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The homometallic wheel compound [Cr8F8(O2CCMe3)16] formed with fluorine and pivalic acid ligands can be modified by introducing in the synthesis process a divalent cation M capable of octahedral coordination instead of one of the trivalent Cr centres in the ring. Heterometallic mono-anionic species [Cr7MF8(O2CCMe3)16] can form diethylammonium salts and be crystallized from ethylacetate solution as compounds with the general formula [NH2Et2][Cr7MF8(tBuCO2)16][C4H8O2]0.5 for M = Mn, Fe, Co, Ni, Cu, Zn and Cd. Their structures are isomorphous, belonging to the space group P21/c. The study has determined the degree of order for the individual M heterometal over the possible metal positions of the ring in the crystal structure by modelling based on X-ray diffraction data. The model took into account disorder in tert-butyl groups of the pivalate ligands and in the position and orientation of the ethylacetate solvent molecule. The heterometal turned out to be partly ordered in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614019179/pi5020sup1.cif
Contains datablocks cr7mn_single, cr7fe, cr7co, cr7ni, cr7zn, cr7cd_doubleMmodel_slut

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614019179/pi5020cr7mn_singlesup2.hkl
Contains datablock cr7mn_single

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614019179/pi5020cr7fesup3.hkl
Contains datablock cr7fe

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614019179/pi5020cr7cosup4.hkl
Contains datablock cr7co

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614019179/pi5020cr7nisup5.hkl
Contains datablock cr7ni

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614019179/pi5020cr7znsup6.hkl
Contains datablock cr7zn

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614019179/pi5020cr7cd_doubleMmodel_slutsup7.hkl
Contains datablock cr7cd_doubleMmodel_slut

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520614019179/pi5020sup8.pdf
Extra figures and tables

txt

Text file https://doi.org/10.1107/S2052520614019179/pi5020sup9.txt
CIF for M=Cu from Engelhardt (2008)

CCDC references: 1021138; 1021139; 1021140; 1021141; 1021142; 1021143

Experimental top

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1.

Results and discussion top

Computing details top

For all compounds, program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
(cr7mn_single) top
Crystal data top
C85.39H157.50Cr7.01F8MnNO33.50Z = 4
Mr = 2307.09F(000) = 4839
Monoclinic, P21/cDx = 1.287 Mg m3
a = 24.9224 (10) ÅMo Kα radiation, λ = 0.71073 Å
b = 16.5198 (7) ŵ = 0.80 mm1
c = 30.8326 (12) ÅT = 273 K
β = 110.356 (2)°0.46 × 0.37 × 0.24 mm
V = 11901.4 (8) Å3
Data collection top
Bruker APEX2
diffractometer
θmax = 25.4°, θmin = 3.5°
21721 independent reflectionsh = ??
16355 reflections with I > 2σ(I)k = ??
Rint = 0.067l = ??
Refinement top
Refinement on F2207 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.073H-atom parameters constrained
wR(F2) = 0.195 w = 1/[σ2(Fo2) + (0.0562P)2 + 67.9675P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.003
21721 reflectionsΔρmax = 1.67 e Å3
1294 parametersΔρmin = 1.02 e Å3
Crystal data top
C85.39H157.50Cr7.01F8MnNO33.50V = 11901.4 (8) Å3
Mr = 2307.09Z = 4
Monoclinic, P21/cMo Kα radiation
a = 24.9224 (10) ŵ = 0.80 mm1
b = 16.5198 (7) ÅT = 273 K
c = 30.8326 (12) Å0.46 × 0.37 × 0.24 mm
β = 110.356 (2)°
Data collection top
Bruker APEX2
diffractometer
16355 reflections with I > 2σ(I)
21721 independent reflectionsRint = 0.067
Refinement top
R[F2 > 2σ(F2)] = 0.073207 restraints
wR(F2) = 0.195H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0562P)2 + 67.9675P]
where P = (Fo2 + 2Fc2)/3
21721 reflectionsΔρmax = 1.67 e Å3
1294 parametersΔρmin = 1.02 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cr10.16936 (4)0.29713 (5)0.80733 (3)0.0370 (4)0.54 (7)
Mn10.16936 (4)0.29713 (5)0.80733 (3)0.0370 (4)0.46 (7)
Cr20.27000 (3)0.35096 (5)0.76121 (3)0.0316 (3)0.83 (7)
Mn20.27000 (3)0.35096 (5)0.76121 (3)0.0316 (3)0.17 (7)
Cr30.34036 (4)0.52363 (5)0.75599 (3)0.0402 (2)
Cr40.37952 (4)0.68525 (5)0.82817 (3)0.0386 (2)
Cr50.32824 (4)0.77567 (5)0.90515 (3)0.0424 (4)0.97 (7)
Mn50.32824 (4)0.77567 (5)0.90515 (3)0.0424 (4)0.03 (7)
Cr60.25414 (4)0.70268 (5)0.97180 (3)0.0475 (4)0.67 (8)
Mn60.25414 (4)0.70268 (5)0.97180 (3)0.0475 (4)0.33 (8)
Cr70.15994 (4)0.54693 (6)0.95774 (3)0.0398 (2)
Cr80.14568 (4)0.36468 (5)0.90381 (3)0.0358 (2)
F10.24123 (11)0.35274 (17)0.81097 (9)0.0334 (6)
F20.27774 (12)0.46684 (17)0.76559 (9)0.0361 (6)
F30.35374 (12)0.57513 (17)0.81507 (9)0.0375 (7)
F40.31918 (12)0.70336 (18)0.85226 (10)0.0409 (7)
F50.30200 (13)0.68559 (17)0.93330 (10)0.0422 (7)
F60.20179 (12)0.62036 (17)0.93264 (10)0.0386 (7)
F70.18985 (12)0.46059 (17)0.92924 (10)0.0369 (6)
F80.15973 (12)0.38555 (17)0.84699 (9)0.0361 (6)
O100.12928 (15)0.3607 (2)0.75052 (13)0.0419 (9)
O110.18273 (16)0.2073 (2)0.76873 (13)0.0427 (9)
O120.26447 (15)0.2343 (2)0.75715 (12)0.0388 (8)
O130.19372 (14)0.3640 (2)0.71463 (11)0.0353 (8)
O200.29906 (15)0.3464 (2)0.71009 (12)0.0387 (8)
O210.32459 (19)0.4703 (3)0.69638 (13)0.0531 (11)
O220.34699 (14)0.3394 (2)0.80688 (12)0.0384 (8)
O230.39503 (15)0.4392 (2)0.78850 (12)0.0410 (9)
O300.40491 (18)0.5784 (3)0.74646 (13)0.0534 (11)
O310.44182 (17)0.6650 (3)0.80505 (14)0.0505 (10)
O320.28749 (19)0.6104 (3)0.72574 (13)0.0555 (11)
O330.32793 (18)0.7201 (2)0.76716 (13)0.0500 (10)
O400.43067 (15)0.6522 (2)0.88885 (13)0.0419 (9)
O410.40956 (15)0.7405 (2)0.93564 (13)0.0439 (9)
O420.40801 (17)0.7957 (2)0.84048 (14)0.0486 (10)
O430.35566 (17)0.8632 (2)0.87470 (17)0.0571 (11)
O500.24847 (19)0.8110 (2)0.87418 (16)0.0563 (11)
O510.20896 (18)0.7865 (2)0.92816 (16)0.0538 (11)
O520.33946 (18)0.8468 (3)0.95910 (18)0.0618 (12)
O530.3086 (3)0.7811 (3)1.00956 (17)0.0758 (15)
O600.20312 (17)0.7218 (3)1.00807 (16)0.0575 (12)
O610.12927 (17)0.6368 (3)0.98284 (14)0.0562 (11)
O620.29588 (17)0.6147 (3)1.01413 (14)0.0557 (11)
O630.22578 (16)0.5314 (3)1.01519 (13)0.0477 (10)
O700.09300 (16)0.5574 (2)0.89989 (13)0.0443 (9)
O710.07483 (15)0.4277 (2)0.87912 (13)0.0413 (9)
O720.11890 (17)0.4706 (3)0.98396 (13)0.0526 (11)
O730.13333 (18)0.3455 (3)0.96176 (14)0.0515 (10)
O800.09889 (16)0.2691 (2)0.87865 (12)0.0416 (9)
O810.09622 (19)0.2503 (2)0.80586 (13)0.0529 (11)
O820.21551 (16)0.2987 (2)0.92682 (12)0.0422 (9)
O830.21352 (16)0.2322 (2)0.86319 (11)0.0390 (8)
C100.2245 (2)0.1884 (3)0.75639 (17)0.0362 (11)
C110.2254 (3)0.1080 (4)0.7339 (2)0.0608 (12)*0.637 (6)
C120.1847 (3)0.1127 (6)0.6842 (2)0.0608 (12)*0.637 (6)
H12A0.19580.15650.66870.091*0.319 (3)
H12B0.14650.12170.68380.091*0.319 (3)
H12C0.18600.06280.66870.091*0.319 (3)
H12D0.15640.07080.67870.091*0.319 (3)
H12E0.20580.10560.66370.091*0.319 (3)
H12F0.16620.16450.67880.091*0.319 (3)
C130.2044 (4)0.0450 (6)0.7600 (3)0.0608 (12)*0.637 (6)
H13A0.16590.05740.75750.091*0.319 (3)
H13B0.22860.04530.79200.091*0.319 (3)
H13C0.20560.00750.74700.091*0.319 (3)
H13D0.23420.00610.77350.091*0.319 (3)
H13E0.17140.01820.73900.091*0.319 (3)
H13F0.19450.07090.78400.091*0.319 (3)
C140.2848 (3)0.0859 (7)0.7347 (3)0.0608 (12)*0.637 (6)
H14A0.29810.12640.71850.091*0.319 (3)
H14B0.28350.03440.72000.091*0.319 (3)
H14C0.31050.08280.76620.091*0.319 (3)
H14D0.29670.03600.75130.091*0.319 (3)
H14E0.31120.12810.74980.091*0.319 (3)
H14F0.28420.07960.70360.091*0.319 (3)
C11A0.2290 (5)0.0971 (7)0.7472 (4)0.0608 (12)*0.363 (6)
C12A0.1696 (4)0.0618 (11)0.7242 (5)0.0608 (12)*0.363 (6)
H12G0.14740.07000.74380.091*0.181 (3)
H12H0.17260.00480.71920.091*0.181 (3)
H12I0.15120.08810.69500.091*0.181 (3)
H12J0.16680.03860.69490.091*0.181 (3)
H12K0.14150.10380.71950.091*0.181 (3)
H12L0.16300.02050.74370.091*0.181 (3)
C13A0.2585 (6)0.0541 (11)0.7929 (4)0.0608 (12)*0.363 (6)
H13G0.23610.06050.81250.091*0.181 (3)
H13H0.29580.07700.80770.091*0.181 (3)
H13I0.26210.00250.78730.091*0.181 (3)
H13J0.29320.02950.79250.091*0.181 (3)
H13K0.23360.01300.79730.091*0.181 (3)
H13L0.26720.09250.81770.091*0.181 (3)
C14A0.2638 (6)0.0858 (12)0.7159 (5)0.0608 (12)*0.363 (6)
H14G0.24510.11280.68700.091*0.181 (3)
H14H0.26710.02910.71040.091*0.181 (3)
H14I0.30130.10840.73050.091*0.181 (3)
H14J0.29720.05410.73160.091*0.181 (3)
H14K0.27530.13780.70820.091*0.181 (3)
H14L0.24100.05850.68810.091*0.181 (3)
C150.1440 (2)0.3725 (3)0.71568 (19)0.0376 (12)
C160.0983 (2)0.4005 (4)0.67139 (19)0.045 (3)0.854 (11)
C170.0389 (2)0.3952 (5)0.6744 (3)0.082 (3)0.854 (11)
H17A0.01100.41050.64520.123*0.427 (5)
H17B0.03650.43090.69820.123*0.427 (5)
H17C0.03180.34060.68170.123*0.427 (5)
H17D0.04190.37750.70480.123*0.427 (5)
H17E0.01640.35710.65190.123*0.427 (5)
H17F0.02110.44740.66840.123*0.427 (5)
C180.1014 (3)0.3477 (5)0.6321 (2)0.085 (4)0.854 (11)
H18A0.07120.36250.60400.127*0.427 (5)
H18B0.09710.29190.63900.127*0.427 (5)
H18C0.13770.35520.62830.127*0.427 (5)
H18D0.13280.31060.64360.127*0.427 (5)
H18E0.10690.38110.60850.127*0.427 (5)
H18F0.06630.31790.61920.127*0.427 (5)
C190.1115 (3)0.4876 (4)0.6631 (3)0.101 (4)0.854 (11)
H19A0.08290.50710.63530.152*0.427 (5)
H19B0.14840.49030.65990.152*0.427 (5)
H19C0.11140.52040.68880.152*0.427 (5)
H19D0.14560.50470.68740.152*0.427 (5)
H19E0.08010.52150.66270.152*0.427 (5)
H19F0.11710.49150.63390.152*0.427 (5)
C16A0.0990 (11)0.3875 (16)0.6701 (8)0.06 (3)*0.146 (11)
C17A0.0660 (16)0.3099 (15)0.6524 (14)0.052 (12)*0.146 (11)
H17G0.04440.29570.67170.078*0.073 (5)
H17H0.09240.26710.65310.078*0.073 (5)
H17I0.04040.31780.62120.078*0.073 (5)
H17J0.07370.29140.62560.078*0.073 (5)
H17K0.02580.31990.64430.078*0.073 (5)
H17L0.07770.26930.67610.078*0.073 (5)
C18A0.1237 (14)0.419 (2)0.6347 (12)0.056 (12)*0.146 (11)
H18G0.14580.37700.62740.083*0.073 (5)
H18H0.14780.46470.64720.083*0.073 (5)
H18I0.09300.43480.60720.083*0.073 (5)
H18J0.11190.47400.62720.083*0.073 (5)
H18K0.10990.38630.60730.083*0.073 (5)
H18L0.16470.41620.64730.083*0.073 (5)
C19A0.0590 (17)0.4505 (19)0.6780 (14)0.066 (14)*0.146 (11)
H19G0.04360.43080.70050.098*0.073 (5)
H19H0.02830.46090.64940.098*0.073 (5)
H19I0.07970.49970.68900.098*0.073 (5)
H19J0.05750.49680.65880.098*0.073 (5)
H19K0.07280.46670.70990.098*0.073 (5)
H19L0.02130.42790.67030.098*0.073 (5)
C200.3120 (2)0.3973 (4)0.68541 (19)0.0451 (13)
C210.3122 (2)0.3704 (3)0.63857 (16)0.0573 (17)
C220.2989 (3)0.2809 (3)0.6310 (2)0.106 (4)
H22A0.29940.26540.60110.158*0.5
H22B0.26170.27030.63260.158*0.5
H22C0.32720.25030.65450.158*0.5
H22D0.29280.25860.65770.158*0.5
H22E0.33040.25370.62620.158*0.5
H22F0.26500.27360.60430.158*0.5
C230.2670 (2)0.4193 (4)0.6022 (2)0.089 (3)
H23A0.26620.40360.57200.133*0.5
H23B0.27610.47590.60690.133*0.5
H23C0.23030.40950.60480.133*0.5
H23D0.24890.45570.61710.133*0.5
H23E0.23890.38340.58220.133*0.5
H23F0.28470.44980.58430.133*0.5
C240.37065 (19)0.3879 (4)0.6359 (2)0.0629 (18)
H24A0.37140.37100.60630.094*0.5
H24B0.39930.35880.65990.094*0.5
H24C0.37830.44490.63970.094*0.5
H24D0.39460.41210.66430.094*0.5
H24E0.36670.42430.61070.094*0.5
H24F0.38770.33820.63090.094*0.5
C250.3919 (2)0.3786 (3)0.81122 (18)0.0386 (12)
C260.44742 (18)0.3495 (3)0.84768 (16)0.0537 (16)
C270.4956 (3)0.3506 (4)0.8282 (2)0.079 (2)
H27A0.52790.32160.84870.118*
H27B0.50640.40550.82540.118*
H27C0.48300.32520.79830.118*
C280.4604 (3)0.4089 (4)0.8875 (2)0.105 (4)
H28A0.43500.39910.90430.157*
H28B0.45500.46310.87560.157*
H28C0.49930.40200.90770.157*
C290.4407 (3)0.2649 (3)0.8640 (2)0.069 (2)
H29A0.47770.24350.88170.103*
H29B0.42300.23070.83770.103*
H29C0.41730.26680.88300.103*
C300.4443 (3)0.6251 (4)0.77114 (19)0.0490 (14)
C310.4979 (2)0.6313 (3)0.75956 (15)0.0599 (17)
C320.4833 (3)0.6283 (4)0.70760 (14)0.0596 (17)
H32A0.46050.67460.69370.089*
H32B0.46220.57970.69560.089*
H32C0.51790.62850.70060.089*
C330.5348 (3)0.5592 (5)0.7819 (2)0.123 (5)
H33A0.57450.57420.79140.185*
H33B0.52740.51560.76010.185*
H33C0.52600.54230.80840.185*
C340.5294 (4)0.7092 (4)0.7787 (2)0.122 (5)
H34A0.56720.70710.77710.183*
H34B0.53210.71560.81030.183*
H34C0.50890.75420.76080.183*
C350.2911 (3)0.6848 (4)0.7335 (2)0.0564 (17)
C360.2517 (3)0.7376 (4)0.6965 (2)0.050 (2)*0.769 (11)
C370.2713 (3)0.7412 (6)0.6551 (3)0.083 (4)0.769 (11)
H37A0.24570.77490.63160.125*0.385 (5)
H37B0.27140.68760.64310.125*0.385 (5)
H37C0.30930.76330.66450.125*0.385 (5)
H37D0.30520.70900.66120.125*0.385 (5)
H37E0.27950.79630.64970.125*0.385 (5)
H37F0.24160.72060.62830.125*0.385 (5)
C380.2508 (5)0.8224 (4)0.7152 (3)0.116 (6)0.769 (11)
H38A0.22680.85650.69100.175*0.385 (5)
H38B0.28900.84390.72630.175*0.385 (5)
H38C0.23620.82050.74010.175*0.385 (5)
H38D0.27450.82410.74730.175*0.385 (5)
H38E0.21230.83670.71200.175*0.385 (5)
H38F0.26520.86010.69810.175*0.385 (5)
C390.1922 (3)0.7011 (6)0.6820 (3)0.074 (4)0.769 (11)
H39A0.16650.73250.65720.111*0.385 (5)
H39B0.17910.70120.70780.111*0.385 (5)
H39C0.19340.64650.67170.111*0.385 (5)
H39D0.19280.65430.70060.111*0.385 (5)
H39E0.18020.68560.65000.111*0.385 (5)
H39F0.16600.74030.68610.111*0.385 (5)
C36A0.2316 (9)0.7447 (11)0.7082 (7)0.050 (2)*0.231 (11)
C37A0.2536 (13)0.8001 (18)0.6789 (10)0.083 (8)*0.231 (11)
H37G0.26990.76820.66050.124*0.115 (5)
H37H0.28230.83550.69860.124*0.115 (5)
H37I0.22250.83180.65890.124*0.115 (5)
H37J0.24660.85540.68480.124*0.115 (5)
H37K0.23410.78810.64670.124*0.115 (5)
H37L0.29390.79180.68650.124*0.115 (5)
C38A0.2130 (14)0.7951 (18)0.7417 (9)0.083 (8)*0.231 (11)
H38G0.24520.82490.76170.124*0.115 (5)
H38H0.19850.76010.75990.124*0.115 (5)
H38I0.18360.83220.72470.124*0.115 (5)
H38J0.17300.78650.73580.124*0.115 (5)
H38K0.21970.85130.73760.124*0.115 (5)
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H87C0.26390.19480.99620.109*0.394 (7)
H87D0.28950.15371.00160.109*0.394 (7)
H87E0.27420.24540.99110.109*0.394 (7)
H87F0.33570.21400.99680.109*0.394 (7)
C880.2507 (5)0.0988 (5)0.9247 (4)0.143 (8)0.788 (15)
H88A0.23970.08710.89230.215*0.394 (7)
H88B0.21770.09590.93390.215*0.394 (7)
H88C0.27870.06000.94200.215*0.394 (7)
H88D0.25100.07500.95320.215*0.394 (7)
H88E0.27300.06610.91150.215*0.394 (7)
H88F0.21200.10200.90350.215*0.394 (7)
C890.3277 (4)0.1878 (8)0.9184 (3)0.096 (5)0.788 (15)
H89A0.31550.17820.88570.145*0.394 (7)
H89B0.35520.14750.93440.145*0.394 (7)
H89C0.34470.24050.92520.145*0.394 (7)
H89D0.36150.19930.94450.145*0.394 (7)
H89E0.32180.22990.89580.145*0.394 (7)
H89F0.33220.13690.90500.145*0.394 (7)
C86A0.273 (2)0.179 (3)0.9398 (15)0.056 (2)0.212 (15)
C87A0.3248 (10)0.221 (2)0.9733 (8)0.097 (10)*0.212 (15)
H87G0.34260.25400.95650.145*0.106 (7)
H87H0.35160.18130.99100.145*0.106 (7)
H87I0.31300.25470.99380.145*0.106 (7)
H87J0.32890.20601.00440.145*0.106 (7)
H87K0.31990.27870.96980.145*0.106 (7)
H87L0.35840.20530.96700.145*0.106 (7)
C88A0.2361 (12)0.139 (2)0.9536 (11)0.097 (10)*0.212 (15)
H88G0.25540.09630.97400.145*0.106 (7)
H88H0.20660.11690.92720.145*0.106 (7)
H88I0.21930.17550.96960.145*0.106 (7)
H88J0.19880.16290.93990.145*0.106 (7)
H88K0.24760.14220.98670.145*0.106 (7)
H88L0.23490.08360.94430.145*0.106 (7)
C89A0.3000 (14)0.1241 (18)0.9079 (10)0.097 (10)*0.212 (15)
H89G0.32670.15600.89900.145*0.106 (7)
H89H0.26970.10630.88060.145*0.106 (7)
H89I0.31930.07790.92530.145*0.106 (7)
H89J0.28370.07080.90420.145*0.106 (7)
H89K0.34080.12050.92260.145*0.106 (7)
H89L0.29120.14890.87800.145*0.106 (7)
C40.3198 (7)0.4281 (10)0.9166 (6)0.059 (2)*0.408 (6)
H4A0.30400.42780.94080.088*0.408 (6)
H4B0.36080.42910.92980.088*0.408 (6)
H4C0.30780.38020.89800.088*0.408 (6)
C30.3000 (7)0.4984 (16)0.8881 (8)0.0531 (16)*0.408 (6)
H3A0.30760.54490.90860.064*0.408 (6)
H3B0.32380.50430.86920.064*0.408 (6)
N10.2425 (5)0.5038 (8)0.8583 (4)0.050 (2)*0.408 (6)
H1A0.23500.45450.84010.061*0.408 (6)
H1B0.21970.50050.87810.061*0.408 (6)
C10.2184 (7)0.5670 (16)0.8268 (8)0.0531 (16)*0.408 (6)
H1C0.23930.56920.80550.064*0.408 (6)
H1D0.22640.61720.84420.064*0.408 (6)
C20.1586 (6)0.5672 (11)0.7995 (6)0.059 (2)*0.408 (6)
H2A0.14880.51750.78240.088*0.408 (6)
H2B0.15030.61200.77830.088*0.408 (6)
H2C0.13650.57220.81940.088*0.408 (6)
C4A0.3482 (12)0.508 (2)0.9313 (10)0.059 (2)*0.218 (10)
H4A10.37270.54520.92300.088*0.218 (10)
H4A20.36660.45630.93860.088*0.218 (10)
H4A30.34060.52860.95770.088*0.218 (10)
C3A0.2953 (15)0.500 (2)0.8932 (12)0.0531 (16)*0.218 (10)
H3A10.30210.46070.87210.064*0.218 (10)
H3A20.26830.47480.90540.064*0.218 (10)
N1A0.2670 (9)0.5660 (14)0.8660 (8)0.050 (2)*0.218 (10)
H1A10.29190.58520.85000.061*0.218 (10)
H1A20.26620.60840.88760.061*0.218 (10)
C1A0.2114 (11)0.563 (2)0.8325 (11)0.0531 (16)*0.218 (10)
H1A30.18540.55080.84880.064*0.218 (10)
H1A40.21040.51700.81270.064*0.218 (10)
C2A0.1875 (14)0.6304 (17)0.8027 (11)0.059 (2)*0.218 (10)
H2A10.17450.67040.81940.088*0.218 (10)
H2A20.15590.61230.77650.088*0.218 (10)
H2A30.21620.65360.79230.088*0.218 (10)
C4B0.3309 (8)0.4770 (13)0.9390 (6)0.059 (2)*0.373 (10)
H4B10.33420.52610.95640.088*0.373 (10)
H4B20.36850.45670.94300.088*0.373 (10)
H4B30.31030.43740.94970.088*0.373 (10)
C3B0.3008 (9)0.4932 (17)0.8909 (8)0.0531 (16)*0.373 (10)
H3B10.32890.51120.87770.064*0.373 (10)
H3B20.28590.44190.87630.064*0.373 (10)
N1B0.2552 (6)0.5492 (10)0.8770 (5)0.050 (2)*0.373 (10)
H1B10.27150.60130.88930.061*0.373 (10)
H1B20.22970.53440.89340.061*0.373 (10)
C1B0.2202 (9)0.5628 (18)0.8306 (7)0.0531 (16)*0.373 (10)
H1B30.20290.51150.81790.064*0.373 (10)
H1B40.24480.57870.81370.064*0.373 (10)
C2B0.1752 (7)0.6216 (11)0.8211 (7)0.059 (2)*0.373 (10)
H2B10.14560.60150.83160.088*0.373 (10)
H2B20.15950.63150.78840.088*0.373 (10)
H2B30.19020.67110.83700.088*0.373 (10)
O990.0284 (3)0.0147 (6)1.0084 (3)0.149 (3)*
C990.0505 (8)0.0303 (11)0.9709 (7)0.164 (6)*
O980.0207 (10)0.0005 (15)0.9366 (9)0.185 (8)*0.5
C980.1054 (12)0.0555 (17)0.9929 (10)0.145 (9)*0.5
H98A0.13070.00980.99890.218*0.5
H98B0.10830.08091.02170.218*0.5
H98C0.11580.09360.97370.218*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.0500 (6)0.0283 (5)0.0352 (5)0.0023 (4)0.0180 (4)0.0011 (3)
Mn10.0500 (6)0.0283 (5)0.0352 (5)0.0023 (4)0.0180 (4)0.0011 (3)
Cr20.0309 (5)0.0340 (5)0.0263 (5)0.0044 (3)0.0054 (3)0.0035 (3)
Mn20.0309 (5)0.0340 (5)0.0263 (5)0.0044 (3)0.0054 (3)0.0035 (3)
Cr30.0460 (5)0.0406 (5)0.0307 (4)0.0138 (4)0.0092 (4)0.0044 (4)
Cr40.0395 (5)0.0360 (5)0.0336 (4)0.0080 (4)0.0044 (4)0.0005 (4)
Cr50.0296 (5)0.0356 (6)0.0526 (6)0.0061 (4)0.0025 (4)0.0061 (4)
Mn50.0296 (5)0.0356 (6)0.0526 (6)0.0061 (4)0.0025 (4)0.0061 (4)
Cr60.0470 (6)0.0347 (6)0.0608 (7)0.0010 (4)0.0187 (5)0.0138 (4)
Mn60.0470 (6)0.0347 (6)0.0608 (7)0.0010 (4)0.0187 (5)0.0138 (4)
Cr70.0369 (5)0.0453 (5)0.0343 (4)0.0056 (4)0.0088 (4)0.0145 (4)
Cr80.0364 (4)0.0373 (5)0.0314 (4)0.0060 (4)0.0089 (3)0.0065 (3)
F10.0323 (14)0.0381 (15)0.0262 (13)0.0064 (12)0.0056 (11)0.0063 (12)
F20.0381 (15)0.0342 (15)0.0310 (14)0.0039 (12)0.0056 (12)0.0016 (12)
F30.0400 (16)0.0379 (16)0.0290 (14)0.0066 (13)0.0050 (12)0.0005 (12)
F40.0296 (15)0.0367 (16)0.0447 (17)0.0037 (12)0.0016 (13)0.0023 (13)
F50.0429 (17)0.0290 (15)0.0447 (17)0.0032 (13)0.0024 (14)0.0060 (13)
F60.0345 (15)0.0379 (16)0.0381 (16)0.0034 (12)0.0061 (12)0.0137 (13)
F70.0323 (15)0.0411 (16)0.0347 (15)0.0044 (12)0.0082 (12)0.0084 (13)
F80.0409 (16)0.0348 (15)0.0298 (14)0.0064 (12)0.0084 (12)0.0012 (12)
O100.0346 (19)0.042 (2)0.048 (2)0.0039 (16)0.0129 (17)0.0125 (17)
O110.042 (2)0.0315 (19)0.051 (2)0.0060 (16)0.0113 (18)0.0025 (17)
O120.0371 (19)0.0339 (19)0.041 (2)0.0004 (16)0.0073 (16)0.0073 (16)
O130.0292 (18)0.042 (2)0.0290 (17)0.0037 (15)0.0031 (14)0.0057 (15)
O200.0380 (19)0.045 (2)0.0317 (18)0.0050 (16)0.0103 (15)0.0057 (16)
O210.070 (3)0.054 (3)0.034 (2)0.019 (2)0.0163 (19)0.0044 (18)
O220.0312 (18)0.045 (2)0.0331 (18)0.0001 (16)0.0036 (15)0.0011 (16)
O230.037 (2)0.045 (2)0.039 (2)0.0070 (17)0.0114 (16)0.0121 (17)
O300.063 (3)0.061 (3)0.037 (2)0.024 (2)0.0183 (19)0.0098 (19)
O310.053 (2)0.054 (2)0.046 (2)0.016 (2)0.0191 (19)0.0106 (19)
O320.065 (3)0.046 (2)0.037 (2)0.015 (2)0.0057 (19)0.0046 (18)
O330.061 (3)0.040 (2)0.036 (2)0.0108 (19)0.0006 (18)0.0071 (17)
O400.0350 (19)0.041 (2)0.041 (2)0.0019 (16)0.0028 (16)0.0063 (17)
O410.0342 (19)0.040 (2)0.045 (2)0.0038 (16)0.0012 (16)0.0105 (17)
O420.048 (2)0.039 (2)0.053 (2)0.0081 (18)0.0099 (19)0.0021 (18)
O430.038 (2)0.035 (2)0.090 (3)0.0024 (17)0.012 (2)0.004 (2)
O500.052 (3)0.037 (2)0.069 (3)0.0039 (19)0.007 (2)0.008 (2)
O510.054 (3)0.038 (2)0.063 (3)0.0152 (19)0.011 (2)0.003 (2)
O520.046 (2)0.039 (2)0.082 (3)0.0092 (19)0.002 (2)0.010 (2)
O530.120 (4)0.039 (3)0.061 (3)0.006 (3)0.022 (3)0.018 (2)
O600.040 (2)0.057 (3)0.068 (3)0.0008 (19)0.010 (2)0.032 (2)
O610.040 (2)0.077 (3)0.051 (2)0.005 (2)0.0147 (19)0.030 (2)
O620.038 (2)0.072 (3)0.049 (2)0.009 (2)0.0056 (19)0.023 (2)
O630.038 (2)0.064 (3)0.036 (2)0.0070 (19)0.0070 (17)0.0133 (19)
O700.041 (2)0.043 (2)0.046 (2)0.0017 (17)0.0116 (17)0.0115 (18)
O710.0343 (19)0.043 (2)0.043 (2)0.0045 (16)0.0091 (16)0.0056 (17)
O720.046 (2)0.074 (3)0.040 (2)0.006 (2)0.0174 (18)0.015 (2)
O730.056 (2)0.057 (3)0.043 (2)0.006 (2)0.0187 (19)0.004 (2)
O800.046 (2)0.042 (2)0.0332 (19)0.0114 (17)0.0088 (16)0.0031 (16)
O810.078 (3)0.042 (2)0.031 (2)0.022 (2)0.010 (2)0.0046 (17)
O820.049 (2)0.042 (2)0.0289 (18)0.0047 (17)0.0042 (16)0.0025 (16)
O830.051 (2)0.0319 (19)0.0286 (18)0.0025 (16)0.0068 (16)0.0023 (15)
C100.036 (3)0.036 (3)0.033 (3)0.001 (2)0.007 (2)0.001 (2)
C150.035 (3)0.028 (3)0.043 (3)0.002 (2)0.006 (2)0.009 (2)
C160.028 (4)0.036 (4)0.058 (6)0.005 (3)0.003 (3)0.003 (3)
C170.035 (4)0.092 (7)0.098 (7)0.011 (4)0.002 (4)0.020 (6)
C180.066 (6)0.110 (8)0.048 (5)0.030 (6)0.018 (4)0.012 (5)
C190.076 (6)0.052 (5)0.134 (10)0.001 (5)0.015 (6)0.036 (6)
C200.048 (3)0.053 (4)0.033 (3)0.012 (3)0.014 (2)0.006 (3)
C210.078 (5)0.061 (4)0.038 (3)0.019 (3)0.026 (3)0.011 (3)
C220.187 (10)0.085 (6)0.072 (5)0.064 (7)0.080 (6)0.046 (5)
C230.063 (5)0.166 (9)0.030 (3)0.013 (5)0.006 (3)0.016 (4)
C240.076 (5)0.072 (5)0.050 (4)0.004 (4)0.035 (3)0.006 (3)
C250.033 (3)0.043 (3)0.037 (3)0.004 (2)0.009 (2)0.016 (2)
C260.032 (3)0.060 (4)0.057 (4)0.005 (3)0.001 (3)0.019 (3)
C270.044 (4)0.072 (5)0.119 (7)0.009 (3)0.028 (4)0.008 (5)
C280.077 (5)0.124 (8)0.069 (5)0.041 (5)0.032 (4)0.052 (5)
C290.051 (4)0.079 (5)0.061 (4)0.014 (4)0.001 (3)0.013 (4)
C300.056 (4)0.053 (4)0.037 (3)0.016 (3)0.015 (3)0.001 (3)
C310.064 (4)0.074 (5)0.046 (4)0.022 (4)0.026 (3)0.006 (3)
C320.086 (5)0.053 (4)0.053 (4)0.013 (3)0.041 (4)0.006 (3)
C330.061 (5)0.210 (13)0.112 (8)0.027 (7)0.046 (5)0.082 (8)
C340.139 (9)0.169 (10)0.089 (6)0.112 (8)0.080 (6)0.067 (7)
C350.063 (4)0.052 (4)0.039 (3)0.011 (3)0.002 (3)0.012 (3)
C370.067 (6)0.105 (9)0.064 (6)0.014 (6)0.005 (5)0.054 (6)
C380.137 (12)0.059 (7)0.097 (9)0.044 (7)0.030 (8)0.003 (6)
C390.044 (5)0.107 (9)0.060 (6)0.015 (5)0.004 (4)0.051 (6)
C400.041 (3)0.036 (3)0.063 (4)0.005 (3)0.003 (3)0.009 (3)
C410.058 (5)0.035 (4)0.103 (7)0.011 (3)0.020 (4)0.009 (4)
C420.138 (11)0.077 (7)0.120 (9)0.018 (7)0.063 (8)0.020 (6)
C430.168 (12)0.029 (5)0.211 (15)0.028 (6)0.109 (12)0.010 (6)
C440.065 (6)0.061 (6)0.168 (12)0.032 (5)0.025 (6)0.008 (6)
C450.036 (3)0.033 (3)0.040 (3)0.000 (2)0.002 (2)0.003 (2)
C460.037 (3)0.076 (5)0.054 (4)0.017 (3)0.013 (3)0.017 (3)
C470.032 (4)0.167 (12)0.108 (8)0.013 (6)0.001 (5)0.033 (8)
C480.111 (8)0.063 (6)0.070 (6)0.035 (5)0.041 (6)0.006 (5)
C490.066 (6)0.082 (6)0.067 (6)0.017 (5)0.036 (5)0.028 (5)
C500.071 (5)0.038 (4)0.063 (5)0.009 (3)0.005 (4)0.019 (3)
C510.079 (5)0.055 (4)0.102 (6)0.004 (4)0.001 (5)0.045 (4)
C550.038 (3)0.021 (3)0.099 (6)0.000 (2)0.009 (3)0.000 (3)
C560.064 (5)0.068 (5)0.133 (8)0.017 (4)0.018 (5)0.059 (5)
C580.050 (4)0.084 (6)0.096 (6)0.002 (4)0.008 (4)0.005 (5)
C590.082 (7)0.050 (5)0.36 (2)0.037 (5)0.036 (10)0.042 (9)
C600.042 (3)0.064 (4)0.042 (3)0.007 (3)0.007 (3)0.019 (3)
C610.051 (4)0.086 (5)0.047 (4)0.018 (3)0.010 (3)0.024 (3)
C620.055 (4)0.119 (7)0.074 (5)0.033 (5)0.018 (4)0.011 (5)
C630.089 (6)0.085 (6)0.085 (6)0.024 (5)0.027 (5)0.037 (5)
C640.072 (5)0.122 (7)0.052 (4)0.009 (5)0.028 (4)0.023 (4)
C650.041 (3)0.051 (4)0.041 (3)0.003 (3)0.011 (3)0.017 (3)
C660.042 (3)0.083 (5)0.060 (4)0.006 (3)0.003 (3)0.010 (4)
C670.051 (5)0.124 (9)0.195 (12)0.015 (5)0.037 (6)0.047 (9)
C680.200 (14)0.30 (2)0.037 (5)0.154 (14)0.004 (6)0.014 (8)
C690.079 (6)0.079 (6)0.164 (10)0.006 (5)0.012 (6)0.033 (7)
C700.044 (3)0.076 (5)0.038 (3)0.014 (3)0.010 (3)0.000 (3)
C710.080 (5)0.129 (8)0.055 (4)0.033 (5)0.029 (4)0.002 (5)
C750.037 (3)0.049 (3)0.036 (3)0.003 (2)0.014 (2)0.007 (2)
C760.041 (3)0.052 (4)0.058 (4)0.001 (3)0.002 (3)0.000 (3)
C770.102 (6)0.096 (6)0.049 (4)0.029 (5)0.013 (4)0.016 (4)
C780.047 (4)0.058 (4)0.075 (5)0.006 (3)0.006 (3)0.006 (4)
C790.038 (4)0.068 (5)0.153 (9)0.001 (3)0.016 (4)0.023 (5)
C800.056 (3)0.027 (3)0.039 (3)0.004 (2)0.006 (3)0.003 (2)
C810.054 (4)0.040 (3)0.062 (4)0.011 (3)0.006 (3)0.004 (3)
C820.060 (5)0.114 (7)0.083 (6)0.007 (5)0.013 (4)0.010 (5)
C830.073 (5)0.092 (6)0.103 (7)0.044 (5)0.032 (5)0.014 (5)
C840.097 (7)0.037 (4)0.182 (11)0.018 (4)0.027 (7)0.004 (5)
C850.046 (3)0.034 (3)0.032 (3)0.006 (2)0.008 (2)0.003 (2)
C860.069 (4)0.050 (4)0.034 (4)0.007 (3)0.003 (3)0.011 (3)
C870.063 (6)0.100 (8)0.036 (4)0.029 (5)0.005 (4)0.005 (5)
C880.157 (13)0.038 (6)0.134 (12)0.001 (7)0.076 (10)0.017 (6)
C890.085 (8)0.128 (11)0.062 (6)0.065 (8)0.007 (5)0.011 (6)
C86A0.069 (4)0.050 (4)0.034 (4)0.007 (3)0.003 (3)0.011 (3)
Geometric parameters (Å, º) top
Cr1—O811.966 (4)C11A—C14A1.517 (3)
Cr1—F81.972 (3)C11A—C13A1.520 (3)
Cr1—F11.981 (3)C15—C16A1.48 (2)
Cr1—O101.988 (4)C15—C161.515 (7)
Cr1—O112.001 (4)C16—C191.517 (3)
Cr1—O832.003 (3)C16—C181.517 (3)
Cr2—F11.906 (3)C16—C171.517 (3)
Cr2—F21.924 (3)C16A—C19A1.518 (3)
Cr2—O121.932 (4)C16A—C18A1.518 (3)
Cr2—O201.952 (4)C16A—C17A1.518 (3)
Cr2—O221.955 (3)C20—C211.513 (7)
Cr2—O131.955 (3)C21—C241.516 (3)
Cr3—F21.930 (3)C21—C231.516 (3)
Cr3—F31.931 (3)C21—C221.516 (3)
Cr3—O321.951 (4)C25—C261.525 (7)
Cr3—O211.951 (4)C26—C291.514 (3)
Cr3—O301.955 (4)C26—C281.515 (3)
Cr3—O231.963 (4)C26—C271.518 (3)
Cr4—F41.918 (3)C30—C311.502 (8)
Cr4—F31.925 (3)C31—C341.515 (3)
Cr4—O401.940 (4)C31—C321.515 (3)
Cr4—O421.947 (4)C31—C331.516 (3)
Cr4—O311.949 (4)C35—C361.499 (8)
Cr4—O331.960 (4)C35—C36A1.73 (2)
Cr5—F51.947 (3)C36—C391.517 (3)
Cr5—F41.970 (3)C36—C381.517 (3)
Cr5—O501.971 (4)C36—C371.518 (3)
Cr5—O431.971 (5)C36A—C37A1.518 (3)
Cr5—O521.976 (5)C36A—C39A1.518 (3)
Cr5—O412.001 (4)C36A—C38A1.519 (3)
Cr6—O531.943 (5)C40—C411.513 (8)
Cr6—F51.974 (3)C41—C431.513 (3)
Cr6—F61.978 (3)C41—C441.514 (3)
Cr6—O511.985 (4)C41—C44A1.518 (3)
Cr6—O621.989 (5)C41—C42A1.518 (3)
Cr6—O601.989 (4)C41—C43A1.519 (3)
Cr7—F61.929 (3)C41—C421.521 (3)
Cr7—O611.949 (4)C45—C461.511 (7)
Cr7—F71.954 (3)C46—C481.514 (3)
Cr7—O721.966 (5)C46—C491.515 (3)
Cr7—O631.968 (4)C46—C49A1.517 (3)
Cr7—O701.981 (4)C46—C47A1.517 (3)
Cr8—F71.933 (3)C46—C471.518 (3)
Cr8—F81.933 (3)C46—C48A1.518 (3)
Cr8—O731.942 (4)C50—C511.503 (8)
Cr8—O801.956 (4)C51—C54A1.514 (3)
Cr8—O711.961 (4)C51—C531.517 (3)
Cr8—O821.965 (4)C51—C54B1.517 (3)
F1—N12.885 (14)C51—C52C1.517 (3)
F1—N1B3.783 (16)C51—C52A1.517 (3)
F1—N1A3.87 (2)C51—C52B1.517 (3)
F2—N13.326 (13)C51—C541.518 (3)
F2—N1A3.59 (3)C51—C53A1.518 (3)
F2—N1B3.913 (15)C51—C521.519 (3)
F3—N1A3.09 (3)C51—C53B1.520 (3)
F3—N1B3.622 (17)C51—C53C1.520 (3)
F3—N13.663 (13)C55—C561.540 (8)
F4—N1A2.72 (3)C56—C571.515 (3)
F4—N1B3.234 (18)C56—C591.517 (3)
F4—N13.848 (13)C56—C581.520 (3)
F5—N1A2.78 (2)C60—C611.509 (7)
F5—N1B2.835 (17)C61—C631.515 (3)
F5—N13.766 (14)C61—C641.516 (3)
F6—N1B2.772 (15)C61—C621.517 (3)
F6—N1A3.16 (3)C65—C661.495 (8)
F6—N13.407 (14)C66—C681.513 (3)
F7—N13.002 (13)C66—C671.516 (3)
F7—N1B3.036 (18)C66—C691.518 (3)
F7—N1A3.63 (3)C70—C711.517 (8)
F8—N12.774 (13)C71—C72A1.511 (3)
F8—N1B3.507 (18)C71—C731.514 (3)
O10—C151.266 (7)C71—C741.516 (3)
O11—C101.265 (6)C71—C73A1.521 (3)
O12—C101.247 (6)C71—C74A1.527 (3)
O13—C151.258 (6)C71—C721.528 (3)
O20—C201.249 (7)C75—C761.503 (7)
O21—C201.262 (7)C76—C781.516 (3)
O22—C251.259 (6)C76—C771.517 (3)
O23—C251.240 (7)C76—C791.518 (3)
O30—C301.273 (7)C80—C811.493 (7)
O31—C301.256 (7)C81—C841.515 (3)
O32—C351.250 (8)C81—C821.515 (3)
O33—C351.264 (7)C81—C831.516 (3)
O40—C451.257 (6)C85—C861.514 (9)
O41—C451.254 (6)C85—C86A1.59 (4)
O42—C401.265 (7)C86—C881.519 (3)
O43—C401.250 (8)C86—C871.519 (3)
O50—C551.268 (8)C86—C891.522 (3)
O51—C551.240 (9)C86A—C88A1.32 (6)
O52—C501.279 (9)C86A—C87A1.51 (5)
O53—C501.245 (10)C86A—C89A1.64 (5)
O60—C601.251 (7)C4—C31.435 (12)
O61—C601.260 (7)C3—N11.411 (10)
O62—C651.265 (7)N1—C11.411 (10)
O63—C651.258 (7)C1—C21.435 (12)
O70—C751.253 (6)C4A—C3A1.435 (12)
O71—C751.261 (7)C3A—N1A1.411 (10)
O72—C701.270 (8)N1A—C1A1.411 (10)
O73—C701.253 (8)C1A—C2A1.435 (12)
O80—C801.264 (6)C4B—C3B1.435 (12)
O81—C801.266 (7)C3B—N1B1.411 (10)
O82—C851.257 (7)N1B—C1B1.411 (10)
O83—C851.256 (6)C1B—C2B1.435 (12)
C10—C111.502 (9)O99—O99i1.415 (16)
C11—C131.514 (3)O99—C991.463 (17)
C11—C141.517 (3)C99—O981.17 (2)
C11—C121.518 (3)C99—C981.36 (3)
C11A—C12A1.517 (3)
O81—Cr1—F889.64 (15)C37A—C36A—C38A109.5 (3)
O81—Cr1—F1175.15 (16)C39A—C36A—C38A109.5 (3)
F8—Cr1—F185.64 (12)C37A—C36A—C35100.6 (16)
O81—Cr1—O1090.57 (16)C39A—C36A—C35112.4 (19)
F8—Cr1—O1091.30 (13)C38A—C36A—C35115.1 (17)
F1—Cr1—O1088.40 (13)O43—C40—O42126.0 (5)
O81—Cr1—O1192.27 (16)O43—C40—C41120.7 (6)
F8—Cr1—O11177.52 (15)O42—C40—C41113.3 (6)
F1—Cr1—O1192.47 (13)C40—C41—C43109.6 (5)
O10—Cr1—O1190.25 (15)C40—C41—C44109.7 (5)
O81—Cr1—O8392.12 (16)C43—C41—C44110.2 (3)
F8—Cr1—O8390.72 (13)C40—C41—C44A118 (3)
F1—Cr1—O8389.09 (14)C40—C41—C42A118 (3)
O10—Cr1—O83176.65 (16)C44A—C41—C42A109.5 (3)
O11—Cr1—O8387.64 (15)C40—C41—C43A90 (3)
F1—Cr2—F289.13 (12)C44A—C41—C43A109.4 (3)
F1—Cr2—O1291.68 (14)C42A—C41—C43A109.4 (3)
F2—Cr2—O12178.41 (14)C40—C41—C42108.5 (5)
F1—Cr2—O20178.66 (14)C43—C41—C42109.5 (3)
F2—Cr2—O2092.21 (14)C44—C41—C42109.4 (3)
O12—Cr2—O2086.99 (16)O41—C45—O40126.2 (5)
F1—Cr2—O2288.38 (13)O41—C45—C46117.9 (5)
F2—Cr2—O2289.84 (14)O40—C45—C46115.9 (5)
O12—Cr2—O2288.82 (15)C45—C46—C48107.2 (4)
O20—Cr2—O2291.76 (15)C45—C46—C49111.8 (4)
F1—Cr2—O1392.74 (13)C48—C46—C49110.0 (3)
F2—Cr2—O1389.45 (14)C45—C46—C49A110.0 (16)
O12—Cr2—O1391.87 (15)C45—C46—C47A113.5 (16)
O20—Cr2—O1387.14 (15)C49A—C46—C47A109.6 (3)
O22—Cr2—O13178.67 (16)C45—C46—C47108.2 (5)
F2—Cr3—F387.31 (12)C48—C46—C47109.8 (3)
F2—Cr3—O3289.01 (16)C49—C46—C47109.7 (3)
F3—Cr3—O3289.64 (15)C45—C46—C48A104.5 (16)
F2—Cr3—O2190.94 (15)C49A—C46—C48A109.6 (3)
F3—Cr3—O21178.22 (16)C47A—C46—C48A109.6 (3)
O32—Cr3—O2190.00 (18)O53—C50—O52125.3 (6)
F2—Cr3—O30178.44 (17)O53—C50—C51117.4 (7)
F3—Cr3—O3093.27 (15)O52—C50—C51117.3 (7)
O32—Cr3—O3092.44 (19)C50—C51—C54A109.2 (7)
O21—Cr3—O3088.49 (17)C50—C51—C53108.3 (7)
F2—Cr3—O2391.79 (14)C50—C51—C54B109.4 (7)
F3—Cr3—O2388.28 (14)C50—C51—C52C107.8 (7)
O32—Cr3—O23177.73 (16)C50—C51—C52A107.5 (8)
O21—Cr3—O2392.11 (17)C54A—C51—C52A110.0 (2)
O30—Cr3—O2386.78 (18)C50—C51—C52B108.0 (8)
F4—Cr4—F388.81 (13)C54B—C51—C52B109.7 (2)
F4—Cr4—O4090.65 (14)C50—C51—C54110.3 (8)
F3—Cr4—O4089.75 (14)C53—C51—C54109.7 (2)
F4—Cr4—O4293.45 (16)C50—C51—C53A111.0 (7)
F3—Cr4—O42177.74 (17)C54A—C51—C53A109.6 (2)
O40—Cr4—O4290.19 (16)C52A—C51—C53A109.4 (2)
F4—Cr4—O31178.53 (16)C50—C51—C52109.6 (8)
F3—Cr4—O3190.67 (15)C53—C51—C52109.5 (2)
O40—Cr4—O3187.98 (17)C54—C51—C52109.3 (2)
O42—Cr4—O3187.07 (18)C50—C51—C53B110.9 (8)
F4—Cr4—O3389.12 (16)C54B—C51—C53B109.5 (2)
F3—Cr4—O3390.97 (14)C52B—C51—C53B109.4 (2)
O40—Cr4—O33179.25 (17)C50—C51—C53C109.9 (8)
O42—Cr4—O3389.11 (16)C52C—C51—C53C109.6 (2)
O31—Cr4—O3392.26 (18)O51—C55—O50127.2 (6)
F5—Cr5—F486.90 (13)O51—C55—C56115.4 (6)
F5—Cr5—O5090.22 (16)O50—C55—C56117.3 (7)
F4—Cr5—O5088.45 (16)C57—C56—C59109.8 (3)
F5—Cr5—O43177.30 (17)C57—C56—C58109.4 (3)
F4—Cr5—O4390.55 (17)C59—C56—C58109.3 (3)
O50—Cr5—O4390.59 (18)C57—C56—C55111.5 (7)
F5—Cr5—O5292.89 (17)C59—C56—C55108.4 (6)
F4—Cr5—O52178.38 (16)C58—C56—C55108.3 (5)
O50—Cr5—O5293.16 (19)O60—C60—O61125.2 (5)
O43—Cr5—O5289.6 (2)O60—C60—C61119.4 (5)
F5—Cr5—O4190.62 (15)O61—C60—C61115.4 (5)
F4—Cr5—O4191.05 (14)C60—C61—C63110.5 (5)
O50—Cr5—O41179.0 (2)C60—C61—C64108.6 (5)
O43—Cr5—O4188.54 (17)C63—C61—C64109.9 (3)
O52—Cr5—O4187.35 (17)C60—C61—C62108.1 (4)
O53—Cr6—F590.80 (19)C63—C61—C62109.9 (3)
O53—Cr6—F6177.2 (2)C64—C61—C62109.8 (3)
F5—Cr6—F686.71 (12)O63—C65—O62124.4 (6)
O53—Cr6—O5193.1 (2)O63—C65—C66117.2 (6)
F5—Cr6—O5190.63 (16)O62—C65—C66118.3 (5)
F6—Cr6—O5188.12 (16)C65—C66—C68107.6 (5)
O53—Cr6—O6289.86 (19)C65—C66—C67111.1 (5)
F5—Cr6—O6290.15 (15)C68—C66—C67110.1 (3)
F6—Cr6—O6288.94 (15)C65—C66—C69108.6 (5)
O51—Cr6—O62176.91 (18)C68—C66—C69109.8 (3)
O53—Cr6—O6090.4 (2)C67—C66—C69109.6 (3)
F5—Cr6—O60177.40 (16)O73—C70—O72125.7 (6)
F6—Cr6—O6092.14 (15)O73—C70—C71116.8 (6)
O51—Cr6—O6087.0 (2)O72—C70—C71117.5 (6)
O62—Cr6—O6092.16 (19)C73—C71—C74110.1 (3)
F6—Cr7—O6191.26 (17)C72A—C71—C70120.7 (9)
F6—Cr7—F786.24 (12)C73—C71—C70115.9 (8)
O61—Cr7—F7176.61 (17)C74—C71—C70111.5 (7)
F6—Cr7—O72178.69 (17)C72A—C71—C73A109.8 (3)
O61—Cr7—O7289.60 (19)C70—C71—C73A107.6 (9)
F7—Cr7—O7292.93 (16)C72A—C71—C74A109.4 (3)
F6—Cr7—O6392.58 (15)C70—C71—C74A99.9 (8)
O61—Cr7—O6393.50 (17)C73A—C71—C74A108.6 (3)
F7—Cr7—O6388.90 (15)C73—C71—C72109.1 (3)
O72—Cr7—O6386.37 (17)C74—C71—C72108.8 (3)
F6—Cr7—O7089.27 (15)C70—C71—C72101.0 (8)
O61—Cr7—O7088.12 (16)O70—C75—O71125.6 (5)
F7—Cr7—O7089.55 (14)O70—C75—C76119.0 (5)
O72—Cr7—O7091.75 (17)O71—C75—C76115.3 (5)
O63—Cr7—O70177.51 (18)C75—C76—C78111.8 (4)
F7—Cr8—F887.96 (12)C75—C76—C77108.4 (4)
F7—Cr8—O7390.59 (15)C78—C76—C77109.7 (3)
F8—Cr8—O73178.46 (16)C75—C76—C79107.5 (4)
F7—Cr8—O80178.07 (15)C78—C76—C79109.7 (3)
F8—Cr8—O8093.19 (14)C77—C76—C79109.7 (3)
O73—Cr8—O8088.27 (17)O80—C80—O81124.9 (5)
F7—Cr8—O7191.77 (14)O80—C80—C81117.5 (5)
F8—Cr8—O7188.63 (14)O81—C80—C81117.6 (5)
O73—Cr8—O7191.95 (17)C80—C81—C84106.3 (4)
O80—Cr8—O7186.71 (16)C80—C81—C82109.8 (5)
F7—Cr8—O8290.04 (14)C84—C81—C82109.9 (3)
F8—Cr8—O8290.54 (14)C80—C81—C83111.0 (4)
O73—Cr8—O8288.92 (17)C84—C81—C83109.9 (3)
O80—Cr8—O8291.50 (16)C82—C81—C83109.9 (3)
O71—Cr8—O82177.98 (16)O83—C85—O82125.4 (5)
Cr2—F1—Cr1122.21 (13)O83—C85—C86115.3 (5)
Cr2—F1—N1118.6 (3)O82—C85—C86119.3 (5)
Cr1—F1—N1106.3 (3)C85—C86—C88108.4 (6)
Cr2—F2—Cr3122.66 (16)C85—C86—C87112.0 (5)
Cr2—F2—N1101.1 (2)C88—C86—C87109.5 (3)
Cr3—F2—N1120.8 (3)C85—C86—C89108.8 (5)
Cr4—F3—Cr3123.35 (15)C88—C86—C89109.1 (3)
Cr4—F3—N1117.9 (2)C87—C86—C89109.0 (3)
Cr3—F3—N1107.3 (2)C88A—C86A—C87A122 (4)
Cr4—F4—Cr5122.38 (14)C88A—C86A—C85100 (3)
Cr4—F4—N1110.8 (2)C87A—C86A—C85110 (3)
Cr5—F4—N1113.3 (2)C88A—C86A—C89A113 (3)
Cr5—F5—Cr6121.72 (15)C87A—C86A—C89A104 (3)
Cr5—F5—N1117.2 (2)C85—C86A—C89A107 (3)
Cr6—F5—N1107.0 (2)N1—C3—C4120.2 (19)
Cr7—F6—Cr6121.41 (15)C1—N1—C3126.0 (17)
Cr7—F6—N1104.1 (2)C1—N1—F8108.3 (12)
Cr6—F6—N1120.8 (2)C3—N1—F8125.5 (12)
Cr8—F7—Cr7121.90 (15)C1—N1—F1111.4 (15)
Cr8—F7—N1103.3 (3)C3—N1—F196.0 (14)
Cr7—F7—N1119.1 (3)F8—N1—F156.7 (3)
Cr8—F8—Cr1121.94 (15)C1—N1—F7119.2 (12)
Cr8—F8—N1111.9 (3)C3—N1—F796.5 (12)
Cr1—F8—N1110.7 (3)F8—N1—F755.2 (2)
C15—O10—Cr1128.6 (3)F1—N1—F7103.4 (4)
C10—O11—Cr1133.4 (3)C1—N1—F273.8 (13)
C10—O12—Cr2130.3 (3)C3—N1—F292.1 (13)
C15—O13—Cr2135.1 (3)F8—N1—F299.8 (4)
C20—O20—Cr2135.5 (4)F1—N1—F250.7 (2)
C20—O21—Cr3129.3 (4)F7—N1—F2153.6 (5)
C25—O22—Cr2129.8 (4)C1—N1—F683.7 (14)
C25—O23—Cr3133.9 (3)C3—N1—F694.0 (15)
C30—O30—Cr3134.0 (4)F8—N1—F695.7 (4)
C30—O31—Cr4132.1 (4)F1—N1—F6151.1 (4)
C35—O32—Cr3129.8 (4)F7—N1—F648.4 (2)
C35—O33—Cr4134.3 (4)F2—N1—F6155.7 (4)
C45—O40—Cr4126.7 (3)C1—N1—F372.9 (9)
C45—O41—Cr5135.1 (3)C3—N1—F362.1 (10)
C40—O42—Cr4135.5 (4)F8—N1—F3143.6 (5)
C40—O43—Cr5128.0 (4)F1—N1—F388.3 (3)
C55—O50—Cr5128.3 (4)F7—N1—F3156.9 (4)
C55—O51—Cr6135.1 (4)F2—N1—F344.51 (17)
C50—O52—Cr5133.6 (4)F6—N1—F3120.2 (4)
C50—O53—Cr6131.7 (5)C1—N1—F579.3 (14)
C60—O60—Cr6133.1 (4)C3—N1—F563.7 (14)
C60—O61—Cr7130.4 (4)F8—N1—F5139.1 (4)
C65—O62—Cr6130.2 (4)F1—N1—F5158.9 (4)
C65—O63—Cr7135.4 (4)F7—N1—F585.5 (3)
C75—O70—Cr7128.0 (4)F2—N1—F5120.6 (4)
C75—O71—Cr8135.3 (3)F6—N1—F544.11 (18)
C70—O72—Cr7132.8 (4)F3—N1—F577.3 (3)
C70—O73—Cr8129.9 (4)C1—N1—F455.4 (11)
C80—O80—Cr8133.4 (4)C3—N1—F471.1 (10)
C80—O81—Cr1129.9 (4)F8—N1—F4163.2 (4)
C85—O82—Cr8128.2 (3)F1—N1—F4129.4 (4)
C85—O83—Cr1135.9 (4)F7—N1—F4126.1 (4)
O12—C10—O11125.4 (5)F2—N1—F480.3 (3)
O12—C10—C11114.0 (5)F6—N1—F479.5 (3)
O11—C10—C11120.3 (5)F3—N1—F441.87 (15)
C10—C11—C13107.4 (6)F5—N1—F441.43 (16)
C10—C11—C14112.2 (6)N1—C1—C2120.8 (18)
C13—C11—C14110.0 (3)N1A—C3A—C4A122 (3)
C10—C11—C12108.0 (6)C3A—N1A—C1A125 (2)
C13—C11—C12109.8 (3)F4—N1A—F558.7 (5)
C14—C11—C12109.6 (3)F4—N1A—F354.7 (5)
C12A—C11A—C14A109.7 (3)F5—N1A—F3104.6 (8)
C12A—C11A—C13A109.4 (3)F4—N1A—F6104.3 (7)
C14A—C11A—C13A109.4 (3)F5—N1A—F653.9 (5)
O13—C15—O10125.7 (5)F3—N1A—F6157.9 (8)
O13—C15—C16116.7 (5)F4—N1A—F293.6 (8)
O10—C15—C16117.6 (5)F5—N1A—F2150.4 (10)
C15—C16—C19107.6 (5)F3—N1A—F246.3 (4)
C15—C16—C18108.3 (5)F6—N1A—F2154.0 (7)
C19—C16—C18109.7 (3)F4—N1A—F7148.9 (9)
C15—C16—C17111.8 (5)F5—N1A—F791.6 (8)
C19—C16—C17109.8 (3)F3—N1A—F7153.3 (7)
C18—C16—C17109.6 (3)F6—N1A—F745.4 (4)
C15—C16A—C19A107 (2)F2—N1A—F7117.2 (6)
C15—C16A—C18A112 (2)F4—N1A—F1135.0 (10)
C19A—C16A—C18A109.5 (3)F5—N1A—F1159.6 (8)
C15—C16A—C17A110 (2)F3—N1A—F181.9 (6)
C19A—C16A—C17A109.5 (3)F6—N1A—F1120.0 (8)
C18A—C16A—C17A109.5 (3)F2—N1A—F142.0 (3)
O20—C20—O21124.9 (5)F7—N1A—F176.1 (5)
O20—C20—C21118.1 (5)N1A—C1A—C2A122 (3)
O21—C20—C21117.0 (5)N1B—C3B—C4B121 (2)
C20—C21—C24108.6 (4)C3B—N1B—C1B124.1 (19)
C20—C21—C23107.5 (4)F6—N1B—F557.9 (3)
C24—C21—C23109.8 (3)F6—N1B—F754.2 (3)
C20—C21—C22111.1 (4)F5—N1B—F7103.9 (5)
C24—C21—C22109.9 (3)F6—N1B—F4101.2 (5)
C23—C21—C22109.9 (3)F5—N1B—F452.2 (3)
O23—C25—O22125.7 (5)F7—N1B—F4154.8 (5)
O23—C25—C26116.9 (5)F6—N1B—F893.6 (5)
O22—C25—C26117.4 (5)F5—N1B—F8150.6 (6)
C29—C26—C28110.2 (3)F7—N1B—F847.8 (3)
C29—C26—C27109.7 (3)F4—N1B—F8152.8 (5)
C28—C26—C27109.7 (3)F6—N1B—F3146.7 (6)
C29—C26—C25111.1 (4)F5—N1B—F391.1 (5)
C28—C26—C25106.0 (4)F7—N1B—F3157.5 (5)
C27—C26—C25110.2 (4)F4—N1B—F345.7 (2)
O31—C30—O30124.4 (6)F8—N1B—F3118.3 (4)
O31—C30—C31117.9 (5)F6—N1B—F1136.3 (6)
O30—C30—C31117.7 (5)F5—N1B—F1162.3 (5)
C30—C31—C34110.4 (5)F7—N1B—F184.6 (4)
C30—C31—C32110.0 (4)F4—N1B—F1120.6 (5)
C34—C31—C32110.0 (3)F8—N1B—F143.1 (2)
C30—C31—C33106.7 (5)F3—N1B—F176.7 (3)
C34—C31—C33109.9 (3)F6—N1B—F2159.6 (4)
C32—C31—C33109.8 (3)F5—N1B—F2131.3 (6)
O32—C35—O33126.5 (6)F7—N1B—F2124.4 (5)
O32—C35—C36116.3 (5)F4—N1B—F280.4 (4)
O33—C35—C36116.9 (6)F8—N1B—F278.0 (3)
C35—C36—C39107.9 (5)F3—N1B—F241.21 (18)
C35—C36—C38109.9 (5)F1—N1B—F240.84 (17)
C39—C36—C38109.8 (3)N1B—C1B—C2B119 (2)
C35—C36—C37110.2 (5)O99i—O99—C99112.1 (13)
C39—C36—C37109.6 (3)O98—C99—C98142 (3)
C38—C36—C37109.5 (3)O98—C99—O99110 (2)
C37A—C36A—C39A109.5 (3)C98—C99—O99104.4 (18)
Symmetry code: (i) x, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···F10.971.942.885 (14)165
N1—H1A···F20.972.863.326 (13)111
N1—H1B···F70.972.073.002 (13)160
N1—H1A···F80.972.272.774 (13)112
N1A—H1A1···F40.972.062.72 (3)124
N1A—H1A2···F50.971.882.78 (2)152
N1A—H1A2···F60.972.473.16 (3)128
N1B—H1B1···F40.972.553.234 (18)128
N1B—H1B1···F50.971.912.835 (17)159
N1B—H1B2···F60.972.132.772 (15)122
N1B—H1B2···F70.972.113.036 (18)159
(cr7fe) top
Crystal data top
C85.40H157.49Cr7.02F8Fe0.98NO33.50Z = 4
Mr = 2308.00F(000) = 4843
Monoclinic, P21/cDx = 1.267 Mg m3
a = 25.0491 (15) ÅMo Kα radiation, λ = 0.71073 Å
b = 16.6301 (10) ŵ = 0.80 mm1
c = 30.9272 (18) ÅT = 120 K
β = 110.183 (1)°0.50 × 0.38 × 0.15 mm
V = 12092.2 (12) Å3
Data collection top
Bruker APEX2
diffractometer
θmax = 26.4°, θmin = 3.5°
24566 independent reflectionsh = ??
16109 reflections with I > 2σ(I)k = ??
Rint = 0.065l = ??
Refinement top
Refinement on F2207 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.059H-atom parameters constrained
wR(F2) = 0.180 w = 1/[σ2(Fo2) + (0.0906P)2 + 24.6102P]
where P = (Fo2 + 2Fc2)/3
S = 0.97(Δ/σ)max = 0.004
24566 reflectionsΔρmax = 1.39 e Å3
1294 parametersΔρmin = 0.82 e Å3
Crystal data top
C85.40H157.49Cr7.02F8Fe0.98NO33.50V = 12092.2 (12) Å3
Mr = 2308.00Z = 4
Monoclinic, P21/cMo Kα radiation
a = 25.0491 (15) ŵ = 0.80 mm1
b = 16.6301 (10) ÅT = 120 K
c = 30.9272 (18) Å0.50 × 0.38 × 0.15 mm
β = 110.183 (1)°
Data collection top
Bruker APEX2
diffractometer
16109 reflections with I > 2σ(I)
24566 independent reflectionsRint = 0.065
Refinement top
R[F2 > 2σ(F2)] = 0.059207 restraints
wR(F2) = 0.180H-atom parameters constrained
S = 0.97 w = 1/[σ2(Fo2) + (0.0906P)2 + 24.6102P]
where P = (Fo2 + 2Fc2)/3
24566 reflectionsΔρmax = 1.39 e Å3
1294 parametersΔρmin = 0.82 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cr10.17035 (3)0.29766 (4)0.80807 (2)0.0335 (3)0.71 (3)
Fe10.17035 (3)0.29766 (4)0.80807 (2)0.0335 (3)0.29 (3)
Cr20.27038 (3)0.35081 (4)0.76181 (2)0.0311 (3)0.89 (2)
Fe20.27038 (3)0.35081 (4)0.76181 (2)0.0311 (3)0.11 (2)
Cr30.34050 (3)0.52303 (4)0.75652 (2)0.03784 (17)
Cr40.37934 (3)0.68423 (4)0.82841 (2)0.03657 (16)
Cr50.32861 (3)0.77343 (4)0.90564 (2)0.0393 (3)0.83 (3)
Fe50.32861 (3)0.77343 (4)0.90564 (2)0.0393 (3)0.17 (3)
Cr60.25376 (3)0.70111 (4)0.97109 (2)0.0407 (3)0.67 (3)
Fe60.25376 (3)0.70111 (4)0.97109 (2)0.0407 (3)0.33 (3)
Cr70.16010 (3)0.54633 (4)0.95759 (2)0.03653 (16)
Cr80.14596 (3)0.36494 (4)0.90383 (2)0.0340 (3)0.92 (3)
Fe80.14596 (3)0.36494 (4)0.90383 (2)0.0340 (3)0.08 (3)
F10.24131 (9)0.35252 (13)0.81155 (7)0.0333 (5)
F20.27818 (9)0.46642 (13)0.76620 (7)0.0353 (5)
F30.35384 (10)0.57441 (14)0.81533 (7)0.0375 (5)
F40.31936 (9)0.70219 (14)0.85299 (8)0.0393 (5)
F50.30223 (10)0.68415 (13)0.93381 (8)0.0401 (6)
F60.20201 (9)0.61980 (14)0.93258 (8)0.0373 (5)
F70.18983 (9)0.46051 (14)0.92919 (7)0.0359 (5)
F80.16019 (9)0.38514 (13)0.84703 (7)0.0350 (5)
O100.13011 (12)0.35992 (17)0.75135 (10)0.0381 (7)
O110.18325 (12)0.20852 (17)0.77006 (10)0.0389 (7)
O120.26464 (12)0.23468 (17)0.75743 (10)0.0390 (7)
O130.19412 (11)0.36404 (17)0.71546 (9)0.0342 (6)
O200.29936 (12)0.34621 (18)0.71076 (9)0.0382 (7)
O210.32496 (14)0.4697 (2)0.69703 (10)0.0509 (8)
O220.34704 (12)0.33931 (18)0.80739 (9)0.0384 (7)
O230.39498 (12)0.43884 (18)0.78904 (10)0.0400 (7)
O300.40455 (14)0.5776 (2)0.74681 (10)0.0515 (8)
O310.44120 (13)0.6643 (2)0.80498 (11)0.0493 (8)
O320.28780 (14)0.60951 (19)0.72637 (10)0.0517 (8)
O330.32767 (14)0.71901 (19)0.76764 (10)0.0492 (8)
O400.43081 (12)0.65145 (18)0.88880 (10)0.0423 (7)
O410.40945 (12)0.73809 (18)0.93611 (10)0.0421 (7)
O420.40740 (13)0.79468 (19)0.84045 (11)0.0473 (8)
O430.35610 (13)0.86078 (18)0.87593 (13)0.0527 (8)
O500.24949 (14)0.80952 (19)0.87468 (12)0.0520 (8)
O510.20892 (13)0.78415 (19)0.92768 (12)0.0488 (8)
O520.33989 (14)0.84361 (19)0.95941 (13)0.0550 (9)
O530.30727 (16)0.7795 (2)1.00924 (12)0.0582 (9)
O600.20301 (13)0.7210 (2)1.00690 (11)0.0495 (8)
O610.12958 (13)0.6357 (2)0.98281 (11)0.0518 (8)
O620.29547 (12)0.6151 (2)1.01399 (11)0.0464 (8)
O630.22589 (12)0.53165 (19)1.01496 (10)0.0448 (7)
O700.09353 (12)0.55669 (18)0.90017 (10)0.0437 (7)
O710.07534 (12)0.42755 (18)0.87898 (10)0.0398 (7)
O720.11935 (13)0.4704 (2)0.98391 (10)0.0490 (8)
O730.13321 (14)0.3459 (2)0.96165 (11)0.0493 (8)
O800.09943 (12)0.26985 (17)0.87849 (10)0.0404 (7)
O810.09790 (13)0.25042 (18)0.80626 (10)0.0456 (7)
O820.21532 (13)0.29907 (18)0.92672 (9)0.0415 (7)
O830.21383 (12)0.23292 (17)0.86319 (9)0.0382 (7)
C100.22432 (18)0.1893 (2)0.75718 (13)0.0354 (9)
C110.2240 (2)0.1087 (4)0.73471 (19)0.0635 (9)*0.658 (5)
C120.1838 (3)0.1146 (5)0.68502 (19)0.0635 (9)*0.658 (5)
H12A0.19560.15930.66970.095*0.329 (3)
H12B0.14500.12400.68450.095*0.329 (3)
H12C0.18500.06430.66890.095*0.329 (3)
H12D0.15480.07240.67900.095*0.329 (3)
H12E0.20540.10770.66420.095*0.329 (3)
H12F0.16540.16740.67980.095*0.329 (3)
C130.2021 (3)0.0465 (5)0.7604 (2)0.0635 (9)*0.658 (5)
H13A0.16290.05980.75760.095*0.329 (3)
H13B0.22620.04640.79300.095*0.329 (3)
H13C0.20290.00680.74710.095*0.329 (3)
H13D0.23180.00640.77420.095*0.329 (3)
H13E0.16850.01980.73880.095*0.329 (3)
H13F0.19170.07300.78470.095*0.329 (3)
C140.2830 (2)0.0852 (5)0.7355 (3)0.0635 (9)*0.658 (5)
H14A0.29700.12590.71910.095*0.329 (3)
H14B0.28110.03290.72030.095*0.329 (3)
H14C0.30900.08150.76740.095*0.329 (3)
H14D0.29440.03440.75210.095*0.329 (3)
H14E0.31030.12730.75090.095*0.329 (3)
H14F0.28250.07870.70380.095*0.329 (3)
C11A0.2279 (4)0.0985 (6)0.7463 (3)0.0635 (9)*0.342 (5)
C12A0.1687 (4)0.0632 (10)0.7237 (4)0.0635 (9)*0.342 (5)
H12G0.14630.07170.74380.095*0.171 (3)
H12H0.17170.00540.71880.095*0.171 (3)
H12I0.14990.08970.69400.095*0.171 (3)
H12J0.16560.03950.69390.095*0.171 (3)
H12K0.14020.10580.71900.095*0.171 (3)
H12L0.16210.02150.74370.095*0.171 (3)
C13A0.2577 (5)0.0548 (9)0.7916 (3)0.0635 (9)*0.342 (5)
H13G0.23550.06080.81190.095*0.171 (3)
H13H0.29570.07780.80640.095*0.171 (3)
H13I0.26130.00240.78540.095*0.171 (3)
H13J0.29280.03000.79060.095*0.171 (3)
H13K0.23260.01300.79610.095*0.171 (3)
H13L0.26700.09320.81710.095*0.171 (3)
C14A0.2621 (5)0.0880 (10)0.7145 (4)0.0635 (9)*0.342 (5)
H14G0.24280.11560.68530.095*0.171 (3)
H14H0.26550.03060.70870.095*0.171 (3)
H14I0.30010.11110.72900.095*0.171 (3)
H14J0.29610.05590.73010.095*0.171 (3)
H14K0.27340.14090.70660.095*0.171 (3)
H14L0.23880.06050.68630.095*0.171 (3)
C150.14467 (17)0.3723 (2)0.71682 (14)0.0345 (9)
C160.09866 (17)0.4005 (3)0.67258 (15)0.043 (3)0.856 (9)
C170.0398 (2)0.3963 (4)0.6765 (2)0.083 (3)0.856 (9)
H17A0.01120.41180.64700.125*0.428 (4)
H17B0.03800.43300.70070.125*0.428 (4)
H17C0.03240.34120.68420.125*0.428 (4)
H17D0.04320.37890.70760.125*0.428 (4)
H17E0.01640.35760.65390.125*0.428 (4)
H17F0.02200.44950.67040.125*0.428 (4)
C180.1009 (3)0.3470 (4)0.63339 (19)0.091 (3)0.856 (9)
H18A0.07020.36210.60490.137*0.428 (4)
H18B0.09610.29070.64070.137*0.428 (4)
H18C0.13770.35360.62920.137*0.428 (4)
H18D0.13240.30890.64500.137*0.428 (4)
H18E0.10660.38030.60920.137*0.428 (4)
H18F0.06500.31740.62070.137*0.428 (4)
C190.1124 (3)0.4867 (3)0.6640 (3)0.100 (3)0.856 (9)
H19A0.08340.50670.63580.150*0.428 (4)
H19B0.14980.48870.66050.150*0.428 (4)
H19C0.11280.52040.69010.150*0.428 (4)
H19D0.14730.50380.68840.150*0.428 (4)
H19E0.08090.52190.66370.150*0.428 (4)
H19F0.11790.49010.63410.150*0.428 (4)
C16A0.0996 (9)0.3885 (13)0.6720 (7)0.050 (19)*0.144 (9)
C17A0.0645 (13)0.3129 (13)0.6543 (12)0.055 (10)*0.144 (9)
H17G0.04290.29960.67440.083*0.072 (4)
H17H0.08990.26820.65410.083*0.072 (4)
H17I0.03810.32230.62290.083*0.072 (4)
H17J0.07110.29380.62650.083*0.072 (4)
H17K0.02410.32520.64680.083*0.072 (4)
H17L0.07580.27110.67800.083*0.072 (4)
C18A0.1235 (11)0.4189 (17)0.6360 (9)0.045 (9)*0.144 (9)
H18G0.14590.37620.62860.068*0.072 (4)
H18H0.14790.46560.64820.068*0.072 (4)
H18I0.09220.43430.60810.068*0.072 (4)
H18J0.11140.47460.62800.068*0.072 (4)
H18K0.10940.38510.60840.068*0.072 (4)
H18L0.16520.41640.64850.068*0.072 (4)
C19A0.0620 (14)0.4530 (16)0.6816 (12)0.063 (11)*0.144 (9)
H19G0.04620.43320.70450.095*0.072 (4)
H19H0.03080.46600.65300.095*0.072 (4)
H19I0.08460.50140.69340.095*0.072 (4)
H19J0.06160.50050.66270.095*0.072 (4)
H19K0.07690.46770.71420.095*0.072 (4)
H19L0.02310.43230.67380.095*0.072 (4)
C200.31265 (19)0.3970 (3)0.68637 (15)0.0430 (10)
C210.31298 (16)0.3704 (2)0.63944 (13)0.0566 (13)
C220.3006 (3)0.2809 (2)0.6323 (2)0.104 (3)
H22A0.30110.26500.60190.156*0.5
H22B0.26310.26940.63420.156*0.5
H22C0.32970.25050.65620.156*0.5
H22D0.29480.25830.65960.156*0.5
H22E0.33280.25390.62740.156*0.5
H22F0.26620.27280.60530.156*0.5
C230.26737 (18)0.4182 (4)0.60327 (16)0.088 (2)
H23A0.26640.40220.57250.132*0.5
H23B0.27600.47570.60780.132*0.5
H23C0.23030.40740.60620.132*0.5
H23D0.24870.45470.61850.132*0.5
H23E0.23910.38120.58320.132*0.5
H23F0.28480.44940.58480.132*0.5
C240.37102 (16)0.3889 (3)0.63651 (17)0.0611 (14)
H24A0.37190.37180.60640.092*0.5
H24B0.40040.36000.66100.092*0.5
H24C0.37820.44690.64020.092*0.5
H24D0.39510.41400.66530.092*0.5
H24E0.36660.42580.61080.092*0.5
H24F0.38880.33900.63150.092*0.5
C250.39164 (17)0.3777 (3)0.81156 (14)0.0381 (10)
C260.44696 (16)0.3493 (2)0.84811 (13)0.0530 (12)
C270.4949 (2)0.3504 (3)0.8284 (2)0.084 (2)
H27A0.52780.32110.84900.125*
H27B0.50580.40620.82540.125*
H27C0.48200.32470.79800.125*
C280.4600 (3)0.4085 (3)0.88776 (17)0.114 (3)
H28A0.43430.39890.90500.171*
H28B0.45470.46350.87560.171*
H28C0.49950.40150.90830.171*
C290.4404 (2)0.2649 (3)0.86440 (19)0.0759 (18)
H29A0.47790.24340.88230.114*
H29B0.42250.23030.83770.114*
H29C0.41650.26670.88370.114*
C300.4436 (2)0.6246 (3)0.77123 (15)0.0469 (11)
C310.49732 (18)0.6312 (3)0.75945 (12)0.0583 (14)
C320.4827 (2)0.6268 (3)0.70759 (12)0.0595 (14)
H32A0.45960.67350.69310.089*
H32B0.46120.57740.69590.089*
H32C0.51780.62650.70030.089*
C330.5345 (3)0.5603 (4)0.7825 (2)0.120 (3)
H33A0.57460.57610.79200.180*
H33B0.52750.51540.76070.180*
H33C0.52550.54380.80960.180*
C340.5276 (3)0.7096 (3)0.77786 (19)0.115 (3)
H34A0.56600.70820.77640.173*
H34B0.52990.71690.80990.173*
H34C0.50630.75440.75920.173*
C350.2911 (2)0.6838 (3)0.73387 (16)0.0519 (12)
C360.2519 (2)0.7362 (3)0.69714 (17)0.0501 (16)*0.786 (10)
C370.2722 (3)0.7390 (5)0.6561 (2)0.087 (3)0.786 (10)
H37A0.24660.77310.63200.130*0.393 (5)
H37B0.27240.68450.64410.130*0.393 (5)
H37C0.31080.76130.66590.130*0.393 (5)
H37D0.30660.70610.66270.130*0.393 (5)
H37E0.28080.79470.65050.130*0.393 (5)
H37F0.24240.71800.62880.130*0.393 (5)
C380.2504 (4)0.8209 (4)0.7152 (3)0.123 (5)0.786 (10)
H38A0.22590.85480.69030.184*0.393 (5)
H38B0.28900.84320.72630.184*0.393 (5)
H38C0.23530.81940.74050.184*0.393 (5)
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H48H0.46690.69471.01120.112*0.039 (5)
H48I0.52590.64681.02880.112*0.039 (5)
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H49I0.54060.77440.94090.112*0.039 (5)
H49J0.51390.79910.95080.112*0.039 (5)
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H54E0.29440.88411.05350.116*0.105 (4)
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H79F0.06530.51820.86130.135*0.5
C800.07812 (19)0.2410 (2)0.83816 (15)0.0398 (10)
C810.02625 (17)0.1881 (2)0.82847 (13)0.0531 (12)
C820.0154 (2)0.2059 (4)0.78047 (15)0.093 (2)
H82A0.04910.17180.77420.139*0.5
H82B0.00280.19490.75770.139*0.5
H82C0.02670.26260.77860.139*0.5
H82D0.00050.24770.76610.139*0.5
H82E0.05150.22470.78260.139*0.5
H82F0.02200.15690.76170.139*0.5
C830.0023 (2)0.2013 (4)0.86393 (18)0.094 (2)
H83A0.03580.16640.85690.140*0.5
H83B0.01410.25760.86310.140*0.5
H83C0.02450.18840.89470.140*0.5
H83D0.01880.24180.88620.140*0.5
H83E0.00280.15060.88000.140*0.5
H83F0.04140.21990.84840.140*0.5
C840.0474 (3)0.1020 (3)0.8308 (2)0.106 (3)
H84A0.01520.06490.82480.159*0.5
H84B0.07510.09150.86150.159*0.5
H84C0.06530.09400.80760.159*0.5
H84D0.08860.10200.83780.159*0.5
H84E0.02860.07550.80110.159*0.5
H84F0.03840.07290.85500.159*0.5
C850.23131 (18)0.2438 (2)0.90621 (14)0.0377 (9)
C860.2747 (3)0.1845 (4)0.9342 (2)0.0564 (18)0.810 (12)
C870.2965 (3)0.2038 (5)0.98553 (18)0.086 (3)0.810 (12)
H87A0.31080.25910.99020.129*0.405 (6)
H87B0.32730.16661.00160.129*0.405 (6)
H87C0.26540.19800.99770.129*0.405 (6)
H87D0.29150.15671.00280.129*0.405 (6)
H87E0.27510.24920.99140.129*0.405 (6)
H87F0.33690.21780.99530.129*0.405 (6)
C880.2470 (5)0.1017 (4)0.9265 (4)0.210 (11)0.810 (12)
H88A0.23520.08790.89370.315*0.405 (6)
H88B0.21360.10230.93610.315*0.405 (6)
H88C0.27430.06170.94460.315*0.405 (6)
H88D0.24690.08000.95590.315*0.405 (6)
H88E0.26850.06570.91350.315*0.405 (6)
H88F0.20780.10620.90500.315*0.405 (6)
C890.3251 (4)0.1839 (7)0.9171 (3)0.123 (5)0.810 (12)
H89A0.31130.17400.88380.184*0.405 (6)
H89B0.35170.14130.93280.184*0.405 (6)
H89C0.34450.23600.92350.184*0.405 (6)
H89D0.36030.19360.94300.184*0.405 (6)
H89E0.32000.22630.89390.184*0.405 (6)
H89F0.32720.13150.90320.184*0.405 (6)
C86A0.2786 (19)0.177 (3)0.9401 (15)0.0564 (18)0.190 (12)
C87A0.3248 (7)0.2233 (15)0.9713 (7)0.072 (7)*0.190 (12)
H87G0.34240.25610.95350.108*0.095 (6)
H87H0.35320.18660.99140.108*0.095 (6)
H87I0.31010.25850.99000.108*0.095 (6)
H87J0.32810.21141.00310.108*0.095 (6)
H87K0.31730.28080.96520.108*0.095 (6)
H87L0.36030.20900.96660.108*0.095 (6)
C88A0.2362 (9)0.1439 (15)0.9566 (8)0.072 (7)*0.190 (12)
H88G0.25270.09920.97760.108*0.095 (6)
H88H0.20400.12430.93040.108*0.095 (6)
H88I0.22290.18550.97290.108*0.095 (6)
H88J0.20040.17350.94300.108*0.095 (6)
H88K0.24900.14840.99020.108*0.095 (6)
H88L0.23010.08720.94770.108*0.095 (6)
C89A0.2958 (11)0.1226 (13)0.9079 (8)0.072 (7)*0.190 (12)
H89G0.32350.15040.89720.108*0.095 (6)
H89H0.26220.10870.88130.108*0.095 (6)
H89I0.31300.07340.92430.108*0.095 (6)
H89J0.27560.07130.90470.108*0.095 (6)
H89K0.33690.11290.92060.108*0.095 (6)
H89L0.28620.14830.87760.108*0.095 (6)
C40.3200 (6)0.4299 (8)0.9168 (5)0.069 (2)*0.401 (6)
H4A0.30570.42470.94250.103*0.401 (6)
H4B0.36160.43130.92880.103*0.401 (6)
H4C0.30710.38380.89610.103*0.401 (6)
C30.2984 (6)0.5038 (10)0.8918 (6)0.0555 (14)*0.401 (6)
H3A0.29960.54590.91470.067*0.401 (6)
H3B0.32510.52020.87620.067*0.401 (6)
N10.2422 (4)0.5039 (7)0.8579 (4)0.055 (2)*0.401 (6)
H1A0.24090.45890.83660.066*0.401 (6)
H1B0.21590.48930.87440.066*0.401 (6)
C10.2173 (7)0.5720 (11)0.8296 (7)0.0555 (14)*0.401 (6)
H1C0.24080.58390.81040.067*0.401 (6)
H1D0.22070.61870.85020.067*0.401 (6)
C20.1584 (5)0.5669 (10)0.7992 (5)0.069 (2)*0.401 (6)
H2A0.15190.51520.78300.103*0.401 (6)
H2B0.15030.61070.77660.103*0.401 (6)
H2C0.13330.57150.81730.103*0.401 (6)
C4A0.3456 (10)0.5041 (16)0.9316 (7)0.069 (2)*0.274 (10)
H4A10.37330.54140.92670.103*0.274 (10)
H4A20.36420.45240.94270.103*0.274 (10)
H4A30.33090.52660.95450.103*0.274 (10)
C3A0.2990 (15)0.4919 (16)0.8884 (10)0.0555 (14)*0.274 (10)
H3A10.31470.46880.86580.067*0.274 (10)
H3A20.27270.45160.89360.067*0.274 (10)
N1A0.2668 (7)0.5624 (10)0.8685 (6)0.055 (2)*0.274 (10)
H1A10.25840.59020.89370.066*0.274 (10)
H1A20.29270.59800.85930.066*0.274 (10)
C1A0.2144 (11)0.5596 (16)0.8301 (10)0.0555 (14)*0.274 (10)
H1A30.18670.52960.84020.067*0.274 (10)
H1A40.22130.52680.80580.067*0.274 (10)
C2A0.1866 (10)0.6332 (13)0.8084 (8)0.069 (2)*0.274 (10)
H2A10.17630.66540.83080.103*0.274 (10)
H2A20.15210.61980.78240.103*0.274 (10)
H2A30.21250.66400.79720.103*0.274 (10)
C4B0.3276 (9)0.4744 (14)0.9381 (6)0.069 (2)*0.323 (11)
H4B10.33090.52410.95580.103*0.323 (11)
H4B20.36560.45200.94370.103*0.323 (11)
H4B30.30450.43540.94750.103*0.323 (11)
C3B0.3009 (11)0.4918 (17)0.8893 (7)0.0555 (14)*0.323 (11)
H3B10.32970.51670.87830.067*0.323 (11)
H3B20.28960.44010.87270.067*0.323 (11)
N1B0.2519 (7)0.5433 (11)0.8763 (5)0.055 (2)*0.323 (11)
H1B10.22480.52020.88980.066*0.323 (11)
H1B20.26430.59580.89160.066*0.323 (11)
C1B0.2206 (9)0.5593 (15)0.8286 (6)0.0555 (14)*0.323 (11)
H1B30.20520.50810.81310.067*0.323 (11)
H1B40.24710.58110.81400.067*0.323 (11)
C2B0.1741 (8)0.6158 (12)0.8215 (7)0.069 (2)*0.323 (11)
H2B10.14550.59210.83270.103*0.323 (11)
H2B20.15680.62780.78860.103*0.323 (11)
H2B30.18860.66550.83850.103*0.323 (11)
O990.0284 (3)0.0141 (5)1.0086 (3)0.150 (3)*
C990.0506 (7)0.0298 (9)0.9718 (6)0.174 (5)*
O980.0229 (8)0.0001 (11)0.9381 (7)0.184 (7)*0.5
C980.1053 (9)0.0526 (13)0.9934 (8)0.146 (7)*0.5
H98A0.13010.00530.99910.219*0.5
H98B0.10880.07831.02280.219*0.5
H98C0.11640.09080.97390.219*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.0409 (4)0.0292 (4)0.0303 (4)0.0033 (3)0.0123 (3)0.0007 (3)
Fe10.0409 (4)0.0292 (4)0.0303 (4)0.0033 (3)0.0123 (3)0.0007 (3)
Cr20.0305 (4)0.0339 (4)0.0258 (4)0.0034 (3)0.0059 (3)0.0016 (3)
Fe20.0305 (4)0.0339 (4)0.0258 (4)0.0034 (3)0.0059 (3)0.0016 (3)
Cr30.0423 (4)0.0386 (4)0.0295 (3)0.0117 (3)0.0084 (3)0.0035 (3)
Cr40.0372 (4)0.0355 (4)0.0321 (3)0.0075 (3)0.0057 (3)0.0012 (3)
Cr50.0297 (4)0.0327 (4)0.0489 (5)0.0042 (3)0.0052 (3)0.0041 (3)
Fe50.0297 (4)0.0327 (4)0.0489 (5)0.0042 (3)0.0052 (3)0.0041 (3)
Cr60.0378 (4)0.0351 (4)0.0459 (5)0.0009 (3)0.0102 (3)0.0094 (3)
Fe60.0378 (4)0.0351 (4)0.0459 (5)0.0009 (3)0.0102 (3)0.0094 (3)
Cr70.0339 (4)0.0421 (4)0.0311 (3)0.0037 (3)0.0079 (3)0.0107 (3)
Cr80.0352 (4)0.0352 (4)0.0301 (4)0.0050 (3)0.0093 (3)0.0038 (3)
Fe80.0352 (4)0.0352 (4)0.0301 (4)0.0050 (3)0.0093 (3)0.0038 (3)
F10.0337 (12)0.0374 (12)0.0256 (11)0.0056 (10)0.0061 (9)0.0017 (9)
F20.0356 (12)0.0344 (12)0.0311 (12)0.0034 (10)0.0055 (10)0.0015 (9)
F30.0414 (13)0.0353 (13)0.0306 (12)0.0058 (10)0.0057 (10)0.0023 (10)
F40.0316 (12)0.0374 (13)0.0405 (13)0.0045 (10)0.0016 (10)0.0008 (10)
F50.0388 (13)0.0310 (12)0.0448 (14)0.0022 (10)0.0073 (11)0.0050 (10)
F60.0333 (12)0.0382 (13)0.0366 (12)0.0036 (10)0.0073 (10)0.0106 (10)
F70.0333 (12)0.0393 (13)0.0338 (12)0.0031 (10)0.0098 (10)0.0061 (10)
F80.0394 (13)0.0338 (12)0.0300 (11)0.0049 (10)0.0098 (10)0.0009 (9)
O100.0348 (15)0.0401 (16)0.0386 (16)0.0010 (13)0.0115 (13)0.0037 (13)
O110.0415 (16)0.0330 (15)0.0401 (16)0.0062 (13)0.0113 (13)0.0046 (13)
O120.0385 (16)0.0341 (15)0.0398 (16)0.0009 (13)0.0077 (13)0.0059 (13)
O130.0307 (15)0.0403 (16)0.0262 (14)0.0018 (12)0.0028 (11)0.0020 (12)
O200.0395 (16)0.0449 (17)0.0304 (15)0.0050 (13)0.0124 (13)0.0054 (13)
O210.067 (2)0.052 (2)0.0339 (16)0.0190 (17)0.0171 (15)0.0067 (14)
O220.0317 (15)0.0438 (17)0.0333 (15)0.0010 (13)0.0034 (12)0.0004 (13)
O230.0341 (15)0.0433 (17)0.0415 (17)0.0043 (13)0.0116 (13)0.0090 (14)
O300.059 (2)0.061 (2)0.0367 (17)0.0241 (17)0.0190 (15)0.0102 (15)
O310.0477 (18)0.059 (2)0.0442 (18)0.0169 (16)0.0196 (15)0.0133 (15)
O320.058 (2)0.0444 (19)0.0362 (17)0.0127 (15)0.0050 (15)0.0070 (14)
O330.061 (2)0.0427 (18)0.0328 (16)0.0087 (15)0.0025 (15)0.0065 (13)
O400.0356 (16)0.0418 (17)0.0393 (16)0.0044 (13)0.0001 (13)0.0069 (14)
O410.0340 (15)0.0418 (17)0.0425 (17)0.0027 (13)0.0029 (13)0.0075 (13)
O420.0465 (18)0.0409 (18)0.0511 (19)0.0097 (14)0.0126 (15)0.0015 (15)
O430.0403 (18)0.0341 (17)0.079 (2)0.0025 (14)0.0153 (17)0.0035 (16)
O500.0458 (19)0.0407 (18)0.061 (2)0.0017 (15)0.0068 (16)0.0100 (15)
O510.0463 (18)0.0381 (17)0.055 (2)0.0126 (14)0.0081 (16)0.0017 (15)
O520.0443 (19)0.0353 (17)0.074 (3)0.0091 (14)0.0065 (17)0.0142 (17)
O530.075 (2)0.0408 (19)0.050 (2)0.0056 (18)0.0093 (18)0.0139 (15)
O600.0386 (17)0.055 (2)0.0497 (19)0.0017 (15)0.0083 (14)0.0219 (15)
O610.0372 (17)0.067 (2)0.0497 (19)0.0027 (16)0.0132 (15)0.0253 (17)
O620.0329 (16)0.056 (2)0.0444 (18)0.0017 (14)0.0054 (14)0.0097 (15)
O630.0376 (17)0.057 (2)0.0349 (16)0.0052 (14)0.0065 (13)0.0073 (14)
O700.0397 (16)0.0431 (17)0.0441 (17)0.0014 (14)0.0091 (14)0.0094 (14)
O710.0321 (15)0.0434 (18)0.0405 (16)0.0029 (13)0.0080 (13)0.0020 (13)
O720.0424 (18)0.068 (2)0.0406 (17)0.0081 (16)0.0192 (14)0.0131 (16)
O730.055 (2)0.055 (2)0.0427 (18)0.0044 (16)0.0218 (16)0.0062 (15)
O800.0427 (16)0.0405 (17)0.0354 (16)0.0104 (13)0.0102 (13)0.0007 (13)
O810.0550 (19)0.0421 (17)0.0345 (16)0.0175 (15)0.0090 (14)0.0040 (13)
O820.0456 (17)0.0422 (17)0.0292 (15)0.0031 (14)0.0034 (13)0.0018 (13)
O830.0473 (17)0.0335 (15)0.0286 (15)0.0035 (13)0.0065 (13)0.0025 (12)
C100.039 (2)0.032 (2)0.030 (2)0.0014 (18)0.0052 (18)0.0007 (17)
C150.034 (2)0.028 (2)0.035 (2)0.0019 (17)0.0055 (18)0.0062 (17)
C160.031 (3)0.043 (3)0.044 (4)0.007 (2)0.001 (2)0.004 (2)
C170.037 (3)0.117 (7)0.079 (5)0.015 (4)0.001 (3)0.020 (5)
C180.075 (5)0.132 (8)0.039 (4)0.040 (5)0.018 (3)0.021 (4)
C190.084 (6)0.059 (5)0.118 (7)0.001 (4)0.015 (5)0.045 (5)
C200.042 (2)0.053 (3)0.033 (2)0.010 (2)0.0109 (19)0.005 (2)
C210.078 (4)0.061 (3)0.038 (3)0.018 (3)0.028 (3)0.011 (2)
C220.184 (8)0.083 (5)0.071 (4)0.063 (5)0.079 (5)0.042 (4)
C230.066 (4)0.159 (7)0.030 (3)0.006 (4)0.006 (3)0.016 (3)
C240.073 (4)0.068 (4)0.053 (3)0.000 (3)0.036 (3)0.003 (3)
C250.033 (2)0.044 (3)0.036 (2)0.0036 (19)0.0090 (18)0.0123 (19)
C260.035 (2)0.058 (3)0.055 (3)0.009 (2)0.001 (2)0.009 (2)
C270.042 (3)0.081 (4)0.124 (6)0.012 (3)0.024 (3)0.012 (4)
C280.093 (5)0.128 (6)0.068 (4)0.043 (5)0.040 (4)0.046 (4)
C290.051 (3)0.085 (4)0.076 (4)0.015 (3)0.002 (3)0.025 (3)
C300.054 (3)0.052 (3)0.036 (2)0.010 (2)0.017 (2)0.001 (2)
C310.061 (3)0.073 (4)0.048 (3)0.021 (3)0.028 (3)0.007 (3)
C320.080 (4)0.058 (3)0.053 (3)0.015 (3)0.039 (3)0.011 (2)
C330.058 (4)0.208 (10)0.104 (6)0.031 (5)0.042 (4)0.063 (6)
C340.119 (6)0.161 (8)0.097 (5)0.096 (6)0.078 (5)0.066 (5)
C350.058 (3)0.048 (3)0.039 (3)0.009 (2)0.003 (2)0.012 (2)
C370.073 (5)0.113 (7)0.063 (5)0.010 (5)0.008 (4)0.051 (5)
C380.152 (10)0.064 (6)0.100 (8)0.046 (6)0.023 (7)0.005 (5)
C390.042 (4)0.110 (7)0.066 (5)0.007 (4)0.003 (4)0.046 (5)
C400.041 (3)0.036 (3)0.055 (3)0.006 (2)0.003 (2)0.008 (2)
C410.056 (4)0.035 (3)0.099 (5)0.009 (3)0.026 (3)0.011 (3)
C420.136 (8)0.079 (6)0.112 (7)0.014 (5)0.054 (6)0.027 (5)
C430.170 (10)0.029 (3)0.220 (12)0.027 (4)0.129 (9)0.011 (5)
C440.067 (5)0.061 (5)0.168 (9)0.036 (4)0.026 (5)0.010 (5)
C450.036 (2)0.035 (2)0.041 (2)0.0014 (18)0.0036 (19)0.0021 (19)
C460.043 (3)0.075 (4)0.060 (3)0.020 (3)0.012 (2)0.023 (3)
C470.041 (4)0.181 (11)0.125 (7)0.010 (5)0.003 (4)0.039 (7)
C480.137 (7)0.071 (5)0.079 (5)0.045 (5)0.040 (5)0.009 (4)
C490.069 (5)0.096 (6)0.078 (5)0.022 (4)0.040 (4)0.039 (4)
C500.046 (3)0.039 (3)0.059 (3)0.007 (2)0.002 (2)0.015 (2)
C510.068 (4)0.048 (3)0.090 (4)0.002 (3)0.009 (3)0.035 (3)
C550.034 (2)0.025 (2)0.078 (4)0.0026 (18)0.008 (2)0.001 (2)
C560.056 (3)0.069 (4)0.114 (5)0.017 (3)0.013 (3)0.052 (4)
C580.047 (3)0.096 (5)0.107 (5)0.003 (3)0.011 (3)0.007 (4)
C590.097 (6)0.066 (5)0.329 (16)0.055 (5)0.036 (8)0.042 (7)
C600.037 (2)0.057 (3)0.038 (2)0.005 (2)0.0086 (19)0.012 (2)
C610.049 (3)0.075 (4)0.050 (3)0.014 (3)0.015 (2)0.021 (3)
C620.052 (3)0.102 (5)0.081 (4)0.026 (3)0.021 (3)0.008 (4)
C630.088 (5)0.079 (4)0.091 (5)0.013 (4)0.037 (4)0.036 (4)
C640.074 (4)0.115 (5)0.055 (3)0.010 (4)0.032 (3)0.019 (3)
C650.041 (3)0.046 (3)0.037 (2)0.002 (2)0.009 (2)0.012 (2)
C660.047 (3)0.072 (4)0.059 (3)0.008 (3)0.002 (2)0.000 (3)
C670.059 (4)0.133 (8)0.191 (10)0.012 (5)0.047 (5)0.073 (7)
C680.238 (13)0.330 (17)0.030 (4)0.178 (13)0.012 (5)0.019 (6)
C690.092 (6)0.071 (5)0.192 (10)0.004 (4)0.006 (6)0.047 (6)
C700.041 (3)0.074 (4)0.034 (2)0.014 (2)0.010 (2)0.003 (2)
C710.084 (4)0.128 (6)0.048 (3)0.029 (4)0.028 (3)0.000 (4)
C750.034 (2)0.052 (3)0.034 (2)0.002 (2)0.0130 (18)0.003 (2)
C760.038 (2)0.051 (3)0.055 (3)0.003 (2)0.002 (2)0.001 (2)
C770.103 (5)0.101 (5)0.050 (3)0.031 (4)0.017 (3)0.011 (3)
C780.047 (3)0.064 (4)0.081 (4)0.006 (3)0.001 (3)0.004 (3)
C790.036 (3)0.075 (4)0.144 (7)0.003 (3)0.013 (3)0.027 (4)
C800.045 (2)0.029 (2)0.039 (2)0.0043 (18)0.008 (2)0.0033 (18)
C810.051 (3)0.042 (3)0.060 (3)0.015 (2)0.010 (2)0.003 (2)
C820.054 (4)0.121 (6)0.080 (4)0.028 (4)0.005 (3)0.004 (4)
C830.079 (4)0.107 (6)0.104 (5)0.052 (4)0.043 (4)0.023 (4)
C840.102 (5)0.042 (3)0.172 (8)0.024 (3)0.045 (5)0.002 (4)
C850.041 (2)0.032 (2)0.037 (2)0.0029 (18)0.0092 (19)0.0046 (18)
C860.065 (4)0.049 (3)0.038 (4)0.011 (3)0.005 (3)0.013 (3)
C870.081 (6)0.117 (7)0.041 (4)0.047 (5)0.004 (4)0.008 (4)
C880.219 (15)0.048 (6)0.202 (14)0.037 (7)0.133 (12)0.056 (7)
C890.102 (8)0.177 (12)0.081 (6)0.093 (8)0.020 (6)0.020 (7)
C86A0.065 (4)0.049 (3)0.038 (4)0.011 (3)0.005 (3)0.013 (3)
Geometric parameters (Å, º) top
Cr1—O811.961 (3)C11A—C14A1.522 (3)
Cr1—F81.961 (2)C11A—C12A1.522 (3)
Cr1—F11.968 (2)C11A—C13A1.525 (3)
Cr1—O101.986 (3)C15—C16A1.48 (2)
Cr1—O111.987 (3)C15—C161.527 (6)
Cr1—O831.992 (3)C16—C191.520 (3)
Cr2—F11.916 (2)C16—C181.520 (3)
Cr2—F21.933 (2)C16—C171.520 (3)
Cr2—O121.938 (3)C16A—C18A1.522 (3)
Cr2—O201.953 (3)C16A—C19A1.522 (3)
Cr2—O221.960 (3)C16A—C17A1.522 (3)
Cr2—O131.965 (3)C20—C211.521 (6)
Cr3—F31.931 (2)C21—C231.519 (3)
Cr3—F21.933 (2)C21—C241.519 (3)
Cr3—O301.954 (3)C21—C221.521 (3)
Cr3—O321.957 (3)C25—C261.530 (6)
Cr3—O211.957 (3)C26—C291.518 (3)
Cr3—O231.972 (3)C26—C281.519 (3)
Cr4—F41.927 (3)C26—C271.524 (3)
Cr4—F31.931 (2)C30—C311.515 (6)
Cr4—O401.946 (3)C31—C341.516 (3)
Cr4—O311.952 (3)C31—C321.519 (3)
Cr4—O421.956 (3)C31—C331.519 (3)
Cr4—O331.966 (3)C35—C361.498 (7)
Cr5—F51.949 (2)C35—C36A1.717 (18)
Cr5—F41.962 (2)C36—C391.520 (3)
Cr5—O431.966 (3)C36—C381.522 (3)
Cr5—O521.971 (4)C36—C371.523 (3)
Cr5—O501.974 (3)C36A—C37A1.522 (3)
Cr5—O412.004 (3)C36A—C39A1.522 (3)
Cr6—O531.948 (3)C36A—C38A1.522 (3)
Cr6—F51.962 (3)C40—C411.518 (6)
Cr6—F61.965 (2)C41—C431.515 (3)
Cr6—O601.981 (3)C41—C441.517 (3)
Cr6—O511.983 (3)C41—C42A1.522 (3)
Cr6—O621.986 (3)C41—C44A1.522 (3)
Cr7—F61.937 (2)C41—C43A1.523 (3)
Cr7—O611.952 (3)C41—C421.527 (3)
Cr7—F71.953 (2)C45—C461.509 (6)
Cr7—O721.967 (3)C46—C491.519 (3)
Cr7—O631.976 (3)C46—C481.519 (3)
Cr7—O701.980 (3)C46—C49A1.522 (3)
Cr8—F71.937 (2)C46—C47A1.522 (3)
Cr8—F81.939 (2)C46—C48A1.522 (3)
Cr8—O731.948 (3)C46—C471.524 (3)
Cr8—O801.960 (3)C50—C511.520 (6)
Cr8—O711.966 (3)C51—C54A1.517 (2)
Cr8—O821.967 (3)C51—C54B1.520 (2)
F1—N12.894 (13)C51—C531.520 (2)
F1—N1B3.712 (17)C51—C53A1.521 (2)
F1—N1A3.861 (17)C51—C52C1.521 (2)
F2—N13.319 (12)C51—C52B1.521 (2)
F2—N1A3.641 (18)C51—C541.521 (2)
F2—N1B3.901 (16)C51—C52A1.522 (2)
F3—N1A3.16 (2)C51—C53B1.524 (2)
F3—N13.671 (11)C51—C54C1.524 (2)
F3—N1B3.698 (18)C51—C521.524 (2)
F4—N1A2.79 (2)C55—C561.534 (6)
F4—N1B3.35 (2)C56—C571.516 (3)
F4—N13.852 (12)C56—C591.520 (3)
F5—N1A2.781 (16)C56—C581.526 (3)
F5—N1B2.948 (18)C60—C611.514 (6)
F5—N13.784 (13)C61—C631.518 (3)
F6—N1B2.776 (16)C61—C641.520 (3)
F6—N1A3.11 (2)C61—C621.522 (3)
F6—N13.415 (13)C65—C661.512 (6)
F7—N1B2.956 (19)C66—C681.513 (3)
F7—N13.015 (11)C66—C671.519 (3)
F7—N1A3.55 (2)C66—C691.522 (3)
F8—N12.784 (11)C70—C711.515 (6)
F8—N1B3.40 (2)C71—C72A1.512 (3)
O10—C151.259 (5)C71—C731.516 (3)
O11—C101.266 (5)C71—C741.518 (3)
O12—C101.259 (5)C71—C73A1.526 (3)
O13—C151.261 (5)C71—C74A1.534 (3)
O20—C201.252 (5)C71—C721.537 (3)
O21—C201.262 (5)C75—C761.519 (6)
O22—C251.254 (5)C76—C781.517 (3)
O23—C251.252 (5)C76—C771.520 (3)
O30—C301.276 (5)C76—C791.522 (3)
O31—C301.255 (5)C80—C811.512 (6)
O32—C351.254 (6)C81—C831.518 (3)
O33—C351.270 (6)C81—C841.519 (3)
O40—C451.266 (5)C81—C821.520 (3)
O41—C451.254 (5)C85—C861.501 (8)
O42—C401.258 (6)C85—C86A1.69 (5)
O43—C401.261 (6)C86—C871.523 (3)
O50—C551.270 (6)C86—C881.523 (3)
O51—C551.247 (6)C86—C891.529 (3)
O52—C501.273 (7)C86A—C88A1.44 (5)
O53—C501.249 (7)C86A—C87A1.44 (5)
O60—C601.261 (5)C86A—C89A1.52 (5)
O61—C601.261 (5)C4—C31.454 (9)
O62—C651.251 (6)C3—N11.435 (8)
O63—C651.266 (5)N1—C11.435 (8)
O70—C751.257 (5)C1—C21.453 (10)
O71—C751.264 (5)C4A—C3A1.453 (10)
O72—C701.267 (6)C3A—N1A1.435 (8)
O73—C701.257 (6)N1A—C1A1.435 (8)
O80—C801.269 (5)C1A—C2A1.453 (10)
O81—C801.257 (5)C4B—C3B1.454 (9)
O82—C851.258 (5)C3B—N1B1.435 (8)
O83—C851.262 (5)N1B—C1B1.435 (8)
C10—C111.509 (7)C1B—C2B1.454 (10)
C10—C11A1.556 (11)O99—O99i1.415 (13)
C11—C131.518 (3)O99—C991.451 (14)
C11—C141.521 (3)C99—O981.146 (19)
C11—C121.522 (3)C99—C981.35 (2)
O81—Cr1—F889.99 (11)C40—C41—C44A112 (3)
O81—Cr1—F1175.74 (12)C42A—C41—C44A109.5 (3)
F8—Cr1—F185.91 (9)C40—C41—C43A95 (2)
O81—Cr1—O1090.06 (12)C42A—C41—C43A109.4 (3)
F8—Cr1—O1091.26 (11)C44A—C41—C43A109.4 (3)
F1—Cr1—O1088.86 (11)C43—C41—C42109.6 (3)
O81—Cr1—O1191.26 (13)C44—C41—C42109.2 (3)
F8—Cr1—O11178.10 (12)C40—C41—C42107.7 (4)
F1—Cr1—O1192.86 (11)O41—C45—O40126.1 (4)
O10—Cr1—O1190.16 (12)O41—C45—C46118.8 (4)
O81—Cr1—O8392.02 (13)O40—C45—C46115.1 (4)
F8—Cr1—O8391.37 (10)C45—C46—C49111.3 (4)
F1—Cr1—O8389.25 (11)C45—C46—C48107.6 (4)
O10—Cr1—O83176.65 (12)C49—C46—C48110.0 (3)
O11—Cr1—O8387.16 (12)C45—C46—C49A113 (2)
F1—Cr2—F289.20 (10)C45—C46—C47A113 (2)
F1—Cr2—O1291.80 (11)C49A—C46—C47A109.6 (3)
F2—Cr2—O12178.46 (12)C45—C46—C48A102.0 (19)
F1—Cr2—O20178.53 (11)C49A—C46—C48A109.5 (3)
F2—Cr2—O2092.23 (11)C47A—C46—C48A109.5 (3)
O12—Cr2—O2086.78 (12)C45—C46—C47108.7 (4)
F1—Cr2—O2288.48 (11)C49—C46—C47109.6 (3)
F2—Cr2—O2289.79 (11)C48—C46—C47109.6 (3)
O12—Cr2—O2289.07 (12)O53—C50—O52126.0 (4)
O20—Cr2—O2291.85 (12)O53—C50—C51116.7 (5)
F1—Cr2—O1392.35 (10)O52—C50—C51117.3 (5)
F2—Cr2—O1389.37 (11)C54A—C51—C50107.9 (5)
O12—Cr2—O1391.75 (12)C54B—C51—C50108.1 (6)
O20—Cr2—O1387.34 (12)C50—C51—C53108.8 (6)
O22—Cr2—O13178.82 (13)C54A—C51—C53A109.9 (2)
F3—Cr3—F287.49 (10)C50—C51—C53A111.5 (6)
F3—Cr3—O3093.14 (11)C50—C51—C52C108.2 (5)
F2—Cr3—O30178.50 (13)C54B—C51—C52B109.9 (2)
F3—Cr3—O3289.58 (12)C50—C51—C52B108.3 (6)
F2—Cr3—O3289.07 (12)C50—C51—C54109.5 (6)
O30—Cr3—O3292.30 (15)C53—C51—C54109.8 (2)
F3—Cr3—O21178.35 (12)C54A—C51—C52A110.1 (2)
F2—Cr3—O2190.88 (12)C50—C51—C52A107.7 (6)
O30—Cr3—O2188.49 (13)C53A—C51—C52A109.6 (2)
O32—Cr3—O2190.16 (14)C54B—C51—C53B109.6 (2)
F3—Cr3—O2388.24 (11)C50—C51—C53B111.5 (6)
F2—Cr3—O2391.66 (11)C52B—C51—C53B109.3 (2)
O30—Cr3—O2387.00 (14)C50—C51—C54C110.8 (5)
O32—Cr3—O23177.67 (13)C52C—C51—C54C109.4 (2)
O21—Cr3—O2392.04 (13)C50—C51—C52109.9 (6)
F4—Cr4—F389.01 (10)C53—C51—C52109.5 (2)
F4—Cr4—O4090.76 (12)C54—C51—C52109.3 (2)
F3—Cr4—O4089.87 (11)O51—C55—O50126.4 (4)
F4—Cr4—O31178.45 (13)O51—C55—C56115.5 (4)
F3—Cr4—O3190.55 (12)O50—C55—C56118.1 (5)
O40—Cr4—O3187.76 (14)C57—C56—C59110.2 (3)
F4—Cr4—O4293.28 (12)C57—C56—C58109.5 (3)
F3—Cr4—O42177.71 (13)C59—C56—C58109.3 (3)
O40—Cr4—O4290.27 (13)C57—C56—C55112.1 (6)
O31—Cr4—O4287.17 (14)C59—C56—C55107.8 (4)
F4—Cr4—O3389.19 (13)C58—C56—C55108.0 (4)
F3—Cr4—O3390.97 (11)O60—C60—O61125.1 (4)
O40—Cr4—O33179.15 (14)O60—C60—C61118.8 (4)
O31—Cr4—O3392.30 (14)O61—C60—C61116.1 (4)
O42—Cr4—O3388.89 (13)C60—C61—C63110.7 (4)
F5—Cr5—F487.12 (10)C60—C61—C64108.3 (4)
F5—Cr5—O43178.00 (13)C63—C61—C64110.1 (2)
F4—Cr5—O4391.06 (13)C60—C61—C62107.8 (3)
F5—Cr5—O5292.62 (13)C63—C61—C62110.0 (3)
F4—Cr5—O52178.46 (13)C64—C61—C62109.8 (2)
O43—Cr5—O5289.17 (15)O62—C65—O63125.3 (4)
F5—Cr5—O5090.57 (12)O62—C65—C66118.5 (4)
F4—Cr5—O5088.26 (13)O63—C65—C66116.1 (4)
O43—Cr5—O5090.21 (13)C65—C66—C68107.2 (4)
O52—Cr5—O5093.26 (14)C65—C66—C67110.4 (4)
F5—Cr5—O4190.56 (12)C68—C66—C67110.5 (3)
F4—Cr5—O4191.38 (11)C65—C66—C69109.2 (4)
O43—Cr5—O4188.65 (13)C68—C66—C69110.0 (3)
O52—Cr5—O4187.11 (13)C67—C66—C69109.5 (3)
O50—Cr5—O41178.80 (15)O73—C70—O72125.8 (4)
O53—Cr6—F590.92 (13)O73—C70—C71116.4 (5)
O53—Cr6—F6178.03 (13)O72—C70—C71117.8 (5)
F5—Cr6—F687.56 (10)C72A—C71—C70120.0 (7)
O53—Cr6—O6089.43 (14)C70—C71—C73115.4 (6)
F5—Cr6—O60177.84 (13)C70—C71—C74111.0 (6)
F6—Cr6—O6092.14 (11)C73—C71—C74110.6 (3)
O53—Cr6—O5193.14 (14)C72A—C71—C73A110.0 (3)
F5—Cr6—O5191.32 (12)C70—C71—C73A108.4 (7)
F6—Cr6—O5188.15 (12)C72A—C71—C74A109.4 (3)
O60—Cr6—O5186.53 (14)C70—C71—C74A100.0 (7)
O53—Cr6—O6289.08 (14)C73A—C71—C74A108.2 (3)
F5—Cr6—O6289.97 (12)C70—C71—C72101.9 (6)
F6—Cr6—O6289.66 (11)C73—C71—C72108.8 (3)
O60—Cr6—O6292.17 (14)C74—C71—C72108.6 (3)
O51—Cr6—O62177.41 (14)O70—C75—O71126.0 (4)
F6—Cr7—O6191.16 (13)O70—C75—C76118.8 (4)
F6—Cr7—F786.45 (10)O71—C75—C76115.2 (4)
O61—Cr7—F7176.77 (13)C78—C76—C75111.6 (3)
F6—Cr7—O72178.56 (13)C78—C76—C77110.1 (2)
O61—Cr7—O7289.57 (14)C75—C76—C77108.1 (3)
F7—Cr7—O7292.87 (12)C78—C76—C79109.9 (2)
F6—Cr7—O6392.14 (12)C75—C76—C79107.3 (3)
O61—Cr7—O6393.17 (13)C77—C76—C79109.8 (2)
F7—Cr7—O6389.10 (11)O81—C80—O80125.3 (4)
O72—Cr7—O6386.57 (13)O81—C80—C81117.5 (4)
F6—Cr7—O7089.53 (12)O80—C80—C81117.1 (4)
O61—Cr7—O7088.13 (13)C80—C81—C83111.1 (4)
F7—Cr7—O7089.67 (11)C80—C81—C84106.2 (4)
O72—Cr7—O7091.74 (13)C83—C81—C84110.2 (3)
O63—Cr7—O70177.86 (14)C80—C81—C82109.4 (4)
F7—Cr8—F888.21 (10)C83—C81—C82110.0 (2)
F7—Cr8—O7390.67 (12)C84—C81—C82109.9 (3)
F8—Cr8—O73178.74 (13)O82—C85—O83125.6 (4)
F7—Cr8—O80178.14 (12)O82—C85—C86118.8 (4)
F8—Cr8—O8092.71 (11)O83—C85—C86115.6 (4)
O73—Cr8—O8088.43 (13)O82—C85—C86A116.2 (14)
F7—Cr8—O7191.84 (11)O83—C85—C86A118.2 (14)
F8—Cr8—O7188.62 (11)C85—C86—C87113.1 (5)
O73—Cr8—O7191.98 (13)C85—C86—C88107.7 (5)
O80—Cr8—O7186.57 (12)C87—C86—C88109.5 (3)
F7—Cr8—O8290.22 (11)C85—C86—C89108.9 (5)
F8—Cr8—O8290.40 (11)C87—C86—C89108.7 (3)
O73—Cr8—O8289.05 (13)C88—C86—C89108.9 (3)
O80—Cr8—O8291.38 (13)C88A—C86A—C87A119 (3)
O71—Cr8—O82177.69 (12)C88A—C86A—C89A114 (3)
Cr2—F1—Cr1122.39 (11)C87A—C86A—C89A114 (3)
Cr2—F1—N1118.1 (2)C88A—C86A—C8592 (3)
Cr1—F1—N1106.4 (2)C87A—C86A—C85107 (3)
Cr2—F2—Cr3122.77 (12)C89A—C86A—C85106 (3)
Cr2—F2—N1101.3 (2)N1—C3—C4118.8 (14)
Cr3—F2—N1120.9 (2)C1—N1—C3123.8 (13)
Cr4—F3—Cr3123.56 (12)C1—N1—F8109.8 (9)
Cr4—F3—N1117.7 (2)C3—N1—F8125.7 (9)
Cr3—F3—N1106.9 (2)C1—N1—F1117.1 (12)
Cr4—F4—Cr5122.42 (12)C3—N1—F1101.4 (10)
Cr4—F4—N1110.7 (2)F8—N1—F156.2 (2)
Cr5—F4—N1113.7 (2)C1—N1—F7115.4 (12)
Cr5—F5—Cr6121.83 (12)C3—N1—F791.8 (11)
Cr5—F5—N1116.73 (18)F8—N1—F755.3 (2)
Cr6—F5—N1106.51 (19)F1—N1—F7102.9 (3)
Cr7—F6—Cr6121.80 (12)C1—N1—F279.3 (12)
Cr7—F6—N1103.9 (2)C3—N1—F297.8 (11)
Cr6—F6—N1120.8 (2)F8—N1—F299.8 (4)
Cr8—F7—Cr7122.03 (12)F1—N1—F251.0 (2)
Cr8—F7—N1103.3 (2)F7—N1—F2153.5 (4)
Cr7—F7—N1118.9 (2)C1—N1—F678.5 (12)
Cr8—F8—Cr1122.12 (11)C3—N1—F687.2 (11)
Cr8—F8—N1111.8 (3)F8—N1—F696.0 (3)
Cr1—F8—N1110.7 (3)F1—N1—F6150.8 (4)
C15—O10—Cr1128.9 (3)F7—N1—F648.47 (19)
C10—O11—Cr1133.7 (3)F2—N1—F6156.1 (3)
C10—O12—Cr2129.7 (3)C1—N1—F375.7 (10)
C15—O13—Cr2134.9 (3)C3—N1—F365.5 (10)
C20—O20—Cr2135.3 (3)F8—N1—F3143.6 (4)
C20—O21—Cr3129.1 (3)F1—N1—F388.6 (3)
C25—O22—Cr2129.9 (3)F7—N1—F3156.4 (4)
C25—O23—Cr3133.9 (3)F2—N1—F344.59 (15)
C30—O30—Cr3134.1 (3)F6—N1—F3120.1 (3)
C30—O31—Cr4132.1 (3)C1—N1—F575.5 (10)
C35—O32—Cr3130.2 (3)C3—N1—F557.9 (9)
C35—O33—Cr4134.5 (3)F8—N1—F5139.1 (4)
C45—O40—Cr4126.6 (3)F1—N1—F5158.4 (3)
C45—O41—Cr5135.2 (3)F7—N1—F585.2 (3)
C40—O42—Cr4135.6 (3)F2—N1—F5120.8 (3)
C40—O43—Cr5128.3 (3)F6—N1—F543.98 (16)
C55—O50—Cr5129.0 (3)F3—N1—F577.3 (2)
C55—O51—Cr6135.2 (3)C1—N1—F454.4 (8)
C50—O52—Cr5133.9 (3)C3—N1—F469.6 (8)
C50—O53—Cr6130.9 (3)F8—N1—F4164.1 (3)
C60—O60—Cr6133.6 (3)F1—N1—F4130.0 (4)
C60—O61—Cr7130.4 (3)F7—N1—F4125.8 (4)
C65—O62—Cr6129.7 (3)F2—N1—F480.7 (2)
C65—O63—Cr7135.2 (3)F6—N1—F479.2 (3)
C75—O70—Cr7128.1 (3)F3—N1—F442.05 (13)
C75—O71—Cr8134.9 (3)F5—N1—F441.31 (14)
C70—O72—Cr7133.2 (3)N1—C1—C2118.6 (14)
C70—O73—Cr8129.7 (3)N1A—C3A—C4A116 (2)
C80—O80—Cr8133.5 (3)C1A—N1A—C3A123.2 (18)
C80—O81—Cr1129.7 (3)C1A—N1A—F4103.6 (16)
C85—O82—Cr8128.3 (3)C3A—N1A—F4122 (2)
C85—O83—Cr1135.4 (3)C1A—N1A—F5126.6 (16)
O12—C10—O11125.7 (4)C3A—N1A—F5106.9 (13)
O12—C10—C11114.3 (4)F4—N1A—F557.8 (4)
O11—C10—C11119.6 (4)C1A—N1A—F690 (2)
O12—C10—C11A118.5 (5)C3A—N1A—F6108 (2)
O11—C10—C11A115.3 (5)F4—N1A—F6103.5 (5)
C10—C11—C13108.0 (5)F5—N1A—F654.5 (3)
C10—C11—C14111.8 (5)C1A—N1A—F3100 (2)
C13—C11—C14110.0 (3)C3A—N1A—F384 (2)
C10—C11—C12107.7 (5)F4—N1A—F353.6 (4)
C13—C11—C12109.8 (3)F5—N1A—F3103.1 (6)
C14—C11—C12109.4 (3)F6—N1A—F3156.5 (6)
C14A—C11A—C12A109.7 (3)C1A—N1A—F785.0 (19)
C14A—C11A—C13A109.4 (3)C3A—N1A—F773 (2)
C12A—C11A—C13A109.2 (3)F4—N1A—F7149.5 (6)
C14A—C11A—C10109.7 (8)F5—N1A—F793.4 (5)
C12A—C11A—C10110.7 (8)F6—N1A—F746.6 (3)
C13A—C11A—C10108.1 (8)F3—N1A—F7154.7 (5)
O10—C15—O13125.8 (4)C1A—N1A—F265.8 (18)
O10—C15—C16A118.2 (9)C3A—N1A—F279.3 (16)
O13—C15—C16A115.5 (9)F4—N1A—F291.9 (6)
O10—C15—C16117.4 (4)F5—N1A—F2148.1 (8)
O13—C15—C16116.7 (4)F6—N1A—F2154.4 (6)
C19—C16—C18109.9 (3)F3—N1A—F245.6 (3)
C19—C16—C17110.0 (3)F7—N1A—F2118.0 (5)
C18—C16—C17109.8 (3)C1A—N1A—F168.5 (12)
C19—C16—C15107.5 (4)C3A—N1A—F155.8 (11)
C18—C16—C15108.1 (4)F4—N1A—F1133.4 (7)
C17—C16—C15111.6 (4)F5—N1A—F1161.9 (6)
C15—C16A—C18A112.2 (16)F6—N1A—F1121.8 (6)
C15—C16A—C19A105.7 (17)F3—N1A—F181.7 (4)
C18A—C16A—C19A109.5 (3)F7—N1A—F177.0 (4)
C15—C16A—C17A110.3 (17)F2—N1A—F142.09 (19)
C18A—C16A—C17A109.5 (3)N1A—C1A—C2A121 (2)
C19A—C16A—C17A109.5 (3)N1B—C3B—C4B116.9 (19)
O20—C20—O21125.5 (4)C1B—N1B—C3B120.5 (16)
O20—C20—C21117.9 (4)C1B—N1B—F6110.8 (11)
O21—C20—C21116.6 (4)C3B—N1B—F6128.7 (12)
C23—C21—C24110.0 (2)C1B—N1B—F5116.1 (15)
C23—C21—C20107.5 (3)C3B—N1B—F599.2 (15)
C24—C21—C20108.5 (3)F6—N1B—F556.6 (3)
C23—C21—C22110.0 (2)C1B—N1B—F7116.8 (16)
C24—C21—C22110.0 (2)C3B—N1B—F797.5 (16)
C20—C21—C22110.9 (3)F6—N1B—F755.3 (3)
O23—C25—O22125.8 (4)F5—N1B—F7103.5 (5)
O23—C25—C26116.4 (4)C1B—N1B—F476.6 (15)
O22—C25—C26117.8 (4)C3B—N1B—F494.9 (17)
C29—C26—C28110.5 (3)F6—N1B—F498.2 (5)
C29—C26—C27109.6 (2)F5—N1B—F450.2 (3)
C28—C26—C27109.6 (2)F7—N1B—F4152.6 (6)
C29—C26—C25110.9 (3)C1B—N1B—F878.0 (15)
C28—C26—C25106.5 (3)C3B—N1B—F892.7 (17)
C27—C26—C25109.8 (4)F6—N1B—F896.5 (5)
O31—C30—O30124.6 (4)F5—N1B—F8152.1 (6)
O31—C30—C31117.6 (4)F7—N1B—F849.6 (3)
O30—C30—C31117.8 (4)F4—N1B—F8153.8 (5)
C30—C31—C34110.0 (4)C1B—N1B—F371.2 (12)
C30—C31—C32109.8 (3)C3B—N1B—F363.3 (14)
C34—C31—C32110.2 (2)F6—N1B—F3142.7 (7)
C30—C31—C33106.5 (4)F5—N1B—F388.2 (5)
C34—C31—C33110.2 (3)F7—N1B—F3159.2 (5)
C32—C31—C33110.0 (3)F4—N1B—F344.8 (2)
O32—C35—O33126.1 (4)F8—N1B—F3119.6 (4)
O32—C35—C36116.6 (4)C1B—N1B—F172.1 (12)
O33—C35—C36117.0 (4)C3B—N1B—F162.3 (13)
O32—C35—C36A118.1 (7)F6—N1B—F1140.0 (7)
O33—C35—C36A113.3 (7)F5—N1B—F1160.1 (5)
C35—C36—C39107.9 (4)F7—N1B—F187.0 (5)
C35—C36—C38110.7 (4)F4—N1B—F1120.4 (5)
C39—C36—C38109.8 (3)F8—N1B—F143.9 (2)
C35—C36—C37109.2 (4)F3—N1B—F177.1 (3)
C39—C36—C37109.6 (3)C1B—N1B—F250.2 (9)
C38—C36—C37109.5 (3)C3B—N1B—F270.3 (10)
C37A—C36A—C39A109.5 (3)F6—N1B—F2161.0 (4)
C37A—C36A—C38A109.5 (3)F5—N1B—F2128.4 (6)
C39A—C36A—C38A109.5 (3)F7—N1B—F2127.6 (6)
C37A—C36A—C3598.1 (15)F4—N1B—F279.7 (4)
C39A—C36A—C35115.9 (17)F8—N1B—F279.4 (3)
C38A—C36A—C35113.6 (15)F3—N1B—F241.07 (18)
O42—C40—O43125.9 (4)F1—N1B—F241.49 (17)
O42—C40—C41114.4 (4)N1B—C1B—C2B113.6 (17)
O43—C40—C41119.7 (4)O99i—O99—C99111.9 (11)
C43—C41—C44110.5 (3)O98—C99—C98140 (2)
C43—C41—C40110.5 (4)O98—C99—O99111.1 (17)
C44—C41—C40109.3 (4)C98—C99—O99105.1 (15)
C40—C41—C42A120 (2)
Symmetry code: (i) x, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···F10.991.932.894 (13)163
N1—H1A···F20.992.653.319 (12)125
N1—H1B···F70.992.073.015 (11)158
N1—H1B···F80.992.202.784 (11)116
N1A—H1A2···F40.991.892.79 (2)150
N1A—H1A1···F50.992.062.781 (16)128
N1A—H1A1···F60.992.203.11 (2)152
N1B—H1B2···F40.992.763.35 (2)119
N1B—H1B2···F50.991.982.948 (18)166
N1B—H1B1···F60.992.312.776 (16)108
N1B—H1B1···F70.991.992.956 (19)164
(cr7co) top
Crystal data top
C85.42H157.48Co0.94Cr7.06F8NO33.50Z = 4
Mr = 2311.08F(000) = 4847
Monoclinic, P21/cDx = 1.268 Mg m3
a = 25.0305 (13) ÅMo Kα radiation, λ = 0.71073 Å
b = 16.6392 (9) ŵ = 0.81 mm1
c = 30.9101 (16) ÅT = 153 K
β = 110.025 (1)°0.45 × 0.40 × 0.28 mm
V = 12095.4 (11) Å3
Data collection top
Bruker APEX2
diffractometer
θmax = 26.4°, θmin = 3.5°
24557 independent reflectionsh = ??
18136 reflections with I > 2σ(I)k = ??
Rint = 0.046l = ??
Refinement top
Refinement on F2207 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.053H-atom parameters constrained
wR(F2) = 0.161 w = 1/[σ2(Fo2) + (0.0827P)2 + 18.7186P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.012
24557 reflectionsΔρmax = 1.50 e Å3
1294 parametersΔρmin = 1.00 e Å3
Crystal data top
C85.42H157.48Co0.94Cr7.06F8NO33.50V = 12095.4 (11) Å3
Mr = 2311.08Z = 4
Monoclinic, P21/cMo Kα radiation
a = 25.0305 (13) ŵ = 0.81 mm1
b = 16.6392 (9) ÅT = 153 K
c = 30.9101 (16) Å0.45 × 0.40 × 0.28 mm
β = 110.025 (1)°
Data collection top
Bruker APEX2
diffractometer
18136 reflections with I > 2σ(I)
24557 independent reflectionsRint = 0.046
Refinement top
R[F2 > 2σ(F2)] = 0.053207 restraints
wR(F2) = 0.161H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0827P)2 + 18.7186P]
where P = (Fo2 + 2Fc2)/3
24557 reflectionsΔρmax = 1.50 e Å3
1294 parametersΔρmin = 1.00 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cr10.17161 (2)0.29684 (3)0.80797 (2)0.0292 (2)0.798 (14)
Co10.17161 (2)0.29684 (3)0.80797 (2)0.0292 (2)0.202 (14)
Cr20.27132 (2)0.34980 (3)0.76166 (2)0.0278 (2)0.915 (14)
Co20.27132 (2)0.34980 (3)0.76166 (2)0.0278 (2)0.085 (14)
Cr30.34131 (2)0.52213 (3)0.75664 (2)0.03140 (13)
Cr40.37913 (2)0.68327 (3)0.82841 (2)0.03040 (13)
Cr50.32808 (2)0.77151 (3)0.90558 (2)0.0332 (2)0.781 (15)
Co50.32808 (2)0.77151 (3)0.90558 (2)0.0332 (2)0.219 (15)
Cr60.25357 (2)0.69871 (3)0.97086 (2)0.0338 (2)0.687 (15)
Co60.25357 (2)0.69871 (3)0.97086 (2)0.0338 (2)0.313 (15)
Cr70.16044 (2)0.54378 (3)0.95760 (2)0.03090 (13)
Cr80.14641 (2)0.36346 (3)0.90322 (2)0.0305 (2)0.873 (14)
Co80.14641 (2)0.36346 (3)0.90322 (2)0.0305 (2)0.127 (14)
F10.24213 (8)0.35115 (12)0.81138 (6)0.0306 (4)
F20.27902 (8)0.46523 (11)0.76605 (6)0.0311 (4)
F30.35420 (8)0.57340 (11)0.81540 (6)0.0325 (4)
F40.31901 (8)0.70053 (12)0.85298 (7)0.0342 (4)
F50.30197 (8)0.68207 (12)0.93354 (7)0.0351 (4)
F60.20195 (8)0.61749 (12)0.93223 (6)0.0331 (4)
F70.19030 (8)0.45866 (12)0.92864 (6)0.0324 (4)
F80.16074 (8)0.38358 (11)0.84626 (6)0.0310 (4)
O100.13107 (10)0.35860 (15)0.75177 (8)0.0338 (5)
O110.18384 (10)0.20794 (14)0.76998 (8)0.0352 (5)
O120.26520 (10)0.23373 (14)0.75723 (8)0.0351 (5)
O130.19497 (9)0.36310 (14)0.71559 (7)0.0314 (5)
O200.30039 (10)0.34534 (15)0.71051 (8)0.0337 (5)
O210.32627 (12)0.46889 (16)0.69719 (8)0.0424 (6)
O220.34786 (10)0.33802 (15)0.80718 (8)0.0346 (5)
O230.39582 (10)0.43858 (15)0.78929 (8)0.0351 (5)
O300.40545 (12)0.57709 (17)0.74692 (9)0.0433 (6)
O310.44121 (11)0.66453 (17)0.80480 (9)0.0426 (6)
O320.28855 (11)0.60840 (16)0.72619 (8)0.0431 (6)
O330.32730 (12)0.71782 (15)0.76761 (8)0.0417 (6)
O400.43052 (10)0.65061 (15)0.88886 (8)0.0384 (6)
O410.40876 (10)0.73667 (15)0.93610 (8)0.0353 (5)
O420.40666 (11)0.79371 (15)0.84043 (9)0.0396 (6)
O430.35529 (11)0.85939 (15)0.87605 (10)0.0436 (6)
O500.24929 (11)0.80736 (16)0.87455 (10)0.0444 (6)
O510.20841 (11)0.78150 (15)0.92744 (9)0.0396 (6)
O520.33902 (11)0.84196 (16)0.95910 (10)0.0461 (7)
O530.30693 (13)0.77745 (17)1.00906 (9)0.0479 (7)
O600.20305 (11)0.71859 (17)1.00687 (9)0.0429 (6)
O610.12996 (11)0.63256 (18)0.98340 (9)0.0467 (7)
O620.29554 (10)0.61332 (16)1.01355 (9)0.0407 (6)
O630.22661 (10)0.52858 (16)1.01457 (8)0.0396 (6)
O700.09350 (10)0.55439 (16)0.90045 (9)0.0392 (6)
O710.07581 (10)0.42587 (15)0.87831 (8)0.0357 (5)
O720.11992 (11)0.46740 (18)0.98398 (9)0.0447 (7)
O730.13350 (12)0.34336 (17)0.96082 (9)0.0448 (6)
O800.09991 (10)0.26822 (15)0.87753 (8)0.0366 (6)
O810.09926 (11)0.24866 (15)0.80552 (8)0.0387 (6)
O820.21590 (11)0.29800 (15)0.92608 (8)0.0375 (6)
O830.21483 (10)0.23248 (14)0.86244 (8)0.0345 (5)
C100.22463 (15)0.1887 (2)0.75686 (11)0.0328 (7)
C110.22328 (19)0.1075 (3)0.73430 (16)0.0600 (8)*0.700 (5)
C120.1830 (2)0.1151 (4)0.68469 (16)0.0600 (8)*0.700 (5)
H12A0.19510.16000.66970.090*0.350 (2)
H12B0.14430.12510.68450.090*0.350 (2)
H12C0.18360.06520.66800.090*0.350 (2)
H12D0.15350.07360.67840.090*0.350 (2)
H12E0.20440.10840.66370.090*0.350 (2)
H12F0.16510.16830.68010.090*0.350 (2)
C130.2008 (2)0.0450 (4)0.75956 (19)0.0600 (8)*0.700 (5)
H13A0.16160.05840.75670.090*0.350 (2)
H13B0.22470.04440.79220.090*0.350 (2)
H13C0.20160.00810.74610.090*0.350 (2)
H13D0.23030.00470.77330.090*0.350 (2)
H13E0.16730.01880.73780.090*0.350 (2)
H13F0.19030.07120.78390.090*0.350 (2)
C140.28207 (18)0.0833 (4)0.7344 (2)0.0600 (8)*0.700 (5)
H14A0.29610.12400.71800.090*0.350 (2)
H14B0.27970.03120.71900.090*0.350 (2)
H14C0.30820.07910.76620.090*0.350 (2)
H14D0.29320.03220.75080.090*0.350 (2)
H14E0.30970.12500.74980.090*0.350 (2)
H14F0.28110.07710.70260.090*0.350 (2)
C11A0.2282 (4)0.0993 (6)0.7451 (3)0.0600 (8)*0.300 (5)
C12A0.1689 (4)0.0651 (10)0.7214 (4)0.0600 (8)*0.300 (5)
H12G0.14580.07310.74110.090*0.150 (2)
H12H0.17160.00750.71590.090*0.150 (2)
H12I0.15090.09260.69190.090*0.150 (2)
H12J0.16640.04240.69150.090*0.150 (2)
H12K0.14060.10800.71670.090*0.150 (2)
H12L0.16130.02290.74070.090*0.150 (2)
C13A0.2568 (5)0.0540 (9)0.7902 (3)0.0600 (8)*0.300 (5)
H13G0.23420.06030.81030.090*0.150 (2)
H13H0.29500.07580.80550.090*0.150 (2)
H13I0.25950.00320.78350.090*0.150 (2)
H13J0.29160.02830.78920.090*0.150 (2)
H13K0.23080.01290.79410.090*0.150 (2)
H13L0.26630.09180.81600.090*0.150 (2)
C14A0.2636 (5)0.0899 (10)0.7140 (4)0.0600 (8)*0.300 (5)
H14G0.24450.11730.68460.090*0.150 (2)
H14H0.26770.03270.70830.090*0.150 (2)
H14I0.30120.11370.72890.090*0.150 (2)
H14J0.29780.05850.72990.090*0.150 (2)
H14K0.27460.14310.70630.090*0.150 (2)
H14L0.24110.06210.68560.090*0.150 (2)
C150.14544 (14)0.3713 (2)0.71706 (11)0.0300 (7)
C160.09944 (16)0.4002 (3)0.67324 (14)0.037 (2)0.836 (8)
C170.04054 (17)0.3955 (4)0.67730 (19)0.078 (2)0.836 (8)
H17A0.01180.41100.64790.117*0.418 (4)
H17B0.03860.43220.70160.117*0.418 (4)
H17C0.03330.34040.68500.117*0.418 (4)
H17D0.04400.37810.70840.117*0.418 (4)
H17E0.01720.35690.65480.117*0.418 (4)
H17F0.02260.44860.67130.117*0.418 (4)
C180.1015 (2)0.3473 (4)0.63362 (17)0.089 (3)0.836 (8)
H18A0.07080.36280.60530.133*0.418 (4)
H18B0.09680.29090.64070.133*0.418 (4)
H18C0.13830.35420.62930.133*0.418 (4)
H18D0.13310.30920.64490.133*0.418 (4)
H18E0.10710.38110.60950.133*0.418 (4)
H18F0.06570.31770.62090.133*0.418 (4)
C190.1131 (3)0.4867 (3)0.6649 (2)0.096 (3)0.836 (8)
H19A0.08420.50680.63680.144*0.418 (4)
H19B0.15050.48900.66150.144*0.418 (4)
H19C0.11320.52000.69110.144*0.418 (4)
H19D0.14780.50380.68950.144*0.418 (4)
H19E0.08140.52150.66480.144*0.418 (4)
H19F0.11880.49060.63520.144*0.418 (4)
C16A0.1005 (7)0.3878 (10)0.6714 (5)0.042 (12)*0.164 (8)
C17A0.0653 (10)0.3121 (10)0.6540 (9)0.056 (8)*0.164 (8)
H17G0.04380.29920.67430.083*0.082 (4)
H17H0.09060.26730.65390.083*0.082 (4)
H17I0.03890.32130.62270.083*0.082 (4)
H17J0.07170.29270.62630.083*0.082 (4)
H17K0.02490.32460.64670.083*0.082 (4)
H17L0.07670.27050.67790.083*0.082 (4)
C18A0.1249 (9)0.4172 (13)0.6353 (7)0.044 (6)*0.164 (8)
H18G0.14720.37410.62810.066*0.082 (4)
H18H0.14940.46380.64730.066*0.082 (4)
H18I0.09370.43250.60730.066*0.082 (4)
H18J0.11300.47290.62700.066*0.082 (4)
H18K0.11080.38310.60790.066*0.082 (4)
H18L0.16650.41450.64780.066*0.082 (4)
C19A0.0629 (11)0.4530 (13)0.6806 (9)0.062 (8)*0.164 (8)
H19G0.04690.43380.70350.093*0.082 (4)
H19H0.03200.46580.65190.093*0.082 (4)
H19I0.08570.50130.69220.093*0.082 (4)
H19J0.06280.50010.66150.093*0.082 (4)
H19K0.07770.46810.71320.093*0.082 (4)
H19L0.02400.43260.67280.093*0.082 (4)
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H72D0.05100.42791.04650.126*0.233 (3)
H72E0.01630.35981.01160.126*0.233 (3)
H72F0.04020.43630.99260.126*0.233 (3)
C730.0913 (5)0.2634 (3)1.0207 (4)0.0837 (14)*0.466 (7)
H73A0.06290.25190.99050.126*0.233 (3)
H73B0.07660.24671.04490.126*0.233 (3)
H73C0.12640.23391.02410.126*0.233 (3)
H73D0.11440.23641.04920.126*0.233 (3)
H73E0.10070.24160.99480.126*0.233 (3)
H73F0.05090.25451.01560.126*0.233 (3)
C740.1456 (4)0.3734 (6)1.0723 (2)0.0837 (14)*0.466 (7)
H74A0.16900.41921.06980.126*0.233 (3)
H74B0.17010.32701.08480.126*0.233 (3)
H74C0.12460.38741.09280.126*0.233 (3)
H74D0.14010.33651.09510.126*0.233 (3)
H74E0.13910.42881.08020.126*0.233 (3)
H74F0.18450.36831.07210.126*0.233 (3)
C72A0.0746 (4)0.4046 (5)1.0501 (3)0.0837 (14)*0.534 (7)
H72G0.10250.44081.07110.126*0.267 (3)
H72H0.05770.37041.06780.126*0.267 (3)
H72I0.04470.43641.02780.126*0.267 (3)
H72J0.03410.39091.04000.126*0.267 (3)
H72K0.07890.46141.04340.126*0.267 (3)
H72L0.09190.39531.08330.126*0.267 (3)
C73A0.0686 (4)0.2774 (4)1.0060 (4)0.0837 (14)*0.534 (7)
H73G0.08500.24850.98590.126*0.267 (3)
H73H0.02940.29280.98840.126*0.267 (3)
H73I0.06890.24251.03160.126*0.267 (3)
H73J0.03720.27401.01810.126*0.267 (3)
H73K0.09280.22971.01560.126*0.267 (3)
H73L0.05330.28000.97230.126*0.267 (3)
C74A0.1621 (2)0.3256 (6)1.0585 (3)0.0837 (14)*0.534 (7)
H74G0.17880.28631.04320.126*0.267 (3)
H74H0.15730.30091.08570.126*0.267 (3)
H74I0.18740.37221.06790.126*0.267 (3)
H74J0.17020.35331.08800.126*0.267 (3)
H74K0.19170.33871.04550.126*0.267 (3)
H74L0.16160.26741.06330.126*0.267 (3)
C750.06324 (14)0.4995 (2)0.87626 (12)0.0340 (8)
C760.00519 (14)0.52147 (19)0.84183 (11)0.0484 (10)
C770.0025 (2)0.4918 (3)0.79454 (13)0.091 (2)
H77A0.03460.50550.77180.136*0.5
H77B0.00760.43340.79540.136*0.5
H77C0.03270.51740.78600.136*0.5
H77D0.03840.46530.79700.136*0.5
H77E0.00380.53750.77340.136*0.5
H77F0.02890.45350.78280.136*0.5
C780.00507 (18)0.61163 (19)0.84058 (16)0.0627 (13)
H78A0.04230.62380.81760.094*0.5
H78B0.02470.63930.83240.094*0.5
H78C0.00420.62990.87100.094*0.5
H78D0.02770.63820.86300.094*0.5
H78E0.03920.62270.84830.094*0.5
H78F0.01030.63210.80970.094*0.5
C790.03902 (18)0.4780 (3)0.85693 (19)0.0847 (19)
H79A0.07710.48970.83520.127*0.5
H79B0.03630.49640.88770.127*0.5
H79C0.03210.42000.85760.127*0.5
H79D0.01990.44770.88520.127*0.5
H79E0.06070.44100.83260.127*0.5
H79F0.06490.51740.86270.127*0.5
C800.07918 (15)0.2393 (2)0.83748 (12)0.0347 (8)
C810.02694 (14)0.1868 (2)0.82731 (11)0.0472 (10)
C820.01437 (19)0.2053 (3)0.77927 (13)0.0852 (19)
H82A0.04820.17140.77280.128*0.5
H82B0.00400.19450.75650.128*0.5
H82C0.02550.26200.77760.128*0.5
H82D0.00180.24720.76510.128*0.5
H82E0.05050.22410.78140.128*0.5
H82F0.02100.15660.76040.128*0.5
C830.0021 (2)0.1998 (3)0.86267 (15)0.0834 (18)
H83A0.03550.16480.85550.125*0.5
H83B0.01390.25610.86190.125*0.5
H83C0.02460.18690.89340.125*0.5
H83D0.01890.24040.88500.125*0.5
H83E0.00260.14920.87870.125*0.5
H83F0.04110.21830.84710.125*0.5
C840.0481 (2)0.1007 (2)0.8294 (2)0.097 (2)
H84A0.01600.06360.82350.145*0.5
H84B0.07590.09010.86010.145*0.5
H84C0.06610.09300.80610.145*0.5
H84D0.08940.10090.83630.145*0.5
H84E0.02940.07440.79970.145*0.5
H84F0.03920.07150.85360.145*0.5
C850.23199 (15)0.2428 (2)0.90543 (12)0.0336 (8)
C860.2754 (3)0.1838 (4)0.93333 (18)0.0495 (16)0.795 (11)
C870.2959 (3)0.2018 (5)0.98481 (16)0.086 (3)0.795 (11)
H87A0.31040.25690.99020.129*0.397 (5)
H87B0.32630.16421.00100.129*0.397 (5)
H87C0.26420.19580.99630.129*0.397 (5)
H87D0.29020.15431.00150.129*0.397 (5)
H87E0.27430.24710.99070.129*0.397 (5)
H87F0.33640.21550.99530.129*0.397 (5)
C880.2485 (4)0.1004 (4)0.9244 (3)0.188 (9)0.795 (11)
H88A0.23710.08800.89150.282*0.397 (5)
H88B0.21500.09920.93400.282*0.397 (5)
H88C0.27620.06040.94200.282*0.397 (5)
H88D0.24840.07710.95350.282*0.397 (5)
H88E0.27050.06580.91100.282*0.397 (5)
H88F0.20940.10460.90300.282*0.397 (5)
C890.3267 (3)0.1853 (7)0.9170 (2)0.127 (5)0.795 (11)
H89A0.31390.17560.88370.190*0.397 (5)
H89B0.35370.14340.93300.190*0.397 (5)
H89C0.34530.23800.92380.190*0.397 (5)
H89D0.36140.19570.94330.190*0.397 (5)
H89E0.32150.22790.89400.190*0.397 (5)
H89F0.33000.13330.90320.190*0.397 (5)
C86A0.2749 (15)0.175 (2)0.9396 (13)0.0495 (16)0.205 (11)
C87A0.3255 (6)0.2222 (13)0.9705 (6)0.071 (6)*0.205 (11)
H87G0.34190.25410.95150.106*0.103 (5)
H87H0.35420.18490.98960.106*0.103 (5)
H87I0.31310.25800.99040.106*0.103 (5)
H87J0.33090.21051.00280.106*0.103 (5)
H87K0.31860.27980.96470.106*0.103 (5)
H87L0.35970.20670.96390.106*0.103 (5)
C88A0.2369 (8)0.1422 (13)0.9557 (7)0.071 (6)*0.205 (11)
H88G0.25470.09800.97660.106*0.103 (5)
H88H0.20480.12140.92990.106*0.103 (5)
H88I0.22330.18290.97230.106*0.103 (5)
H88J0.20050.17020.94260.106*0.103 (5)
H88K0.25040.14680.98930.106*0.103 (5)
H88L0.23190.08530.94700.106*0.103 (5)
C89A0.2964 (9)0.1227 (11)0.9063 (7)0.071 (6)*0.205 (11)
H89G0.32370.15380.89680.106*0.103 (5)
H89H0.26400.10780.87910.106*0.103 (5)
H89I0.31480.07390.92240.106*0.103 (5)
H89J0.27790.06990.90200.106*0.103 (5)
H89K0.33770.11590.91970.106*0.103 (5)
H89L0.28680.14970.87640.106*0.103 (5)
C40.3205 (6)0.4320 (8)0.9178 (5)0.0618 (16)*0.358 (5)
H4A0.30440.43140.94260.093*0.358 (5)
H4B0.36210.43250.93120.093*0.358 (5)
H4C0.30800.38390.89870.093*0.358 (5)
C30.3009 (5)0.5039 (9)0.8895 (6)0.0519 (13)*0.358 (5)
H3A0.30800.55100.91020.062*0.358 (5)
H3B0.32470.51050.86990.062*0.358 (5)
N10.2423 (4)0.5058 (7)0.8601 (3)0.0486 (16)*0.358 (5)
H1A0.21950.49880.88040.058*0.358 (5)
H1B0.23590.45710.84060.058*0.358 (5)
C10.2172 (5)0.5716 (10)0.8299 (5)0.0519 (13)*0.358 (5)
H1C0.23890.57860.80870.062*0.358 (5)
H1D0.22300.62090.84890.062*0.358 (5)
C20.1568 (5)0.5678 (9)0.8017 (5)0.0618 (16)*0.358 (5)
H2A0.14880.51660.78500.093*0.358 (5)
H2B0.14740.61230.77960.093*0.358 (5)
H2C0.13370.57190.82160.093*0.358 (5)
C4A0.3448 (8)0.5013 (13)0.9315 (6)0.0618 (16)*0.273 (10)
H4A10.37190.53870.92570.093*0.273 (10)
H4A20.36350.44960.94180.093*0.273 (10)
H4A30.33150.52350.95540.093*0.273 (10)
C3A0.2962 (12)0.4898 (13)0.8890 (9)0.0519 (13)*0.273 (10)
H3A10.31020.46310.86630.062*0.273 (10)
H3A20.26940.45240.89570.062*0.273 (10)
N1A0.2651 (6)0.5603 (9)0.8677 (5)0.0486 (16)*0.273 (10)
H1A10.25330.58830.89120.058*0.273 (10)
H1A20.29200.59640.85990.058*0.273 (10)
C1A0.2155 (10)0.5527 (12)0.8270 (8)0.0519 (13)*0.273 (10)
H1A30.18820.51630.83390.062*0.273 (10)
H1A40.22680.52710.80250.062*0.273 (10)
C2A0.1866 (9)0.6286 (11)0.8093 (7)0.0618 (16)*0.273 (10)
H2A10.17770.65650.83400.093*0.273 (10)
H2A20.15130.61760.78380.093*0.273 (10)
H2A30.21140.66240.79840.093*0.273 (10)
C4B0.3284 (7)0.4739 (11)0.9374 (4)0.0618 (16)*0.367 (10)
H4B10.33110.52460.95420.093*0.367 (10)
H4B20.36670.45290.94260.093*0.367 (10)
H4B30.30660.43480.94830.093*0.367 (10)
C3B0.2997 (8)0.4881 (12)0.8880 (5)0.0519 (13)*0.367 (10)
H3B10.32830.50820.87500.062*0.367 (10)
H3B20.28570.43590.87310.062*0.367 (10)
N1B0.2529 (5)0.5436 (8)0.8757 (4)0.0486 (16)*0.367 (10)
H1B10.26810.59600.88970.058*0.367 (10)
H1B20.22640.52500.89120.058*0.367 (10)
C1B0.2194 (8)0.5587 (12)0.8284 (5)0.0519 (13)*0.367 (10)
H1B30.20270.50720.81400.062*0.367 (10)
H1B40.24510.57770.81230.062*0.367 (10)
C2B0.1733 (6)0.6173 (9)0.8204 (6)0.0618 (16)*0.367 (10)
H2B10.14390.59520.83140.093*0.367 (10)
H2B20.15680.62890.78740.093*0.367 (10)
H2B30.18850.66700.83720.093*0.367 (10)
O990.0290 (2)0.0136 (4)1.0085 (2)0.144 (2)*
C990.0510 (6)0.0261 (8)0.9710 (5)0.169 (4)*
O980.0228 (7)0.0007 (10)0.9388 (6)0.167 (5)*0.5
C980.1063 (8)0.0493 (12)0.9925 (7)0.135 (6)*0.5
H98A0.13110.00200.99820.202*0.5
H98B0.11010.07531.02180.202*0.5
H98C0.11740.08720.97280.202*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.0330 (3)0.0274 (3)0.0262 (3)0.0042 (2)0.0089 (2)0.0008 (2)
Co10.0330 (3)0.0274 (3)0.0262 (3)0.0042 (2)0.0089 (2)0.0008 (2)
Cr20.0273 (3)0.0302 (3)0.0233 (3)0.0027 (2)0.0055 (2)0.0004 (2)
Co20.0273 (3)0.0302 (3)0.0233 (3)0.0027 (2)0.0055 (2)0.0004 (2)
Cr30.0357 (3)0.0322 (3)0.0246 (3)0.0078 (2)0.0082 (2)0.0023 (2)
Cr40.0309 (3)0.0309 (3)0.0271 (3)0.0048 (2)0.0070 (2)0.0017 (2)
Cr50.0272 (3)0.0293 (3)0.0414 (4)0.0028 (2)0.0094 (2)0.0036 (2)
Co50.0272 (3)0.0293 (3)0.0414 (4)0.0028 (2)0.0094 (2)0.0036 (2)
Cr60.0308 (3)0.0323 (3)0.0371 (3)0.0004 (2)0.0102 (2)0.0071 (2)
Co60.0308 (3)0.0323 (3)0.0371 (3)0.0004 (2)0.0102 (2)0.0071 (2)
Cr70.0273 (3)0.0385 (3)0.0260 (3)0.0045 (2)0.0080 (2)0.0086 (2)
Cr80.0308 (3)0.0331 (3)0.0266 (3)0.0054 (2)0.0087 (2)0.0018 (2)
Co80.0308 (3)0.0331 (3)0.0266 (3)0.0054 (2)0.0087 (2)0.0018 (2)
F10.0298 (10)0.0367 (11)0.0225 (9)0.0052 (8)0.0053 (8)0.0011 (8)
F20.0305 (10)0.0314 (10)0.0289 (10)0.0020 (8)0.0068 (8)0.0000 (8)
F30.0369 (10)0.0320 (10)0.0261 (9)0.0039 (8)0.0077 (8)0.0016 (8)
F40.0281 (10)0.0354 (11)0.0349 (10)0.0021 (8)0.0052 (8)0.0004 (8)
F50.0343 (10)0.0296 (10)0.0389 (11)0.0027 (8)0.0094 (9)0.0037 (8)
F60.0293 (10)0.0359 (11)0.0311 (10)0.0029 (8)0.0065 (8)0.0074 (8)
F70.0293 (10)0.0380 (11)0.0289 (10)0.0032 (8)0.0088 (8)0.0046 (8)
F80.0341 (10)0.0307 (10)0.0274 (9)0.0044 (8)0.0097 (8)0.0000 (8)
O100.0307 (12)0.0387 (14)0.0295 (12)0.0003 (10)0.0073 (10)0.0018 (10)
O110.0379 (13)0.0311 (13)0.0359 (13)0.0056 (10)0.0116 (11)0.0045 (10)
O120.0352 (13)0.0316 (13)0.0353 (13)0.0012 (11)0.0078 (11)0.0021 (10)
O130.0277 (12)0.0374 (13)0.0248 (11)0.0022 (10)0.0035 (9)0.0003 (10)
O200.0361 (13)0.0368 (13)0.0278 (12)0.0028 (10)0.0104 (10)0.0031 (10)
O210.0553 (16)0.0434 (15)0.0290 (13)0.0133 (13)0.0148 (12)0.0052 (11)
O220.0292 (12)0.0406 (14)0.0294 (12)0.0002 (10)0.0041 (10)0.0024 (10)
O230.0306 (12)0.0378 (14)0.0358 (13)0.0017 (10)0.0097 (10)0.0058 (11)
O300.0518 (16)0.0487 (16)0.0335 (13)0.0180 (13)0.0197 (12)0.0085 (12)
O310.0405 (14)0.0516 (16)0.0399 (14)0.0122 (12)0.0191 (12)0.0127 (12)
O320.0486 (16)0.0382 (15)0.0315 (13)0.0079 (12)0.0007 (11)0.0043 (11)
O330.0519 (16)0.0372 (14)0.0292 (13)0.0054 (12)0.0052 (12)0.0042 (11)
O400.0327 (13)0.0406 (14)0.0346 (13)0.0049 (11)0.0023 (10)0.0061 (11)
O410.0298 (12)0.0357 (13)0.0374 (13)0.0000 (10)0.0074 (10)0.0057 (11)
O420.0417 (14)0.0350 (14)0.0427 (14)0.0074 (11)0.0153 (12)0.0020 (11)
O430.0381 (14)0.0319 (14)0.0619 (17)0.0023 (11)0.0187 (13)0.0021 (12)
O500.0393 (15)0.0390 (15)0.0512 (16)0.0017 (12)0.0105 (13)0.0082 (12)
O510.0365 (14)0.0341 (14)0.0450 (15)0.0085 (11)0.0099 (12)0.0006 (12)
O520.0394 (15)0.0336 (14)0.0628 (19)0.0088 (11)0.0142 (13)0.0127 (13)
O530.0582 (18)0.0387 (15)0.0422 (15)0.0086 (13)0.0111 (13)0.0119 (12)
O600.0354 (14)0.0483 (16)0.0437 (15)0.0014 (12)0.0118 (12)0.0165 (12)
O610.0342 (14)0.0612 (18)0.0464 (15)0.0052 (13)0.0162 (12)0.0225 (14)
O620.0285 (13)0.0487 (16)0.0399 (14)0.0031 (11)0.0055 (11)0.0057 (12)
O630.0352 (14)0.0518 (16)0.0294 (12)0.0073 (12)0.0080 (11)0.0040 (11)
O700.0331 (13)0.0422 (15)0.0388 (14)0.0020 (11)0.0078 (11)0.0084 (12)
O710.0276 (12)0.0416 (15)0.0352 (13)0.0034 (11)0.0072 (10)0.0020 (11)
O720.0379 (14)0.063 (2)0.0375 (14)0.0115 (13)0.0183 (12)0.0113 (13)
O730.0500 (16)0.0498 (16)0.0381 (14)0.0063 (13)0.0196 (13)0.0046 (13)
O800.0391 (14)0.0373 (14)0.0319 (13)0.0097 (11)0.0104 (11)0.0004 (11)
O810.0417 (14)0.0401 (14)0.0318 (13)0.0126 (11)0.0095 (11)0.0035 (11)
O820.0395 (14)0.0398 (14)0.0278 (12)0.0026 (11)0.0046 (11)0.0000 (11)
O830.0407 (14)0.0306 (13)0.0296 (12)0.0014 (10)0.0087 (11)0.0033 (10)
C100.0347 (18)0.0317 (18)0.0272 (17)0.0005 (15)0.0044 (14)0.0003 (14)
C150.0322 (18)0.0270 (17)0.0271 (16)0.0029 (14)0.0054 (14)0.0039 (13)
C160.030 (3)0.040 (3)0.034 (3)0.0073 (19)0.0005 (18)0.005 (2)
C170.034 (3)0.123 (6)0.063 (4)0.018 (3)0.001 (3)0.027 (4)
C180.074 (4)0.135 (7)0.034 (3)0.041 (5)0.013 (3)0.020 (4)
C190.080 (5)0.063 (4)0.105 (6)0.003 (4)0.020 (4)0.045 (4)
C200.0344 (18)0.043 (2)0.0277 (17)0.0071 (16)0.0095 (15)0.0026 (16)
C210.063 (3)0.053 (2)0.033 (2)0.014 (2)0.0219 (19)0.0097 (18)
C220.154 (6)0.067 (3)0.060 (3)0.047 (4)0.064 (4)0.036 (3)
C230.059 (3)0.131 (5)0.027 (2)0.002 (3)0.005 (2)0.010 (3)
C240.065 (3)0.063 (3)0.050 (2)0.003 (2)0.035 (2)0.002 (2)
C250.0290 (18)0.040 (2)0.0299 (17)0.0032 (15)0.0070 (14)0.0091 (15)
C260.0304 (19)0.052 (2)0.044 (2)0.0073 (17)0.0015 (16)0.0071 (19)
C270.038 (2)0.071 (3)0.100 (4)0.013 (2)0.020 (3)0.009 (3)
C280.075 (4)0.111 (5)0.053 (3)0.031 (3)0.027 (3)0.036 (3)
C290.048 (3)0.079 (4)0.069 (3)0.014 (2)0.003 (2)0.027 (3)
C300.047 (2)0.043 (2)0.0317 (18)0.0076 (17)0.0162 (17)0.0004 (16)
C310.053 (2)0.061 (3)0.041 (2)0.015 (2)0.0265 (19)0.0061 (19)
C320.070 (3)0.055 (3)0.047 (2)0.016 (2)0.035 (2)0.009 (2)
C330.058 (3)0.167 (7)0.091 (4)0.028 (4)0.043 (3)0.048 (5)
C340.104 (5)0.131 (6)0.086 (4)0.079 (4)0.069 (4)0.054 (4)
C350.049 (2)0.041 (2)0.0338 (19)0.0048 (18)0.0057 (17)0.0075 (17)
C370.068 (4)0.102 (6)0.050 (4)0.011 (4)0.008 (3)0.042 (4)
C380.139 (9)0.056 (5)0.089 (6)0.043 (5)0.029 (6)0.003 (4)
C390.039 (4)0.100 (6)0.062 (4)0.007 (3)0.002 (3)0.048 (4)
C400.037 (2)0.034 (2)0.044 (2)0.0042 (16)0.0059 (17)0.0059 (17)
C410.054 (3)0.031 (2)0.082 (4)0.008 (2)0.031 (3)0.003 (2)
C420.129 (6)0.068 (4)0.098 (5)0.011 (4)0.060 (5)0.023 (4)
C430.161 (8)0.027 (3)0.182 (9)0.021 (4)0.120 (7)0.009 (4)
C440.062 (4)0.064 (4)0.166 (8)0.036 (3)0.025 (4)0.008 (4)
C450.0318 (18)0.0327 (19)0.0329 (18)0.0004 (15)0.0043 (15)0.0007 (15)
C460.041 (2)0.067 (3)0.045 (2)0.017 (2)0.0075 (19)0.017 (2)
C470.035 (3)0.160 (8)0.110 (6)0.001 (4)0.008 (3)0.032 (5)
C480.116 (6)0.071 (4)0.068 (4)0.037 (4)0.031 (4)0.004 (3)
C490.064 (4)0.089 (5)0.065 (4)0.020 (3)0.031 (3)0.035 (3)
C500.036 (2)0.035 (2)0.052 (2)0.0033 (16)0.0061 (18)0.0118 (18)
C510.060 (3)0.046 (3)0.071 (3)0.005 (2)0.013 (2)0.026 (2)
C550.0316 (19)0.0237 (18)0.063 (3)0.0015 (14)0.0110 (18)0.0009 (17)
C560.051 (3)0.068 (3)0.100 (4)0.022 (2)0.021 (3)0.049 (3)
C580.045 (3)0.098 (5)0.104 (5)0.001 (3)0.008 (3)0.005 (4)
C590.093 (5)0.067 (4)0.243 (11)0.050 (4)0.006 (6)0.026 (5)
C600.0335 (19)0.050 (2)0.0335 (19)0.0018 (17)0.0087 (15)0.0110 (17)
C610.043 (2)0.068 (3)0.046 (2)0.010 (2)0.0150 (19)0.018 (2)
C620.046 (3)0.095 (4)0.073 (3)0.025 (3)0.023 (2)0.000 (3)
C630.078 (4)0.070 (3)0.083 (4)0.014 (3)0.033 (3)0.032 (3)
C640.067 (3)0.105 (4)0.049 (3)0.008 (3)0.033 (2)0.013 (3)
C650.0332 (19)0.042 (2)0.0322 (18)0.0003 (16)0.0094 (15)0.0093 (16)
C660.046 (2)0.059 (3)0.052 (3)0.004 (2)0.002 (2)0.006 (2)
C670.050 (3)0.118 (6)0.168 (8)0.011 (3)0.041 (4)0.065 (5)
C680.232 (11)0.305 (14)0.029 (3)0.173 (11)0.013 (5)0.024 (5)
C690.083 (5)0.065 (4)0.187 (8)0.002 (3)0.006 (5)0.049 (5)
C700.036 (2)0.067 (3)0.0316 (19)0.0151 (19)0.0102 (16)0.0033 (19)
C710.075 (3)0.120 (5)0.044 (3)0.035 (3)0.030 (2)0.003 (3)
C750.0288 (17)0.045 (2)0.0306 (17)0.0020 (15)0.0127 (14)0.0015 (16)
C760.036 (2)0.050 (2)0.047 (2)0.0027 (18)0.0021 (17)0.0007 (19)
C770.100 (4)0.097 (5)0.042 (3)0.027 (4)0.019 (3)0.007 (3)
C780.042 (2)0.058 (3)0.074 (3)0.006 (2)0.001 (2)0.007 (2)
C790.030 (2)0.070 (4)0.142 (6)0.002 (2)0.014 (3)0.020 (4)
C800.0353 (18)0.0292 (18)0.0362 (19)0.0043 (15)0.0080 (15)0.0019 (15)
C810.044 (2)0.042 (2)0.051 (2)0.0178 (18)0.0115 (19)0.0031 (18)
C820.048 (3)0.116 (5)0.071 (4)0.031 (3)0.006 (3)0.000 (3)
C830.071 (4)0.101 (5)0.091 (4)0.046 (3)0.044 (3)0.022 (3)
C840.091 (4)0.039 (3)0.161 (7)0.026 (3)0.044 (4)0.009 (3)
C850.0358 (18)0.0309 (18)0.0325 (18)0.0043 (15)0.0096 (15)0.0044 (15)
C860.057 (3)0.042 (3)0.036 (3)0.009 (2)0.001 (2)0.012 (2)
C870.086 (5)0.114 (6)0.037 (3)0.051 (5)0.006 (3)0.011 (4)
C880.202 (13)0.047 (5)0.178 (12)0.031 (6)0.112 (10)0.051 (6)
C890.104 (7)0.186 (12)0.082 (6)0.101 (8)0.020 (5)0.027 (6)
C86A0.057 (3)0.042 (3)0.036 (3)0.009 (2)0.001 (2)0.012 (2)
Geometric parameters (Å, º) top
Cr1—F81.9437 (19)C11A—C12A1.524 (3)
Cr1—F11.9534 (19)C11A—C14A1.524 (3)
Cr1—O811.958 (3)C11A—C13A1.528 (3)
Cr1—O101.974 (2)C15—C16A1.497 (16)
Cr1—O831.976 (2)C15—C161.524 (5)
Cr1—O111.977 (2)C16—C191.521 (3)
Cr2—F11.9144 (19)C16—C181.523 (3)
Cr2—F21.931 (2)C16—C171.524 (3)
Cr2—O121.939 (2)C16A—C18A1.525 (3)
Cr2—O201.955 (2)C16A—C19A1.525 (3)
Cr2—O221.960 (2)C16A—C17A1.525 (3)
Cr2—O131.966 (2)C20—C211.522 (5)
Cr3—F21.9294 (19)C21—C231.522 (3)
Cr3—F31.9312 (19)C21—C221.523 (3)
Cr3—O211.957 (2)C21—C241.524 (3)
Cr3—O301.958 (3)C25—C261.526 (5)
Cr3—O321.959 (3)C26—C291.520 (3)
Cr3—O231.967 (3)C26—C281.521 (3)
Cr4—F41.925 (2)C26—C271.527 (3)
Cr4—F31.929 (2)C30—C311.517 (5)
Cr4—O401.948 (2)C31—C341.520 (3)
Cr4—O421.953 (3)C31—C321.521 (3)
Cr4—O311.955 (3)C31—C331.522 (3)
Cr4—O331.969 (2)C35—C361.502 (6)
Cr5—F51.943 (2)C35—C36A1.648 (15)
Cr5—F41.959 (2)C36—C391.523 (3)
Cr5—O431.965 (3)C36—C381.523 (3)
Cr5—O501.967 (3)C36—C371.526 (3)
Cr5—O521.969 (3)C36A—C38A1.524 (3)
Cr5—O412.000 (2)C36A—C37A1.524 (3)
Cr6—O531.953 (3)C36A—C39A1.525 (3)
Cr6—F51.958 (2)C40—C411.520 (5)
Cr6—F61.9660 (19)C41—C431.517 (3)
Cr6—O601.978 (3)C41—C441.519 (3)
Cr6—O621.978 (3)C41—C42A1.525 (3)
Cr6—O511.984 (3)C41—C44A1.525 (3)
Cr7—F61.938 (2)C41—C43A1.526 (3)
Cr7—O611.954 (3)C41—C421.530 (3)
Cr7—F71.956 (2)C45—C461.510 (5)
Cr7—O721.968 (3)C46—C481.520 (3)
Cr7—O631.978 (3)C46—C491.524 (3)
Cr7—O701.983 (3)C46—C47A1.524 (3)
Cr8—F71.934 (2)C46—C49A1.524 (3)
Cr8—F81.9426 (19)C46—C48A1.525 (3)
Cr8—O731.944 (3)C46—C471.525 (3)
Cr8—O711.965 (2)C50—C511.520 (5)
Cr8—O801.966 (2)C51—C54A1.519 (2)
Cr8—O821.967 (3)C51—C54B1.521 (2)
F1—N12.981 (12)C51—C53A1.521 (2)
F1—N1B3.730 (13)C51—C531.523 (2)
F1—N1A3.846 (14)C51—C52B1.524 (2)
F2—N13.404 (11)C51—C52C1.524 (2)
F2—N1A3.639 (16)C51—C541.524 (2)
F2—N1B3.892 (12)C51—C52A1.524 (2)
F3—N1A3.178 (19)C51—C54C1.527 (2)
F3—N1B3.660 (14)C51—C521.528 (2)
F3—N13.698 (10)C51—C53B1.528 (2)
F4—N1A2.809 (18)C55—C561.530 (5)
F4—N1B3.295 (15)C56—C571.517 (3)
F4—N13.812 (11)C56—C591.524 (3)
F5—N1A2.795 (14)C56—C581.531 (3)
F5—N1B2.917 (14)C60—C611.517 (5)
F5—N13.697 (12)C61—C631.521 (3)
F6—N1B2.777 (12)C61—C641.523 (3)
F6—N1A3.089 (17)C61—C621.525 (3)
F6—N13.314 (12)C65—C661.507 (5)
F7—N12.946 (10)C66—C681.514 (3)
F7—N1B2.980 (15)C66—C671.521 (3)
F7—N1A3.512 (19)C66—C691.524 (3)
F8—N12.808 (11)C70—C711.514 (5)
F8—N1B3.434 (15)C71—C72A1.507 (3)
O10—C151.261 (4)C71—C731.516 (3)
O11—C101.262 (4)C71—C741.520 (3)
O12—C101.259 (4)C71—C73A1.530 (3)
O13—C151.263 (4)C71—C74A1.543 (3)
O20—C201.251 (4)C71—C721.546 (3)
O21—C201.261 (4)C75—C761.523 (5)
O22—C251.256 (4)C76—C781.520 (3)
O23—C251.261 (4)C76—C771.522 (3)
O30—C301.266 (4)C76—C791.523 (3)
O31—C301.258 (4)C80—C811.514 (5)
O32—C351.253 (5)C81—C841.520 (3)
O33—C351.266 (5)C81—C831.521 (3)
O40—C451.267 (4)C81—C821.523 (3)
O41—C451.257 (4)C85—C861.499 (7)
O42—C401.258 (5)C85—C86A1.66 (4)
O43—C401.261 (5)C86—C871.525 (3)
O50—C551.273 (5)C86—C881.525 (3)
O51—C551.247 (5)C86—C891.534 (3)
O52—C501.270 (5)C86A—C88A1.33 (5)
O53—C501.247 (5)C86A—C87A1.52 (4)
O60—C601.261 (5)C86A—C89A1.58 (4)
O61—C601.260 (5)C4—C31.465 (8)
O62—C651.253 (5)C3—N11.438 (7)
O63—C651.268 (4)N1—C11.438 (7)
O70—C751.257 (4)C1—C21.465 (8)
O71—C751.261 (4)C4A—C3A1.465 (8)
O72—C701.267 (5)C3A—N1A1.438 (7)
O73—C701.259 (5)N1A—C1A1.438 (7)
O80—C801.262 (4)C1A—C2A1.465 (8)
O81—C801.262 (4)C4B—C3B1.465 (8)
O82—C851.260 (4)C3B—N1B1.438 (7)
O83—C851.260 (4)N1B—C1B1.438 (7)
C10—C111.515 (7)C1B—C2B1.465 (8)
C10—C11A1.540 (11)O99—O99i1.436 (11)
C11—C131.519 (3)O99—C991.460 (13)
C11—C141.525 (3)C99—O981.100 (17)
C11—C121.525 (3)C99—C981.370 (19)
F8—Cr1—F186.34 (8)C40—C41—C44A109 (3)
F8—Cr1—O8190.41 (10)C42A—C41—C44A109.6 (3)
F1—Cr1—O81176.50 (10)C40—C41—C43A98 (3)
F8—Cr1—O1090.70 (9)C42A—C41—C43A109.5 (3)
F1—Cr1—O1089.39 (9)C44A—C41—C43A109.5 (3)
O81—Cr1—O1089.38 (10)C43—C41—C42109.7 (2)
F8—Cr1—O8391.93 (9)C44—C41—C42109.3 (2)
F1—Cr1—O8389.08 (9)C40—C41—C42107.9 (3)
O81—Cr1—O8392.31 (11)O41—C45—O40125.3 (3)
O10—Cr1—O83176.86 (10)O41—C45—C46118.8 (3)
F8—Cr1—O11178.98 (10)O40—C45—C46115.8 (3)
F1—Cr1—O1193.28 (9)C45—C46—C48107.6 (3)
O81—Cr1—O1190.00 (10)C45—C46—C49111.5 (3)
O10—Cr1—O1190.24 (10)C48—C46—C49110.0 (2)
O83—Cr1—O1187.11 (10)C45—C46—C47A113.9 (18)
F1—Cr2—F289.33 (8)C45—C46—C49A109.5 (18)
F1—Cr2—O1291.47 (10)C47A—C46—C49A109.6 (3)
F2—Cr2—O12178.80 (10)C45—C46—C48A104.5 (18)
F1—Cr2—O20178.40 (10)C47A—C46—C48A109.6 (3)
F2—Cr2—O2092.22 (9)C49A—C46—C48A109.6 (3)
O12—Cr2—O2086.98 (10)C45—C46—C47108.3 (3)
F1—Cr2—O2288.45 (9)C48—C46—C47109.8 (2)
F2—Cr2—O2289.98 (9)C49—C46—C47109.6 (2)
O12—Cr2—O2289.15 (10)O53—C50—O52126.0 (4)
O20—Cr2—O2291.93 (10)O53—C50—C51117.2 (4)
F1—Cr2—O1392.10 (9)O52—C50—C51116.8 (4)
F2—Cr2—O1389.30 (9)C54A—C51—C50106.9 (5)
O12—Cr2—O1391.56 (10)C50—C51—C54B107.3 (5)
O20—Cr2—O1387.54 (10)C54A—C51—C53A110.2 (2)
O22—Cr2—O13179.09 (11)C50—C51—C53A111.0 (5)
F2—Cr3—F387.62 (8)C50—C51—C53108.7 (5)
F2—Cr3—O2190.79 (10)C50—C51—C52B109.0 (5)
F3—Cr3—O21178.39 (10)C54B—C51—C52B110.1 (2)
F2—Cr3—O30178.45 (11)C50—C51—C52C108.6 (4)
F3—Cr3—O3093.23 (10)C50—C51—C54108.6 (5)
O21—Cr3—O3088.37 (11)C53—C51—C54109.9 (2)
F2—Cr3—O3289.16 (10)C54A—C51—C52A110.2 (2)
F3—Cr3—O3289.79 (10)C50—C51—C52A108.7 (5)
O21—Cr3—O3289.96 (11)C53A—C51—C52A109.7 (2)
O30—Cr3—O3292.14 (12)C50—C51—C54C111.5 (5)
F2—Cr3—O2391.73 (9)C52C—C51—C54C109.3 (2)
F3—Cr3—O2388.08 (9)C50—C51—C52110.9 (5)
O21—Cr3—O2392.20 (11)C53—C51—C52109.5 (2)
O30—Cr3—O2387.00 (11)C54—C51—C52109.3 (2)
O32—Cr3—O23177.66 (11)C50—C51—C53B111.6 (6)
F4—Cr4—F389.02 (9)C54B—C51—C53B109.6 (2)
F4—Cr4—O4090.68 (10)C52B—C51—C53B109.2 (2)
F3—Cr4—O4089.76 (10)O51—C55—O50126.2 (3)
F4—Cr4—O4293.27 (10)O51—C55—C56115.3 (3)
F3—Cr4—O42177.71 (10)O50—C55—C56118.5 (4)
O40—Cr4—O4290.34 (11)C57—C56—C59110.3 (3)
F4—Cr4—O31178.68 (11)C57—C56—C55111.9 (5)
F3—Cr4—O3190.73 (10)C59—C56—C55108.2 (4)
O40—Cr4—O3188.02 (11)C57—C56—C58109.5 (3)
O42—Cr4—O3186.98 (11)C59—C56—C58108.9 (3)
F4—Cr4—O3389.11 (10)C55—C56—C58108.1 (3)
F3—Cr4—O3390.99 (10)O61—C60—O60125.3 (3)
O40—Cr4—O33179.21 (11)O61—C60—C61116.1 (3)
O42—Cr4—O3388.92 (11)O60—C60—C61118.6 (3)
O31—Cr4—O3392.20 (12)C60—C61—C63110.8 (3)
F5—Cr5—F486.93 (8)C60—C61—C64108.2 (3)
F5—Cr5—O43178.10 (10)C63—C61—C64110.2 (2)
F4—Cr5—O4391.34 (10)C60—C61—C62107.8 (3)
F5—Cr5—O5090.88 (10)C63—C61—C62110.0 (2)
F4—Cr5—O5088.07 (10)C64—C61—C62109.8 (2)
O43—Cr5—O5089.82 (11)O62—C65—O63125.1 (3)
F5—Cr5—O5293.06 (10)O62—C65—C66118.4 (3)
F4—Cr5—O52178.68 (11)O63—C65—C66116.5 (3)
O43—Cr5—O5288.66 (12)C65—C66—C68106.4 (3)
O50—Cr5—O5293.26 (12)C65—C66—C67110.3 (3)
F5—Cr5—O4190.42 (10)C68—C66—C67110.7 (3)
F4—Cr5—O4191.62 (9)C65—C66—C69109.6 (3)
O43—Cr5—O4188.87 (11)C68—C66—C69110.2 (3)
O50—Cr5—O41178.65 (12)C67—C66—C69109.6 (2)
O52—Cr5—O4187.06 (11)O73—C70—O72125.8 (4)
O53—Cr6—F591.03 (11)O73—C70—C71115.4 (4)
O53—Cr6—F6178.14 (11)O72—C70—C71118.8 (4)
F5—Cr6—F687.45 (8)C72A—C71—C70117.8 (5)
O53—Cr6—O6089.10 (12)C70—C71—C73116.9 (6)
F5—Cr6—O60177.85 (11)C70—C71—C74111.9 (5)
F6—Cr6—O6092.46 (10)C73—C71—C74110.9 (3)
O53—Cr6—O6288.94 (11)C72A—C71—C73A110.5 (3)
F5—Cr6—O6289.82 (10)C70—C71—C73A109.0 (5)
F6—Cr6—O6289.99 (10)C72A—C71—C74A109.5 (3)
O60—Cr6—O6292.33 (11)C70—C71—C74A101.7 (5)
O53—Cr6—O5193.24 (12)C73A—C71—C74A107.7 (3)
F5—Cr6—O5191.37 (10)C70—C71—C7299.5 (6)
F6—Cr6—O5187.87 (10)C73—C71—C72108.6 (3)
O60—Cr6—O5186.48 (11)C74—C71—C72108.1 (3)
O62—Cr6—O51177.50 (11)O70—C75—O71125.9 (3)
F6—Cr7—O6191.43 (11)O70—C75—C76118.5 (3)
F6—Cr7—F786.05 (8)O71—C75—C76115.5 (3)
O61—Cr7—F7176.73 (11)C78—C76—C77110.1 (2)
F6—Cr7—O72178.64 (11)C78—C76—C75111.5 (3)
O61—Cr7—O7289.47 (12)C77—C76—C75108.1 (3)
F7—Cr7—O7293.08 (10)C78—C76—C79110.0 (2)
F6—Cr7—O6392.27 (10)C77—C76—C79110.0 (2)
O61—Cr7—O6393.35 (11)C75—C76—C79106.9 (3)
F7—Cr7—O6388.86 (10)O80—C80—O81125.5 (3)
O72—Cr7—O6386.66 (11)O80—C80—C81117.4 (3)
F6—Cr7—O7089.41 (10)O81—C80—C81117.1 (3)
O61—Cr7—O7088.13 (11)C80—C81—C84105.7 (3)
F7—Cr7—O7089.74 (9)C80—C81—C83111.0 (3)
O72—Cr7—O7091.63 (11)C84—C81—C83110.4 (2)
O63—Cr7—O70177.74 (11)C80—C81—C82109.6 (3)
F7—Cr8—F888.38 (8)C84—C81—C82110.1 (2)
F7—Cr8—O7391.05 (10)C83—C81—C82109.9 (2)
F8—Cr8—O73179.00 (10)O82—C85—O83125.5 (3)
F7—Cr8—O7192.05 (9)O82—C85—C86118.7 (3)
F8—Cr8—O7188.52 (9)O83—C85—C86115.8 (4)
O73—Cr8—O7192.32 (11)O82—C85—C86A114.9 (12)
F7—Cr8—O80178.39 (10)O83—C85—C86A119.3 (12)
F8—Cr8—O8092.31 (9)C85—C86—C87113.0 (4)
O73—Cr8—O8088.29 (11)C85—C86—C88107.8 (4)
O71—Cr8—O8086.51 (11)C87—C86—C88109.7 (3)
F7—Cr8—O8289.90 (9)C85—C86—C89108.9 (4)
F8—Cr8—O8290.35 (9)C87—C86—C89108.6 (3)
O73—Cr8—O8288.84 (11)C88—C86—C89108.8 (3)
O71—Cr8—O82177.71 (11)C88A—C86A—C87A122 (3)
O80—Cr8—O8291.55 (11)C88A—C86A—C89A118 (3)
Cr2—F1—Cr1122.52 (9)C87A—C86A—C89A107 (3)
Cr2—F1—N1118.8 (2)C88A—C86A—C8597 (2)
Cr1—F1—N1105.7 (2)C87A—C86A—C85106 (3)
Cr3—F2—Cr2122.96 (10)C89A—C86A—C85105 (2)
Cr3—F2—N1120.0 (2)N1—C3—C4117.0 (12)
Cr2—F2—N1102.0 (2)C3—N1—C1123.4 (11)
Cr4—F3—Cr3123.55 (10)C3—N1—F8127.8 (8)
Cr4—F3—N1116.3 (2)C1—N1—F8108.7 (8)
Cr3—F3—N1108.2 (2)C3—N1—F798.5 (9)
Cr4—F4—Cr5122.22 (10)C1—N1—F7117.9 (9)
Cr4—F4—N1111.92 (18)F8—N1—F755.96 (19)
Cr5—F4—N1112.46 (19)C3—N1—F197.1 (9)
Cr5—F5—Cr6121.61 (10)C1—N1—F1113.9 (10)
Cr5—F5—N1117.48 (17)F8—N1—F154.8 (2)
Cr6—F5—N1105.80 (17)F7—N1—F1102.1 (3)
Cr7—F6—Cr6121.41 (10)C3—N1—F693.9 (10)
Cr7—F6—N1104.2 (2)C1—N1—F681.0 (10)
Cr6—F6—N1120.39 (19)F8—N1—F697.8 (3)
Cr8—F7—Cr7121.74 (10)F7—N1—F649.80 (18)
Cr8—F7—N1104.8 (2)F1—N1—F6151.2 (4)
Cr7—F7—N1117.9 (2)C3—N1—F291.1 (10)
Cr8—F8—Cr1122.12 (10)C1—N1—F277.4 (9)
Cr8—F8—N1109.7 (2)F8—N1—F297.0 (3)
Cr1—F8—N1112.6 (2)F7—N1—F2151.2 (4)
C15—O10—Cr1128.7 (2)F1—N1—F249.55 (18)
C10—O11—Cr1133.5 (2)F6—N1—F2156.8 (3)
C10—O12—Cr2129.6 (2)C3—N1—F561.3 (9)
C15—O13—Cr2135.1 (2)C1—N1—F577.8 (9)
C20—O20—Cr2135.0 (2)F8—N1—F5142.0 (4)
C20—O21—Cr3129.3 (2)F7—N1—F587.4 (3)
C25—O22—Cr2130.1 (2)F1—N1—F5157.7 (3)
C25—O23—Cr3134.0 (2)F6—N1—F545.10 (16)
C30—O30—Cr3133.9 (2)F2—N1—F5120.7 (3)
C30—O31—Cr4131.8 (2)C3—N1—F360.1 (8)
C35—O32—Cr3130.2 (2)C1—N1—F375.1 (7)
C35—O33—Cr4134.6 (2)F8—N1—F3140.1 (4)
C45—O40—Cr4126.8 (2)F7—N1—F3158.0 (3)
C45—O41—Cr5135.4 (2)F1—N1—F386.8 (3)
C40—O42—Cr4135.8 (2)F6—N1—F3121.7 (3)
C40—O43—Cr5128.1 (2)F2—N1—F343.96 (13)
C55—O50—Cr5128.9 (3)F5—N1—F377.8 (2)
C55—O51—Cr6135.3 (2)C3—N1—F468.2 (7)
C50—O52—Cr5133.7 (3)C1—N1—F455.3 (7)
C50—O53—Cr6130.7 (3)F8—N1—F4164.0 (3)
C60—O60—Cr6133.4 (2)F7—N1—F4128.5 (4)
C60—O61—Cr7130.4 (2)F1—N1—F4128.2 (3)
C65—O62—Cr6130.0 (2)F6—N1—F480.7 (3)
C65—O63—Cr7135.4 (2)F2—N1—F480.2 (2)
C75—O70—Cr7128.2 (2)F5—N1—F441.85 (13)
C75—O71—Cr8135.1 (2)F3—N1—F442.14 (12)
C70—O72—Cr7133.1 (3)N1—C1—C2119.0 (13)
C70—O73—Cr8129.8 (3)N1A—C3A—C4A117.2 (18)
C80—O80—Cr8133.7 (2)C1A—N1A—C3A119.9 (15)
C80—O81—Cr1129.1 (2)C1A—N1A—F5132.2 (11)
C85—O82—Cr8128.2 (2)C3A—N1A—F5105.4 (12)
C85—O83—Cr1135.5 (2)C1A—N1A—F4104.6 (15)
O12—C10—O11125.7 (3)C3A—N1A—F4122.4 (17)
O12—C10—C11115.2 (3)F5—N1A—F457.2 (3)
O11—C10—C11118.8 (3)C1A—N1A—F696.4 (16)
O12—C10—C11A117.8 (5)C3A—N1A—F6105.8 (18)
O11—C10—C11A116.1 (5)F5—N1A—F654.6 (3)
C10—C11—C13109.1 (4)F4—N1A—F6103.3 (4)
C10—C11—C14111.4 (4)C1A—N1A—F396.2 (17)
C13—C11—C14110.2 (3)C3A—N1A—F385.6 (18)
C10—C11—C12106.9 (4)F5—N1A—F3101.9 (5)
C13—C11—C12109.9 (3)F4—N1A—F353.2 (3)
C14—C11—C12109.3 (3)F6—N1A—F3155.6 (5)
C12A—C11A—C14A109.8 (3)C1A—N1A—F788.1 (17)
C12A—C11A—C13A109.3 (3)C3A—N1A—F770.5 (18)
C14A—C11A—C13A109.4 (3)F5—N1A—F793.6 (5)
C12A—C11A—C10110.4 (8)F4—N1A—F7149.4 (5)
C14A—C11A—C10109.9 (8)F6—N1A—F746.9 (3)
C13A—C11A—C10108.0 (8)F3—N1A—F7154.4 (5)
O10—C15—O13125.6 (3)C1A—N1A—F261.1 (14)
O10—C15—C16A119.4 (7)C3A—N1A—F281.0 (14)
O13—C15—C16A114.5 (7)F5—N1A—F2147.0 (7)
O10—C15—C16117.4 (3)F4—N1A—F291.6 (5)
O13—C15—C16117.0 (3)F6—N1A—F2155.9 (5)
C19—C16—C18109.9 (3)F3—N1A—F245.5 (2)
C19—C16—C17109.9 (3)F7—N1A—F2118.7 (4)
C18—C16—C17109.7 (2)C1A—N1A—F164.8 (9)
C19—C16—C15107.7 (3)C3A—N1A—F156.1 (9)
C18—C16—C15108.0 (3)F5—N1A—F1161.1 (5)
C17—C16—C15111.6 (3)F4—N1A—F1133.2 (6)
C15—C16A—C18A112.9 (12)F6—N1A—F1122.7 (5)
C15—C16A—C19A105.5 (14)F3—N1A—F181.6 (3)
C18A—C16A—C19A109.5 (3)F7—N1A—F177.4 (3)
C15—C16A—C17A109.8 (13)F2—N1A—F142.22 (16)
C18A—C16A—C17A109.5 (3)N1A—C1A—C2A114.7 (16)
C19A—C16A—C17A109.5 (3)N1B—C3B—C4B116.3 (14)
O20—C20—O21125.7 (3)C3B—N1B—C1B121.3 (13)
O20—C20—C21117.7 (3)C3B—N1B—F6128.8 (9)
O21—C20—C21116.6 (3)C1B—N1B—F6109.3 (10)
C23—C21—C20107.2 (3)C3B—N1B—F5102.1 (11)
C23—C21—C22110.1 (2)C1B—N1B—F5117.5 (12)
C20—C21—C22111.0 (3)F6—N1B—F556.8 (2)
C23—C21—C24109.9 (2)C3B—N1B—F794.9 (12)
C20—C21—C24108.8 (3)C1B—N1B—F7114.2 (13)
C22—C21—C24109.8 (2)F6—N1B—F754.8 (3)
O22—C25—O23125.4 (3)F5—N1B—F7103.2 (4)
O22—C25—C26118.0 (3)C3B—N1B—F498.1 (13)
O23—C25—C26116.6 (3)C1B—N1B—F478.7 (12)
C29—C26—C28110.7 (2)F6—N1B—F499.0 (4)
C29—C26—C25110.8 (3)F5—N1B—F450.8 (2)
C28—C26—C25106.5 (3)F7—N1B—F4152.9 (4)
C29—C26—C27109.6 (2)C3B—N1B—F889.2 (12)
C28—C26—C27109.6 (2)C1B—N1B—F876.2 (12)
C25—C26—C27109.6 (3)F6—N1B—F895.7 (4)
O31—C30—O30125.2 (3)F5—N1B—F8151.5 (5)
O31—C30—C31117.1 (3)F7—N1B—F849.2 (2)
O30—C30—C31117.7 (3)F4—N1B—F8154.0 (4)
C30—C31—C34110.1 (3)C3B—N1B—F364.9 (11)
C30—C31—C32109.8 (3)C1B—N1B—F373.8 (11)
C34—C31—C32110.3 (2)F6—N1B—F3143.9 (5)
C30—C31—C33106.5 (3)F5—N1B—F389.1 (4)
C34—C31—C33110.1 (2)F7—N1B—F3158.5 (4)
C32—C31—C33110.0 (2)F4—N1B—F345.34 (19)
O32—C35—O33126.1 (4)F8—N1B—F3119.3 (3)
O32—C35—C36116.5 (3)C3B—N1B—F159.6 (9)
O33—C35—C36117.1 (4)C1B—N1B—F172.4 (9)
O32—C35—C36A117.6 (6)F6—N1B—F1138.7 (5)
O33—C35—C36A114.3 (6)F5—N1B—F1160.6 (4)
C35—C36—C39108.0 (4)F7—N1B—F186.0 (3)
C35—C36—C38110.8 (4)F4—N1B—F1121.1 (4)
C39—C36—C38110.0 (3)F8—N1B—F143.45 (17)
C35—C36—C37108.9 (4)F3—N1B—F177.3 (2)
C39—C36—C37109.7 (3)C3B—N1B—F269.5 (8)
C38—C36—C37109.5 (3)C1B—N1B—F252.0 (8)
C38A—C36A—C37A109.7 (3)F6—N1B—F2161.2 (3)
C38A—C36A—C39A109.6 (3)F5—N1B—F2129.6 (5)
C37A—C36A—C39A109.6 (3)F7—N1B—F2126.6 (4)
C38A—C36A—C35113.3 (13)F4—N1B—F280.4 (3)
C37A—C36A—C3597.8 (12)F8—N1B—F278.9 (3)
C39A—C36A—C35116.1 (15)F3—N1B—F241.31 (14)
O42—C40—O43125.9 (3)F1—N1B—F241.47 (13)
O42—C40—C41115.0 (3)N1B—C1B—C2B116.0 (15)
O43—C40—C41119.2 (3)O99i—O99—C99111.2 (9)
C43—C41—C44110.7 (3)O98—C99—C98141.4 (19)
C43—C41—C40110.7 (3)O98—C99—O99111.2 (15)
C44—C41—C40108.5 (3)C98—C99—O99104.5 (13)
C40—C41—C42A120 (3)
Symmetry code: (i) x, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1B···F10.992.012.981 (12)166
N1—H1B···F20.992.863.404 (11)115
N1—H1A···F70.991.992.946 (10)163
N1—H1B···F80.992.302.808 (11)111
N1A—H1A2···F40.991.902.809 (18)152
N1A—H1A1···F50.992.132.795 (14)123
N1A—H1A1···F60.992.153.089 (17)158
N1B—H1B1···F40.992.633.295 (15)125
N1B—H1B1···F50.991.952.917 (14)164
N1B—H1B2···F60.992.212.777 (12)115
N1B—H1B2···F70.992.022.980 (15)162
(cr7ni) top
Crystal data top
C85.46H157.49Cr7.07F8NNi0.93O33.50Z = 4
Mr = 2310.86F(000) = 4852
Monoclinic, P21/cDx = 1.290 Mg m3
a = 24.8611 (16) ÅMo Kα radiation, λ = 0.71073 Å
b = 16.5028 (12) ŵ = 0.85 mm1
c = 30.850 (2) ÅT = 273 K
β = 110.092 (3)°0.33 × 0.31 × 0.17 mm
V = 11886.9 (14) Å3
Data collection top
Bruker APEX2
diffractometer
θmax = 26.4°, θmin = 3.5°
24275 independent reflectionsh = ??
18094 reflections with I > 2σ(I)k = ??
Rint = 0.071l = ??
Refinement top
Refinement on F2207 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.059H-atom parameters constrained
wR(F2) = 0.159 w = 1/[σ2(Fo2) + (0.0495P)2 + 48.5821P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
24275 reflectionsΔρmax = 1.67 e Å3
1294 parametersΔρmin = 1.08 e Å3
Crystal data top
C85.46H157.49Cr7.07F8NNi0.93O33.50V = 11886.9 (14) Å3
Mr = 2310.86Z = 4
Monoclinic, P21/cMo Kα radiation
a = 24.8611 (16) ŵ = 0.85 mm1
b = 16.5028 (12) ÅT = 273 K
c = 30.850 (2) Å0.33 × 0.31 × 0.17 mm
β = 110.092 (3)°
Data collection top
Bruker APEX2
diffractometer
18094 reflections with I > 2σ(I)
24275 independent reflectionsRint = 0.071
Refinement top
R[F2 > 2σ(F2)] = 0.059207 restraints
wR(F2) = 0.159H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0495P)2 + 48.5821P]
where P = (Fo2 + 2Fc2)/3
24275 reflectionsΔρmax = 1.67 e Å3
1294 parametersΔρmin = 1.08 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cr10.17270 (3)0.29321 (4)0.80749 (2)0.0253 (2)0.796 (12)
Ni10.17270 (3)0.29321 (4)0.80749 (2)0.0253 (2)0.204 (12)
Cr20.27300 (3)0.34677 (4)0.76172 (2)0.0235 (2)0.904 (12)
Ni20.27300 (3)0.34677 (4)0.76172 (2)0.0235 (2)0.096 (12)
Cr30.34247 (3)0.52086 (4)0.75696 (2)0.02485 (14)
Cr40.37919 (3)0.68303 (4)0.82846 (2)0.02411 (14)
Cr50.32592 (3)0.77099 (4)0.90414 (2)0.0277 (2)0.777 (13)
Ni50.32592 (3)0.77099 (4)0.90414 (2)0.0277 (2)0.223 (13)
Cr60.25290 (3)0.69586 (4)0.96962 (2)0.0275 (2)0.741 (12)
Ni60.25290 (3)0.69586 (4)0.96962 (2)0.0275 (2)0.259 (12)
Cr70.16088 (3)0.53942 (4)0.95714 (2)0.02604 (15)
Cr80.14729 (3)0.35889 (4)0.90261 (2)0.0267 (2)0.850 (12)
Ni80.14729 (3)0.35889 (4)0.90261 (2)0.0267 (2)0.150 (12)
F10.24342 (9)0.34752 (14)0.81132 (7)0.0270 (5)
F20.28018 (9)0.46289 (13)0.76625 (8)0.0277 (5)
F30.35467 (9)0.57231 (13)0.81558 (7)0.0271 (5)
F40.31794 (9)0.69983 (14)0.85200 (8)0.0297 (5)
F50.30091 (9)0.68059 (14)0.93217 (8)0.0286 (5)
F60.20142 (9)0.61436 (14)0.93135 (7)0.0278 (5)
F70.19106 (9)0.45477 (14)0.92801 (7)0.0279 (5)
F80.16152 (9)0.37981 (14)0.84560 (7)0.0271 (5)
O100.13217 (11)0.35543 (17)0.75164 (9)0.0280 (6)
O110.18464 (12)0.20425 (17)0.76913 (10)0.0295 (6)
O120.26687 (12)0.22987 (17)0.75733 (10)0.0291 (6)
O130.19629 (11)0.35973 (16)0.71541 (9)0.0257 (6)
O200.30237 (11)0.34258 (17)0.71070 (9)0.0271 (6)
O210.32821 (13)0.46761 (18)0.69764 (10)0.0339 (7)
O220.34971 (11)0.33529 (17)0.80751 (9)0.0286 (6)
O230.39757 (11)0.43728 (17)0.78976 (9)0.0277 (6)
O300.40657 (13)0.57704 (18)0.74733 (10)0.0334 (7)
O310.44217 (13)0.66433 (18)0.80564 (10)0.0336 (7)
O320.28902 (13)0.60694 (18)0.72612 (10)0.0360 (7)
O330.32793 (13)0.71712 (17)0.76736 (10)0.0335 (7)
O400.43008 (12)0.65079 (17)0.88936 (9)0.0298 (6)
O410.40696 (11)0.73852 (17)0.93545 (10)0.0282 (6)
O420.40608 (13)0.79438 (17)0.84055 (10)0.0323 (6)
O430.35251 (13)0.86025 (17)0.87473 (11)0.0349 (7)
O500.24672 (13)0.80538 (19)0.87294 (11)0.0373 (7)
O510.20720 (12)0.77889 (18)0.92694 (11)0.0330 (7)
O520.33573 (13)0.84251 (18)0.95697 (11)0.0367 (7)
O530.30614 (13)0.77566 (19)1.00758 (11)0.0374 (7)
O600.20316 (12)0.71546 (19)1.00621 (11)0.0368 (7)
O610.13016 (13)0.6277 (2)0.98351 (11)0.0411 (8)
O620.29589 (12)0.61147 (19)1.01185 (10)0.0322 (7)
O630.22772 (12)0.52468 (19)1.01362 (10)0.0339 (7)
O700.09335 (12)0.55027 (19)0.90049 (10)0.0338 (7)
O710.07609 (11)0.42092 (18)0.87790 (10)0.0303 (6)
O720.12109 (13)0.4622 (2)0.98388 (10)0.0405 (8)
O730.13459 (13)0.3379 (2)0.96012 (10)0.0381 (7)
O800.10078 (12)0.26323 (18)0.87676 (10)0.0318 (6)
O810.10022 (12)0.24455 (18)0.80465 (10)0.0322 (7)
O820.21730 (12)0.29314 (18)0.92537 (10)0.0317 (6)
O830.21582 (12)0.22797 (17)0.86149 (9)0.0291 (6)
C100.22549 (17)0.1850 (2)0.75594 (14)0.0276 (9)
C110.22307 (19)0.1040 (3)0.73245 (16)0.0472 (8)*0.746 (5)
C120.1814 (2)0.1128 (4)0.68331 (16)0.0472 (8)*0.746 (5)
H12A0.19330.15700.66840.071*0.373 (3)
H12B0.14370.12340.68390.071*0.373 (3)
H12C0.18100.06360.66660.071*0.373 (3)
H12D0.15200.07230.67750.071*0.373 (3)
H12E0.20160.10590.66200.071*0.373 (3)
H12F0.16430.16570.67940.071*0.373 (3)
C130.2013 (2)0.0403 (4)0.75784 (19)0.0472 (8)*0.746 (5)
H13A0.16270.05280.75530.071*0.373 (3)
H13B0.22520.03970.78980.071*0.373 (3)
H13C0.20240.01200.74450.071*0.373 (3)
H13D0.23080.00090.77110.071*0.373 (3)
H13E0.16830.01400.73660.071*0.373 (3)
H13F0.19110.06560.78190.071*0.373 (3)
C140.28173 (18)0.0801 (5)0.7315 (2)0.0472 (8)*0.746 (5)
H14A0.29500.12070.71530.071*0.373 (3)
H14B0.27900.02900.71600.071*0.373 (3)
H14C0.30820.07560.76250.071*0.373 (3)
H14D0.29310.02950.74730.071*0.373 (3)
H14E0.30910.12120.74650.071*0.373 (3)
H14F0.28000.07460.70000.071*0.373 (3)
C11A0.2291 (5)0.0948 (7)0.7446 (4)0.0472 (8)*0.254 (5)
C12A0.1690 (5)0.0624 (12)0.7204 (5)0.0472 (8)*0.254 (5)
H12G0.14640.07040.73980.071*0.127 (3)
H12H0.17090.00570.71430.071*0.127 (3)
H12I0.15180.09080.69180.071*0.127 (3)
H12J0.16630.04090.69080.071*0.127 (3)
H12K0.14180.10560.71630.071*0.127 (3)
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H53T0.35300.82481.08540.084*0.099 (4)
H53U0.30220.88561.06470.084*0.099 (4)
H53V0.31630.83461.06750.084*0.099 (4)
H53X0.32480.92691.07990.084*0.099 (4)
H53Y0.37560.86611.10070.084*0.099 (4)
C54C0.3469 (5)0.9796 (4)1.0154 (4)0.0558 (17)*0.199 (8)
H54S0.36771.01701.03900.084*0.099 (4)
H54T0.30650.98811.00800.084*0.099 (4)
H54U0.35690.98800.98830.084*0.099 (4)
H54V0.31970.97840.98460.084*0.099 (4)
H54X0.38091.00731.01560.084*0.099 (4)
H54Y0.33061.00741.03530.084*0.099 (4)
C550.20625 (18)0.8081 (3)0.88915 (18)0.0363 (11)
C560.14985 (17)0.8473 (2)0.86043 (16)0.0587 (16)
C570.1547 (4)0.8859 (5)0.8174 (2)0.124 (3)*
H57A0.16410.84510.79890.187*0.5
H57B0.18430.92630.82600.187*0.5
H57C0.11890.91070.79990.187*0.5
H57D0.14740.94300.81760.187*0.5
H57E0.12720.86180.79060.187*0.5
H57F0.19260.87740.81670.187*0.5
C580.1037 (2)0.7821 (3)0.8470 (2)0.0703 (19)
H58A0.09960.75940.87430.105*0.5
H58B0.11440.74020.82990.105*0.5
H58C0.06790.80560.82820.105*0.5
H58D0.08830.77740.81400.105*0.5
H58E0.07360.79660.85840.105*0.5
H58F0.12000.73120.86010.105*0.5
C590.1342 (3)0.9111 (3)0.8897 (2)0.114 (4)
H59A0.13130.88610.91690.172*0.5
H59B0.09820.93530.87220.172*0.5
H59C0.16340.95210.89850.172*0.5
H59D0.13060.96290.87480.172*0.5
H59E0.16370.91370.91950.172*0.5
H59F0.09850.89690.89320.172*0.5
C600.15338 (18)0.6927 (3)1.00200 (15)0.0352 (10)
C610.11680 (15)0.7477 (2)1.02010 (12)0.0438 (12)
C620.06385 (17)0.7707 (3)0.97954 (13)0.0587 (15)
H62A0.03820.80110.99050.088*
H62B0.04500.72240.96440.088*
H62C0.07490.80310.95810.088*
C630.1497 (2)0.8235 (3)1.04183 (17)0.0607 (16)
H63A0.13290.84691.06270.091*
H63B0.14810.86201.01810.091*
H63C0.18890.80971.05850.091*
C640.0995 (2)0.7010 (3)1.05568 (14)0.0595 (16)
H64A0.13120.69931.08430.089*
H64B0.08900.64671.04480.089*
H64C0.06760.72731.06040.089*
C650.27829 (17)0.5515 (3)1.02824 (14)0.0294 (9)
C660.31993 (16)0.5079 (3)1.06863 (14)0.0441 (12)
C670.38101 (17)0.5331 (4)1.0754 (2)0.087 (3)
H67A0.39380.50571.05320.130*
H67B0.40550.51881.10600.130*
H67C0.38240.59061.07120.130*
C680.3047 (3)0.5300 (5)1.11067 (18)0.164 (6)
H68A0.32990.57201.12760.246*
H68B0.30890.48311.13000.246*
H68C0.26590.54871.10100.246*
C690.3137 (3)0.4170 (3)1.0603 (3)0.103 (3)
H69A0.27410.40391.04480.154*
H69B0.32760.38891.08930.154*
H69C0.33560.40071.04140.154*
C700.12121 (19)0.3857 (3)0.98641 (15)0.0410 (12)
C710.10693 (19)0.3447 (3)1.02529 (15)0.0656 (18)
C720.0523 (4)0.3934 (8)1.0196 (6)0.0675 (14)*0.338 (8)
H72A0.02490.38440.98930.101*0.169 (4)
H72B0.06150.45011.02360.101*0.169 (4)
H72C0.03640.37631.04240.101*0.169 (4)
H72D0.05690.42281.04750.101*0.169 (4)
H72E0.02040.35711.01330.101*0.169 (4)
H72F0.04540.43090.99450.101*0.169 (4)
C730.0925 (6)0.2552 (4)1.0216 (6)0.0675 (14)*0.338 (8)
H73A0.06460.24400.99180.101*0.169 (4)
H73B0.07730.24051.04520.101*0.169 (4)
H73C0.12660.22431.02540.101*0.169 (4)
H73D0.11440.22851.04980.101*0.169 (4)
H73E0.10170.23200.99640.101*0.169 (4)
H73F0.05240.24831.01620.101*0.169 (4)
C740.1509 (5)0.3639 (9)1.0723 (3)0.0675 (14)*0.338 (8)
H74A0.17390.40911.06960.101*0.169 (4)
H74B0.17500.31751.08350.101*0.169 (4)
H74C0.13160.37711.09350.101*0.169 (4)
H74D0.14650.32671.09480.101*0.169 (4)
H74E0.14530.41831.08090.101*0.169 (4)
H74F0.18870.35871.07090.101*0.169 (4)
C72A0.0763 (3)0.3977 (5)1.0492 (3)0.0675 (14)*0.662 (8)
H72G0.10330.43371.07000.101*0.331 (4)
H72H0.05880.36431.06610.101*0.331 (4)
H72I0.04730.42871.02660.101*0.331 (4)
H72J0.03630.38411.03840.101*0.331 (4)
H72K0.08080.45351.04240.101*0.331 (4)
H72L0.09230.38921.08190.101*0.331 (4)
C73A0.0721 (3)0.2683 (4)1.0067 (3)0.0675 (14)*0.662 (8)
H73G0.08830.24000.98690.101*0.331 (4)
H73H0.03320.28300.98950.101*0.331 (4)
H73I0.07280.23391.03200.101*0.331 (4)
H73J0.04130.26461.01870.101*0.331 (4)
H73K0.09630.22161.01610.101*0.331 (4)
H73L0.05670.27070.97360.101*0.331 (4)
C74A0.1653 (2)0.3191 (5)1.0597 (3)0.0675 (14)*0.662 (8)
H74G0.18260.28031.04540.101*0.331 (4)
H74H0.16010.29521.08630.101*0.331 (4)
H74I0.18960.36581.06890.101*0.331 (4)
H74J0.17230.34721.08830.101*0.331 (4)
H74K0.19480.33231.04740.101*0.331 (4)
H74L0.16530.26171.06490.101*0.331 (4)
C750.06298 (17)0.4947 (3)0.87626 (14)0.0292 (9)
C760.00460 (16)0.5167 (2)0.84211 (13)0.0429 (11)
C770.0009 (3)0.4856 (3)0.79484 (15)0.086 (2)
H77A0.03570.49940.77270.128*0.5
H77B0.00550.42770.79600.128*0.5
H77C0.03070.50990.78600.128*0.5
H77D0.03600.45860.79710.128*0.5
H77E0.00520.53030.77380.128*0.5
H77F0.03040.44810.78380.128*0.5
C780.0055 (2)0.6076 (2)0.84011 (17)0.0513 (13)
H78A0.04220.61950.81740.077*0.5
H78B0.02390.63420.83180.077*0.5
H78C0.00460.62650.86980.077*0.5
H78D0.02700.63400.86190.077*0.5
H78E0.03910.61920.84750.077*0.5
H78F0.01060.62700.80960.077*0.5
C790.0396 (2)0.4742 (3)0.8580 (2)0.079 (2)
H79A0.07730.48550.83670.119*0.5
H79B0.03650.49350.88810.119*0.5
H79C0.03290.41680.85920.119*0.5
H79D0.02050.44510.88600.119*0.5
H79E0.06130.43710.83460.119*0.5
H79F0.06490.51370.86350.119*0.5
C800.08003 (17)0.2347 (2)0.83653 (15)0.0292 (9)
C810.02733 (16)0.1823 (2)0.82623 (13)0.0411 (11)
C820.0143 (2)0.2023 (4)0.77847 (14)0.077 (2)
H82A0.04780.16900.77190.115*0.5
H82B0.00360.19230.75590.115*0.5
H82C0.02510.25830.77740.115*0.5
H82D0.00160.24410.76490.115*0.5
H82E0.04980.22080.78090.115*0.5
H82F0.02110.15470.75950.115*0.5
C830.0015 (2)0.1940 (4)0.86189 (17)0.086 (2)
H83A0.03450.15940.85470.129*0.5
H83B0.01330.24950.86160.129*0.5
H83C0.02490.18060.89190.129*0.5
H83D0.01930.23360.88420.129*0.5
H83E0.00200.14350.87720.129*0.5
H83F0.04010.21240.84690.129*0.5
C840.0483 (3)0.0957 (3)0.8275 (2)0.099 (3)
H84A0.01650.05920.82160.149*0.5
H84B0.07600.08450.85730.149*0.5
H84C0.06560.08860.80430.149*0.5
H84D0.08890.09560.83390.149*0.5
H84E0.02940.07040.79820.149*0.5
H84F0.03980.06620.85120.149*0.5
C850.23319 (17)0.2381 (3)0.90444 (14)0.0284 (9)
C860.2788 (2)0.1782 (3)0.93215 (18)0.0415 (18)0.832 (10)
C870.2943 (3)0.1907 (4)0.98383 (16)0.064 (2)0.832 (10)
H87A0.30920.24440.99190.096*0.416 (5)
H87B0.32270.15171.00010.096*0.416 (5)
H87C0.26070.18390.99210.096*0.416 (5)
H87D0.28590.14230.99750.096*0.416 (5)
H87E0.27240.23500.98930.096*0.416 (5)
H87F0.33440.20280.99730.096*0.416 (5)
C880.2558 (3)0.0928 (3)0.9191 (2)0.085 (3)0.832 (10)
H88A0.24570.08530.88640.127*0.416 (5)
H88B0.22240.08500.92760.127*0.416 (5)
H88C0.28460.05410.93510.127*0.416 (5)
H88D0.25610.06430.94640.127*0.416 (5)
H88E0.27940.06460.90520.127*0.416 (5)
H88F0.21730.09550.89770.127*0.416 (5)
C890.3321 (2)0.1897 (5)0.9190 (2)0.073 (3)0.832 (10)
H89A0.32260.18070.88650.110*0.416 (5)
H89B0.36100.15170.93580.110*0.416 (5)
H89C0.34630.24390.92650.110*0.416 (5)
H89D0.36400.20350.94600.110*0.416 (5)
H89E0.32550.23250.89670.110*0.416 (5)
H89F0.34030.14030.90610.110*0.416 (5)
C86A0.2698 (15)0.174 (2)0.9365 (15)0.0415 (18)0.168 (10)
C87A0.3215 (13)0.224 (2)0.9649 (13)0.092 (10)*0.168 (10)
H87G0.33590.25370.94470.138*0.084 (5)
H87H0.35080.18790.98360.138*0.084 (5)
H87I0.31040.26040.98440.138*0.084 (5)
H87J0.32880.21430.99720.138*0.084 (5)
H87K0.31400.28010.95820.138*0.084 (5)
H87L0.35430.20760.95740.138*0.084 (5)
C88A0.2357 (13)0.136 (2)0.9496 (12)0.092 (10)*0.168 (10)
H88G0.25560.09320.97000.138*0.084 (5)
H88H0.20640.11300.92350.138*0.084 (5)
H88I0.21850.17170.96570.138*0.084 (5)
H88J0.19810.15870.93610.138*0.084 (5)
H88K0.24730.13890.98270.138*0.084 (5)
H88L0.23520.08030.94040.138*0.084 (5)
C89A0.2990 (15)0.1195 (18)0.9030 (12)0.092 (10)*0.168 (10)
H89G0.32540.15300.89460.138*0.084 (5)
H89H0.26910.10170.87560.138*0.084 (5)
H89I0.31880.07330.91990.138*0.084 (5)
H89J0.28350.06570.89880.138*0.084 (5)
H89K0.33980.11700.91780.138*0.084 (5)
H89L0.29010.14530.87340.138*0.084 (5)
C40.3216 (6)0.4310 (8)0.9187 (5)0.0521 (17)*0.376 (6)
H4A0.30580.43040.94300.078*0.376 (6)
H4B0.36270.43140.93170.078*0.376 (6)
H4C0.30920.38360.89980.078*0.376 (6)
C30.3019 (6)0.5035 (9)0.8904 (6)0.0448 (18)*0.376 (6)
H3A0.30770.54990.91080.054*0.376 (6)
H3B0.32590.51120.87170.054*0.376 (6)
N10.2428 (4)0.5033 (7)0.8601 (4)0.0451 (19)*0.376 (6)
H1A0.21960.49620.87950.054*0.376 (6)
H1B0.23750.45510.84110.054*0.376 (6)
C10.2185 (6)0.5702 (10)0.8294 (6)0.0448 (18)*0.376 (6)
H1C0.23890.57480.80780.054*0.376 (6)
H1D0.22560.61960.84760.054*0.376 (6)
C20.1572 (5)0.5663 (10)0.8029 (5)0.0521 (17)*0.376 (6)
H2A0.14870.51600.78620.078*0.376 (6)
H2B0.14680.61070.78150.078*0.376 (6)
H2C0.13580.56950.82350.078*0.376 (6)
C4A0.3463 (11)0.4990 (19)0.9299 (9)0.0521 (17)*0.206 (8)
H4A10.37140.53600.92220.078*0.206 (8)
H4A20.36510.44770.93850.078*0.206 (8)
H4A30.33660.52030.95520.078*0.206 (8)
C3A0.2940 (13)0.4882 (17)0.8899 (11)0.0448 (18)*0.206 (8)
H3A10.30270.45110.86890.054*0.206 (8)
H3A20.26600.46170.90060.054*0.206 (8)
N1A0.2670 (8)0.5588 (12)0.8637 (7)0.0451 (19)*0.206 (8)
H1A10.29230.57930.84840.054*0.206 (8)
H1A20.26500.59990.88560.054*0.206 (8)
C1A0.2105 (10)0.552 (2)0.8293 (10)0.0448 (18)*0.206 (8)
H1A30.18300.54970.84520.054*0.206 (8)
H1A40.20840.50040.81360.054*0.206 (8)
C2A0.1919 (12)0.6151 (15)0.7941 (9)0.0521 (17)*0.206 (8)
H2A10.17730.66040.80610.078*0.206 (8)
H2A20.16250.59420.76730.078*0.206 (8)
H2A30.22390.63230.78570.078*0.206 (8)
C4B0.3298 (6)0.4728 (10)0.9360 (4)0.0521 (17)*0.417 (8)
H4B10.33190.52350.95170.078*0.417 (8)
H4B20.36790.45280.94150.078*0.417 (8)
H4B30.30890.43440.94730.078*0.417 (8)
C3B0.3007 (6)0.4846 (10)0.8864 (5)0.0448 (18)*0.417 (8)
H3B10.32850.50380.87310.054*0.417 (8)
H3B20.28670.43250.87250.054*0.417 (8)
N1B0.2533 (5)0.5409 (8)0.8745 (3)0.0451 (19)*0.417 (8)
H1B10.26840.59310.88740.054*0.417 (8)
H1B20.22740.52310.89000.054*0.417 (8)
C1B0.2198 (6)0.5533 (11)0.8264 (4)0.0448 (18)*0.417 (8)
H1B30.20170.50240.81360.054*0.417 (8)
H1B40.24550.56800.81010.054*0.417 (8)
C2B0.1753 (5)0.6155 (8)0.8174 (5)0.0521 (17)*0.417 (8)
H2B10.14520.59650.82770.078*0.417 (8)
H2B20.16010.62670.78490.078*0.417 (8)
H2B30.19160.66410.83380.078*0.417 (8)
O990.0315 (4)0.0142 (7)1.0101 (4)0.209 (4)*
C990.0513 (11)0.0222 (14)0.9662 (9)0.239 (9)*
O980.0193 (16)0.007 (2)0.9357 (13)0.294 (16)*0.5
C980.1148 (14)0.0467 (19)0.9943 (11)0.191 (12)*0.5
H98A0.13880.00050.99970.287*0.5
H98B0.11670.07011.02330.287*0.5
H98C0.12780.08560.97690.287*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.0256 (4)0.0243 (4)0.0229 (4)0.0043 (2)0.0043 (3)0.0005 (2)
Ni10.0256 (4)0.0243 (4)0.0229 (4)0.0043 (2)0.0043 (3)0.0005 (2)
Cr20.0219 (3)0.0245 (4)0.0202 (4)0.0028 (2)0.0022 (3)0.0014 (2)
Ni20.0219 (3)0.0245 (4)0.0202 (4)0.0028 (2)0.0022 (3)0.0014 (2)
Cr30.0292 (3)0.0231 (3)0.0198 (3)0.0057 (3)0.0052 (3)0.0015 (2)
Cr40.0258 (3)0.0226 (3)0.0205 (3)0.0021 (3)0.0036 (3)0.0018 (2)
Cr50.0232 (4)0.0237 (4)0.0342 (4)0.0001 (2)0.0073 (3)0.0032 (3)
Ni50.0232 (4)0.0237 (4)0.0342 (4)0.0001 (2)0.0073 (3)0.0032 (3)
Cr60.0221 (3)0.0287 (4)0.0297 (4)0.0001 (2)0.0063 (3)0.0058 (3)
Ni60.0221 (3)0.0287 (4)0.0297 (4)0.0001 (2)0.0063 (3)0.0058 (3)
Cr70.0193 (3)0.0369 (4)0.0209 (3)0.0056 (3)0.0054 (3)0.0086 (3)
Cr80.0238 (4)0.0310 (4)0.0232 (4)0.0058 (3)0.0055 (3)0.0003 (3)
Ni80.0238 (4)0.0310 (4)0.0232 (4)0.0058 (3)0.0055 (3)0.0003 (3)
F10.0230 (11)0.0333 (13)0.0198 (11)0.0043 (9)0.0012 (9)0.0009 (9)
F20.0274 (11)0.0253 (12)0.0264 (12)0.0016 (9)0.0042 (10)0.0006 (9)
F30.0298 (12)0.0264 (12)0.0219 (11)0.0029 (9)0.0046 (10)0.0006 (9)
F40.0245 (11)0.0298 (13)0.0298 (12)0.0005 (10)0.0029 (10)0.0002 (10)
F50.0256 (11)0.0266 (12)0.0309 (12)0.0004 (9)0.0060 (10)0.0023 (10)
F60.0231 (11)0.0332 (13)0.0237 (11)0.0010 (9)0.0036 (9)0.0054 (10)
F70.0220 (11)0.0360 (13)0.0249 (11)0.0044 (10)0.0070 (9)0.0028 (10)
F80.0273 (11)0.0282 (12)0.0238 (11)0.0043 (9)0.0061 (10)0.0013 (9)
O100.0255 (14)0.0319 (16)0.0231 (14)0.0010 (12)0.0036 (12)0.0007 (12)
O110.0306 (15)0.0252 (15)0.0296 (15)0.0039 (12)0.0062 (12)0.0014 (12)
O120.0271 (14)0.0248 (15)0.0307 (15)0.0006 (12)0.0041 (12)0.0016 (12)
O130.0231 (13)0.0284 (15)0.0207 (13)0.0017 (11)0.0013 (11)0.0007 (11)
O200.0275 (14)0.0289 (15)0.0225 (14)0.0032 (12)0.0056 (12)0.0004 (12)
O210.0452 (18)0.0315 (16)0.0238 (14)0.0117 (14)0.0103 (13)0.0050 (12)
O220.0241 (14)0.0313 (16)0.0257 (14)0.0001 (12)0.0026 (12)0.0040 (12)
O230.0249 (14)0.0271 (15)0.0293 (15)0.0024 (11)0.0069 (12)0.0043 (12)
O300.0405 (17)0.0343 (17)0.0275 (15)0.0122 (14)0.0145 (13)0.0075 (13)
O310.0346 (16)0.0358 (17)0.0324 (16)0.0082 (13)0.0140 (13)0.0104 (13)
O320.0441 (18)0.0291 (17)0.0247 (15)0.0049 (13)0.0011 (13)0.0020 (12)
O330.0422 (17)0.0261 (15)0.0247 (15)0.0017 (13)0.0019 (13)0.0039 (12)
O400.0273 (14)0.0287 (15)0.0266 (15)0.0037 (12)0.0009 (12)0.0055 (12)
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