metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoIUCrDATA
ISSN: 2414-3146

Bromido­carbon­yl{(1S,2S)-N-[2-(di­cyclo­hexyl­phosphan­yl)ethyl­iden­yl]-N′-[2-(di­phenyl­phosphan­yl)eth­yl]-1,2-di­phenyl­ethane-1,2-di­amine}­iron(II) tetra­phenyl­borate

aDepartment of Chemistry, University of Toronto, Toronto, Ontario, M5S 3H6, Canada
*Correspondence e-mail: alough@chem.utoronto.ca

Edited by W. T. A. Harrison, University of Aberdeen, Scotland (Received 8 March 2017; accepted 21 March 2017; online 28 March 2017)

In the title compound, trans-(S,S)-[FeBr(CO)(PPh2CH2CH2NHCHPhCHPhNCHCH2PCy2)]BPh4, the FeII ion is in a distorted octa­hedral complex geometry with a cis-β ligand geometry in which two diastereomers co-crystallized in the asymmetric unit. These diastereomers differ by the orientation of the N—H moieties on the ligand; one is in the S conformation (A), and the other R (B). Diasteromer A has a P—Fe—P angle of 104.36 (6)° and B has a P—Fe—P angle of 102.70 (6)°. During the refinement of the structure, electron density peaks were located that were believed to be highly disordered solvent mol­ecules (possibly diethyl ether). Attempts made to model the solvent mol­ecule were not successful. The SQUEEZE [Spek (2015). Acta Cryst. C71, 9–18] option in PLATON indicated there was a large solvent cavity of 363 Å3. In the final cycles of refinement, this contribution of 117 electrons to the electron density was removed from the observed data. The density, the F(000) value, the mol­ecular weight and the formula are given without taking into account the results obtained with SQUEEZE.

3D view (loading...)
[Scheme 3D1]
Chemical scheme
[Scheme 1]

Structure description

This is the first time our group has observed that our P—N—NH—P ligands adopt a cis-β ligand geometry on the iron(II) center. The initial report of this complex (Smith & Morris, 2015[Smith, S. A. M. & Morris, R. H. (2015). Synthesis, 47, 1775-1779.]) had assumed that there was a mer-geometry of the tetra­dentate ligand; however, it was not until after the article had been published that crystals were obtained for X-ray diffraction study. This complex has been applied in the catalytic asymmetric transfer hydrogenation of ketones yielding high enanti­oselectivities for a variety of ketones.

The mol­ecular structures of the two cations in the asymmetric unit are shown in Figs. 1[link] and 2[link]. The FeII ions are in distorted octa­hedral coordination environments.

[Figure 1]
Figure 1
The mol­ecular structure of one of the cations in the asymmetric unit, showing 30% displacement ellipsoids (phenyl-H atoms have been omitted for clarity).
[Figure 2]
Figure 2
The mol­ecular structure of the other cation in the asymmetric unit showing 30% displacement ellipsoids (phenyl H atoms have been omitted for clarity).

Synthesis and crystallization

A 100 mL Schlenk flask was charged with sodium methoxide (64 mg, 1.176 mmol) and di­cyclo­hexyl­phospho­nium bromide dimer (378 mg, 5.88 × 10−1 mmol) in 25 ml methanol and stirred for no more than two minutes. A solution of dissolved [Fe(H2O)6][BF4]2 (496 mg, 1.47 mmol) in 20 mL aceto­nitrile was added to the Schlenk flask, followed by a solution of (S,S)-PPh2CH2CH2NHCH(Ph)CH(Ph)NH2 (Zuo et al., 2013[Zuo, W., Lough, A. J., Li, Y. F. & Morris, R. H. (2013). Science, 342, 1080-1083.]; Zuo & Morris, 2015[Zuo, W. & Morris, R. H. (2015). Nat. Protoc. 10, 241-257.]) in 10 mL methanol. This resulted in a purple solution, which was left to stir at room temperature for 16 h, after which a colour change from purple to pink was observed. The solvent was removed in vacuo. KBr (140 mg, 4.70 mmol) was added to the flask, which was sealed and removed from the glovebox. The atmosphere of the flask was replaced with CO using Schlenk techniques. 20 mL dry acetone was added to the flask and stirred for 1.5 h. The solvent was removed under vacuum to ensure maximum removal of aceto­nitrile and the residual orange solid was redissolved in 20 ml acetone while under CO atmosphere. This was stirred for 1 h, after which the solvent was removed and the flask brought into the glovebox, where the remaining steps occurred. The solid residue was dissolved in 20 ml di­chloro­methane and filtered through a pad of celite, then through a 25 mm Syringe Filter PTFE membrane (pore size 0.45 µm). The clear orange solution was dried in vacuo, then dissolved in minimal methanol. This solution was added to a vial charged with a stir bar and NaBPh4 (402 mg, 1.294 mmol) dissolved in minimal methanol, from which a yellow solid precipitated. This solid was filtered off and washed with diethyl ether (3 × 15 ml) and dried overnight. Yield: 530 mg (40%). Suitable crystals for an X-ray diffraction study were obtained by layering a concentrated solution of the title compound in di­chloro­methane with diethyl ether.

Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1[link]. During the refinement of the structure, electron density peaks were located that were believed to be highly disordered solvent mol­ecules (possibly diethyl ether). Attempts made to model the solvent mol­ecule were not successful. The SQUEEZE (Spek, 2015[Spek, A. L. (2015). Acta Cryst. C71, 9-18.]) option in PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]) indicated there was a large solvent cavity of 363 Å3. In the final cycles of refinement, this contribution of 117 electrons to the electron density was removed from the observed data. The density, the F(000) value, the mol­ecular weight and the formula are given without taking into account the results obtained with SQUEEZE.

Table 1
Experimental details

Crystal data
Chemical formula [FeBr(C43H52N2OP2)](C24H20B)
Mr 1129.77
Crystal system, space group Triclinic, P1
Temperature (K) 147
a, b, c (Å) 12.8083 (8), 14.637 (1), 18.9082 (12)
α, β, γ (°) 106.916 (2), 98.406 (2), 110.635 (2)
V3) 3048.9 (3)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.00
Crystal size (mm) 0.27 × 0.24 × 0.08
 
Data collection
Diffractometer Bruker Kappa APEX DUO CCD
Absorption correction Multi-scan (SADABS; Bruker, 2014[Bruker (2014). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.])
Tmin, Tmax 0.699, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 100485, 27968, 23633
Rint 0.040
(sin θ/λ)max−1) 0.651
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.040, 0.089, 1.04
No. of reflections 27968
No. of parameters 1351
No. of restraints 3
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.46, −0.72
Absolute structure Flack x determined using 10019 quotients [(I+)−(I)]/[(I+)+(I)] (Parsons et al., 2013[Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249-259.])
Absolute structure parameter 0.031 (4)
Computer programs: APEX2 and SAINT (Bruker, 2014[Bruker (2014). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXT (Sheldrick, 2015a[Sheldrick, G. M. (2015a). Acta Cryst. A71, 3-8.]), SHELXL2014 (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]), PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]) and SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]).

Structural data


Computing details top

Data collection: APEX2 (Bruker, 2014); cell refinement: APEX2 (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Bromidocarbonyl{(1S,2S)-N-[2-(dicyclohexylphosphanyl)ethylidenyl]-N'-[2-(diphenylphosphanyl)ethyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate top
Crystal data top
[FeBr(C43H52N2OP2)](C24H20B)Z = 2
Mr = 1129.77F(000) = 1184
Triclinic, P1Dx = 1.231 Mg m3
a = 12.8083 (8) ÅMo Kα radiation, λ = 0.71073 Å
b = 14.637 (1) ÅCell parameters from 9764 reflections
c = 18.9082 (12) Åθ = 2.3–26.9°
α = 106.916 (2)°µ = 1.00 mm1
β = 98.406 (2)°T = 147 K
γ = 110.635 (2)°Plate, brown
V = 3048.9 (3) Å30.27 × 0.24 × 0.08 mm
Data collection top
Bruker Kappa APEX DUO CCD
diffractometer
23633 reflections with I > 2σ(I)
Radiation source: sealed tube with Bruker Triumph monochormatorRint = 0.040
φ and ω scansθmax = 27.6°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2014)
h = 1616
Tmin = 0.699, Tmax = 0.746k = 1919
100485 measured reflectionsl = 2424
27968 independent reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.040 w = 1/[σ2(Fo2) + (0.0286P)2 + 2.0989P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.089(Δ/σ)max = 0.007
S = 1.04Δρmax = 0.46 e Å3
27968 reflectionsΔρmin = 0.72 e Å3
1351 parametersAbsolute structure: Flack x determined using 10019 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
3 restraintsAbsolute structure parameter: 0.031 (4)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe1A0.47961 (6)0.31754 (5)0.58673 (4)0.01673 (16)
Br1A0.32265 (4)0.24165 (4)0.46381 (3)0.02753 (13)
P1A0.64697 (11)0.37862 (10)0.67748 (8)0.0182 (3)
P2A0.36422 (12)0.37319 (10)0.65025 (8)0.0187 (3)
O1A0.5753 (4)0.5059 (4)0.5521 (3)0.0383 (11)
N1A0.5539 (4)0.2289 (3)0.5222 (3)0.0189 (9)
H1A0.54280.23800.47170.023*
N2A0.4039 (3)0.1867 (3)0.6051 (2)0.0164 (9)
C1A0.4789 (4)0.1144 (3)0.5042 (3)0.0207 (9)
H1AA0.40440.09670.46670.025*
C2A0.4481 (4)0.1047 (3)0.5776 (2)0.0179 (8)
H2AA0.52170.12430.61670.021*
C3A0.6810 (5)0.2611 (4)0.5508 (3)0.0228 (11)
H3AA0.71610.26040.50740.027*
H3AB0.69400.21000.57150.027*
C4A0.7396 (5)0.3704 (4)0.6132 (3)0.0237 (12)
H4AA0.74950.42430.59000.028*
H4AB0.81720.38230.64210.028*
C5A0.3177 (5)0.1690 (4)0.6339 (3)0.0198 (11)
H5AA0.28080.10230.63740.024*
C6A0.2745 (5)0.2502 (4)0.6617 (3)0.0216 (11)
H6AA0.27740.26450.71660.026*
H6AB0.19270.22440.63220.026*
C7A0.5378 (5)0.4313 (5)0.5655 (3)0.0245 (12)
C11A0.5265 (5)0.0373 (4)0.4657 (3)0.0213 (11)
C12A0.4866 (5)0.0115 (4)0.3862 (3)0.0261 (12)
H12A0.43090.00360.35840.031*
C13A0.5266 (5)0.0816 (5)0.3468 (3)0.0327 (13)
H13A0.49890.11360.29230.039*
C14A0.6050 (5)0.1051 (5)0.3853 (4)0.0311 (13)
H14A0.63190.15370.35800.037*
C15A0.6462 (5)0.0576 (5)0.4653 (4)0.0302 (13)
H15A0.70210.07300.49260.036*
C16A0.6055 (5)0.0120 (4)0.5048 (3)0.0249 (12)
H16A0.63210.04280.55940.030*
C21A0.3644 (5)0.0046 (4)0.5680 (3)0.0214 (11)
C22A0.2671 (5)0.0636 (4)0.5058 (3)0.0321 (12)
H22A0.25410.03790.46610.038*
C23A0.1882 (5)0.1605 (4)0.5010 (4)0.0410 (14)
H23A0.12150.20110.45800.049*
C24A0.2062 (6)0.1976 (5)0.5581 (5)0.0460 (19)
H24A0.15080.26320.55490.055*
C25A0.3038 (6)0.1409 (5)0.6205 (4)0.0382 (15)
H25A0.31680.16790.65930.046*
C26A0.3831 (5)0.0434 (4)0.6254 (4)0.0276 (12)
H26A0.45020.00340.66810.033*
C31A0.6613 (4)0.2952 (4)0.7300 (3)0.0178 (10)
C32A0.5845 (5)0.2698 (4)0.7747 (3)0.0229 (12)
H32A0.52530.29460.77570.027*
C33A0.5950 (5)0.2092 (4)0.8168 (3)0.0254 (12)
H33A0.54410.19390.84770.030*
C34A0.6788 (5)0.1708 (5)0.8142 (3)0.0298 (13)
H34A0.68470.12810.84270.036*
C35A0.7534 (6)0.1938 (5)0.7709 (4)0.0312 (13)
H35A0.81040.16630.76910.037*
C36A0.7468 (5)0.2570 (5)0.7294 (3)0.0270 (12)
H36A0.80070.27410.70060.032*
C41A0.7270 (5)0.5109 (4)0.7524 (3)0.0245 (12)
C42A0.7577 (6)0.5977 (5)0.7312 (4)0.0380 (16)
H42A0.73590.58870.67860.046*
C43A0.8209 (6)0.6990 (5)0.7874 (5)0.0462 (19)
H43A0.84330.75860.77300.055*
C44A0.8501 (6)0.7112 (5)0.8634 (5)0.050 (2)
H44A0.89150.77990.90150.060*
C45A0.8208 (6)0.6261 (5)0.8853 (4)0.0425 (17)
H45A0.84260.63590.93810.051*
C46A0.7588 (5)0.5255 (5)0.8297 (4)0.0330 (14)
H46A0.73810.46630.84470.040*
C51A0.2532 (5)0.4015 (5)0.5971 (3)0.0230 (12)
H51A0.20290.33340.55360.028*
C52A0.1692 (5)0.4286 (5)0.6408 (4)0.0271 (13)
H52A0.13570.37440.66250.033*
H52B0.21260.49700.68420.033*
C53A0.0720 (6)0.4344 (6)0.5886 (4)0.0382 (16)
H53A0.02270.36370.54900.046*
H53B0.02280.45670.61920.046*
C54A0.1186 (6)0.5108 (6)0.5495 (5)0.0418 (17)
H54A0.16050.58280.58870.050*
H54B0.05310.50930.51350.050*
C55A0.2007 (6)0.4831 (6)0.5054 (4)0.0362 (16)
H55A0.15700.41380.46300.043*
H55B0.23250.53600.48240.043*
C56A0.3001 (5)0.4796 (5)0.5579 (4)0.0279 (13)
H56A0.34820.55050.59750.033*
H56B0.34990.45830.52740.033*
C61A0.4324 (5)0.4762 (5)0.7484 (3)0.0269 (13)
H61A0.50400.46810.76860.032*
C62A0.3672 (7)0.4700 (5)0.8077 (4)0.0439 (18)
H62A0.34390.39970.81110.053*
H62B0.29590.47980.79230.053*
C63A0.4431 (7)0.5551 (6)0.8871 (4)0.0504 (19)
H63A0.39770.55130.92510.061*
H63B0.51140.54200.90430.061*
C64A0.4838 (8)0.6644 (6)0.8834 (5)0.057 (2)
H64A0.41580.68020.87100.068*
H64B0.53530.71730.93430.068*
C65A0.5474 (6)0.6714 (5)0.8241 (4)0.0393 (16)
H65A0.62060.66460.84020.047*
H65B0.56800.74140.82040.047*
C66A0.4769 (5)0.5870 (4)0.7454 (3)0.0251 (12)
H66A0.52560.59080.70930.030*
H66B0.40980.60020.72550.030*
Fe1B0.52061 (5)0.30550 (5)0.25957 (4)0.01600 (16)
Br1B0.66082 (4)0.37006 (4)0.38985 (3)0.02588 (13)
P1B0.35682 (11)0.25002 (10)0.16651 (8)0.0171 (3)
P2B0.63287 (11)0.24639 (10)0.19442 (8)0.0166 (3)
O1B0.4105 (4)0.1166 (4)0.2908 (3)0.0372 (11)
N1B0.4429 (4)0.3947 (3)0.3173 (2)0.0187 (9)
H1B0.47700.41340.37330.022*
N2B0.6168 (4)0.4410 (3)0.2523 (2)0.0177 (9)
C1B0.4795 (4)0.4981 (3)0.3045 (2)0.0178 (8)
H1BA0.43230.48420.25240.021*
C2B0.6060 (4)0.5344 (3)0.3043 (3)0.0185 (9)
H2BA0.65250.55180.35750.022*
C3B0.3130 (5)0.3429 (4)0.3028 (3)0.0234 (12)
H3BA0.28030.39480.30230.028*
H3BB0.29520.31860.34520.028*
C4B0.2560 (5)0.2492 (4)0.2261 (3)0.0205 (11)
H4BA0.18630.25180.19810.025*
H4BB0.23100.18300.23600.025*
C5B0.6992 (4)0.4552 (4)0.2212 (3)0.0201 (11)
H5BA0.74760.52430.22610.024*
C6B0.7210 (5)0.3644 (4)0.1768 (3)0.0188 (11)
H6BA0.80450.38020.19330.023*
H6BB0.69950.35140.12110.023*
C7B0.4529 (5)0.1906 (5)0.2775 (3)0.0231 (12)
C11B0.4571 (4)0.5798 (4)0.3636 (3)0.0202 (11)
C12B0.5181 (5)0.6212 (4)0.4403 (3)0.0263 (12)
H12B0.57540.59900.45690.032*
C13B0.4958 (5)0.6950 (5)0.4929 (3)0.0314 (13)
H13B0.53780.72330.54570.038*
C14B0.4127 (6)0.7275 (5)0.4690 (4)0.0370 (15)
H14B0.39860.77880.50540.044*
C15B0.3504 (6)0.6863 (5)0.3930 (4)0.0318 (14)
H15B0.29200.70760.37700.038*
C16B0.3734 (5)0.6132 (5)0.3399 (4)0.0243 (12)
H16B0.33190.58570.28710.029*
C21B0.6530 (5)0.6309 (4)0.2850 (3)0.0223 (11)
C22B0.7602 (4)0.7130 (4)0.3307 (3)0.0290 (12)
H22B0.79960.71000.37610.035*
C23B0.8093 (5)0.7993 (5)0.3097 (5)0.0428 (17)
H23B0.88220.85450.34080.051*
C24B0.7534 (5)0.8050 (4)0.2449 (4)0.0449 (17)
H24B0.78770.86370.23080.054*
C25B0.6463 (5)0.7248 (4)0.1996 (4)0.0349 (14)
H25B0.60700.72920.15490.042*
C26B0.5965 (5)0.6383 (4)0.2193 (3)0.0249 (12)
H26B0.52340.58360.18790.030*
C31B0.7438 (5)0.2208 (5)0.2501 (3)0.0219 (12)
H31A0.79250.28980.29310.026*
C32B0.4175 (5)0.3573 (4)0.0695 (3)0.0210 (11)
H32B0.47660.33230.06830.025*
C33B0.4046 (5)0.4152 (4)0.0250 (3)0.0240 (12)
H33B0.45280.42730.00800.029*
C34B0.3215 (5)0.4553 (5)0.0286 (3)0.0289 (13)
H34B0.31310.49520.00170.035*
C35B0.2507 (6)0.4370 (5)0.0764 (4)0.0313 (14)
H35B0.19490.46590.07990.038*
C36B0.2614 (5)0.3764 (4)0.1190 (3)0.0232 (12)
H36B0.21150.36240.15080.028*
C39B0.3454 (4)0.3358 (4)0.1155 (3)0.0188 (11)
C41B0.2780 (5)0.1189 (4)0.0899 (3)0.0225 (11)
C42B0.2413 (5)0.0301 (5)0.1092 (4)0.0285 (13)
H42B0.25940.03720.16170.034*
C43B0.1783 (5)0.0691 (5)0.0519 (4)0.0393 (16)
H43B0.15550.12950.06530.047*
C44B0.1487 (5)0.0804 (5)0.0242 (4)0.0393 (16)
H44B0.10400.14820.06290.047*
C45B0.1842 (5)0.0073 (5)0.0442 (4)0.0369 (15)
H45B0.16450.00030.09670.044*
C46B0.2490 (5)0.1066 (5)0.0129 (3)0.0263 (12)
H46B0.27360.16660.00100.032*
C52B0.8294 (5)0.1960 (5)0.2082 (4)0.0270 (13)
H52C0.86220.25000.18630.032*
H52D0.78820.12700.16530.032*
C53B0.9282 (5)0.1938 (5)0.2638 (4)0.0333 (15)
H53C0.97830.17080.23440.040*
H53D0.97650.26580.30190.040*
C54B0.8830 (6)0.1204 (5)0.3060 (4)0.0339 (14)
H54C0.84480.04690.26870.041*
H54D0.94910.12660.34440.041*
C55B0.7978 (6)0.1456 (5)0.3461 (4)0.0319 (14)
H55C0.83850.21570.38780.038*
H55D0.76620.09330.36960.038*
C56B0.6979 (5)0.1448 (5)0.2905 (4)0.0264 (13)
H56C0.64590.16530.31930.032*
H56D0.65220.07290.25170.032*
C61B0.5650 (5)0.1411 (4)0.0975 (3)0.0213 (12)
H61B0.49540.15010.07480.026*
C62B0.6390 (6)0.1465 (5)0.0394 (4)0.0338 (14)
H62C0.66420.21630.03510.041*
H62D0.70920.13680.05820.041*
C63B0.5679 (7)0.0609 (5)0.0396 (4)0.0433 (17)
H63C0.50250.07540.06050.052*
H63D0.61750.06270.07520.052*
C64B0.5211 (6)0.0463 (5)0.0357 (4)0.0405 (16)
H64C0.58660.06380.02010.049*
H64D0.47280.09860.08750.049*
C65B0.4491 (6)0.0529 (5)0.0206 (4)0.0369 (15)
H65C0.42410.12330.02390.044*
H65D0.37860.04360.00170.044*
C66B0.5181 (5)0.0317 (4)0.1009 (4)0.0266 (13)
H66C0.46710.02850.13560.032*
H66D0.58350.01760.12230.032*
C71A0.9590 (5)1.0170 (4)0.6145 (3)0.0211 (12)
C72A0.9233 (5)1.0988 (5)0.6234 (3)0.0259 (12)
H72A0.89041.11660.66440.031*
C73A0.9338 (5)1.1550 (5)0.5750 (4)0.0323 (14)
H73A0.90791.20960.58310.039*
C74A0.9823 (5)1.1313 (5)0.5148 (4)0.0345 (15)
H74A0.98891.16870.48100.041*
C75A1.0207 (6)1.0526 (5)0.5048 (3)0.0354 (15)
H75A1.05561.03680.46460.043*
C76A1.0084 (5)0.9964 (5)0.5535 (4)0.0289 (13)
H76A1.03450.94190.54510.035*
C81A0.8466 (5)0.9485 (4)0.7135 (3)0.0207 (12)
C82A0.8528 (5)0.9599 (5)0.7906 (3)0.0280 (13)
H82A0.92610.98030.82490.034*
C83A0.7567 (6)0.9426 (6)0.8184 (4)0.0375 (16)
H83A0.76480.95050.87080.045*
C84A0.6476 (6)0.9136 (5)0.7700 (4)0.0341 (15)
H84A0.58160.90370.78930.041*
C85A0.6379 (5)0.8997 (5)0.6939 (4)0.0318 (14)
H85A0.56390.87710.65950.038*
C86A0.7350 (5)0.9185 (5)0.6672 (4)0.0300 (14)
H86A0.72590.91080.61470.036*
C91A1.0821 (5)1.0341 (5)0.7418 (3)0.0227 (12)
C92A1.0990 (5)1.1283 (5)0.7980 (3)0.0274 (13)
H92A1.03431.14530.80110.033*
C93A1.2075 (5)1.1990 (5)0.8499 (3)0.0307 (14)
H93A1.21521.26230.88740.037*
C94A1.3033 (5)1.1768 (5)0.8468 (4)0.0331 (15)
H94A1.37701.22380.88220.040*
C95A1.2900 (5)1.0853 (5)0.7916 (4)0.0339 (15)
H95A1.35531.06920.78890.041*
C96A1.1832 (5)1.0164 (5)0.7400 (3)0.0265 (13)
H96A1.17760.95460.70180.032*
C1010.9399 (5)0.8357 (4)0.6352 (3)0.0206 (11)
C1020.9874 (5)0.7845 (5)0.6737 (4)0.0270 (13)
H10A1.03540.82290.72520.032*
C1030.9670 (5)0.6803 (5)0.6395 (4)0.0310 (14)
H10B1.00160.64900.66750.037*
C1040.8969 (5)0.6209 (5)0.5653 (4)0.0293 (13)
H10C0.88390.54950.54190.035*
C1050.8459 (5)0.6670 (5)0.5257 (4)0.0310 (13)
H10D0.79630.62720.47480.037*
C1060.8676 (5)0.7722 (5)0.5607 (3)0.0277 (13)
H10E0.83140.80240.53260.033*
B1A0.9575 (5)0.9583 (5)0.6771 (4)0.0201 (13)
C71B0.0376 (4)0.6074 (4)0.2316 (3)0.0186 (11)
C72B0.0066 (5)0.6311 (4)0.2948 (3)0.0240 (12)
H72B0.03020.68710.30450.029*
C73B0.0172 (5)0.5764 (5)0.3437 (3)0.0294 (13)
H73B0.04590.59620.38660.035*
C74B0.0137 (5)0.4933 (5)0.3305 (4)0.0320 (15)
H74B0.00520.45480.36360.038*
C75B0.0566 (5)0.4667 (5)0.2700 (4)0.0308 (14)
H75B0.07870.40970.26100.037*
C76B0.0683 (5)0.5218 (5)0.2210 (4)0.0262 (13)
H76B0.09800.50120.17880.031*
C81B0.0554 (4)0.7861 (4)0.2065 (3)0.0202 (11)
C82B0.1306 (5)0.8528 (5)0.2804 (4)0.0300 (13)
H82B0.16880.82490.30950.036*
C83B0.1510 (6)0.9577 (5)0.3123 (4)0.0328 (14)
H83B0.20371.00000.36190.039*
C84B0.0968 (5)1.0012 (5)0.2735 (4)0.0321 (14)
H84B0.10941.07260.29650.038*
C85B0.0236 (6)0.9401 (5)0.2009 (4)0.0329 (14)
H85B0.01470.96900.17270.039*
C86B0.0057 (5)0.8341 (5)0.1682 (4)0.0270 (13)
H86B0.04310.79380.11720.032*
C91B0.0856 (5)0.5867 (4)0.1026 (3)0.0196 (11)
C92B0.1859 (5)0.6011 (5)0.1063 (3)0.0252 (12)
H92B0.18080.66120.14610.030*
C93B0.2949 (5)0.5316 (5)0.0544 (4)0.0315 (14)
H93B0.36140.54500.05880.038*
C94B0.3043 (5)0.4424 (5)0.0038 (4)0.0326 (14)
H94B0.37720.39470.04000.039*
C95B0.2059 (5)0.4245 (5)0.0080 (3)0.0309 (13)
H95B0.21150.36310.04660.037*
C96B0.1007 (5)0.4944 (5)0.0429 (3)0.0288 (13)
H96B0.03460.48040.03790.035*
C1110.1499 (5)0.6735 (4)0.1320 (3)0.0205 (11)
C1120.2595 (5)0.6998 (4)0.1787 (3)0.0235 (12)
H11A0.26750.70720.23110.028*
C1130.3578 (5)0.7156 (5)0.1515 (4)0.0298 (14)
H11B0.43020.73110.18470.036*
C1140.3494 (5)0.7085 (5)0.0763 (4)0.0316 (14)
H11C0.41630.72100.05790.038*
C1150.2444 (6)0.6834 (5)0.0286 (4)0.0318 (15)
H11D0.23750.67630.02370.038*
C1160.1470 (5)0.6681 (5)0.0567 (4)0.0266 (13)
H11E0.07540.65330.02290.032*
B1B0.0405 (5)0.6641 (5)0.1684 (3)0.0200 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe1A0.0190 (4)0.0166 (4)0.0192 (4)0.0096 (3)0.0089 (3)0.0085 (3)
Br1A0.0350 (3)0.0310 (3)0.0214 (3)0.0209 (2)0.0059 (2)0.0084 (2)
P1A0.0167 (6)0.0162 (6)0.0225 (7)0.0067 (5)0.0082 (5)0.0073 (5)
P2A0.0210 (7)0.0170 (7)0.0217 (7)0.0091 (6)0.0098 (6)0.0088 (6)
O1A0.042 (3)0.039 (3)0.060 (3)0.026 (2)0.030 (2)0.037 (2)
N1A0.021 (2)0.021 (2)0.021 (2)0.0121 (18)0.0104 (18)0.0087 (18)
N2A0.018 (2)0.0157 (19)0.0168 (19)0.0080 (16)0.0068 (16)0.0060 (16)
C1A0.021 (2)0.021 (2)0.020 (2)0.0103 (18)0.0055 (18)0.0068 (18)
C2A0.019 (2)0.016 (2)0.022 (2)0.0096 (18)0.0076 (18)0.0082 (17)
C3A0.020 (3)0.027 (3)0.028 (3)0.013 (2)0.015 (2)0.011 (2)
C4A0.020 (3)0.028 (3)0.033 (3)0.014 (2)0.018 (2)0.016 (2)
C5A0.025 (3)0.016 (2)0.017 (2)0.007 (2)0.005 (2)0.007 (2)
C6A0.024 (3)0.020 (3)0.022 (3)0.008 (2)0.012 (2)0.009 (2)
C7A0.028 (3)0.027 (3)0.031 (3)0.018 (2)0.017 (3)0.014 (3)
C11A0.024 (3)0.016 (2)0.025 (3)0.009 (2)0.010 (2)0.008 (2)
C12A0.033 (3)0.025 (3)0.024 (3)0.014 (2)0.008 (2)0.012 (2)
C13A0.049 (4)0.027 (3)0.022 (3)0.016 (3)0.018 (2)0.006 (2)
C14A0.042 (3)0.027 (3)0.036 (3)0.023 (3)0.025 (3)0.011 (3)
C15A0.031 (3)0.035 (3)0.036 (3)0.021 (3)0.014 (3)0.018 (3)
C16A0.031 (3)0.026 (3)0.020 (3)0.016 (2)0.009 (2)0.006 (2)
C21A0.023 (3)0.015 (2)0.024 (3)0.007 (2)0.011 (2)0.004 (2)
C22A0.028 (3)0.024 (3)0.037 (3)0.006 (2)0.008 (2)0.009 (2)
C23A0.030 (3)0.024 (3)0.054 (4)0.005 (2)0.013 (3)0.000 (3)
C24A0.050 (4)0.021 (3)0.076 (5)0.015 (3)0.046 (4)0.017 (3)
C25A0.053 (4)0.032 (3)0.054 (4)0.026 (3)0.038 (4)0.027 (3)
C26A0.031 (3)0.024 (3)0.034 (3)0.017 (2)0.016 (2)0.010 (2)
C31A0.015 (2)0.018 (2)0.017 (2)0.0055 (19)0.0030 (19)0.003 (2)
C32A0.018 (3)0.021 (3)0.024 (3)0.006 (2)0.003 (2)0.006 (2)
C33A0.020 (3)0.027 (3)0.023 (3)0.003 (2)0.002 (2)0.010 (2)
C34A0.040 (3)0.025 (3)0.026 (3)0.014 (3)0.006 (3)0.013 (3)
C35A0.037 (3)0.031 (3)0.030 (3)0.025 (3)0.007 (3)0.006 (3)
C36A0.027 (3)0.030 (3)0.026 (3)0.014 (2)0.007 (2)0.011 (2)
C41A0.017 (3)0.018 (3)0.035 (3)0.007 (2)0.010 (2)0.003 (2)
C42A0.039 (4)0.020 (3)0.055 (4)0.009 (3)0.027 (3)0.012 (3)
C43A0.038 (4)0.022 (3)0.079 (5)0.009 (3)0.037 (4)0.012 (3)
C44A0.033 (4)0.025 (3)0.061 (5)0.001 (3)0.014 (3)0.011 (3)
C45A0.028 (3)0.034 (4)0.041 (4)0.008 (3)0.002 (3)0.008 (3)
C46A0.026 (3)0.026 (3)0.038 (3)0.009 (2)0.004 (3)0.003 (3)
C51A0.024 (3)0.024 (3)0.030 (3)0.016 (2)0.013 (3)0.012 (3)
C52A0.027 (3)0.030 (3)0.037 (3)0.017 (3)0.020 (3)0.017 (3)
C53A0.033 (3)0.043 (4)0.055 (4)0.025 (3)0.022 (3)0.025 (3)
C54A0.043 (4)0.047 (4)0.062 (5)0.034 (3)0.024 (4)0.035 (4)
C55A0.035 (3)0.044 (4)0.051 (4)0.026 (3)0.018 (3)0.032 (3)
C56A0.027 (3)0.032 (3)0.037 (3)0.016 (3)0.014 (3)0.021 (3)
C61A0.036 (3)0.023 (3)0.029 (3)0.017 (3)0.017 (3)0.011 (3)
C62A0.063 (5)0.025 (3)0.040 (4)0.009 (3)0.026 (3)0.013 (3)
C63A0.078 (5)0.037 (4)0.027 (3)0.013 (3)0.022 (3)0.009 (3)
C64A0.077 (6)0.034 (4)0.040 (4)0.007 (4)0.023 (4)0.003 (3)
C65A0.047 (4)0.021 (3)0.042 (4)0.007 (3)0.016 (3)0.007 (3)
C66A0.029 (3)0.020 (3)0.027 (3)0.009 (2)0.012 (3)0.009 (2)
Fe1B0.0180 (4)0.0164 (4)0.0174 (4)0.0094 (3)0.0073 (3)0.0077 (3)
Br1B0.0299 (3)0.0314 (3)0.0186 (3)0.0178 (2)0.0042 (2)0.0075 (2)
P1B0.0169 (6)0.0157 (6)0.0196 (6)0.0066 (5)0.0072 (5)0.0071 (5)
P2B0.0189 (7)0.0153 (6)0.0200 (7)0.0096 (5)0.0087 (6)0.0080 (6)
O1B0.034 (2)0.040 (3)0.051 (3)0.015 (2)0.017 (2)0.033 (2)
N1B0.021 (2)0.021 (2)0.018 (2)0.0123 (18)0.0069 (17)0.0078 (18)
N2B0.020 (2)0.016 (2)0.018 (2)0.0096 (16)0.0051 (17)0.0049 (16)
C1B0.020 (2)0.017 (2)0.019 (2)0.0093 (17)0.0058 (18)0.0068 (17)
C2B0.018 (2)0.015 (2)0.020 (2)0.0075 (17)0.0040 (17)0.0014 (17)
C3B0.027 (3)0.025 (3)0.025 (3)0.014 (2)0.015 (2)0.011 (2)
C4B0.018 (3)0.020 (3)0.025 (3)0.007 (2)0.010 (2)0.011 (2)
C5B0.020 (2)0.014 (2)0.023 (2)0.0059 (19)0.005 (2)0.004 (2)
C6B0.022 (3)0.016 (2)0.023 (3)0.011 (2)0.009 (2)0.007 (2)
C7B0.022 (3)0.034 (3)0.023 (3)0.016 (2)0.011 (2)0.017 (3)
C11B0.020 (2)0.019 (2)0.022 (2)0.0086 (19)0.010 (2)0.0051 (19)
C12B0.026 (3)0.028 (3)0.023 (3)0.013 (2)0.006 (2)0.006 (2)
C13B0.030 (3)0.033 (3)0.023 (3)0.009 (2)0.010 (2)0.001 (2)
C14B0.046 (4)0.022 (3)0.043 (4)0.016 (3)0.028 (3)0.002 (3)
C15B0.037 (3)0.028 (3)0.047 (4)0.027 (3)0.024 (3)0.015 (3)
C16B0.020 (3)0.026 (3)0.030 (3)0.012 (2)0.008 (2)0.011 (2)
C21B0.024 (3)0.014 (2)0.031 (3)0.012 (2)0.011 (2)0.003 (2)
C22B0.019 (3)0.021 (3)0.039 (3)0.009 (2)0.007 (2)0.001 (2)
C23B0.024 (3)0.020 (3)0.071 (5)0.004 (2)0.021 (3)0.002 (3)
C24B0.044 (4)0.025 (3)0.088 (5)0.021 (3)0.050 (4)0.027 (3)
C25B0.035 (3)0.032 (3)0.059 (4)0.023 (3)0.032 (3)0.026 (3)
C26B0.024 (3)0.021 (3)0.035 (3)0.011 (2)0.017 (2)0.012 (2)
C31B0.022 (3)0.024 (3)0.026 (3)0.011 (2)0.009 (2)0.014 (3)
C32B0.017 (3)0.023 (3)0.021 (3)0.007 (2)0.004 (2)0.007 (2)
C33B0.026 (3)0.022 (3)0.020 (3)0.003 (2)0.006 (2)0.009 (2)
C34B0.037 (3)0.022 (3)0.024 (3)0.010 (3)0.001 (3)0.009 (2)
C35B0.036 (3)0.031 (3)0.031 (3)0.021 (3)0.004 (3)0.012 (3)
C36B0.023 (3)0.028 (3)0.021 (3)0.014 (2)0.008 (2)0.007 (2)
C39B0.019 (2)0.014 (2)0.018 (2)0.004 (2)0.001 (2)0.004 (2)
C41B0.016 (2)0.019 (3)0.028 (3)0.005 (2)0.007 (2)0.005 (2)
C42B0.025 (3)0.026 (3)0.034 (3)0.009 (2)0.013 (2)0.010 (3)
C43B0.035 (3)0.020 (3)0.057 (4)0.005 (3)0.022 (3)0.010 (3)
C44B0.020 (3)0.024 (3)0.053 (4)0.001 (2)0.010 (3)0.004 (3)
C45B0.031 (3)0.034 (3)0.035 (3)0.010 (3)0.007 (3)0.004 (3)
C46B0.022 (3)0.023 (3)0.026 (3)0.007 (2)0.004 (2)0.004 (2)
C52B0.029 (3)0.022 (3)0.038 (3)0.016 (2)0.013 (3)0.014 (3)
C53B0.028 (3)0.042 (4)0.047 (4)0.025 (3)0.021 (3)0.024 (3)
C54B0.034 (3)0.036 (3)0.045 (4)0.025 (3)0.012 (3)0.021 (3)
C55B0.035 (3)0.038 (3)0.037 (3)0.022 (3)0.013 (3)0.024 (3)
C56B0.029 (3)0.028 (3)0.034 (3)0.019 (3)0.014 (3)0.016 (3)
C61B0.024 (3)0.018 (3)0.018 (3)0.005 (2)0.006 (2)0.004 (2)
C62B0.044 (4)0.027 (3)0.029 (3)0.010 (3)0.025 (3)0.008 (3)
C63B0.061 (4)0.027 (3)0.028 (3)0.008 (3)0.024 (3)0.000 (3)
C64B0.049 (4)0.024 (3)0.041 (4)0.013 (3)0.018 (3)0.001 (3)
C65B0.044 (4)0.022 (3)0.034 (3)0.006 (3)0.011 (3)0.006 (3)
C66B0.026 (3)0.021 (3)0.032 (3)0.007 (2)0.012 (3)0.010 (3)
C71A0.018 (3)0.021 (3)0.017 (3)0.003 (2)0.003 (2)0.003 (2)
C72A0.024 (3)0.028 (3)0.029 (3)0.013 (2)0.012 (3)0.012 (3)
C73A0.027 (3)0.030 (3)0.045 (4)0.014 (3)0.010 (3)0.020 (3)
C74A0.024 (3)0.038 (4)0.034 (3)0.002 (3)0.003 (3)0.021 (3)
C75A0.035 (3)0.040 (4)0.017 (3)0.003 (3)0.009 (3)0.008 (3)
C76A0.030 (3)0.027 (3)0.028 (3)0.011 (3)0.010 (3)0.007 (3)
C81A0.026 (3)0.012 (2)0.022 (3)0.008 (2)0.008 (2)0.002 (2)
C82A0.035 (3)0.028 (3)0.023 (3)0.013 (3)0.008 (3)0.011 (3)
C83A0.046 (4)0.041 (4)0.029 (3)0.018 (3)0.017 (3)0.014 (3)
C84A0.038 (4)0.023 (3)0.049 (4)0.014 (3)0.028 (3)0.014 (3)
C85A0.025 (3)0.028 (3)0.038 (4)0.009 (3)0.007 (3)0.008 (3)
C86A0.032 (3)0.031 (3)0.027 (3)0.011 (3)0.010 (3)0.011 (3)
C91A0.024 (3)0.025 (3)0.018 (3)0.008 (2)0.005 (2)0.008 (2)
C92A0.028 (3)0.025 (3)0.024 (3)0.012 (2)0.002 (2)0.004 (2)
C93A0.034 (3)0.023 (3)0.024 (3)0.006 (3)0.004 (3)0.003 (2)
C94A0.024 (3)0.037 (4)0.023 (3)0.002 (3)0.003 (3)0.005 (3)
C95A0.025 (3)0.040 (4)0.033 (3)0.012 (3)0.013 (3)0.008 (3)
C96A0.025 (3)0.030 (3)0.020 (3)0.009 (2)0.010 (2)0.004 (3)
C1010.017 (3)0.021 (3)0.024 (3)0.008 (2)0.009 (2)0.007 (2)
C1020.029 (3)0.027 (3)0.027 (3)0.013 (3)0.011 (3)0.010 (3)
C1030.031 (3)0.031 (3)0.046 (4)0.020 (3)0.017 (3)0.022 (3)
C1040.026 (3)0.020 (3)0.041 (3)0.009 (2)0.018 (3)0.006 (3)
C1050.023 (3)0.029 (3)0.030 (3)0.007 (2)0.002 (2)0.003 (3)
C1060.026 (3)0.023 (3)0.028 (3)0.010 (2)0.001 (2)0.005 (2)
B1A0.021 (3)0.020 (3)0.021 (3)0.011 (2)0.007 (3)0.005 (3)
C71B0.013 (2)0.018 (3)0.019 (3)0.005 (2)0.000 (2)0.003 (2)
C72B0.025 (3)0.019 (3)0.023 (3)0.007 (2)0.007 (2)0.003 (2)
C73B0.034 (3)0.023 (3)0.025 (3)0.007 (2)0.012 (3)0.006 (2)
C74B0.034 (3)0.032 (3)0.027 (3)0.005 (3)0.009 (3)0.016 (3)
C75B0.020 (3)0.029 (3)0.048 (4)0.010 (2)0.006 (3)0.023 (3)
C76B0.020 (3)0.025 (3)0.034 (3)0.009 (2)0.008 (2)0.012 (3)
C81B0.017 (3)0.021 (3)0.023 (3)0.008 (2)0.010 (2)0.006 (2)
C82B0.029 (3)0.024 (3)0.035 (3)0.011 (3)0.006 (3)0.008 (3)
C83B0.036 (3)0.018 (3)0.033 (3)0.007 (2)0.010 (3)0.000 (2)
C84B0.033 (3)0.019 (3)0.049 (4)0.012 (2)0.023 (3)0.012 (3)
C85B0.036 (3)0.027 (3)0.047 (4)0.017 (3)0.022 (3)0.021 (3)
C86B0.024 (3)0.028 (3)0.028 (3)0.008 (2)0.009 (2)0.013 (3)
C91B0.020 (3)0.020 (3)0.022 (3)0.009 (2)0.006 (2)0.009 (2)
C92B0.024 (3)0.025 (3)0.023 (3)0.008 (2)0.007 (2)0.006 (2)
C93B0.019 (3)0.041 (4)0.025 (3)0.009 (3)0.002 (2)0.007 (3)
C94B0.023 (3)0.035 (3)0.023 (3)0.003 (3)0.002 (2)0.002 (3)
C95B0.030 (3)0.028 (3)0.024 (3)0.010 (3)0.002 (2)0.000 (2)
C96B0.027 (3)0.026 (3)0.028 (3)0.011 (2)0.006 (2)0.004 (3)
C1110.021 (3)0.016 (3)0.027 (3)0.010 (2)0.009 (2)0.008 (2)
C1120.023 (3)0.024 (3)0.023 (3)0.011 (2)0.007 (2)0.005 (2)
C1130.024 (3)0.026 (3)0.040 (4)0.012 (3)0.014 (3)0.008 (3)
C1140.028 (3)0.028 (3)0.044 (4)0.012 (3)0.021 (3)0.014 (3)
C1150.043 (4)0.030 (3)0.031 (3)0.017 (3)0.023 (3)0.014 (3)
C1160.025 (3)0.028 (3)0.029 (3)0.013 (2)0.010 (3)0.011 (3)
B1B0.019 (3)0.020 (3)0.017 (3)0.007 (2)0.003 (2)0.005 (3)
Geometric parameters (Å, º) top
Fe1A—C7A1.758 (5)C23B—H23B0.9500
Fe1A—N2A1.976 (4)C24B—C25B1.389 (9)
Fe1A—N1A2.088 (4)C24B—H24B0.9500
Fe1A—P1A2.2403 (16)C25B—C26B1.387 (7)
Fe1A—P2A2.2557 (15)C25B—H25B0.9500
Fe1A—Br1A2.4970 (9)C26B—H26B0.9500
P1A—C31A1.823 (5)C31B—C52B1.526 (8)
P1A—C4A1.827 (5)C31B—C56B1.528 (7)
P1A—C41A1.840 (6)C31B—H31A1.0000
P2A—C51A1.855 (6)C32B—C39B1.378 (7)
P2A—C6A1.857 (5)C32B—C33B1.388 (7)
P2A—C61A1.857 (6)C32B—H32B0.9500
O1A—C7A1.146 (7)C33B—C34B1.385 (9)
N1A—C3A1.489 (7)C33B—H33B0.9500
N1A—C1A1.512 (6)C34B—C35B1.386 (8)
N1A—H1A1.0000C34B—H34B0.9500
N2A—C5A1.280 (6)C35B—C36B1.388 (8)
N2A—C2A1.495 (6)C35B—H35B0.9500
C1A—C11A1.521 (7)C36B—C39B1.401 (8)
C1A—C2A1.530 (6)C36B—H36B0.9500
C1A—H1AA1.0000C41B—C46B1.390 (8)
C2A—C21A1.518 (6)C41B—C42B1.393 (8)
C2A—H2AA1.0000C42B—C43B1.392 (9)
C3A—C4A1.520 (8)C42B—H42B0.9500
C3A—H3AA0.9900C43B—C44B1.378 (10)
C3A—H3AB0.9900C43B—H43B0.9500
C4A—H4AA0.9900C44B—C45B1.385 (9)
C4A—H4AB0.9900C44B—H44B0.9500
C5A—C6A1.477 (8)C45B—C46B1.394 (9)
C5A—H5AA0.9500C45B—H45B0.9500
C6A—H6AA0.9900C46B—H46B0.9500
C6A—H6AB0.9900C52B—C53B1.539 (9)
C11A—C16A1.382 (8)C52B—H52C0.9900
C11A—C12A1.388 (7)C52B—H52D0.9900
C12A—C13A1.381 (7)C53B—C54B1.525 (8)
C12A—H12A0.9500C53B—H53C0.9900
C13A—C14A1.354 (9)C53B—H53D0.9900
C13A—H13A0.9500C54B—C55B1.504 (9)
C14A—C15A1.395 (9)C54B—H54C0.9900
C14A—H14A0.9500C54B—H54D0.9900
C15A—C16A1.383 (8)C55B—C56B1.527 (8)
C15A—H15A0.9500C55B—H55C0.9900
C16A—H16A0.9500C55B—H55D0.9900
C21A—C22A1.381 (8)C56B—H56C0.9900
C21A—C26A1.391 (8)C56B—H56D0.9900
C22A—C23A1.389 (7)C61B—C66B1.525 (7)
C22A—H22A0.9500C61B—C62B1.552 (7)
C23A—C24A1.368 (9)C61B—H61B1.0000
C23A—H23A0.9500C62B—C63B1.529 (9)
C24A—C25A1.382 (10)C62B—H62C0.9900
C24A—H24A0.9500C62B—H62D0.9900
C25A—C26A1.396 (8)C63B—C64B1.497 (9)
C25A—H25A0.9500C63B—H63C0.9900
C26A—H26A0.9500C63B—H63D0.9900
C31A—C36A1.394 (8)C64B—C65B1.509 (9)
C31A—C32A1.409 (7)C64B—H64C0.9900
C32A—C33A1.379 (8)C64B—H64D0.9900
C32A—H32A0.9500C65B—C66B1.538 (9)
C33A—C34A1.378 (9)C65B—H65C0.9900
C33A—H33A0.9500C65B—H65D0.9900
C34A—C35A1.362 (8)C66B—H66C0.9900
C34A—H34A0.9500C66B—H66D0.9900
C35A—C36A1.392 (8)C71A—C72A1.399 (8)
C35A—H35A0.9500C71A—C76A1.403 (8)
C36A—H36A0.9500C71A—B1A1.650 (8)
C41A—C42A1.385 (8)C72A—C73A1.390 (8)
C41A—C46A1.391 (9)C72A—H72A0.9500
C42A—C43A1.403 (9)C73A—C74A1.389 (9)
C42A—H42A0.9500C73A—H73A0.9500
C43A—C44A1.371 (11)C74A—C75A1.379 (10)
C43A—H43A0.9500C74A—H74A0.9500
C44A—C45A1.372 (10)C75A—C76A1.394 (8)
C44A—H44A0.9500C75A—H75A0.9500
C45A—C46A1.392 (9)C76A—H76A0.9500
C45A—H45A0.9500C81A—C82A1.404 (8)
C46A—H46A0.9500C81A—C86A1.404 (8)
C51A—C56A1.535 (7)C81A—B1A1.647 (8)
C51A—C52A1.540 (7)C82A—C83A1.380 (9)
C51A—H51A1.0000C82A—H82A0.9500
C52A—C53A1.516 (9)C83A—C84A1.397 (10)
C52A—H52A0.9900C83A—H83A0.9500
C52A—H52B0.9900C84A—C85A1.375 (9)
C53A—C54A1.514 (9)C84A—H84A0.9500
C53A—H53A0.9900C85A—C86A1.379 (8)
C53A—H53B0.9900C85A—H85A0.9500
C54A—C55A1.524 (9)C86A—H86A0.9500
C54A—H54A0.9900C91A—C92A1.395 (8)
C54A—H54B0.9900C91A—C96A1.411 (8)
C55A—C56A1.521 (9)C91A—B1A1.634 (9)
C55A—H55A0.9900C92A—C93A1.402 (8)
C55A—H55B0.9900C92A—H92A0.9500
C56A—H56A0.9900C93A—C94A1.380 (9)
C56A—H56B0.9900C93A—H93A0.9500
C61A—C62A1.498 (8)C94A—C95A1.373 (9)
C61A—C66A1.540 (7)C94A—H94A0.9500
C61A—H61A1.0000C95A—C96A1.380 (9)
C62A—C63A1.543 (10)C95A—H95A0.9500
C62A—H62A0.9900C96A—H96A0.9500
C62A—H62B0.9900C101—C1061.399 (8)
C63A—C64A1.524 (10)C101—C1021.404 (8)
C63A—H63A0.9900C101—B1A1.654 (8)
C63A—H63B0.9900C102—C1031.381 (9)
C64A—C65A1.487 (9)C102—H10A0.9500
C64A—H64A0.9900C103—C1041.379 (9)
C64A—H64B0.9900C103—H10B0.9500
C65A—C66A1.519 (9)C104—C1051.380 (9)
C65A—H65A0.9900C104—H10C0.9500
C65A—H65B0.9900C105—C1061.391 (9)
C66A—H66A0.9900C105—H10D0.9500
C66A—H66B0.9900C106—H10E0.9500
Fe1B—C7B1.757 (5)C71B—C72B1.402 (8)
Fe1B—N2B1.990 (4)C71B—C76B1.410 (8)
Fe1B—N1B2.071 (4)C71B—B1B1.640 (8)
Fe1B—P1B2.2462 (16)C72B—C73B1.379 (8)
Fe1B—P2B2.2601 (15)C72B—H72B0.9500
Fe1B—Br1B2.5183 (9)C73B—C74B1.375 (9)
P1B—C39B1.822 (5)C73B—H73B0.9500
P1B—C4B1.832 (5)C74B—C75B1.356 (9)
P1B—C41B1.842 (6)C74B—H74B0.9500
P2B—C31B1.853 (6)C75B—C76B1.386 (8)
P2B—C61B1.854 (6)C75B—H75B0.9500
P2B—C6B1.855 (5)C76B—H76B0.9500
O1B—C7B1.146 (7)C81B—C86B1.379 (8)
N1B—C3B1.508 (7)C81B—C82B1.408 (8)
N1B—C1B1.521 (6)C81B—B1B1.648 (8)
N1B—H1B1.0000C82B—C83B1.386 (9)
N2B—C5B1.266 (6)C82B—H82B0.9500
N2B—C2B1.498 (6)C83B—C84B1.364 (9)
C1B—C2B1.518 (6)C83B—H83B0.9500
C1B—C11B1.523 (7)C84B—C85B1.373 (10)
C1B—H1BA1.0000C84B—H84B0.9500
C2B—C21B1.502 (6)C85B—C86B1.411 (9)
C2B—H2BA1.0000C85B—H85B0.9500
C3B—C4B1.532 (8)C86B—H86B0.9500
C3B—H3BA0.9900C91B—C92B1.381 (8)
C3B—H3BB0.9900C91B—C96B1.416 (8)
C4B—H4BA0.9900C91B—B1B1.656 (8)
C4B—H4BB0.9900C92B—C93B1.402 (8)
C5B—C6B1.494 (7)C92B—H92B0.9500
C5B—H5BA0.9500C93B—C94B1.394 (9)
C6B—H6BA0.9900C93B—H93B0.9500
C6B—H6BB0.9900C94B—C95B1.384 (9)
C11B—C12B1.380 (7)C94B—H94B0.9500
C11B—C16B1.394 (8)C95B—C96B1.365 (8)
C12B—C13B1.384 (7)C95B—H95B0.9500
C12B—H12B0.9500C96B—H96B0.9500
C13B—C14B1.380 (9)C111—C1161.398 (8)
C13B—H13B0.9500C111—C1121.399 (8)
C14B—C15B1.373 (10)C111—B1B1.630 (8)
C14B—H14B0.9500C112—C1131.399 (8)
C15B—C16B1.387 (8)C112—H11A0.9500
C15B—H15B0.9500C113—C1141.380 (9)
C16B—H16B0.9500C113—H11B0.9500
C21B—C26B1.395 (8)C114—C1151.365 (10)
C21B—C22B1.401 (7)C114—H11C0.9500
C22B—C23B1.397 (8)C115—C1161.398 (8)
C22B—H22B0.9500C115—H11D0.9500
C23B—C24B1.366 (10)C116—H11E0.9500
C7A—Fe1A—N2A176.0 (2)C12B—C13B—H13B119.9
C7A—Fe1A—N1A98.6 (2)C15B—C14B—C13B120.6 (6)
N2A—Fe1A—N1A82.10 (16)C15B—C14B—H14B119.7
C7A—Fe1A—P1A88.3 (2)C13B—C14B—H14B119.7
N2A—Fe1A—P1A95.73 (13)C14B—C15B—C16B119.4 (6)
N1A—Fe1A—P1A82.94 (13)C14B—C15B—H15B120.3
C7A—Fe1A—P2A94.01 (18)C16B—C15B—H15B120.3
N2A—Fe1A—P2A84.82 (13)C15B—C16B—C11B120.4 (6)
N1A—Fe1A—P2A165.62 (12)C15B—C16B—H16B119.8
P1A—Fe1A—P2A104.36 (6)C11B—C16B—H16B119.8
C7A—Fe1A—Br1A87.5 (2)C26B—C21B—C22B118.6 (5)
N2A—Fe1A—Br1A88.58 (13)C26B—C21B—C2B121.6 (5)
N1A—Fe1A—Br1A84.39 (13)C22B—C21B—C2B119.6 (5)
P1A—Fe1A—Br1A165.92 (5)C23B—C22B—C21B120.1 (5)
P2A—Fe1A—Br1A89.35 (5)C23B—C22B—H22B120.0
C31A—P1A—C4A105.0 (3)C21B—C22B—H22B120.0
C31A—P1A—C41A102.0 (3)C24B—C23B—C22B120.7 (6)
C4A—P1A—C41A104.3 (3)C24B—C23B—H23B119.7
C31A—P1A—Fe1A117.17 (17)C22B—C23B—H23B119.7
C4A—P1A—Fe1A97.4 (2)C23B—C24B—C25B119.8 (5)
C41A—P1A—Fe1A127.98 (19)C23B—C24B—H24B120.1
C51A—P2A—C6A102.4 (3)C25B—C24B—H24B120.1
C51A—P2A—C61A109.0 (3)C26B—C25B—C24B120.4 (6)
C6A—P2A—C61A106.7 (2)C26B—C25B—H25B119.8
C51A—P2A—Fe1A118.24 (18)C24B—C25B—H25B119.8
C6A—P2A—Fe1A99.76 (18)C25B—C26B—C21B120.4 (5)
C61A—P2A—Fe1A118.2 (2)C25B—C26B—H26B119.8
C3A—N1A—C1A114.9 (4)C21B—C26B—H26B119.8
C3A—N1A—Fe1A117.9 (3)C52B—C31B—C56B111.6 (5)
C1A—N1A—Fe1A107.6 (3)C52B—C31B—P2B115.3 (4)
C3A—N1A—H1A105.1C56B—C31B—P2B115.6 (4)
C1A—N1A—H1A105.1C52B—C31B—H31A104.2
Fe1A—N1A—H1A105.1C56B—C31B—H31A104.2
C5A—N2A—C2A121.2 (4)P2B—C31B—H31A104.2
C5A—N2A—Fe1A123.2 (4)C39B—C32B—C33B120.5 (5)
C2A—N2A—Fe1A115.5 (3)C39B—C32B—H32B119.7
N1A—C1A—C11A115.6 (4)C33B—C32B—H32B119.7
N1A—C1A—C2A107.6 (3)C34B—C33B—C32B120.2 (5)
C11A—C1A—C2A114.2 (4)C34B—C33B—H33B119.9
N1A—C1A—H1AA106.2C32B—C33B—H33B119.9
C11A—C1A—H1AA106.2C33B—C34B—C35B119.9 (5)
C2A—C1A—H1AA106.2C33B—C34B—H34B120.0
N2A—C2A—C21A113.4 (4)C35B—C34B—H34B120.0
N2A—C2A—C1A105.1 (3)C34B—C35B—C36B119.7 (6)
C21A—C2A—C1A114.6 (4)C34B—C35B—H35B120.1
N2A—C2A—H2AA107.8C36B—C35B—H35B120.1
C21A—C2A—H2AA107.8C35B—C36B—C39B120.4 (5)
C1A—C2A—H2AA107.8C35B—C36B—H36B119.8
N1A—C3A—C4A111.1 (4)C39B—C36B—H36B119.8
N1A—C3A—H3AA109.4C32B—C39B—C36B119.1 (5)
C4A—C3A—H3AA109.4C32B—C39B—P1B119.2 (4)
N1A—C3A—H3AB109.4C36B—C39B—P1B121.6 (4)
C4A—C3A—H3AB109.4C46B—C41B—C42B118.9 (5)
H3AA—C3A—H3AB108.0C46B—C41B—P1B121.3 (4)
C3A—C4A—P1A107.6 (3)C42B—C41B—P1B119.6 (4)
C3A—C4A—H4AA110.2C43B—C42B—C41B120.0 (6)
P1A—C4A—H4AA110.2C43B—C42B—H42B120.0
C3A—C4A—H4AB110.2C41B—C42B—H42B120.0
P1A—C4A—H4AB110.2C44B—C43B—C42B120.6 (6)
H4AA—C4A—H4AB108.5C44B—C43B—H43B119.7
N2A—C5A—C6A121.3 (4)C42B—C43B—H43B119.7
N2A—C5A—H5AA119.4C43B—C44B—C45B119.9 (6)
C6A—C5A—H5AA119.4C43B—C44B—H44B120.0
C5A—C6A—P2A110.3 (3)C45B—C44B—H44B120.0
C5A—C6A—H6AA109.6C44B—C45B—C46B119.7 (6)
P2A—C6A—H6AA109.6C44B—C45B—H45B120.1
C5A—C6A—H6AB109.6C46B—C45B—H45B120.1
P2A—C6A—H6AB109.6C41B—C46B—C45B120.8 (5)
H6AA—C6A—H6AB108.1C41B—C46B—H46B119.6
O1A—C7A—Fe1A179.4 (6)C45B—C46B—H46B119.6
C16A—C11A—C12A118.3 (5)C31B—C52B—C53B110.6 (5)
C16A—C11A—C1A124.3 (5)C31B—C52B—H52C109.5
C12A—C11A—C1A117.4 (5)C53B—C52B—H52C109.5
C13A—C12A—C11A121.0 (5)C31B—C52B—H52D109.5
C13A—C12A—H12A119.5C53B—C52B—H52D109.5
C11A—C12A—H12A119.5H52C—C52B—H52D108.1
C14A—C13A—C12A120.5 (6)C54B—C53B—C52B112.3 (5)
C14A—C13A—H13A119.8C54B—C53B—H53C109.1
C12A—C13A—H13A119.8C52B—C53B—H53C109.1
C13A—C14A—C15A119.7 (6)C54B—C53B—H53D109.1
C13A—C14A—H14A120.1C52B—C53B—H53D109.1
C15A—C14A—H14A120.1H53C—C53B—H53D107.9
C16A—C15A—C14A119.8 (6)C55B—C54B—C53B111.6 (5)
C16A—C15A—H15A120.1C55B—C54B—H54C109.3
C14A—C15A—H15A120.1C53B—C54B—H54C109.3
C11A—C16A—C15A120.7 (5)C55B—C54B—H54D109.3
C11A—C16A—H16A119.7C53B—C54B—H54D109.3
C15A—C16A—H16A119.7H54C—C54B—H54D108.0
C22A—C21A—C26A119.4 (5)C54B—C55B—C56B111.7 (5)
C22A—C21A—C2A121.4 (5)C54B—C55B—H55C109.3
C26A—C21A—C2A119.1 (5)C56B—C55B—H55C109.3
C21A—C22A—C23A120.1 (5)C54B—C55B—H55D109.3
C21A—C22A—H22A120.0C56B—C55B—H55D109.3
C23A—C22A—H22A120.0H55C—C55B—H55D107.9
C24A—C23A—C22A120.2 (6)C55B—C56B—C31B110.8 (5)
C24A—C23A—H23A119.9C55B—C56B—H56C109.5
C22A—C23A—H23A119.9C31B—C56B—H56C109.5
C23A—C24A—C25A120.9 (5)C55B—C56B—H56D109.5
C23A—C24A—H24A119.5C31B—C56B—H56D109.5
C25A—C24A—H24A119.5H56C—C56B—H56D108.1
C24A—C25A—C26A118.9 (6)C66B—C61B—C62B110.6 (5)
C24A—C25A—H25A120.6C66B—C61B—P2B112.3 (4)
C26A—C25A—H25A120.6C62B—C61B—P2B116.2 (4)
C21A—C26A—C25A120.4 (6)C66B—C61B—H61B105.6
C21A—C26A—H26A119.8C62B—C61B—H61B105.6
C25A—C26A—H26A119.8P2B—C61B—H61B105.6
C36A—C31A—C32A118.3 (5)C63B—C62B—C61B110.1 (5)
C36A—C31A—P1A122.9 (4)C63B—C62B—H62C109.6
C32A—C31A—P1A118.8 (4)C61B—C62B—H62C109.6
C33A—C32A—C31A120.4 (5)C63B—C62B—H62D109.6
C33A—C32A—H32A119.8C61B—C62B—H62D109.6
C31A—C32A—H32A119.8H62C—C62B—H62D108.1
C34A—C33A—C32A120.3 (5)C64B—C63B—C62B112.0 (6)
C34A—C33A—H33A119.8C64B—C63B—H63C109.2
C32A—C33A—H33A119.8C62B—C63B—H63C109.2
C35A—C34A—C33A120.2 (5)C64B—C63B—H63D109.2
C35A—C34A—H34A119.9C62B—C63B—H63D109.2
C33A—C34A—H34A119.9H63C—C63B—H63D107.9
C34A—C35A—C36A120.7 (6)C63B—C64B—C65B111.9 (6)
C34A—C35A—H35A119.6C63B—C64B—H64C109.2
C36A—C35A—H35A119.6C65B—C64B—H64C109.2
C35A—C36A—C31A120.1 (5)C63B—C64B—H64D109.2
C35A—C36A—H36A120.0C65B—C64B—H64D109.2
C31A—C36A—H36A120.0H64C—C64B—H64D107.9
C42A—C41A—C46A119.3 (6)C64B—C65B—C66B111.3 (5)
C42A—C41A—P1A119.4 (5)C64B—C65B—H65C109.4
C46A—C41A—P1A121.3 (4)C66B—C65B—H65C109.4
C41A—C42A—C43A120.1 (7)C64B—C65B—H65D109.4
C41A—C42A—H42A119.9C66B—C65B—H65D109.4
C43A—C42A—H42A119.9H65C—C65B—H65D108.0
C44A—C43A—C42A119.4 (6)C61B—C66B—C65B111.1 (5)
C44A—C43A—H43A120.3C61B—C66B—H66C109.4
C42A—C43A—H43A120.3C65B—C66B—H66C109.4
C43A—C44A—C45A121.3 (7)C61B—C66B—H66D109.4
C43A—C44A—H44A119.4C65B—C66B—H66D109.4
C45A—C44A—H44A119.4H66C—C66B—H66D108.0
C44A—C45A—C46A119.5 (7)C72A—C71A—C76A115.2 (5)
C44A—C45A—H45A120.3C72A—C71A—B1A122.5 (5)
C46A—C45A—H45A120.3C76A—C71A—B1A121.9 (5)
C41A—C46A—C45A120.4 (6)C73A—C72A—C71A123.0 (5)
C41A—C46A—H46A119.8C73A—C72A—H72A118.5
C45A—C46A—H46A119.8C71A—C72A—H72A118.5
C56A—C51A—C52A110.7 (5)C74A—C73A—C72A119.8 (6)
C56A—C51A—P2A115.1 (4)C74A—C73A—H73A120.1
C52A—C51A—P2A115.9 (4)C72A—C73A—H73A120.1
C56A—C51A—H51A104.6C75A—C74A—C73A119.1 (5)
C52A—C51A—H51A104.6C75A—C74A—H74A120.4
P2A—C51A—H51A104.6C73A—C74A—H74A120.4
C53A—C52A—C51A111.4 (5)C74A—C75A—C76A120.2 (6)
C53A—C52A—H52A109.4C74A—C75A—H75A119.9
C51A—C52A—H52A109.4C76A—C75A—H75A119.9
C53A—C52A—H52B109.4C75A—C76A—C71A122.6 (6)
C51A—C52A—H52B109.4C75A—C76A—H76A118.7
H52A—C52A—H52B108.0C71A—C76A—H76A118.7
C54A—C53A—C52A111.6 (5)C82A—C81A—C86A114.7 (5)
C54A—C53A—H53A109.3C82A—C81A—B1A123.5 (5)
C52A—C53A—H53A109.3C86A—C81A—B1A121.5 (5)
C54A—C53A—H53B109.3C83A—C82A—C81A122.6 (6)
C52A—C53A—H53B109.3C83A—C82A—H82A118.7
H53A—C53A—H53B108.0C81A—C82A—H82A118.7
C53A—C54A—C55A111.2 (5)C82A—C83A—C84A120.5 (6)
C53A—C54A—H54A109.4C82A—C83A—H83A119.7
C55A—C54A—H54A109.4C84A—C83A—H83A119.8
C53A—C54A—H54B109.4C85A—C84A—C83A118.5 (6)
C55A—C54A—H54B109.4C85A—C84A—H84A120.8
H54A—C54A—H54B108.0C83A—C84A—H84A120.8
C56A—C55A—C54A111.2 (6)C84A—C85A—C86A120.3 (6)
C56A—C55A—H55A109.4C84A—C85A—H85A119.9
C54A—C55A—H55A109.4C86A—C85A—H85A119.9
C56A—C55A—H55B109.4C85A—C86A—C81A123.4 (6)
C54A—C55A—H55B109.4C85A—C86A—H86A118.3
H55A—C55A—H55B108.0C81A—C86A—H86A118.3
C55A—C56A—C51A110.6 (5)C92A—C91A—C96A115.0 (5)
C55A—C56A—H56A109.5C92A—C91A—B1A121.6 (5)
C51A—C56A—H56A109.5C96A—C91A—B1A123.0 (5)
C55A—C56A—H56B109.5C91A—C92A—C93A122.6 (6)
C51A—C56A—H56B109.5C91A—C92A—H92A118.7
H56A—C56A—H56B108.1C93A—C92A—H92A118.7
C62A—C61A—C66A110.9 (5)C94A—C93A—C92A120.1 (6)
C62A—C61A—P2A118.5 (5)C94A—C93A—H93A120.0
C66A—C61A—P2A111.2 (4)C92A—C93A—H93A120.0
C62A—C61A—H61A105.0C95A—C94A—C93A118.7 (6)
C66A—C61A—H61A105.0C95A—C94A—H94A120.6
P2A—C61A—H61A105.0C93A—C94A—H94A120.6
C61A—C62A—C63A110.6 (6)C94A—C95A—C96A121.1 (6)
C61A—C62A—H62A109.5C94A—C95A—H95A119.5
C63A—C62A—H62A109.5C96A—C95A—H95A119.5
C61A—C62A—H62B109.5C95A—C96A—C91A122.5 (6)
C63A—C62A—H62B109.5C95A—C96A—H96A118.8
H62A—C62A—H62B108.1C91A—C96A—H96A118.8
C64A—C63A—C62A110.9 (6)C106—C101—C102114.8 (5)
C64A—C63A—H63A109.4C106—C101—B1A122.1 (5)
C62A—C63A—H63A109.4C102—C101—B1A122.9 (5)
C64A—C63A—H63B109.4C103—C102—C101122.4 (6)
C62A—C63A—H63B109.4C103—C102—H10A118.8
H63A—C63A—H63B108.0C101—C102—H10A118.8
C65A—C64A—C63A110.8 (6)C104—C103—C102121.0 (6)
C65A—C64A—H64A109.5C104—C103—H10B119.5
C63A—C64A—H64A109.5C102—C103—H10B119.5
C65A—C64A—H64B109.5C103—C104—C105118.8 (6)
C63A—C64A—H64B109.5C103—C104—H10C120.6
H64A—C64A—H64B108.1C105—C104—H10C120.6
C64A—C65A—C66A112.5 (6)C104—C105—C106119.6 (6)
C64A—C65A—H65A109.1C104—C105—H10D120.2
C66A—C65A—H65A109.1C106—C105—H10D120.2
C64A—C65A—H65B109.1C105—C106—C101123.4 (6)
C66A—C65A—H65B109.1C105—C106—H10E118.3
H65A—C65A—H65B107.8C101—C106—H10E118.3
C65A—C66A—C61A111.8 (5)C91A—B1A—C81A112.4 (4)
C65A—C66A—H66A109.2C91A—B1A—C71A103.0 (4)
C61A—C66A—H66A109.2C81A—B1A—C71A111.7 (5)
C65A—C66A—H66B109.2C91A—B1A—C101114.0 (5)
C61A—C66A—H66B109.2C81A—B1A—C101104.7 (4)
H66A—C66A—H66B107.9C71A—B1A—C101111.2 (4)
C7B—Fe1B—N2B171.5 (2)C72B—C71B—C76B114.6 (5)
C7B—Fe1B—N1B98.9 (2)C72B—C71B—B1B123.7 (5)
N2B—Fe1B—N1B82.35 (17)C76B—C71B—B1B121.4 (5)
C7B—Fe1B—P1B87.17 (19)C73B—C72B—C71B122.8 (6)
N2B—Fe1B—P1B101.30 (13)C73B—C72B—H72B118.6
N1B—Fe1B—P1B80.18 (13)C71B—C72B—H72B118.6
C7B—Fe1B—P2B95.29 (19)C74B—C73B—C72B120.2 (5)
N2B—Fe1B—P2B83.33 (13)C74B—C73B—H73B119.9
N1B—Fe1B—P2B165.68 (12)C72B—C73B—H73B119.9
P1B—Fe1B—P2B102.70 (6)C75B—C74B—C73B119.5 (5)
C7B—Fe1B—Br1B85.08 (19)C75B—C74B—H74B120.2
N2B—Fe1B—Br1B86.68 (13)C73B—C74B—H74B120.2
N1B—Fe1B—Br1B84.78 (13)C74B—C75B—C76B120.6 (6)
P1B—Fe1B—Br1B161.80 (5)C74B—C75B—H75B119.7
P2B—Fe1B—Br1B94.40 (4)C76B—C75B—H75B119.7
C39B—P1B—C4B105.9 (3)C75B—C76B—C71B122.3 (6)
C39B—P1B—C41B102.0 (2)C75B—C76B—H76B118.8
C4B—P1B—C41B101.4 (2)C71B—C76B—H76B118.8
C39B—P1B—Fe1B118.49 (17)C86B—C81B—C82B114.5 (5)
C4B—P1B—Fe1B98.80 (19)C86B—C81B—B1B124.3 (5)
C41B—P1B—Fe1B127.01 (19)C82B—C81B—B1B120.9 (5)
C31B—P2B—C61B109.5 (3)C83B—C82B—C81B122.5 (6)
C31B—P2B—C6B103.1 (2)C83B—C82B—H82B118.7
C61B—P2B—C6B104.4 (2)C81B—C82B—H82B118.7
C31B—P2B—Fe1B116.34 (18)C84B—C83B—C82B121.1 (6)
C61B—P2B—Fe1B119.65 (19)C84B—C83B—H83B119.4
C6B—P2B—Fe1B101.25 (17)C82B—C83B—H83B119.4
C3B—N1B—C1B111.0 (4)C83B—C84B—C85B118.9 (6)
C3B—N1B—Fe1B117.4 (3)C83B—C84B—H84B120.6
C1B—N1B—Fe1B109.7 (3)C85B—C84B—H84B120.6
C3B—N1B—H1B106.0C84B—C85B—C86B119.5 (6)
C1B—N1B—H1B106.0C84B—C85B—H85B120.3
Fe1B—N1B—H1B106.0C86B—C85B—H85B120.3
C5B—N2B—C2B119.3 (4)C81B—C86B—C85B123.5 (6)
C5B—N2B—Fe1B124.9 (4)C81B—C86B—H86B118.3
C2B—N2B—Fe1B114.1 (3)C85B—C86B—H86B118.3
C2B—C1B—N1B107.9 (3)C92B—C91B—C96B115.0 (5)
C2B—C1B—C11B112.9 (4)C92B—C91B—B1B122.8 (5)
N1B—C1B—C11B112.0 (4)C96B—C91B—B1B121.9 (5)
C2B—C1B—H1BA108.0C91B—C92B—C93B123.3 (6)
N1B—C1B—H1BA108.0C91B—C92B—H92B118.4
C11B—C1B—H1BA108.0C93B—C92B—H92B118.4
N2B—C2B—C21B114.0 (4)C94B—C93B—C92B119.2 (6)
N2B—C2B—C1B106.3 (3)C94B—C93B—H93B120.4
C21B—C2B—C1B114.8 (4)C92B—C93B—H93B120.4
N2B—C2B—H2BA107.1C95B—C94B—C93B119.0 (6)
C21B—C2B—H2BA107.1C95B—C94B—H94B120.5
C1B—C2B—H2BA107.1C93B—C94B—H94B120.5
N1B—C3B—C4B111.3 (4)C96B—C95B—C94B120.5 (6)
N1B—C3B—H3BA109.4C96B—C95B—H95B119.8
C4B—C3B—H3BA109.4C94B—C95B—H95B119.8
N1B—C3B—H3BB109.4C95B—C96B—C91B123.1 (6)
C4B—C3B—H3BB109.4C95B—C96B—H96B118.5
H3BA—C3B—H3BB108.0C91B—C96B—H96B118.5
C3B—C4B—P1B111.2 (3)C116—C111—C112114.8 (5)
C3B—C4B—H4BA109.4C116—C111—B1B124.4 (5)
P1B—C4B—H4BA109.4C112—C111—B1B120.5 (5)
C3B—C4B—H4BB109.4C113—C112—C111122.7 (5)
P1B—C4B—H4BB109.4C113—C112—H11A118.6
H4BA—C4B—H4BB108.0C111—C112—H11A118.6
N2B—C5B—C6B120.6 (5)C114—C113—C112119.8 (6)
N2B—C5B—H5BA119.7C114—C113—H11B120.1
C6B—C5B—H5BA119.7C112—C113—H11B120.1
C5B—C6B—P2B108.9 (3)C115—C114—C113119.6 (5)
C5B—C6B—H6BA109.9C115—C114—H11C120.2
P2B—C6B—H6BA109.9C113—C114—H11C120.2
C5B—C6B—H6BB109.9C114—C115—C116119.9 (6)
P2B—C6B—H6BB109.9C114—C115—H11D120.1
H6BA—C6B—H6BB108.3C116—C115—H11D120.1
O1B—C7B—Fe1B178.5 (6)C111—C116—C115123.1 (6)
C12B—C11B—C16B119.4 (5)C111—C116—H11E118.4
C12B—C11B—C1B121.0 (5)C115—C116—H11E118.4
C16B—C11B—C1B119.5 (5)C111—B1B—C71B112.9 (5)
C11B—C12B—C13B120.0 (5)C111—B1B—C81B104.5 (4)
C11B—C12B—H12B120.0C71B—B1B—C81B112.3 (4)
C13B—C12B—H12B120.0C111—B1B—C91B112.0 (4)
C14B—C13B—C12B120.2 (6)C71B—B1B—C91B102.8 (4)
C14B—C13B—H13B119.9C81B—B1B—C91B112.6 (5)
C3A—N1A—C1A—C11A39.4 (6)C33B—C34B—C35B—C36B1.6 (9)
Fe1A—N1A—C1A—C11A172.8 (3)C34B—C35B—C36B—C39B1.6 (9)
C3A—N1A—C1A—C2A89.7 (5)C33B—C32B—C39B—C36B2.4 (8)
Fe1A—N1A—C1A—C2A43.7 (4)C33B—C32B—C39B—P1B174.7 (4)
C5A—N2A—C2A—C21A15.0 (6)C35B—C36B—C39B—C32B0.4 (8)
Fe1A—N2A—C2A—C21A160.7 (3)C35B—C36B—C39B—P1B176.6 (5)
C5A—N2A—C2A—C1A140.9 (5)C4B—P1B—C39B—C32B175.8 (4)
Fe1A—N2A—C2A—C1A34.7 (4)C41B—P1B—C39B—C32B78.5 (5)
N1A—C1A—C2A—N2A50.1 (4)Fe1B—P1B—C39B—C32B66.2 (5)
C11A—C1A—C2A—N2A179.9 (4)C4B—P1B—C39B—C36B7.3 (5)
N1A—C1A—C2A—C21A175.2 (4)C41B—P1B—C39B—C36B98.4 (5)
C11A—C1A—C2A—C21A55.0 (5)Fe1B—P1B—C39B—C36B116.9 (4)
C1A—N1A—C3A—C4A142.1 (4)C39B—P1B—C41B—C46B13.1 (5)
Fe1A—N1A—C3A—C4A13.6 (5)C4B—P1B—C41B—C46B122.3 (5)
N1A—C3A—C4A—P1A43.0 (5)Fe1B—P1B—C41B—C46B127.3 (4)
C31A—P1A—C4A—C3A71.2 (4)C39B—P1B—C41B—C42B163.7 (5)
C41A—P1A—C4A—C3A178.1 (4)C4B—P1B—C41B—C42B54.5 (5)
Fe1A—P1A—C4A—C3A49.6 (4)Fe1B—P1B—C41B—C42B55.9 (5)
C2A—N2A—C5A—C6A179.5 (5)C46B—C41B—C42B—C43B1.0 (9)
Fe1A—N2A—C5A—C6A5.2 (7)P1B—C41B—C42B—C43B177.8 (5)
N2A—C5A—C6A—P2A1.4 (7)C41B—C42B—C43B—C44B1.8 (9)
C51A—P2A—C6A—C5A127.7 (4)C42B—C43B—C44B—C45B1.6 (10)
C61A—P2A—C6A—C5A117.8 (4)C43B—C44B—C45B—C46B0.5 (10)
Fe1A—P2A—C6A—C5A5.7 (4)C42B—C41B—C46B—C45B0.1 (8)
N1A—C1A—C11A—C16A84.0 (6)P1B—C41B—C46B—C45B176.8 (5)
C2A—C1A—C11A—C16A41.8 (7)C44B—C45B—C46B—C41B0.3 (9)
N1A—C1A—C11A—C12A96.8 (5)C56B—C31B—C52B—C53B54.6 (7)
C2A—C1A—C11A—C12A137.5 (5)P2B—C31B—C52B—C53B170.9 (4)
C16A—C11A—C12A—C13A1.5 (8)C31B—C52B—C53B—C54B53.3 (7)
C1A—C11A—C12A—C13A179.2 (5)C52B—C53B—C54B—C55B53.8 (8)
C11A—C12A—C13A—C14A0.7 (8)C53B—C54B—C55B—C56B54.9 (8)
C12A—C13A—C14A—C15A0.4 (9)C54B—C55B—C56B—C31B56.2 (7)
C13A—C14A—C15A—C16A0.9 (9)C52B—C31B—C56B—C55B56.3 (7)
C12A—C11A—C16A—C15A2.0 (8)P2B—C31B—C56B—C55B169.4 (4)
C1A—C11A—C16A—C15A178.8 (5)C31B—P2B—C61B—C66B53.3 (5)
C14A—C15A—C16A—C11A1.7 (8)C6B—P2B—C61B—C66B163.2 (4)
N2A—C2A—C21A—C22A76.5 (6)Fe1B—P2B—C61B—C66B84.6 (4)
C1A—C2A—C21A—C22A44.1 (7)C31B—P2B—C61B—C62B75.5 (5)
N2A—C2A—C21A—C26A100.0 (5)C6B—P2B—C61B—C62B34.3 (5)
C1A—C2A—C21A—C26A139.3 (5)Fe1B—P2B—C61B—C62B146.5 (4)
C26A—C21A—C22A—C23A0.6 (8)C66B—C61B—C62B—C63B55.4 (7)
C2A—C21A—C22A—C23A175.9 (5)P2B—C61B—C62B—C63B175.0 (5)
C21A—C22A—C23A—C24A0.3 (9)C61B—C62B—C63B—C64B55.8 (8)
C22A—C23A—C24A—C25A1.4 (9)C62B—C63B—C64B—C65B56.3 (9)
C23A—C24A—C25A—C26A1.5 (9)C63B—C64B—C65B—C66B55.4 (8)
C22A—C21A—C26A—C25A0.5 (8)C62B—C61B—C66B—C65B55.5 (7)
C2A—C21A—C26A—C25A176.1 (5)P2B—C61B—C66B—C65B172.9 (4)
C24A—C25A—C26A—C21A0.6 (8)C64B—C65B—C66B—C61B55.3 (7)
C4A—P1A—C31A—C36A12.6 (5)C76A—C71A—C72A—C73A1.0 (9)
C41A—P1A—C31A—C36A96.0 (5)B1A—C71A—C72A—C73A174.1 (6)
Fe1A—P1A—C31A—C36A119.3 (4)C71A—C72A—C73A—C74A0.4 (9)
C4A—P1A—C31A—C32A168.8 (4)C72A—C73A—C74A—C75A0.8 (9)
C41A—P1A—C31A—C32A82.6 (5)C73A—C74A—C75A—C76A1.4 (9)
Fe1A—P1A—C31A—C32A62.2 (5)C74A—C75A—C76A—C71A0.9 (10)
C36A—C31A—C32A—C33A0.4 (8)C72A—C71A—C76A—C75A0.3 (9)
P1A—C31A—C32A—C33A178.2 (4)B1A—C71A—C76A—C75A173.5 (5)
C31A—C32A—C33A—C34A1.5 (9)C86A—C81A—C82A—C83A0.2 (9)
C32A—C33A—C34A—C35A1.0 (9)B1A—C81A—C82A—C83A174.3 (6)
C33A—C34A—C35A—C36A0.6 (10)C81A—C82A—C83A—C84A0.7 (10)
C34A—C35A—C36A—C31A1.8 (9)C82A—C83A—C84A—C85A1.9 (10)
C32A—C31A—C36A—C35A1.3 (8)C83A—C84A—C85A—C86A2.7 (10)
P1A—C31A—C36A—C35A179.8 (5)C84A—C85A—C86A—C81A2.3 (10)
C31A—P1A—C41A—C42A166.0 (5)C82A—C81A—C86A—C85A1.0 (9)
C4A—P1A—C41A—C42A56.9 (5)B1A—C81A—C86A—C85A173.6 (6)
Fe1A—P1A—C41A—C42A54.7 (5)C96A—C91A—C92A—C93A1.6 (8)
C31A—P1A—C41A—C46A13.1 (5)B1A—C91A—C92A—C93A174.3 (5)
C4A—P1A—C41A—C46A122.2 (5)C91A—C92A—C93A—C94A0.1 (9)
Fe1A—P1A—C41A—C46A126.2 (4)C92A—C93A—C94A—C95A0.7 (9)
C46A—C41A—C42A—C43A0.5 (9)C93A—C94A—C95A—C96A0.1 (9)
P1A—C41A—C42A—C43A178.6 (5)C94A—C95A—C96A—C91A1.5 (9)
C41A—C42A—C43A—C44A1.2 (10)C92A—C91A—C96A—C95A2.2 (8)
C42A—C43A—C44A—C45A1.4 (10)B1A—C91A—C96A—C95A174.9 (5)
C43A—C44A—C45A—C46A0.9 (11)C106—C101—C102—C1032.0 (8)
C42A—C41A—C46A—C45A0.0 (9)B1A—C101—C102—C103176.4 (5)
P1A—C41A—C46A—C45A179.1 (5)C101—C102—C103—C1040.8 (9)
C44A—C45A—C46A—C41A0.2 (10)C102—C103—C104—C1050.8 (8)
C6A—P2A—C51A—C56A162.8 (4)C103—C104—C105—C1061.0 (8)
C61A—P2A—C51A—C56A84.5 (5)C104—C105—C106—C1010.3 (9)
Fe1A—P2A—C51A—C56A54.4 (5)C102—C101—C106—C1051.7 (8)
C6A—P2A—C51A—C52A65.8 (5)B1A—C101—C106—C105176.2 (5)
C61A—P2A—C51A—C52A46.9 (5)C92A—C91A—B1A—C81A41.7 (7)
Fe1A—P2A—C51A—C52A174.2 (3)C96A—C91A—B1A—C81A146.1 (5)
C56A—C51A—C52A—C53A55.0 (7)C92A—C91A—B1A—C71A78.7 (6)
P2A—C51A—C52A—C53A171.6 (4)C96A—C91A—B1A—C71A93.5 (6)
C51A—C52A—C53A—C54A55.1 (8)C92A—C91A—B1A—C101160.7 (5)
C52A—C53A—C54A—C55A55.6 (8)C96A—C91A—B1A—C10127.1 (7)
C53A—C54A—C55A—C56A56.5 (8)C82A—C81A—B1A—C91A27.5 (7)
C54A—C55A—C56A—C51A56.6 (7)C86A—C81A—B1A—C91A158.4 (5)
C52A—C51A—C56A—C55A55.6 (7)C82A—C81A—B1A—C71A142.7 (5)
P2A—C51A—C56A—C55A170.5 (5)C86A—C81A—B1A—C71A43.2 (7)
C51A—P2A—C61A—C62A78.0 (5)C82A—C81A—B1A—C10196.8 (6)
C6A—P2A—C61A—C62A31.9 (6)C86A—C81A—B1A—C10177.3 (6)
Fe1A—P2A—C61A—C62A143.1 (5)C72A—C71A—B1A—C91A85.5 (6)
C51A—P2A—C61A—C66A52.3 (5)C76A—C71A—B1A—C91A87.2 (6)
C6A—P2A—C61A—C66A162.2 (4)C72A—C71A—B1A—C81A35.3 (7)
Fe1A—P2A—C61A—C66A86.6 (4)C76A—C71A—B1A—C81A152.0 (5)
C66A—C61A—C62A—C63A55.5 (8)C72A—C71A—B1A—C101151.9 (5)
P2A—C61A—C62A—C63A174.1 (5)C76A—C71A—B1A—C10135.4 (7)
C61A—C62A—C63A—C64A57.4 (9)C106—C101—B1A—C91A153.0 (5)
C62A—C63A—C64A—C65A56.4 (10)C102—C101—B1A—C91A33.0 (7)
C63A—C64A—C65A—C66A54.8 (9)C106—C101—B1A—C81A83.8 (6)
C64A—C65A—C66A—C61A53.6 (8)C102—C101—B1A—C81A90.3 (6)
C62A—C61A—C66A—C65A53.8 (7)C106—C101—B1A—C71A37.0 (7)
P2A—C61A—C66A—C65A172.1 (4)C102—C101—B1A—C71A148.9 (5)
C3B—N1B—C1B—C2B168.9 (4)C76B—C71B—C72B—C73B1.1 (8)
Fe1B—N1B—C1B—C2B37.5 (4)B1B—C71B—C72B—C73B174.4 (5)
C3B—N1B—C1B—C11B66.3 (5)C71B—C72B—C73B—C74B1.4 (9)
Fe1B—N1B—C1B—C11B162.3 (3)C72B—C73B—C74B—C75B1.1 (9)
C5B—N2B—C2B—C21B29.0 (6)C73B—C74B—C75B—C76B0.6 (9)
Fe1B—N2B—C2B—C21B165.2 (3)C74B—C75B—C76B—C71B0.4 (9)
C5B—N2B—C2B—C1B156.5 (4)C72B—C71B—C76B—C75B0.6 (8)
Fe1B—N2B—C2B—C1B37.7 (4)B1B—C71B—C76B—C75B174.1 (5)
N1B—C1B—C2B—N2B47.6 (4)C86B—C81B—C82B—C83B1.1 (8)
C11B—C1B—C2B—N2B171.9 (4)B1B—C81B—C82B—C83B175.8 (5)
N1B—C1B—C2B—C21B174.6 (4)C81B—C82B—C83B—C84B1.2 (9)
C11B—C1B—C2B—C21B61.1 (5)C82B—C83B—C84B—C85B2.0 (9)
C1B—N1B—C3B—C4B105.2 (5)C83B—C84B—C85B—C86B0.4 (8)
Fe1B—N1B—C3B—C4B22.1 (5)C82B—C81B—C86B—C85B2.8 (8)
N1B—C3B—C4B—P1B14.1 (5)B1B—C81B—C86B—C85B177.2 (5)
C39B—P1B—C4B—C3B84.7 (4)C84B—C85B—C86B—C81B2.1 (9)
C41B—P1B—C4B—C3B169.1 (4)C96B—C91B—C92B—C93B1.2 (8)
Fe1B—P1B—C4B—C3B38.4 (4)B1B—C91B—C92B—C93B175.0 (5)
C2B—N2B—C5B—C6B172.6 (4)C91B—C92B—C93B—C94B0.7 (9)
Fe1B—N2B—C5B—C6B8.5 (7)C92B—C93B—C94B—C95B0.7 (9)
N2B—C5B—C6B—P2B11.4 (7)C93B—C94B—C95B—C96B1.6 (9)
C31B—P2B—C6B—C5B112.0 (4)C94B—C95B—C96B—C91B1.0 (9)
C61B—P2B—C6B—C5B133.6 (4)C92B—C91B—C96B—C95B0.4 (8)
Fe1B—P2B—C6B—C5B8.7 (4)B1B—C91B—C96B—C95B174.2 (5)
C2B—C1B—C11B—C12B55.3 (6)C116—C111—C112—C1132.3 (8)
N1B—C1B—C11B—C12B66.8 (6)B1B—C111—C112—C113175.7 (5)
C2B—C1B—C11B—C16B125.0 (5)C111—C112—C113—C1142.0 (9)
N1B—C1B—C11B—C16B113.0 (5)C112—C113—C114—C1151.7 (9)
C16B—C11B—C12B—C13B0.1 (8)C113—C114—C115—C1161.9 (9)
C1B—C11B—C12B—C13B179.6 (5)C112—C111—C116—C1152.5 (9)
C11B—C12B—C13B—C14B0.1 (8)B1B—C111—C116—C115175.6 (6)
C12B—C13B—C14B—C15B0.8 (9)C114—C115—C116—C1112.3 (10)
C13B—C14B—C15B—C16B1.5 (9)C116—C111—B1B—C71B147.0 (5)
C14B—C15B—C16B—C11B1.5 (8)C112—C111—B1B—C71B40.2 (7)
C12B—C11B—C16B—C15B0.9 (8)C116—C111—B1B—C81B90.7 (6)
C1B—C11B—C16B—C15B178.9 (5)C112—C111—B1B—C81B82.1 (6)
N2B—C2B—C21B—C26B71.2 (6)C116—C111—B1B—C91B31.5 (7)
C1B—C2B—C21B—C26B51.7 (6)C112—C111—B1B—C91B155.7 (5)
N2B—C2B—C21B—C22B104.2 (5)C72B—C71B—B1B—C111148.8 (5)
C1B—C2B—C21B—C22B132.8 (5)C76B—C71B—B1B—C11138.3 (7)
C26B—C21B—C22B—C23B0.9 (8)C72B—C71B—B1B—C81B31.0 (7)
C2B—C21B—C22B—C23B174.8 (5)C76B—C71B—B1B—C81B156.2 (5)
C21B—C22B—C23B—C24B0.3 (8)C72B—C71B—B1B—C91B90.3 (6)
C22B—C23B—C24B—C25B0.5 (9)C76B—C71B—B1B—C91B82.6 (6)
C23B—C24B—C25B—C26B0.8 (9)C86B—C81B—B1B—C11191.3 (6)
C24B—C25B—C26B—C21B0.3 (8)C82B—C81B—B1B—C11182.7 (6)
C22B—C21B—C26B—C25B0.6 (8)C86B—C81B—B1B—C71B145.9 (5)
C2B—C21B—C26B—C25B175.0 (5)C82B—C81B—B1B—C71B40.0 (7)
C61B—P2B—C31B—C52B48.8 (5)C86B—C81B—B1B—C91B30.5 (7)
C6B—P2B—C31B—C52B61.9 (5)C82B—C81B—B1B—C91B155.4 (5)
Fe1B—P2B—C31B—C52B171.7 (3)C92B—C91B—B1B—C111149.2 (5)
C61B—P2B—C31B—C56B83.8 (5)C96B—C91B—B1B—C11137.5 (7)
C6B—P2B—C31B—C56B165.5 (4)C92B—C91B—B1B—C71B89.3 (6)
Fe1B—P2B—C31B—C56B55.7 (5)C96B—C91B—B1B—C71B84.0 (6)
C39B—C32B—C33B—C34B2.4 (8)C92B—C91B—B1B—C81B31.8 (6)
C32B—C33B—C34B—C35B0.4 (9)C96B—C91B—B1B—C81B154.9 (5)
 

Acknowledgements

The University of Toronto thanks NSERC Canada for funding.

References

First citationBruker (2014). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
First citationParsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249–259.  Web of Science CrossRef CAS IUCr Journals
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals
First citationSheldrick, G. M. (2015a). Acta Cryst. A71, 3–8.  Web of Science CrossRef IUCr Journals
First citationSheldrick, G. M. (2015b). Acta Cryst. C71, 3–8.  Web of Science CrossRef IUCr Journals
First citationSmith, S. A. M. & Morris, R. H. (2015). Synthesis, 47, 1775–1779.  CAS
First citationSpek, A. L. (2009). Acta Cryst. D65, 148–155.  Web of Science CrossRef CAS IUCr Journals
First citationSpek, A. L. (2015). Acta Cryst. C71, 9–18.  Web of Science CrossRef IUCr Journals
First citationZuo, W., Lough, A. J., Li, Y. F. & Morris, R. H. (2013). Science, 342, 1080–1083.  CrossRef CAS PubMed
First citationZuo, W. & Morris, R. H. (2015). Nat. Protoc. 10, 241–257.  CrossRef CAS PubMed

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

Journal logoIUCrDATA
ISSN: 2414-3146
Follow IUCr Journals
Sign up for e-alerts
Follow IUCr on Twitter
Follow us on facebook
Sign up for RSS feeds