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Acta Crystallogr Sect E Struct Rep Online. 2010 April 1; 66(Pt 4): m447.
Published online 2010 March 27. doi:  10.1107/S1600536810010408
PMCID: PMC2984002

Tris{N-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide}trichlorido­erbium(III)

Abstract

The asymmetric unit of the title compound, [ErCl3(C10H17Cl3N3O2P)3], contains two independent mol­ecules. In each mol­ecule, the ErIII ion is six-coordinated in a slightly distorted octa­hedral ErO3Cl3 geometry with a fac-arrangement of the donor atoms. Intra­molecular N—H(...)Cl hydrogen bonds influence the mol­ecular conformations. Some of the pyrrolidine fragments in the N-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide ligands are disordered over two conformations of equal occupancy. The unusually porous crystal packing exhibits voids of 162, 158 and 13 Å3 and short inter­molecular Cl(...)O contacts of 2.876 (3) and 3.022 (4) Å.

Related literature

For the synthesis and coordination properties of the N-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide ligand, see: Znovjyak et al. (2009 [triangle]; 2010 [triangle]) and for a structural investigation, see: Gholivand et al. (2006 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-0m447-scheme1.jpg

Experimental

Crystal data

  • [ErCl3(C10H17Cl3N3O2P)3]
  • M r = 1319.37
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-0m447-efi1.jpg
  • a = 15.285 (5) Å
  • b = 19.442 (5) Å
  • c = 20.283 (5) Å
  • α = 95.461 (5)°
  • β = 91.937 (5)°
  • γ = 106.405 (5)°
  • V = 5744 (3) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 2.15 mm−1
  • T = 293 K
  • 0.40 × 0.30 × 0.20 mm

Data collection

  • Oxford Diffraction Xcalibur3 diffractometer
  • Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006 [triangle]) T min = 0.481, T max = 0.674
  • 76218 measured reflections
  • 33091 independent reflections
  • 16787 reflections with I > 2σ(I)
  • R int = 0.036

Refinement

  • R[F 2 > 2σ(F 2)] = 0.040
  • wR(F 2) = 0.093
  • S = 0.89
  • 33091 reflections
  • 1135 parameters
  • 67 restraints
  • H-atom parameters constrained
  • Δρmax = 1.36 e Å−3
  • Δρmin = −0.75 e Å−3

Data collection: CrysAlis CCD (Oxford Diffraction, 2006 [triangle]); cell refinement: CrysAlis RED (Oxford Diffraction, 2006 [triangle]); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: ORTEP-3 for Windows (Burnett & Johnson, 1996 [triangle]; Farrugia, 1997 [triangle]); software used to prepare material for publication: WinGX (Farrugia, 1999 [triangle]).

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810010408/cv2699sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810010408/cv2699Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

supplementary crystallographic information

Comment

As a part of our study of coordination compounds based on carbacylamidophosphates with C(O)NHP(O) structural fragment we obtained the title compound [ErCl3L3] {L is N-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide} (1), and determined its crystal structure. It has been shown previously that L is able to form complexes in the neutral and deprotonated form with lanthanides and uranium (Znovjyak et al., 2009; Znovjyak et al., 2010).

The asymmetric unit of the crystal structure of 1 contains two crystallographically independent molecules (Fig. 1 and 2). In each molecule erbium ion has six-coordinated environment formed by three O atoms of the P—O groups from three L molecules and by three chloride ions. The chloride ions additionally form intramolecular hydrogen bonding with the hydrogen atoms of the N—H groups of the L ligands (Table 2). The unusually porous crystal packing exhibits voids of 162, 158 and 13 Å3, respectively, and short intermolecular Cl···O contacts of 2.876 (3) and 3.022 (4) Å, respectively (Table 1). The coordination polyhedra of the ErIII ions are slightly distorted octahedra and represent fac-isomers. The phosphoryl group is situated in an anti-position with respect to the carbonyl group similarly to the crystal structure of the free ligand L described recently (Gholivand et al., 2006). It was shown that N-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide aggregates into the non-centrosymmetric dimers (L)2.

The Er—O and Er—Cl distances fall in the range 2.229 (2)-2.267 (2) Å and 2.594 (1)-2.615 (1) Å, respectively. Bond lengths in the fragment C(O)NHP(O) are slightly changed upon complexation. The P—N bond distances between phosphorus atoms and nitrogen atoms of the pyrrolidine substituents are shortened with respect to observed values in L (1.613 (4)-1.625 (4) Å) and fall in the range 1.569 (4)-1.613 (3) Å, that can be explained by increasing π-bonding in the (Npyr)2P(O) fragment due to complexation. The P—N(NH) bond lengths are shortened and P=O distances do not change upon ligand coordination and are equal to 1.685 (3)-1.693 (3) Å and 1.471 (3)-1.486 (3) Å, respectively. In the non-coordinated molecule (L)2, the C=O bond lengths are 1.192 (3) Å, 1.211 (3) Å, which in the case of 1 lie in the range of 1.184 (5)-1.218 (5) Å.

The environment of the phosphorus atoms in the coordinated L has a slightly distorted tetrahedral geometry where the highest deviation from the 109.28° is observed for the O—P—N angles. The environment of the amide nitrogen atoms is practically planar and the sum of the adjacent bond angles is equal to 359.9° indicating sp2-hybridization.

Experimental

The synthesis of L was carried out according to the procedure described previously (Znovjyak et al., 2009).

Hydrated chloride ErCl36H2O (1 mmol) was solved upon heating in a mixture of isopropanol and methanol (2:1, 15 ml). The solution was dehydrated by HC(OC2H5)3 (6 mmol), then heated to the boiling point and cooled down. The resulting solution was added to the solution of L (3 mmol) in acetone (10 ml) and was left in a vacuum desiccator over CaCl2 at room temperature. After 1 day, the crystals of 1 were filtered off and washed with cold isopropanol and dried on the air (yield 85%). C30H51N9O6P3Cl12Er requires: Er, 12.68. Found: Er, 12.82%. IR (KBr, cm-1): 3150 ν(NH), 2980 ν(CH), 2895 ν(CH), 1740 ν(CO), 1445 ν(CN), 1220, 1155 ν(PO), 1100, 1030, 960, 890, 820, 680 ν(CCl).

Refinement

All H atoms were placed at calculated positions and treated as riding on parent atoms [C—H=0.93 Å and Uiso(H)=1.2Ueq(C), N—H = 0.86 Å and Uiso(H)=1.2Ueq(N)]. Pyrrolidine fragments in both crystallographically independent molecules were treated as disordered over two conformations with the occupancies fixed to 0.5. We have not observed reflections with the theta angle < 2.92, that may be explained by technical limitations of the goniometer or by specific features of the crystal.

Figures

Fig. 1.
View of two crystallographically independent molecules in the unit cell of 1 with atom numbering scheme. Displacement ellipsoids are shown at 30% probability level. Dashed lines denote hydrogen bonds. Hydrogen atoms not involved in hydrogen bonding are ...
Fig. 2.
Projection of packing diagram of 1 along the a-direction.

Crystal data

[ErCl3(C10H17Cl3N3O2P)3]Z = 4
Mr = 1319.37F(000) = 2636
Triclinic, P1Dx = 1.526 Mg m3
a = 15.285 (5) ÅMo Kα radiation, λ = 0.71069 Å
b = 19.442 (5) ÅCell parameters from 94170 reflections
c = 20.283 (5) Åθ = 2.9–34.5°
α = 95.461 (5)°µ = 2.15 mm1
β = 91.937 (5)°T = 293 K
γ = 106.405 (5)°Block, rose
V = 5744 (3) Å30.40 × 0.30 × 0.20 mm

Data collection

Oxford Diffraction Xcalibur3 diffractometer33091 independent reflections
Radiation source: fine-focus sealed tube16787 reflections with I > 2σ(I)
graphiteRint = 0.036
Detector resolution: 16.1827 pixels mm-1θmax = 30.0°, θmin = 2.9°
ω–scansh = −21→21
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006)k = −27→27
Tmin = 0.481, Tmax = 0.674l = −28→28
76218 measured reflections

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093H-atom parameters constrained
S = 0.89w = 1/[σ2(Fo2) + (0.0395P)2] where P = (Fo2 + 2Fc2)/3
33091 reflections(Δ/σ)max = 0.073
1135 parametersΔρmax = 1.36 e Å3
67 restraintsΔρmin = −0.75 e Å3

Special details

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.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/UeqOcc. (<1)
Er1A0.373766 (10)−0.379006 (9)0.179052 (8)0.03818 (5)
Cl110.28682 (7)−0.45617 (6)0.26773 (5)0.0626 (3)
Cl120.26251 (7)−0.44632 (6)0.07898 (5)0.0606 (3)
Cl130.49171 (7)−0.45185 (6)0.16092 (5)0.0627 (3)
Cl1A0.06460 (9)−0.47161 (7)0.35223 (7)0.0920 (4)
Cl2A0.03382 (10)−0.36542 (10)0.44965 (7)0.1079 (5)
Cl3A0.21627 (8)−0.37185 (8)0.43059 (6)0.0800 (4)
Cl4A0.88313 (10)−0.33499 (14)0.27668 (9)0.1639 (10)
Cl5A0.72200 (16)−0.45810 (10)0.26900 (9)0.1426 (8)
Cl6A0.75157 (9)−0.36598 (9)0.16658 (6)0.0913 (4)
Cl7A0.26329 (14)−0.44983 (9)−0.10562 (9)0.1296 (6)
Cl8A0.17538 (9)−0.34697 (11)−0.05369 (7)0.1116 (6)
Cl9A0.24429 (12)−0.33754 (12)−0.18202 (7)0.1308 (7)
P1A0.19763 (6)−0.29365 (5)0.22140 (5)0.0409 (2)
P2A0.54955 (6)−0.30029 (5)0.31010 (5)0.0391 (2)
P3A0.47175 (7)−0.28467 (5)0.04105 (5)0.0452 (2)
O1A0.28407 (16)−0.30591 (13)0.19967 (12)0.0479 (6)
O2A0.06750 (18)−0.29163 (16)0.33443 (13)0.0589 (7)
O3A0.47266 (16)−0.31249 (13)0.25988 (12)0.0452 (6)
O4A0.7500 (2)−0.2863 (2)0.34248 (16)0.0825 (10)
O5A0.44500 (16)−0.30285 (13)0.10814 (12)0.0494 (6)
O6A0.4079 (2)−0.26954 (19)−0.10219 (14)0.0799 (10)
N1A0.18109 (19)−0.33361 (16)0.29236 (14)0.0450 (7)
H1AA0.2169−0.35890.30160.054*
N2A0.2082 (2)−0.20873 (16)0.22998 (17)0.0534 (8)
N3A0.1039 (2)−0.33192 (17)0.17692 (15)0.0500 (8)
N4A0.62702 (19)−0.33151 (16)0.26912 (14)0.0462 (7)
H4AC0.6103−0.35470.23040.055*
N5A0.5355 (2)−0.3432 (2)0.37441 (18)0.0699 (6)
N6A0.5831 (2)−0.21598 (17)0.33648 (15)0.0535 (8)
N7A0.3745 (2)−0.32230 (17)−0.00701 (15)0.0504 (8)
H7AC0.3310−0.35180.01080.060*
N8A0.5461 (2)−0.3169 (2)0.0066 (2)0.0754 (7)
N9A0.5099 (2)−0.19877 (18)0.04296 (18)0.0615 (9)
C1A0.1171 (2)−0.3297 (2)0.33591 (18)0.0472 (9)
C2A0.1084 (3)−0.3817 (2)0.3901 (2)0.0560 (11)
C3A0.2969 (3)−0.1544 (2)0.2361 (2)0.0648 (12)
H3AA0.3336−0.16330.19990.078*0.50
H3AB0.3295−0.15530.27770.078*0.50
H3CA0.3209−0.15050.19250.078*0.50
H3CB0.3406−0.16610.26560.078*0.50
C4A0.2779 (14)−0.0811 (6)0.2336 (10)0.092 (7)0.50
H4AA0.2762−0.06860.18860.111*0.50
H4AB0.3232−0.04290.26090.111*0.50
C5A0.1831 (12)−0.0960 (4)0.2622 (6)0.084 (5)0.50
H5AA0.1893−0.08680.31030.101*0.50
H5AB0.1497−0.06510.24520.101*0.50
C4C0.2767 (10)−0.0826 (5)0.2565 (8)0.061 (4)0.50
H4CA0.3180−0.04310.23720.073*0.50
H4CB0.2812−0.07170.30440.073*0.50
C5C0.1779 (10)−0.0972 (4)0.2279 (6)0.078 (4)0.50
H5CA0.1481−0.06470.25060.094*0.50
H5CB0.1761−0.09210.18080.094*0.50
C6A0.1329 (3)−0.1752 (2)0.2407 (3)0.0827 (15)
H6AA0.0948−0.19660.27500.099*0.50
H6AB0.0951−0.18050.20010.099*0.50
H6CA0.1113−0.17750.28510.099*0.50
H6CB0.0819−0.19760.20850.099*0.50
C7A0.0872 (4)−0.3064 (3)0.1119 (2)0.0871 (16)
H7AA0.1359−0.30730.08270.105*0.50
H7AB0.0807−0.25800.11770.105*0.50
H7CA0.1396−0.27910.09040.105*0.50
H7CB0.0498−0.27520.12490.105*0.50
C8A−0.0031 (6)−0.3621 (6)0.0853 (7)0.079 (5)0.50
H8AA−0.0549−0.35490.10840.095*0.50
H8AB−0.0144−0.36260.03790.095*0.50
C9A0.0209 (9)−0.4301 (8)0.1028 (4)0.080 (5)0.50
H9AA−0.0325−0.47200.09760.096*0.50
H9AB0.0681−0.43980.07570.096*0.50
C8C0.0259 (13)−0.3752 (9)0.0715 (8)0.151 (11)0.50
H8CA−0.0223−0.36350.04660.181*0.50
H8CB0.0618−0.39440.04010.181*0.50
C9C−0.0165 (8)−0.4322 (11)0.1176 (5)0.094 (5)0.50
H9CA−0.0759−0.42920.13060.112*0.50
H9CB−0.0217−0.48070.09750.112*0.50
C10A0.0554 (3)−0.4089 (2)0.1759 (2)0.0678 (12)
H10A0.0050−0.41630.20480.081*0.50
H10B0.0962−0.43600.18900.081*0.50
H10C0.0214−0.40980.21540.081*0.50
H10D0.0931−0.44120.17870.081*0.50
C11A0.7140 (3)−0.3227 (2)0.2930 (2)0.0562 (11)
C12A0.7683 (3)−0.3668 (3)0.2524 (2)0.0712 (13)
C13A0.4820 (3)−0.3254 (2)0.4302 (2)0.0699 (6)
H13A0.4200−0.32890.41500.084*0.50
H13B0.5108−0.27740.45230.084*0.50
H13C0.4357−0.30220.41960.084*0.50
H13D0.5286−0.29320.46130.084*0.50
C14A0.4842 (7)−0.3832 (4)0.4756 (3)0.0699 (6)0.50
H14A0.4378−0.38850.50770.084*0.50
H14B0.5439−0.37530.49790.084*0.50
C15A0.4615 (5)−0.4462 (4)0.4197 (4)0.0699 (6)0.50
H15A0.4009−0.45410.39890.084*0.50
H15B0.4657−0.49040.43610.084*0.50
C14C0.4465 (6)−0.3971 (3)0.4574 (5)0.0699 (6)0.50
H14C0.3818−0.41670.44460.084*0.50
H14D0.4533−0.38960.50550.084*0.50
C15C0.4960 (6)−0.4519 (5)0.4327 (4)0.0699 (6)0.50
H15C0.5434−0.45390.46490.084*0.50
H15D0.4540−0.49980.42180.084*0.50
C16A0.5360 (3)−0.4195 (2)0.3709 (2)0.0699 (6)
H16A0.5948−0.42410.38620.084*0.50
H16B0.5191−0.44440.32660.084*0.50
H16C0.6009−0.41490.37520.084*0.50
H16D0.5108−0.44950.32990.084*0.50
C17A0.6420 (3)−0.1824 (2)0.3977 (2)0.0794 (14)
H17A0.6800−0.21180.41080.095*0.50
H17B0.6063−0.17300.43430.095*0.50
H17C0.6979−0.19630.40180.095*0.50
H17D0.6057−0.19760.43480.095*0.50
C18A0.6983 (7)−0.1126 (5)0.3726 (8)0.094 (4)0.50
H18A0.7432−0.12110.34260.113*0.50
H18B0.7285−0.07660.40880.113*0.50
C19A0.6210 (11)−0.0915 (6)0.3363 (9)0.137 (11)0.50
H19A0.5777−0.08080.36660.164*0.50
H19B0.6446−0.05100.31110.164*0.50
C18C0.6491 (14)−0.1026 (4)0.3952 (10)0.147 (8)0.50
H18C0.7072−0.07290.41610.176*0.50
H18D0.6005−0.09050.41900.176*0.50
C19C0.6412 (12)−0.0887 (5)0.3220 (9)0.124 (10)0.50
H19C0.6131−0.05040.31690.149*0.50
H19D0.7003−0.07680.30300.149*0.50
C20A0.5794 (3)−0.1620 (2)0.2910 (2)0.0711 (13)
H20A0.5171−0.16660.27550.085*0.50
H20B0.6155−0.16560.25310.085*0.50
H20C0.5174−0.15840.29080.085*0.50
H20D0.5930−0.17410.24570.085*0.50
C21A0.3572 (3)−0.3111 (2)−0.0710 (2)0.0569 (11)
C22A0.2631 (3)−0.3580 (3)−0.1026 (2)0.0715 (13)
C23A0.5245 (3)−0.3923 (2)−0.0250 (2)0.0754 (7)
H23A0.4952−0.3969−0.06900.090*0.50
H23B0.4840−0.42510.00150.090*0.50
H23C0.5049−0.3878−0.06990.090*0.50
H23D0.4757−0.4272−0.00630.090*0.50
C24A0.6165 (4)−0.4090 (4)−0.0288 (5)0.0754 (7)0.50
H24A0.6225−0.44150.00330.090*0.50
H24B0.6229−0.4306−0.07280.090*0.50
C25A0.6874 (4)−0.3355 (4)−0.0127 (4)0.0754 (7)0.50
H25A0.7026−0.3122−0.05270.090*0.50
H25B0.7428−0.34060.00840.090*0.50
C24C0.5995 (4)−0.4228 (4)0.0008 (5)0.0754 (7)0.50
H24C0.5858−0.44200.04290.090*0.50
H24D0.6098−0.4599−0.03100.090*0.50
C25C0.6805 (5)−0.3546 (3)0.0085 (5)0.0754 (7)0.50
H25C0.7273−0.35930.03990.090*0.50
H25D0.7070−0.3461−0.03380.090*0.50
C26A0.6426 (3)−0.2927 (2)0.0339 (2)0.0754 (7)
H26A0.6477−0.30420.07910.090*0.50
H26B0.6690−0.24130.03270.090*0.50
H26C0.6558−0.27780.08100.090*0.50
H26D0.6645−0.25070.01020.090*0.50
C27A0.5640 (4)−0.1587 (2)−0.0078 (3)0.0899 (16)
H27A0.5456−0.1834−0.05210.108*
H27B0.6289−0.15130.00100.108*
C28A0.5398 (5)−0.0873 (3)0.0007 (4)0.136 (3)
H28A0.5896−0.0482−0.01170.163*
H28B0.4853−0.0903−0.02680.163*
C29A0.5232 (5)−0.0745 (3)0.0738 (4)0.131 (2)
H29A0.4819−0.04500.08050.157*
H29B0.5800−0.05170.10000.157*
C30A0.4801 (4)−0.1510 (2)0.0910 (3)0.0883 (16)
H30A0.5003−0.15590.13570.106*
H30B0.4140−0.16230.08810.106*
Er1B−0.082106 (10)−0.877962 (9)0.314444 (8)0.03791 (5)
Cl21−0.15835 (7)−0.93919 (5)0.41462 (5)0.0559 (3)
Cl22−0.20229 (7)−0.95434 (6)0.22130 (5)0.0628 (3)
Cl230.03315 (7)−0.95347 (5)0.29919 (5)0.0582 (3)
Cl1B−0.38356 (11)−0.94265 (8)0.50753 (8)0.1087 (5)
Cl2B−0.22102 (8)−0.84091 (9)0.56809 (6)0.0896 (4)
Cl3B−0.39434 (11)−0.82077 (10)0.59384 (7)0.1180 (6)
Cl4B0.43170 (9)−0.82764 (12)0.40212 (9)0.1353 (7)
Cl5B0.27081 (15)−0.94574 (10)0.40625 (10)0.1350 (7)
Cl6B0.29476 (10)−0.86790 (11)0.29392 (6)0.1156 (6)
Cl7B−0.21453 (12)−0.97432 (9)0.03604 (8)0.1203 (6)
Cl8B−0.22648 (13)−0.87278 (13)−0.05527 (7)0.1485 (8)
Cl9B−0.29488 (10)−0.86126 (11)0.07409 (8)0.1136 (5)
P1B−0.25879 (6)−0.79124 (5)0.35098 (5)0.0417 (2)
P2B0.10165 (6)−0.78402 (5)0.43520 (5)0.0386 (2)
P3B0.00476 (7)−0.80148 (6)0.16537 (5)0.0485 (3)
O1B−0.17322 (16)−0.80455 (13)0.32940 (12)0.0460 (6)
O2B−0.37712 (19)−0.77140 (17)0.46714 (13)0.0661 (8)
O3B0.02276 (15)−0.80055 (13)0.38553 (12)0.0469 (6)
O4B0.3057 (2)−0.7634 (2)0.46037 (16)0.0804 (10)
O5B−0.01783 (17)−0.81319 (14)0.23410 (12)0.0522 (7)
O6B−0.0624 (2)−0.7974 (2)0.02172 (16)0.0976 (12)
N1B−0.26726 (19)−0.81973 (16)0.42744 (14)0.0454 (7)
H1BA−0.2299−0.84290.43890.055*
N2B−0.2496 (2)−0.70695 (17)0.35058 (16)0.0520 (8)
N3B−0.3552 (2)−0.83486 (17)0.31241 (16)0.0518 (8)
N4B0.17639 (19)−0.82102 (16)0.39623 (14)0.0455 (7)
H4BC0.1559−0.85010.36080.055*
N5B0.0890 (2)−0.81876 (15)0.50382 (14)0.0438 (7)
N6B0.1382 (2)−0.69854 (16)0.45317 (15)0.0500 (8)
N7B−0.0965 (2)−0.83826 (18)0.12142 (15)0.0544 (8)
H7BC−0.1414−0.86190.14230.065*
N8B0.0720 (3)−0.8414 (3)0.1297 (2)0.1020 (9)
N9B0.0457 (3)−0.7184 (2)0.1615 (2)0.0908 (8)
C1B−0.3269 (3)−0.8096 (2)0.47179 (19)0.0478 (9)
C2B−0.3308 (3)−0.8520 (2)0.5337 (2)0.0597 (11)
C3B−0.1608 (3)−0.6525 (2)0.3659 (2)0.0647 (12)
H3BA−0.1204−0.65450.33030.078*
H3BB−0.1319−0.66010.40680.078*
C4B−0.1826 (3)−0.5803 (2)0.3729 (3)0.0913 (16)
H4BA−0.1443−0.54750.40850.110*
H4BB−0.1736−0.55790.33190.110*
C5B−0.2823 (3)−0.5998 (2)0.3887 (3)0.0930 (17)
H5BA−0.2879−0.60100.43620.112*
H5BB−0.3109−0.56480.37400.112*
C6B−0.3270 (3)−0.6738 (2)0.3520 (2)0.0670 (12)
H6BA−0.3770−0.70120.37570.080*
H6BB−0.3495−0.67040.30750.080*
C7B−0.3796 (4)−0.8202 (3)0.2450 (2)0.0910 (16)
H7BA−0.3253−0.79880.22230.109*0.50
H7BB−0.4180−0.78800.24680.109*0.50
H7DA−0.3320−0.82420.21570.109*0.50
H7DB−0.3876−0.77240.24510.109*0.50
C8B−0.4315 (10)−0.8949 (6)0.2106 (8)0.099 (6)0.50
H8BA−0.3899−0.91700.18760.118*0.50
H8BB−0.4781−0.89110.17850.118*0.50
C9B−0.4754 (7)−0.9399 (10)0.2653 (5)0.094 (6)0.50
H9BA−0.4857−0.99110.25290.113*0.50
H9BB−0.5325−0.93080.27700.113*0.50
C8D−0.4658 (6)−0.8819 (5)0.2229 (8)0.076 (4)0.50
H8DA−0.4751−0.89020.17500.092*0.50
H8DB−0.5196−0.87280.24150.092*0.50
C9D−0.4428 (9)−0.9454 (7)0.2518 (4)0.079 (5)0.50
H9DA−0.3996−0.96250.22570.095*0.50
H9DB−0.4972−0.98510.25470.095*0.50
C10B−0.3999 (3)−0.9101 (2)0.3213 (2)0.0669 (12)
H10E−0.4262−0.91320.36420.080*0.50
H10F−0.3560−0.93770.31920.080*0.50
H10K−0.4451−0.91370.35430.080*0.50
H10L−0.3556−0.93400.33480.080*0.50
C11B0.2657 (3)−0.8090 (3)0.4157 (2)0.0577 (11)
C12B0.3147 (3)−0.8598 (3)0.3794 (2)0.0775 (14)
C13B0.0368 (3)−0.7952 (2)0.5564 (2)0.0715 (13)
H13E−0.0257−0.80100.54060.086*0.50
H13F0.0651−0.74530.57380.086*0.50
H13K−0.0138−0.78140.53700.086*0.50
H13L0.0751−0.75420.58500.086*0.50
C14B0.0412 (8)−0.8465 (5)0.6089 (4)0.055 (3)0.50
H14E0.1009−0.83410.63220.067*0.50
H14F−0.0054−0.84840.64060.067*0.50
C15B0.0216 (8)−0.9166 (5)0.5619 (5)0.068 (4)0.50
H15E−0.0403−0.93090.54180.082*0.50
H15F0.0316−0.95580.58450.082*0.50
C14D−0.0029 (9)−0.8625 (7)0.5919 (8)0.110 (7)0.50
H14G−0.0037−0.84920.63920.133*0.50
H14H−0.0650−0.88710.57460.133*0.50
C15D0.0590 (12)−0.9116 (12)0.5791 (6)0.132 (10)0.50
H15G0.0250−0.96210.57780.158*0.50
H15H0.1094−0.90030.61250.158*0.50
C16B0.0929 (3)−0.8930 (2)0.5105 (2)0.0738 (13)
H16E0.1532−0.89340.52670.089*0.50
H16F0.0760−0.92360.46870.089*0.50
H16K0.1559−0.89430.51150.089*0.50
H16L0.0594−0.92590.47320.089*0.50
C17B0.2007 (3)−0.6585 (2)0.5108 (2)0.0678 (12)
H17E0.2482−0.68130.51950.081*0.50
H17F0.1673−0.65610.55040.081*0.50
H17K0.2338−0.68830.53030.081*0.50
H17L0.1695−0.63790.54480.081*0.50
C18B0.2415 (15)−0.5831 (5)0.4891 (9)0.133 (10)0.50
H18E0.2249−0.54800.51960.159*0.50
H18F0.3076−0.57180.49210.159*0.50
C19B0.2095 (12)−0.5759 (7)0.4182 (8)0.096 (7)0.50
H19E0.1825−0.53640.41700.115*0.50
H19F0.2591−0.56930.38860.115*0.50
C18D0.2647 (8)−0.5967 (5)0.4783 (6)0.063 (4)0.50
H18G0.3047−0.61320.44850.075*0.50
H18H0.3001−0.55790.51040.075*0.50
C19D0.1872 (9)−0.5769 (4)0.4412 (6)0.075 (5)0.50
H19G0.1474−0.56130.47180.091*0.50
H19H0.2110−0.53950.41260.091*0.50
C20B0.1379 (3)−0.6493 (2)0.4008 (2)0.0761 (14)
H20E0.0778−0.64220.39590.091*0.50
H20F0.1504−0.67160.35870.091*0.50
H20K0.0758−0.65160.38650.091*0.50
H20L0.1698−0.66040.36250.091*0.50
C21B−0.1128 (4)−0.8336 (3)0.0561 (2)0.0690 (13)
C22B−0.2049 (4)−0.8808 (3)0.0298 (2)0.0808 (15)
C23B0.0432 (4)−0.9182 (3)0.1039 (3)0.1020 (9)
H23E0.0176−0.92310.05870.122*0.50
H23F−0.0047−0.94380.13030.122*0.50
H23K0.0327−0.92460.05600.122*0.50
H23L−0.0130−0.94240.12310.122*0.50
C24B0.1204 (6)−0.9534 (6)0.1046 (6)0.1020 (9)0.50
H24E0.1304−0.97210.06040.122*0.50
H24H0.1090−0.99190.13320.122*0.50
C25B0.2012 (8)−0.8887 (4)0.1330 (6)0.1020 (9)0.50
H25E0.2477−0.87990.10090.122*0.50
H25F0.2277−0.90040.17300.122*0.50
C24D0.1323 (5)−0.9328 (6)0.1307 (6)0.1020 (9)0.50
H24F0.1349−0.93060.17880.122*0.50
H24G0.1357−0.97980.11240.122*0.50
C25D0.2102 (8)−0.8722 (5)0.1076 (6)0.1020 (9)0.50
H25G0.2709−0.87260.12290.122*0.50
H25H0.2065−0.86840.06030.122*0.50
C26B0.1721 (4)−0.8193 (3)0.1494 (3)0.1020 (9)
H26E0.1832−0.80260.19640.122*0.50
H26F0.2051−0.78110.12430.122*0.50
H26K0.1844−0.81470.19710.122*0.50
H26L0.2033−0.77420.13280.122*0.50
C27B0.0986 (4)−0.6803 (2)0.1079 (3)0.0908 (8)
H27C0.0844−0.70910.06510.109*0.50
H27D0.1640−0.66640.11860.109*0.50
H27E0.0661−0.69880.06510.109*0.50
H27F0.1587−0.68770.10700.109*0.50
C28B0.0605 (7)−0.6143 (4)0.1107 (4)0.0908 (8)0.50
H28C0.0946−0.57700.08530.109*0.50
H28D−0.0040−0.62740.09700.109*0.50
C29B0.0791 (7)−0.5934 (4)0.1863 (4)0.0908 (8)0.50
H29C0.1434−0.58290.20000.109*0.50
H29D0.0569−0.55300.20170.109*0.50
C28D0.1026 (7)−0.6021 (3)0.1281 (5)0.0908 (8)0.50
H28E0.0877−0.58130.08910.109*0.50
H28F0.1647−0.57580.14390.109*0.50
C29D0.0380 (7)−0.5913 (4)0.1822 (5)0.0908 (8)0.50
H29E−0.0179−0.58440.16370.109*0.50
H29F0.0673−0.55140.21550.109*0.50
C30B0.0216 (4)−0.6649 (2)0.2093 (3)0.0908 (8)
H30C0.0392−0.66950.25470.109*0.50
H30D−0.0433−0.66920.20550.109*0.50
H30E0.0534−0.66170.25220.109*0.50
H30F−0.0436−0.68040.21490.109*0.50

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Er1A0.03493 (9)0.03913 (10)0.04077 (10)0.01110 (7)0.00295 (7)0.00414 (8)
Cl110.0665 (7)0.0585 (6)0.0720 (7)0.0231 (5)0.0237 (6)0.0299 (6)
Cl120.0528 (6)0.0575 (6)0.0565 (6)−0.0060 (5)−0.0077 (5)0.0032 (5)
Cl130.0582 (6)0.0589 (6)0.0742 (7)0.0309 (5)−0.0055 (5)−0.0173 (5)
Cl1A0.0913 (9)0.0697 (8)0.1047 (10)0.0008 (7)0.0056 (8)0.0277 (8)
Cl2A0.1163 (11)0.1591 (15)0.0909 (9)0.0862 (11)0.0635 (9)0.0626 (10)
Cl3A0.0664 (7)0.1135 (10)0.0661 (7)0.0300 (7)−0.0062 (6)0.0308 (7)
Cl4A0.0635 (9)0.287 (3)0.1412 (15)0.0879 (13)−0.0268 (9)−0.0798 (16)
Cl5A0.227 (2)0.1276 (14)0.1267 (14)0.1239 (16)0.0589 (14)0.0408 (12)
Cl6A0.0843 (9)0.1402 (13)0.0645 (7)0.0566 (9)0.0189 (7)0.0057 (8)
Cl7A0.1510 (15)0.0890 (11)0.1244 (13)0.0128 (10)−0.0296 (11)−0.0291 (10)
Cl8A0.0641 (8)0.1925 (17)0.0753 (9)0.0369 (10)0.0016 (7)0.0006 (10)
Cl9A0.1154 (12)0.1982 (19)0.0553 (8)0.0033 (12)−0.0195 (8)0.0346 (10)
P1A0.0385 (5)0.0409 (5)0.0478 (6)0.0168 (4)0.0076 (4)0.0095 (5)
P2A0.0386 (5)0.0388 (5)0.0391 (5)0.0113 (4)−0.0004 (4)0.0001 (4)
P3A0.0452 (6)0.0443 (6)0.0440 (6)0.0074 (4)0.0082 (5)0.0088 (5)
O1A0.0482 (15)0.0488 (15)0.0524 (15)0.0199 (12)0.0124 (12)0.0120 (12)
O2A0.0518 (16)0.080 (2)0.0585 (17)0.0371 (15)0.0132 (14)0.0144 (15)
O3A0.0428 (14)0.0469 (14)0.0462 (14)0.0169 (12)−0.0001 (12)−0.0047 (12)
O4A0.0517 (18)0.123 (3)0.067 (2)0.0295 (18)−0.0164 (16)−0.025 (2)
O5A0.0440 (14)0.0482 (15)0.0484 (15)−0.0005 (12)0.0006 (12)0.0100 (12)
O6A0.076 (2)0.103 (3)0.0556 (18)0.0102 (19)0.0099 (16)0.0314 (19)
N1A0.0408 (17)0.0542 (19)0.0473 (18)0.0228 (15)0.0058 (14)0.0123 (15)
N2A0.0464 (19)0.0423 (18)0.078 (2)0.0208 (15)0.0132 (17)0.0127 (17)
N3A0.053 (2)0.052 (2)0.0479 (18)0.0180 (16)−0.0007 (16)0.0108 (16)
N4A0.0386 (17)0.058 (2)0.0428 (17)0.0180 (15)−0.0042 (14)−0.0028 (15)
N5A0.0774 (16)0.0723 (14)0.0679 (14)0.0288 (13)0.0168 (12)0.0207 (12)
N6A0.061 (2)0.0439 (19)0.0515 (19)0.0121 (16)−0.0046 (17)0.0001 (16)
N7A0.0459 (18)0.055 (2)0.0455 (18)0.0056 (15)0.0064 (15)0.0105 (16)
N8A0.0590 (13)0.0760 (15)0.0900 (18)0.0204 (12)0.0098 (12)−0.0012 (13)
N9A0.069 (2)0.0415 (19)0.071 (2)0.0079 (17)0.0212 (19)0.0130 (18)
C1A0.036 (2)0.066 (3)0.042 (2)0.0164 (19)0.0060 (17)0.009 (2)
C2A0.049 (2)0.068 (3)0.061 (3)0.026 (2)0.016 (2)0.023 (2)
C3A0.059 (3)0.051 (3)0.080 (3)0.009 (2)0.006 (2)0.007 (2)
C4A0.115 (14)0.074 (11)0.079 (12)0.016 (9)0.013 (10)−0.007 (7)
C5A0.126 (12)0.074 (9)0.068 (8)0.060 (8)−0.005 (9)−0.007 (6)
C4C0.079 (9)0.027 (6)0.077 (11)0.011 (5)0.035 (8)0.010 (5)
C5C0.116 (11)0.056 (7)0.080 (9)0.060 (7)0.005 (9)−0.011 (6)
C6A0.072 (3)0.064 (3)0.130 (5)0.043 (3)0.029 (3)0.022 (3)
C7A0.100 (4)0.102 (4)0.062 (3)0.032 (3)−0.006 (3)0.019 (3)
C8A0.048 (7)0.139 (13)0.044 (6)0.018 (8)−0.011 (5)0.017 (7)
C9A0.032 (7)0.070 (8)0.115 (11)−0.021 (7)−0.013 (6)0.008 (8)
C8C0.079 (13)0.19 (3)0.129 (17)−0.040 (13)−0.023 (11)0.010 (14)
C9C0.041 (8)0.107 (11)0.119 (11)0.006 (9)−0.020 (7)0.001 (9)
C10A0.058 (3)0.058 (3)0.080 (3)0.008 (2)−0.008 (2)0.002 (2)
C11A0.046 (2)0.072 (3)0.053 (3)0.022 (2)0.002 (2)0.005 (2)
C12A0.060 (3)0.105 (4)0.060 (3)0.047 (3)−0.002 (2)−0.001 (3)
C13A0.0774 (16)0.0723 (14)0.0679 (14)0.0288 (13)0.0168 (12)0.0207 (12)
C14A0.0774 (16)0.0723 (14)0.0679 (14)0.0288 (13)0.0168 (12)0.0207 (12)
C15A0.0774 (16)0.0723 (14)0.0679 (14)0.0288 (13)0.0168 (12)0.0207 (12)
C14C0.0774 (16)0.0723 (14)0.0679 (14)0.0288 (13)0.0168 (12)0.0207 (12)
C15C0.0774 (16)0.0723 (14)0.0679 (14)0.0288 (13)0.0168 (12)0.0207 (12)
C16A0.0774 (16)0.0723 (14)0.0679 (14)0.0288 (13)0.0168 (12)0.0207 (12)
C17A0.086 (3)0.065 (3)0.075 (3)0.016 (3)−0.028 (3)−0.023 (3)
C18A0.069 (8)0.034 (5)0.161 (14)−0.006 (5)−0.027 (8)−0.012 (7)
C19A0.173 (18)0.059 (11)0.121 (13)−0.063 (11)−0.076 (12)0.054 (10)
C18C0.124 (15)0.093 (11)0.196 (19)0.023 (10)−0.014 (14)−0.086 (12)
C19C0.153 (17)0.043 (10)0.17 (2)0.032 (11)−0.021 (15)−0.001 (11)
C20A0.093 (4)0.045 (3)0.077 (3)0.019 (2)0.005 (3)0.017 (2)
C21A0.060 (3)0.065 (3)0.047 (2)0.018 (2)0.009 (2)0.006 (2)
C22A0.073 (3)0.083 (3)0.050 (3)0.012 (3)−0.001 (2)0.001 (2)
C23A0.0590 (13)0.0760 (15)0.0900 (18)0.0204 (12)0.0098 (12)−0.0012 (13)
C24A0.0590 (13)0.0760 (15)0.0900 (18)0.0204 (12)0.0098 (12)−0.0012 (13)
C25A0.0590 (13)0.0760 (15)0.0900 (18)0.0204 (12)0.0098 (12)−0.0012 (13)
C24C0.0590 (13)0.0760 (15)0.0900 (18)0.0204 (12)0.0098 (12)−0.0012 (13)
C25C0.0590 (13)0.0760 (15)0.0900 (18)0.0204 (12)0.0098 (12)−0.0012 (13)
C26A0.0590 (13)0.0760 (15)0.0900 (18)0.0204 (12)0.0098 (12)−0.0012 (13)
C27A0.099 (4)0.066 (3)0.093 (4)−0.007 (3)0.023 (3)0.040 (3)
C28A0.131 (6)0.071 (4)0.195 (8)−0.003 (4)−0.006 (6)0.067 (5)
C29A0.182 (7)0.067 (4)0.145 (6)0.038 (4)0.032 (6)0.011 (4)
C30A0.102 (4)0.058 (3)0.103 (4)0.020 (3)0.023 (3)0.009 (3)
Er1B0.03557 (9)0.03848 (9)0.04025 (10)0.01111 (7)0.00430 (7)0.00495 (7)
Cl210.0579 (6)0.0553 (6)0.0626 (6)0.0215 (5)0.0184 (5)0.0248 (5)
Cl220.0583 (6)0.0592 (6)0.0568 (6)−0.0027 (5)−0.0045 (5)−0.0006 (5)
Cl230.0587 (6)0.0539 (6)0.0692 (7)0.0295 (5)0.0078 (5)−0.0006 (5)
Cl1B0.1153 (12)0.0744 (9)0.1195 (12)−0.0072 (8)−0.0037 (9)0.0372 (9)
Cl2B0.0629 (7)0.1514 (13)0.0606 (7)0.0352 (8)−0.0020 (6)0.0305 (8)
Cl3B0.1374 (13)0.1765 (17)0.0880 (10)0.1005 (13)0.0676 (10)0.0607 (11)
Cl4B0.0568 (8)0.218 (2)0.1351 (13)0.0699 (11)−0.0142 (8)−0.0493 (13)
Cl5B0.1744 (17)0.1171 (14)0.1502 (16)0.0996 (13)0.0283 (13)0.0134 (12)
Cl6B0.0957 (10)0.2123 (19)0.0612 (8)0.0880 (12)0.0090 (7)−0.0101 (10)
Cl7B0.1353 (14)0.0991 (12)0.1079 (12)0.0173 (10)−0.0181 (10)−0.0223 (10)
Cl8B0.1341 (15)0.237 (2)0.0577 (8)0.0241 (15)−0.0219 (9)0.0310 (11)
Cl9B0.0736 (9)0.1709 (16)0.0948 (10)0.0433 (10)−0.0034 (8)−0.0153 (11)
P1B0.0392 (5)0.0434 (5)0.0467 (6)0.0180 (4)0.0048 (4)0.0068 (5)
P2B0.0341 (5)0.0386 (5)0.0427 (5)0.0112 (4)0.0000 (4)0.0008 (4)
P3B0.0507 (6)0.0504 (6)0.0468 (6)0.0139 (5)0.0121 (5)0.0155 (5)
O1B0.0469 (15)0.0469 (15)0.0495 (15)0.0196 (12)0.0058 (12)0.0120 (12)
O2B0.0611 (18)0.094 (2)0.0603 (18)0.0467 (17)0.0107 (15)0.0126 (16)
O3B0.0382 (14)0.0443 (14)0.0584 (16)0.0151 (11)0.0014 (12)−0.0021 (12)
O4B0.0490 (18)0.112 (3)0.076 (2)0.0287 (18)−0.0116 (16)−0.021 (2)
O5B0.0521 (16)0.0521 (16)0.0479 (15)0.0043 (13)0.0022 (13)0.0158 (13)
O6B0.092 (3)0.136 (3)0.061 (2)0.015 (2)0.0151 (19)0.041 (2)
N1B0.0408 (17)0.057 (2)0.0471 (18)0.0256 (15)0.0062 (14)0.0096 (15)
N2B0.0458 (18)0.0474 (19)0.068 (2)0.0203 (16)0.0058 (16)0.0096 (17)
N3B0.0463 (19)0.051 (2)0.058 (2)0.0154 (16)−0.0074 (16)0.0038 (17)
N4B0.0369 (17)0.058 (2)0.0428 (17)0.0173 (15)0.0011 (14)−0.0014 (15)
N5B0.0489 (18)0.0402 (17)0.0460 (17)0.0178 (14)0.0115 (14)0.0042 (14)
N6B0.055 (2)0.0389 (17)0.0503 (19)0.0060 (15)−0.0092 (16)0.0034 (15)
N7B0.055 (2)0.064 (2)0.0425 (18)0.0127 (17)0.0054 (16)0.0120 (17)
N8B0.0985 (19)0.123 (2)0.101 (2)0.0570 (19)0.0265 (18)0.0085 (19)
N9B0.096 (2)0.0698 (16)0.0987 (19)0.0036 (15)0.0124 (15)0.0283 (14)
C1B0.039 (2)0.056 (2)0.046 (2)0.0120 (19)−0.0018 (18)0.0012 (19)
C2B0.059 (3)0.068 (3)0.060 (3)0.026 (2)0.016 (2)0.015 (2)
C3B0.050 (3)0.056 (3)0.084 (3)0.009 (2)−0.005 (2)0.003 (2)
C4B0.096 (4)0.050 (3)0.122 (5)0.013 (3)0.010 (3)0.003 (3)
C5B0.099 (4)0.065 (3)0.124 (5)0.043 (3)0.010 (4)−0.007 (3)
C6B0.069 (3)0.062 (3)0.087 (3)0.041 (2)0.016 (3)0.019 (3)
C7B0.096 (4)0.107 (4)0.065 (3)0.022 (3)−0.027 (3)0.012 (3)
C8B0.057 (9)0.146 (16)0.072 (10)0.001 (9)−0.012 (8)−0.001 (9)
C9B0.040 (8)0.109 (12)0.110 (11)0.006 (8)−0.018 (7)−0.045 (10)
C8D0.047 (7)0.122 (11)0.059 (7)0.026 (8)−0.007 (6)0.000 (7)
C9D0.031 (6)0.098 (10)0.096 (11)0.001 (7)−0.009 (6)0.009 (8)
C10B0.051 (3)0.068 (3)0.076 (3)0.012 (2)−0.004 (2)−0.002 (3)
C11B0.046 (3)0.073 (3)0.056 (3)0.021 (2)0.005 (2)0.008 (2)
C12B0.061 (3)0.115 (4)0.068 (3)0.048 (3)0.002 (2)−0.007 (3)
C13B0.086 (3)0.064 (3)0.081 (3)0.041 (3)0.040 (3)0.019 (3)
C14B0.055 (7)0.064 (6)0.052 (6)0.023 (5)0.020 (5)0.007 (5)
C15B0.095 (10)0.052 (6)0.081 (7)0.049 (6)0.026 (7)0.032 (5)
C14D0.104 (13)0.165 (18)0.090 (11)0.062 (11)0.037 (10)0.071 (12)
C15D0.135 (15)0.193 (19)0.135 (15)0.115 (14)0.093 (13)0.116 (14)
C16B0.100 (4)0.058 (3)0.083 (3)0.045 (3)0.028 (3)0.027 (3)
C17B0.070 (3)0.052 (3)0.074 (3)0.014 (2)−0.019 (2)−0.008 (2)
C18B0.142 (18)0.039 (8)0.21 (2)0.010 (9)0.028 (15)0.001 (10)
C19B0.103 (12)0.082 (10)0.091 (11)−0.006 (7)0.014 (9)0.046 (8)
C18D0.056 (6)0.028 (5)0.091 (8)−0.003 (5)−0.025 (6)−0.002 (5)
C19D0.088 (10)0.052 (7)0.078 (9)−0.003 (6)−0.010 (8)0.045 (6)
C20B0.079 (3)0.060 (3)0.087 (3)0.012 (3)−0.016 (3)0.027 (3)
C21B0.074 (3)0.085 (4)0.049 (3)0.026 (3)0.000 (3)0.010 (3)
C22B0.116 (4)0.076 (3)0.046 (3)0.018 (3)0.027 (3)0.001 (2)
C23B0.0985 (19)0.123 (2)0.101 (2)0.0570 (19)0.0265 (18)0.0085 (19)
C24B0.0985 (19)0.123 (2)0.101 (2)0.0570 (19)0.0265 (18)0.0085 (19)
C25B0.0985 (19)0.123 (2)0.101 (2)0.0570 (19)0.0265 (18)0.0085 (19)
C24D0.0985 (19)0.123 (2)0.101 (2)0.0570 (19)0.0265 (18)0.0085 (19)
C25D0.0985 (19)0.123 (2)0.101 (2)0.0570 (19)0.0265 (18)0.0085 (19)
C26B0.0985 (19)0.123 (2)0.101 (2)0.0570 (19)0.0265 (18)0.0085 (19)
C27B0.096 (2)0.0698 (16)0.0987 (19)0.0036 (15)0.0124 (15)0.0283 (14)
C28B0.096 (2)0.0698 (16)0.0987 (19)0.0036 (15)0.0124 (15)0.0283 (14)
C29B0.096 (2)0.0698 (16)0.0987 (19)0.0036 (15)0.0124 (15)0.0283 (14)
C28D0.096 (2)0.0698 (16)0.0987 (19)0.0036 (15)0.0124 (15)0.0283 (14)
C29D0.096 (2)0.0698 (16)0.0987 (19)0.0036 (15)0.0124 (15)0.0283 (14)
C30B0.096 (2)0.0698 (16)0.0987 (19)0.0036 (15)0.0124 (15)0.0283 (14)

Geometric parameters (Å, °)

Er1A—O3A2.229 (2)Er1B—O3B2.232 (2)
Er1A—O5A2.247 (2)Er1B—O5B2.238 (2)
Er1A—O1A2.258 (2)Er1B—O1B2.267 (2)
Er1A—Cl122.5938 (11)Er1B—Cl212.5963 (10)
Er1A—Cl132.6036 (11)Er1B—Cl232.6012 (11)
Er1A—Cl112.6078 (11)Er1B—Cl222.6153 (11)
Cl1A—C2A1.772 (5)Cl1B—C2B1.740 (5)
Cl2A—C2A1.755 (4)Cl2B—C2B1.743 (4)
Cl3A—C2A1.769 (4)Cl3B—C2B1.753 (4)
Cl4A—C12A1.724 (5)Cl4B—C12B1.749 (5)
Cl5A—C12A1.785 (6)Cl5B—C12B1.761 (6)
Cl6A—C12A1.754 (5)Cl6B—C12B1.735 (5)
Cl7A—C22A1.782 (5)Cl7B—C22B1.799 (5)
Cl8A—C22A1.743 (5)Cl8B—C22B1.775 (5)
Cl9A—C22A1.730 (5)Cl9B—C22B1.777 (5)
P1A—O1A1.481 (2)P1B—O1B1.476 (2)
P1A—N2A1.604 (3)P1B—N2B1.606 (3)
P1A—N3A1.613 (3)P1B—N3B1.610 (3)
P1A—N1A1.693 (3)P1B—N1B1.693 (3)
P2A—O3A1.480 (2)P2B—O3B1.486 (3)
P2A—N5A1.603 (4)P2B—N5B1.598 (3)
P2A—N6A1.605 (3)P2B—N6B1.598 (3)
P2A—N4A1.685 (3)P2B—N4B1.692 (3)
P3A—O5A1.480 (2)P3B—O5B1.471 (3)
P3A—N8A1.595 (4)P3B—N9B1.569 (4)
P3A—N9A1.602 (3)P3B—N8B1.605 (4)
P3A—N7A1.687 (3)P3B—N7B1.692 (3)
O2A—C1A1.201 (4)O2B—C1B1.216 (4)
O4A—C11A1.191 (5)O4B—C11B1.218 (5)
O6A—C21A1.196 (5)O6B—C21B1.184 (5)
N1A—C1A1.354 (4)N1B—C1B1.342 (4)
N1A—H1AA0.8600N1B—H1BA0.8600
N2A—C3A1.457 (5)N2B—C3B1.469 (5)
N2A—C6A1.487 (5)N2B—C6B1.497 (5)
N3A—C10A1.468 (5)N3B—C10B1.460 (5)
N3A—C7A1.491 (5)N3B—C7B1.479 (5)
N4A—C11A1.358 (5)N4B—C11B1.356 (5)
N4A—H4AC0.8600N4B—H4BC0.8600
N5A—C16A1.481 (5)N5B—C13B1.469 (5)
N5A—C13A1.488 (5)N5B—C16B1.480 (5)
N6A—C20A1.474 (5)N6B—C17B1.489 (5)
N6A—C17A1.488 (5)N6B—C20B1.497 (5)
N7A—C21A1.366 (5)N7B—C21B1.355 (5)
N7A—H7AC0.8600N7B—H7BC0.8600
N8A—C26A1.485 (5)N8B—C23B1.471 (7)
N8A—C23A1.484 (6)N8B—C26B1.497 (7)
N9A—C30A1.455 (6)N9B—C30B1.487 (7)
N9A—C27A1.483 (5)N9B—C27B1.503 (6)
C1A—C2A1.548 (5)C1B—C2B1.560 (5)
C3A—C4C1.535 (5)C3B—C4B1.528 (4)
C3A—C4A1.538 (5)C3B—H3BA0.9700
C3A—H3AA0.9700C3B—H3BB0.9700
C3A—H3AB0.9700C4B—C5B1.517 (4)
C3A—H3CA0.9699C4B—H4BA0.9700
C3A—H3CB0.9702C4B—H4BB0.9700
C4A—C5A1.540 (5)C5B—C6B1.516 (4)
C4A—H4AA0.9700C5B—H5BA0.9700
C4A—H4AB0.9700C5B—H5BB0.9700
C5A—C6A1.528 (5)C6B—H6BA0.9700
C5A—H5AA0.9700C6B—H6BB0.9700
C5A—H5AB0.9700C7B—C8D1.531 (5)
C4C—C5C1.538 (5)C7B—C8B1.532 (5)
C4C—H4CA0.9700C7B—H7BA0.9700
C4C—H4CB0.9700C7B—H7BB0.9700
C5C—C6A1.529 (5)C7B—H7DA0.9700
C5C—H5CA0.9700C7B—H7DB0.9699
C5C—H5CB0.9700C8B—C9B1.533 (5)
C6A—H6AA0.9700C8B—H8BA0.9700
C6A—H6AB0.9700C8B—H8BB0.9700
C6A—H6CA0.9702C9B—C10B1.539 (5)
C6A—H6CB0.9700C9B—H9BA0.9700
C7A—C8A1.537 (5)C9B—H9BB0.9700
C7A—C8C1.540 (5)C8D—C9D1.535 (5)
C7A—H7AA0.9700C8D—H8DA0.9700
C7A—H7AB0.9700C8D—H8DB0.9700
C7A—H7CA0.9701C9D—C10B1.546 (5)
C7A—H7CB0.9701C9D—H9DA0.9700
C8A—C9A1.536 (5)C9D—H9DB0.9700
C8A—H8AA0.9700C10B—H10E0.9700
C8A—H8AB0.9700C10B—H10F0.9700
C9A—C10A1.534 (5)C10B—H10K0.9700
C9A—H9AA0.9700C10B—H10L0.9699
C9A—H9AB0.9700C11B—C12B1.549 (6)
C8C—C9C1.535 (5)C13B—C14D1.536 (5)
C8C—H8CA0.9700C13B—C14B1.538 (5)
C8C—H8CB0.9700C13B—H13E0.9700
C9C—C10A1.529 (5)C13B—H13F0.9700
C9C—H9CA0.9700C13B—H13K0.9701
C9C—H9CB0.9700C13B—H13L0.9699
C10A—H10A0.9700C14B—C15B1.536 (5)
C10A—H10B0.9700C14B—H14E0.9700
C10A—H10C0.9700C14B—H14F0.9700
C10A—H10D0.9699C15B—C16B1.540 (5)
C11A—C12A1.554 (6)C15B—H15E0.9700
C13A—C14C1.510 (5)C15B—H15F0.9700
C13A—C14A1.524 (5)C14D—C15D1.535 (5)
C13A—H13A0.9700C14D—H14G0.9700
C13A—H13B0.9700C14D—H14H0.9700
C13A—H13C0.9701C15D—C16B1.539 (5)
C13A—H13D0.9696C15D—H15G0.9700
C14A—C15A1.542 (5)C15D—H15H0.9700
C14A—H14A0.9700C16B—H16E0.9700
C14A—H14B0.9700C16B—H16F0.9700
C15A—C16A1.543 (5)C16B—H16K0.9700
C15A—H15A0.9700C16B—H16L0.9700
C15A—H15B0.9700C17B—C18B1.536 (5)
C14C—C15C1.529 (5)C17B—C18D1.538 (5)
C14C—H14C0.9700C17B—H17E0.9700
C14C—H14D0.9700C17B—H17F0.9700
C15C—C16A1.525 (5)C17B—H17K0.9701
C15C—H15C0.9700C17B—H17L0.9701
C15C—H15D0.9700C18B—C19B1.536 (5)
C16A—H16A0.9700C18B—H18E0.9700
C16A—H16B0.9700C18B—H18F0.9700
C16A—H16C0.9701C19B—C20B1.534 (5)
C16A—H16D0.9700C19B—H19E0.9700
C17A—C18C1.530 (5)C19B—H19F0.9700
C17A—C18A1.531 (5)C18D—C19D1.538 (5)
C17A—H17A0.9700C18D—H18G0.9700
C17A—H17B0.9700C18D—H18H0.9700
C17A—H17C0.9701C19D—C20B1.537 (5)
C17A—H17D0.9698C19D—H19G0.9700
C18A—C19A1.542 (5)C19D—H19H0.9700
C18A—H18A0.9700C20B—H20E0.9700
C18A—H18B0.9700C20B—H20F0.9700
C19A—C20A1.534 (5)C20B—H20K0.9699
C19A—H19A0.9700C20B—H20L0.9700
C19A—H19B0.9700C21B—C22B1.495 (7)
C18C—C19C1.542 (5)C23B—C24B1.522 (5)
C18C—H18C0.9700C23B—C24D1.558 (5)
C18C—H18D0.9700C23B—H23E0.9700
C19C—C20A1.532 (5)C23B—H23F0.9700
C19C—H19C0.9700C23B—H23K0.9702
C19C—H19D0.9700C23B—H23L0.9700
C20A—H20A0.9700C24B—C25B1.540 (5)
C20A—H20B0.9700C24B—H24E0.9700
C20A—H20C0.9700C24B—H24H0.9700
C20A—H20D0.9698C25B—C26B1.547 (5)
C21A—C22A1.548 (6)C25B—H25E0.9700
C23A—C24A1.532 (5)C25B—H25F0.9700
C23A—C24C1.531 (5)C24D—C25D1.543 (5)
C23A—H23A0.9700C24D—H24F0.9700
C23A—H23B0.9700C24D—H24G0.9700
C23A—H23C0.9701C25D—C26B1.525 (5)
C23A—H23D0.9700C25D—H25G0.9700
C24A—C25A1.528 (5)C25D—H25H0.9700
C24A—H24A0.9700C26B—H26E0.9700
C24A—H24B0.9700C26B—H26F0.9700
C25A—C26A1.507 (5)C26B—H26K0.9700
C25A—H25A0.9700C26B—H26L0.9700
C25A—H25B0.9700C27B—C28D1.520 (5)
C24C—C25C1.528 (5)C27B—C28B1.550 (5)
C24C—H24C0.9700C27B—H27C0.9700
C24C—H24D0.9700C27B—H27D0.9700
C25C—C26A1.533 (5)C27B—H27E0.9701
C25C—H25C0.9700C27B—H27F0.9700
C25C—H25D0.9700C28B—C29B1.545 (5)
C26A—H26A0.9700C28B—H28C0.9700
C26A—H26B0.9700C28B—H28D0.9700
C26A—H26C0.9700C29B—C30B1.543 (5)
C26A—H26D0.9700C29B—H29C0.9700
C27A—C28A1.531 (4)C29B—H29D0.9700
C27A—H27A0.9700C28D—C29D1.538 (5)
C27A—H27B0.9700C28D—H28E0.9700
C28A—C29A1.521 (4)C28D—H28F0.9700
C28A—H28A0.9700C29D—C30B1.540 (5)
C28A—H28B0.9700C29D—H29E0.9700
C29A—C30A1.525 (4)C29D—H29F0.9700
C29A—H29A0.9700C30B—H30C0.9700
C29A—H29B0.9700C30B—H30D0.9700
C30A—H30A0.9700C30B—H30E0.9698
C30A—H30B0.9700C30B—H30F0.9700
O2A···Cl4Ai2.876 (3)O2B···Cl4Bi3.022 (3)
O3A—Er1A—O5A88.49 (9)O3B—Er1B—O5B87.32 (9)
O3A—Er1A—O1A88.56 (9)O3B—Er1B—O1B88.74 (9)
O5A—Er1A—O1A87.75 (9)O5B—Er1B—O1B88.51 (9)
O3A—Er1A—Cl12174.81 (7)O3B—Er1B—Cl2188.78 (7)
O5A—Er1A—Cl1286.63 (7)O5B—Er1B—Cl21173.35 (7)
O1A—Er1A—Cl1289.46 (7)O1B—Er1B—Cl2186.02 (6)
O3A—Er1A—Cl1385.83 (6)O3B—Er1B—Cl2387.43 (6)
O5A—Er1A—Cl1389.65 (7)O5B—Er1B—Cl2389.18 (7)
O1A—Er1A—Cl13173.88 (7)O1B—Er1B—Cl23175.61 (6)
Cl12—Er1A—Cl1395.92 (4)Cl21—Er1B—Cl2396.03 (3)
O3A—Er1A—Cl1188.81 (7)O3B—Er1B—Cl22172.28 (7)
O5A—Er1A—Cl11174.11 (7)O5B—Er1B—Cl2285.81 (7)
O1A—Er1A—Cl1186.95 (6)O1B—Er1B—Cl2287.57 (7)
Cl12—Er1A—Cl1195.88 (4)Cl21—Er1B—Cl2297.72 (4)
Cl13—Er1A—Cl1195.38 (4)Cl23—Er1B—Cl2295.98 (4)
O1A—P1A—N2A109.50 (15)O1B—P1B—N2B108.75 (15)
O1A—P1A—N3A119.27 (16)O1B—P1B—N3B120.37 (16)
N2A—P1A—N3A106.81 (17)N2B—P1B—N3B106.86 (17)
O1A—P1A—N1A103.34 (14)O1B—P1B—N1B103.07 (14)
N2A—P1A—N1A114.81 (17)N2B—P1B—N1B114.02 (16)
N3A—P1A—N1A103.31 (15)N3B—P1B—N1B103.95 (16)
O3A—P2A—N5A119.72 (17)O3B—P2B—N5B119.56 (15)
O3A—P2A—N6A108.37 (15)O3B—P2B—N6B108.51 (15)
N5A—P2A—N6A106.72 (19)N5B—P2B—N6B107.00 (16)
O3A—P2A—N4A103.76 (14)O3B—P2B—N4B103.28 (14)
N5A—P2A—N4A103.69 (17)N5B—P2B—N4B104.35 (15)
N6A—P2A—N4A114.92 (16)N6B—P2B—N4B114.40 (16)
O5A—P3A—N8A119.35 (19)O5B—P3B—N9B108.8 (2)
O5A—P3A—N9A108.85 (17)O5B—P3B—N8B119.6 (2)
N8A—P3A—N9A106.32 (19)N9B—P3B—N8B107.6 (3)
O5A—P3A—N7A103.33 (14)O5B—P3B—N7B103.41 (15)
N8A—P3A—N7A104.69 (18)N9B—P3B—N7B113.9 (2)
N9A—P3A—N7A114.61 (18)N8B—P3B—N7B103.7 (2)
P1A—O1A—Er1A151.05 (15)P1B—O1B—Er1B150.80 (15)
C1A—O2A—Cl4Ai125.4 (3)C1B—O2B—Cl4Bi122.5 (3)
P2A—O3A—Er1A153.13 (15)P2B—O3B—Er1B151.27 (15)
P3A—O5A—Er1A152.74 (16)P3B—O5B—Er1B154.87 (16)
C1A—N1A—P1A126.4 (3)C1B—N1B—P1B126.1 (3)
C1A—N1A—H1AA116.8C1B—N1B—H1BA117.0
P1A—N1A—H1AA116.8P1B—N1B—H1BA117.0
C3A—N2A—C6A111.3 (3)C3B—N2B—C6B111.9 (3)
C3A—N2A—P1A122.6 (2)C3B—N2B—P1B120.7 (2)
C6A—N2A—P1A125.7 (3)C6B—N2B—P1B125.8 (3)
C10A—N3A—C7A110.0 (3)C10B—N3B—C7B109.8 (3)
C10A—N3A—P1A122.8 (3)C10B—N3B—P1B121.6 (3)
C7A—N3A—P1A120.3 (3)C7B—N3B—P1B121.4 (3)
C11A—N4A—P2A124.6 (3)C11B—N4B—P2B125.9 (3)
C11A—N4A—H4AC117.7C11B—N4B—H4BC117.1
P2A—N4A—H4AC117.7P2B—N4B—H4BC117.1
C16A—N5A—C13A110.8 (3)C13B—N5B—C16B110.3 (3)
C16A—N5A—P2A121.3 (3)C13B—N5B—P2B122.3 (2)
C13A—N5A—P2A122.5 (3)C16B—N5B—P2B122.9 (3)
C20A—N6A—C17A111.5 (3)C17B—N6B—C20B109.8 (3)
C20A—N6A—P2A119.9 (3)C17B—N6B—P2B127.1 (3)
C17A—N6A—P2A126.5 (3)C20B—N6B—P2B120.3 (3)
C21A—N7A—P3A127.2 (3)C21B—N7B—P3B125.5 (3)
C21A—N7A—H7AC116.4C21B—N7B—H7BC117.2
P3A—N7A—H7AC116.4P3B—N7B—H7BC117.2
C26A—N8A—C23A109.4 (3)C23B—N8B—C26B109.0 (4)
C26A—N8A—P3A120.0 (3)C23B—N8B—P3B123.1 (4)
C23A—N8A—P3A122.9 (3)C26B—N8B—P3B121.1 (4)
C30A—N9A—C27A111.6 (3)C30B—N9B—C27B109.4 (4)
C30A—N9A—P3A121.3 (3)C30B—N9B—P3B120.9 (3)
C27A—N9A—P3A126.3 (3)C27B—N9B—P3B129.0 (4)
O2A—C1A—N1A125.9 (3)O2B—C1B—N1B125.8 (4)
O2A—C1A—C2A119.7 (3)O2B—C1B—C2B118.8 (3)
N1A—C1A—C2A114.4 (3)N1B—C1B—C2B115.4 (3)
C1A—C2A—Cl2A111.0 (3)C1B—C2B—Cl1B107.6 (3)
C1A—C2A—Cl3A110.7 (3)C1B—C2B—Cl2B110.5 (3)
Cl2A—C2A—Cl3A108.7 (2)Cl1B—C2B—Cl2B110.1 (2)
C1A—C2A—Cl1A108.8 (3)C1B—C2B—Cl3B110.1 (3)
Cl2A—C2A—Cl1A108.8 (2)Cl1B—C2B—Cl3B109.7 (2)
Cl3A—C2A—Cl1A108.7 (2)Cl2B—C2B—Cl3B108.8 (2)
N2A—C3A—C4C105.3 (6)N2B—C3B—C4B105.0 (3)
N2A—C3A—C4A106.5 (8)N2B—C3B—H3BA110.8
C4C—C3A—C4A17.5 (11)C4B—C3B—H3BA110.8
N2A—C3A—H3AA110.4N2B—C3B—H3BB110.8
C4C—C3A—H3AA125.5C4B—C3B—H3BB110.8
C4A—C3A—H3AA110.4H3BA—C3B—H3BB108.8
N2A—C3A—H3AB110.4C5B—C4B—C3B104.0 (4)
C4C—C3A—H3AB95.3C5B—C4B—H4BA111.0
C4A—C3A—H3AB110.4C3B—C4B—H4BA111.0
H3AA—C3A—H3AB108.6C5B—C4B—H4BB111.0
N2A—C3A—H3CA108.8C3B—C4B—H4BB111.0
C4C—C3A—H3CA106.0H4BA—C4B—H4BB109.0
C4A—C3A—H3CA89.4C6B—C5B—C4B106.2 (4)
H3AA—C3A—H3CA23.4C6B—C5B—H5BA110.5
H3AB—C3A—H3CA127.9C4B—C5B—H5BA110.5
N2A—C3A—H3CB112.4C6B—C5B—H5BB110.5
C4C—C3A—H3CB115.1C4B—C5B—H5BB110.5
C4A—C3A—H3CB127.6H5BA—C5B—H5BB108.7
H3AA—C3A—H3CB87.4N2B—C6B—C5B102.1 (3)
H3AB—C3A—H3CB22.7N2B—C6B—H6BA111.3
H3CA—C3A—H3CB108.9C5B—C6B—H6BA111.3
C3A—C4A—C5A101.3 (11)N2B—C6B—H6BB111.3
C3A—C4A—H4AA111.5C5B—C6B—H6BB111.3
C5A—C4A—H4AA111.5H6BA—C6B—H6BB109.2
C3A—C4A—H4AB111.5N3B—C7B—C8D103.6 (7)
C5A—C4A—H4AB111.5N3B—C7B—C8B103.6 (8)
H4AA—C4A—H4AB109.3C8D—C7B—C8B25.9 (6)
C6A—C5A—C4A106.7 (12)N3B—C7B—H7BA111.0
C6A—C5A—H5AA110.4C8D—C7B—H7BA131.9
C4A—C5A—H5AA110.4C8B—C7B—H7BA111.0
C6A—C5A—H5AB110.4N3B—C7B—H7BB111.0
C4A—C5A—H5AB110.4C8D—C7B—H7BB87.5
H5AA—C5A—H5AB108.6C8B—C7B—H7BB111.0
C3A—C4C—C5C102.3 (9)H7BA—C7B—H7BB109.0
C3A—C4C—H4CA111.3N3B—C7B—H7DA109.7
C5C—C4C—H4CA111.3C8D—C7B—H7DA108.3
C3A—C4C—H4CB111.3C8B—C7B—H7DA84.3
C5C—C4C—H4CB111.3H7BA—C7B—H7DA28.6
H4CA—C4C—H4CB109.2H7BB—C7B—H7DA130.9
C6A—C5C—C4C103.3 (9)N3B—C7B—H7DB111.8
C6A—C5C—H5CA111.1C8D—C7B—H7DB114.4
C4C—C5C—H5CA111.1C8B—C7B—H7DB134.2
C6A—C5C—H5CB111.1H7BA—C7B—H7DB82.7
C4C—C5C—H5CB111.1H7BB—C7B—H7DB28.8
H5CA—C5C—H5CB109.1H7DA—C7B—H7DB108.9
N2A—C6A—C5A103.4 (8)C7B—C8B—C9B106.5 (11)
N2A—C6A—C5C102.1 (6)C7B—C8B—H8BA110.4
C5A—C6A—C5C26.3 (6)C9B—C8B—H8BA110.4
N2A—C6A—H6AA111.1C7B—C8B—H8BB110.4
C5A—C6A—H6AA111.1C9B—C8B—H8BB110.4
C5C—C6A—H6AA133.0H8BA—C8B—H8BB108.6
N2A—C6A—H6AB111.1C8B—C9B—C10B99.5 (10)
C5A—C6A—H6AB111.1C8B—C9B—H9BA111.9
C5C—C6A—H6AB87.8C10B—C9B—H9BA111.9
H6AA—C6A—H6AB109.0C8B—C9B—H9BB111.9
N2A—C6A—H6CA113.4C10B—C9B—H9BB111.9
C5A—C6A—H6CA87.0H9BA—C9B—H9BB109.6
C5C—C6A—H6CA111.0C7B—C8D—C9D101.3 (9)
H6AA—C6A—H6CA24.7C7B—C8D—H8DA111.5
H6AB—C6A—H6CA125.8C9D—C8D—H8DA111.5
N2A—C6A—H6CB110.5C7B—C8D—H8DB111.5
C5A—C6A—H6CB131.2C9D—C8D—H8DB111.5
C5C—C6A—H6CB110.4H8DA—C8D—H8DB109.3
H6AA—C6A—H6CB88.4C8D—C9D—C10B101.3 (9)
H6AB—C6A—H6CB23.5C8D—C9D—H9DA111.5
H6CA—C6A—H6CB109.2C10B—C9D—H9DA111.5
N3A—C7A—C8A101.7 (6)C8D—C9D—H9DB111.5
N3A—C7A—C8C103.0 (9)C10B—C9D—H9DB111.5
C8A—C7A—C8C23.7 (11)H9DA—C9D—H9DB109.3
N3A—C7A—H7AA111.4N3B—C10B—C9B107.5 (8)
C8A—C7A—H7AA111.4N3B—C10B—C9D104.9 (6)
C8C—C7A—H7AA89.5C9B—C10B—C9D22.7 (6)
N3A—C7A—H7AB111.4N3B—C10B—H10E110.2
C8A—C7A—H7AB111.4C9B—C10B—H10E110.2
C8C—C7A—H7AB130.0C9D—C10B—H10E129.9
H7AA—C7A—H7AB109.3N3B—C10B—H10F110.2
N3A—C7A—H7CA117.9C9B—C10B—H10F110.2
C8A—C7A—H7CA133.1C9D—C10B—H10F90.9
C8C—C7A—H7CA116.5H10E—C10B—H10F108.5
H7AA—C7A—H7CA32.5N3B—C10B—H10K111.2
H7AB—C7A—H7CA77.8C9B—C10B—H10K91.1
N3A—C7A—H7CB100.5C9D—C10B—H10K112.4
C8A—C7A—H7CB85.7H10E—C10B—H10K20.5
C8C—C7A—H7CB108.5H10F—C10B—H10K124.1
H7AA—C7A—H7CB138.7N3B—C10B—H10L110.9
H7AB—C7A—H7CB31.7C9B—C10B—H10L125.3
H7CA—C7A—H7CB109.0C9D—C10B—H10L108.3
C9A—C8A—C7A97.9 (8)H10E—C10B—H10L91.4
C9A—C8A—H8AA112.2H10F—C10B—H10L18.8
C7A—C8A—H8AA112.2H10K—C10B—H10L109.1
C9A—C8A—H8AB112.2O4B—C11B—N4B123.6 (4)
C7A—C8A—H8AB112.2O4B—C11B—C12B120.7 (4)
H8AA—C8A—H8AB109.8N4B—C11B—C12B115.7 (4)
C10A—C9A—C8A101.6 (9)C11B—C12B—Cl6B112.2 (3)
C10A—C9A—H9AA111.5C11B—C12B—Cl4B108.7 (3)
C8A—C9A—H9AA111.5Cl6B—C12B—Cl4B111.0 (3)
C10A—C9A—H9AB111.5C11B—C12B—Cl5B107.4 (3)
C8A—C9A—H9AB111.5Cl6B—C12B—Cl5B108.2 (3)
H9AA—C9A—H9AB109.3Cl4B—C12B—Cl5B109.2 (3)
C9C—C8C—C7A110.5 (13)N5B—C13B—C14D104.9 (7)
C9C—C8C—H8CA109.5N5B—C13B—C14B102.1 (5)
C7A—C8C—H8CA109.5C14D—C13B—C14B27.0 (6)
C9C—C8C—H8CB109.5N5B—C13B—H13E111.3
C7A—C8C—H8CB109.5C14D—C13B—H13E85.8
H8CA—C8C—H8CB108.1C14B—C13B—H13E111.3
C10A—C9C—C8C99.7 (12)N5B—C13B—H13F111.3
C10A—C9C—H9CA111.8C14D—C13B—H13F131.1
C8C—C9C—H9CA111.8C14B—C13B—H13F111.3
C10A—C9C—H9CB111.8H13E—C13B—H13F109.2
C8C—C9C—H9CB111.8N5B—C13B—H13K110.0
H9CA—C9C—H9CB109.6C14D—C13B—H13K108.0
N3A—C10A—C9C109.8 (8)C14B—C13B—H13K131.9
N3A—C10A—C9A102.4 (6)H13E—C13B—H13K23.1
C9C—C10A—C9A24.4 (6)H13F—C13B—H13K89.4
N3A—C10A—H10A111.3N5B—C13B—H13L111.0
C9C—C10A—H10A87.1C14D—C13B—H13L114.3
C9A—C10A—H10A111.3C14B—C13B—H13L91.4
N3A—C10A—H10B111.3H13E—C13B—H13L125.4
C9C—C10A—H10B125.3H13F—C13B—H13L21.1
C9A—C10A—H10B111.3H13K—C13B—H13L108.5
H10A—C10A—H10B109.2C15B—C14B—C13B98.0 (6)
N3A—C10A—H10C102.4C15B—C14B—H14E112.2
C9C—C10A—H10C105.7C13B—C14B—H14E112.2
C9A—C10A—H10C129.9C15B—C14B—H14F112.2
H10A—C10A—H10C18.6C13B—C14B—H14F112.2
H10B—C10A—H10C99.0H14E—C14B—H14F109.8
N3A—C10A—H10D116.4C14B—C15B—C16B100.5 (7)
C9C—C10A—H10D113.0C14B—C15B—H15E111.7
C9A—C10A—H10D98.2C16B—C15B—H15E111.7
H10A—C10A—H10D115.5C14B—C15B—H15F111.7
H10B—C10A—H10D13.1C16B—C15B—H15F111.7
H10C—C10A—H10D108.4H15E—C15B—H15F109.4
O4A—C11A—N4A125.6 (4)C15D—C14D—C13B106.7 (10)
O4A—C11A—C12A118.6 (4)C15D—C14D—H14G110.4
N4A—C11A—C12A115.8 (4)C13B—C14D—H14G110.4
C11A—C12A—Cl4A110.2 (3)C15D—C14D—H14H110.4
C11A—C12A—Cl6A112.4 (3)C13B—C14D—H14H110.4
Cl4A—C12A—Cl6A110.3 (3)H14G—C14D—H14H108.6
C11A—C12A—Cl5A106.0 (3)C14D—C15D—C16B101.8 (9)
Cl4A—C12A—Cl5A111.3 (3)C14D—C15D—H15G111.4
Cl6A—C12A—Cl5A106.5 (3)C16B—C15D—H15G111.4
N5A—C13A—C14C102.5 (4)C14D—C15D—H15H111.4
N5A—C13A—C14A102.2 (4)C16B—C15D—H15H111.4
C14C—C13A—C14A24.7 (5)H15G—C15D—H15H109.3
N5A—C13A—H13A111.3N5B—C16B—C15D107.1 (7)
C14C—C13A—H13A88.8N5B—C16B—C15B101.5 (5)
C14A—C13A—H13A111.3C15D—C16B—C15B23.9 (9)
N5A—C13A—H13B111.3N5B—C16B—H16E111.5
C14C—C13A—H13B131.2C15D—C16B—H16E88.1
C14A—C13A—H13B111.3C15B—C16B—H16E111.5
H13A—C13A—H13B109.2N5B—C16B—H16F111.5
N5A—C13A—H13C116.4C15D—C16B—H16F126.9
C14C—C13A—H13C114.9C15B—C16B—H16F111.5
C14A—C13A—H13C132.5H16E—C16B—H16F109.3
H13A—C13A—H13C30.2N5B—C16B—H16K109.8
H13B—C13A—H13C80.3C15D—C16B—H16K105.9
N5A—C13A—H13D103.1C15B—C16B—H16K128.6
C14C—C13A—H13D109.4H16E—C16B—H16K18.6
C14A—C13A—H13D85.7H16F—C16B—H16K93.8
H13A—C13A—H13D136.4N5B—C16B—H16L110.4
H13B—C13A—H13D30.3C15D—C16B—H16L115.0
H13C—C13A—H13D109.7C15B—C16B—H16L96.9
C13A—C14A—C15A95.4 (5)H16E—C16B—H16L122.3
C13A—C14A—H14A112.7H16F—C16B—H16L15.8
C15A—C14A—H14A112.7H16K—C16B—H16L108.4
C13A—C14A—H14B112.7N6B—C17B—C18B103.9 (8)
C15A—C14A—H14B112.7N6B—C17B—C18D101.5 (5)
H14A—C14A—H14B110.2C18B—C17B—C18D20.2 (11)
C14A—C15A—C16A102.3 (6)N6B—C17B—H17E111.0
C14A—C15A—H15A111.3C18B—C17B—H17E111.0
C16A—C15A—H15A111.3C18D—C17B—H17E93.9
C14A—C15A—H15B111.3N6B—C17B—H17F111.0
C16A—C15A—H15B111.3C18B—C17B—H17F111.0
H15A—C15A—H15B109.2C18D—C17B—H17F129.0
C13A—C14C—C15C112.9 (6)H17E—C17B—H17F109.0
C13A—C14C—H14C109.0N6B—C17B—H17K112.1
C15C—C14C—H14C109.0C18B—C17B—H17K126.9
C13A—C14C—H14D109.0C18D—C17B—H17K111.9
C15C—C14C—H14D109.0H17E—C17B—H17K19.3
H14C—C14C—H14D107.8H17F—C17B—H17K91.4
C16A—C15C—C14C100.2 (5)N6B—C17B—H17L112.8
C16A—C15C—H15C111.7C18B—C17B—H17L89.4
C14C—C15C—H15C111.7C18D—C17B—H17L108.5
C16A—C15C—H15D111.7H17E—C17B—H17L124.7
C14C—C15C—H15D111.7H17F—C17B—H17L22.3
H15C—C15C—H15D109.5H17K—C17B—H17L109.9
N5A—C16A—C15C109.6 (4)C19B—C18B—C17B113.5 (12)
N5A—C16A—C15A98.7 (4)C19B—C18B—H18E108.9
C15C—C16A—C15A23.5 (4)C17B—C18B—H18E108.9
N5A—C16A—H16A112.0C19B—C18B—H18F108.9
C15C—C16A—H16A88.6C17B—C18B—H18F108.9
C15A—C16A—H16A112.0H18E—C18B—H18F107.7
N5A—C16A—H16B112.0C20B—C19B—C18B100.8 (11)
C15C—C16A—H16B122.7C20B—C19B—H19E111.6
C15A—C16A—H16B112.0C18B—C19B—H19E111.6
H16A—C16A—H16B109.7C20B—C19B—H19F111.6
N5A—C16A—H16C102.0C18B—C19B—H19F111.6
C15C—C16A—H16C106.0H19E—C19B—H19F109.4
C15A—C16A—H16C129.4C17B—C18D—C19D95.0 (8)
H16A—C16A—H16C17.8C17B—C18D—H18G112.7
H16B—C16A—H16C102.0C19D—C18D—H18G112.7
N5A—C16A—H16D116.3C17B—C18D—H18H112.7
C15C—C16A—H16D113.6C19D—C18D—H18H112.7
C15A—C16A—H16D102.8H18G—C18D—H18H110.2
H16A—C16A—H16D113.6C20B—C19D—C18D101.1 (8)
H16B—C16A—H16D9.4C20B—C19D—H19G111.5
H16C—C16A—H16D108.3C18D—C19D—H19G111.6
N6A—C17A—C18C101.4 (8)C20B—C19D—H19H111.5
N6A—C17A—C18A99.5 (6)C18D—C19D—H19H111.5
C18C—C17A—C18A36.2 (6)H19G—C19D—H19H109.4
N6A—C17A—H17A111.9N6B—C20B—C19B111.5 (8)
C18C—C17A—H17A138.7N6B—C20B—C19D99.1 (6)
C18A—C17A—H17A111.9C19B—C20B—C19D22.0 (9)
N6A—C17A—H17B111.9N6B—C20B—H20E109.3
C18C—C17A—H17B78.0C19B—C20B—H20E109.3
C18A—C17A—H17B111.9C19D—C20B—H20E98.2
H17A—C17A—H17B109.6N6B—C20B—H20F109.3
N6A—C17A—H17C114.4C19B—C20B—H20F109.3
C18C—C17A—H17C118.5C19D—C20B—H20F131.3
C18A—C17A—H17C88.0H20E—C20B—H20F108.0
H17A—C17A—H17C24.2N6B—C20B—H20K110.7
H17B—C17A—H17C125.1C19B—C20B—H20K120.0
N6A—C17A—H17D106.4C19D—C20B—H20K111.8
C18C—C17A—H17D106.4H20E—C20B—H20K14.5
C18A—C17A—H17D139.0H20F—C20B—H20K94.3
H17A—C17A—H17D87.3N6B—C20B—H20L112.3
H17B—C17A—H17D28.4C19B—C20B—H20L91.6
H17C—C17A—H17D108.6C19D—C20B—H20L113.4
C17A—C18A—C19A99.4 (10)H20E—C20B—H20L121.5
C17A—C18A—H18A111.9H20F—C20B—H20L18.8
C19A—C18A—H18A111.9H20K—C20B—H20L109.3
C17A—C18A—H18B111.9O6B—C21B—N7B126.3 (5)
C19A—C18A—H18B111.9O6B—C21B—C22B121.4 (4)
H18A—C18A—H18B109.6N7B—C21B—C22B112.3 (4)
C20A—C19A—C18A99.0 (9)C21B—C22B—Cl8B111.9 (3)
C20A—C19A—H19A112.0C21B—C22B—Cl9B112.5 (3)
C18A—C19A—H19A112.0Cl8B—C22B—Cl9B107.8 (3)
C20A—C19A—H19B112.0C21B—C22B—Cl7B111.1 (4)
C18A—C19A—H19B112.0Cl8B—C22B—Cl7B106.8 (3)
H19A—C19A—H19B109.6Cl9B—C22B—Cl7B106.4 (3)
C17A—C18C—C19C108.6 (11)N8B—C23B—C24B113.6 (6)
C17A—C18C—H18C110.0N8B—C23B—C24D94.4 (6)
C19C—C18C—H18C110.0C24B—C23B—C24D23.2 (6)
C17A—C18C—H18D110.0N8B—C23B—H23E108.9
C19C—C18C—H18D110.0C24B—C23B—H23E108.9
H18C—C18C—H18D108.4C24D—C23B—H23E129.9
C20A—C19C—C18C101.0 (12)N8B—C23B—H23F108.9
C20A—C19C—H19C111.6C24B—C23B—H23F108.8
C18C—C19C—H19C111.6C24D—C23B—H23F105.4
C20A—C19C—H19D111.6H23E—C23B—H23F107.7
C18C—C19C—H19D111.6N8B—C23B—H23K111.3
H19C—C19C—H19D109.4C24B—C23B—H23K95.3
N6A—C20A—C19C108.0 (7)C24D—C23B—H23K115.5
N6A—C20A—C19A101.1 (7)H23E—C23B—H23K14.6
C19C—C20A—C19A16.0 (14)H23F—C23B—H23K118.6
N6A—C20A—H20A111.5N8B—C23B—H23L109.5
C19C—C20A—H20A119.8C24B—C23B—H23L117.8
C19A—C20A—H20A111.5C24D—C23B—H23L116.8
N6A—C20A—H20B111.5H23E—C23B—H23L96.7
C19C—C20A—H20B95.6H23F—C23B—H23L11.8
C19A—C20A—H20B111.5H23K—C23B—H23L108.5
H20A—C20A—H20B109.4C23B—C24B—C25B100.7 (7)
N6A—C20A—H20C105.8C23B—C24B—H24E111.6
C19C—C20A—H20C106.4C25B—C24B—H24E111.6
C19A—C20A—H20C95.1C23B—C24B—H24H111.7
H20A—C20A—H20C19.8C25B—C24B—H24H111.6
H20B—C20A—H20C127.7H24E—C24B—H24H109.4
N6A—C20A—H20D114.8C24B—C25B—C26B112.4 (8)
C19C—C20A—H20D112.7C24B—C25B—H25E109.1
C19A—C20A—H20D128.0C26B—C25B—H25E109.1
H20A—C20A—H20D89.4C24B—C25B—H25F109.1
H20B—C20A—H20D21.2C26B—C25B—H25F109.1
H20C—C20A—H20D108.7H25E—C25B—H25F107.9
O6A—C21A—N7A125.4 (4)C25D—C24D—C23B104.5 (8)
O6A—C21A—C22A120.5 (4)C25D—C24D—H24F110.8
N7A—C21A—C22A114.2 (4)C23B—C24D—H24F110.8
C21A—C22A—Cl9A111.2 (3)C25D—C24D—H24G110.9
C21A—C22A—Cl8A110.8 (3)C23B—C24D—H24G110.9
Cl9A—C22A—Cl8A109.9 (3)H24F—C24D—H24G108.9
C21A—C22A—Cl7A107.3 (3)C26B—C25D—C24D86.9 (7)
Cl9A—C22A—Cl7A109.5 (3)C26B—C25D—H25G114.2
Cl8A—C22A—Cl7A108.0 (3)C24D—C25D—H25G114.2
N8A—C23A—C24A105.6 (3)C26B—C25D—H25H114.2
N8A—C23A—C24C106.4 (5)C24D—C25D—H25H114.1
C24A—C23A—C24C26.7 (5)H25G—C25D—H25H111.3
N8A—C23A—H23A110.6N8B—C26B—C25D105.1 (6)
C24A—C23A—H23A110.6N8B—C26B—C25B104.3 (6)
C24C—C23A—H23A131.1C25D—C26B—C25B23.7 (6)
N8A—C23A—H23B110.6N8B—C26B—H26E110.9
C24A—C23A—H23B110.6C25D—C26B—H26E129.5
C24C—C23A—H23B86.0C25B—C26B—H26E110.9
H23A—C23A—H23B108.8N8B—C26B—H26F110.9
N8A—C23A—H23C102.0C25D—C26B—H26F89.1
C24A—C23A—H23C106.7C25B—C26B—H26F110.9
C24C—C23A—H23C130.6H26E—C26B—H26F108.9
H23A—C23A—H23C11.8N8B—C26B—H26K112.5
H23B—C23A—H23C120.2C25D—C26B—H26K117.1
N8A—C23A—H23D115.8C25B—C26B—H26K97.0
C24A—C23A—H23D116.8H26E—C26B—H26K14.4
C24C—C23A—H23D94.2H26F—C26B—H26K119.4
H23A—C23A—H23D97.3N8B—C26B—H26L111.3
H23B—C23A—H23D11.5C25D—C26B—H26L101.2
H23C—C23A—H23D108.7C25B—C26B—H26L121.9
C25A—C24A—C23A104.3 (4)H26E—C26B—H26L97.5
C25A—C24A—H24A110.9H26F—C26B—H26L12.8
C23A—C24A—H24A110.9H26K—C26B—H26L109.1
C25A—C24A—H24B110.9N9B—C27B—C28D102.4 (5)
C23A—C24A—H24B110.9N9B—C27B—C28B98.7 (5)
H24A—C24A—H24B108.9C28D—C27B—C28B26.0 (5)
C24A—C25A—C26A104.9 (4)N9B—C27B—H27C112.0
C24A—C25A—H25A110.8C28D—C27B—H27C130.9
C26A—C25A—H25A110.8C28B—C27B—H27C112.0
C24A—C25A—H25B110.8N9B—C27B—H27D112.0
C26A—C25A—H25B110.8C28D—C27B—H27D87.2
H25A—C25A—H25B108.8C28B—C27B—H27D112.0
C25C—C24C—C23A100.1 (6)H27C—C27B—H27D109.7
C25C—C24C—H24C111.8N9B—C27B—H27E109.7
C23A—C24C—H24C111.8C28D—C27B—H27E112.6
C25C—C24C—H24D111.8C28B—C27B—H27E90.4
C23A—C24C—H24D111.8H27C—C27B—H27E23.0
H24C—C24C—H24D109.5H27D—C27B—H27E128.0
C26A—C25C—C24C106.2 (6)N9B—C27B—H27F110.8
C26A—C25C—H25C110.5C28D—C27B—H27F112.6
C24C—C25C—H25C110.5C28B—C27B—H27F135.7
C26A—C25C—H25D110.5H27C—C27B—H27F87.1
C24C—C25C—H25D110.5H27D—C27B—H27F26.3
H25C—C25C—H25D108.7H27E—C27B—H27F108.7
N8A—C26A—C25C103.5 (5)C29B—C28B—C27B95.9 (6)
N8A—C26A—C25A102.2 (4)C29B—C28B—H28C112.6
C25C—C26A—C25A22.3 (6)C27B—C28B—H28C112.6
N8A—C26A—H26A111.3C29B—C28B—H28D112.6
C25C—C26A—H26A90.7C27B—C28B—H28D112.6
C25A—C26A—H26A111.3H28C—C28B—H28D110.1
N8A—C26A—H26B111.3C30B—C29B—C28B98.2 (6)
C25C—C26A—H26B128.8C30B—C29B—H29C112.1
C25A—C26A—H26B111.3C28B—C29B—H29C112.1
H26A—C26A—H26B109.2C30B—C29B—H29D112.1
N8A—C26A—H26C119.3C28B—C29B—H29D112.1
C25C—C26A—H26C113.6H29C—C29B—H29D109.8
C25A—C26A—H26C129.4C27B—C28D—C29D114.6 (6)
H26A—C26A—H26C29.2C27B—C28D—H28E108.6
H26B—C26A—H26C80.5C29D—C28D—H28E108.6
N8A—C26A—H26D99.0C27B—C28D—H28F108.6
C25C—C26A—H26D112.2C29D—C28D—H28F108.6
C25A—C26A—H26D90.8H28E—C28D—H28F107.6
H26A—C26A—H26D136.6C28D—C29D—C30B98.1 (6)
H26B—C26A—H26D28.1C28D—C29D—H29E112.2
H26C—C26A—H26D108.4C30B—C29D—H29E112.2
N9A—C27A—C28A101.7 (4)C28D—C29D—H29F112.2
N9A—C27A—H27A111.4C30B—C29D—H29F112.2
C28A—C27A—H27A111.4H29E—C29D—H29F109.8
N9A—C27A—H27B111.4N9B—C30B—C29D111.7 (5)
C28A—C27A—H27B111.4N9B—C30B—C29B101.0 (5)
H27A—C27A—H27B109.3C29D—C30B—C29B24.1 (6)
C29A—C28A—C27A105.9 (5)N9B—C30B—H30C111.6
C29A—C28A—H28A110.5C29D—C30B—H30C122.6
C27A—C28A—H28A110.5C29B—C30B—H30C111.6
C29A—C28A—H28B110.5N9B—C30B—H30D111.6
C27A—C28A—H28B110.5C29D—C30B—H30D87.4
H28A—C28A—H28B108.7C29B—C30B—H30D111.6
C28A—C29A—C30A102.3 (5)H30C—C30B—H30D109.4
C28A—C29A—H29A111.3N9B—C30B—H30E110.1
C30A—C29A—H29A111.3C29D—C30B—H30E113.0
C28A—C29A—H29B111.3C29B—C30B—H30E98.8
C30A—C29A—H29B111.3H30C—C30B—H30E14.1
H29A—C29A—H29B109.2H30D—C30B—H30E121.3
N9A—C30A—C29A106.4 (4)N9B—C30B—H30F109.2
N9A—C30A—H30A110.4C29D—C30B—H30F104.4
C29A—C30A—H30A110.4C29B—C30B—H30F128.4
N9A—C30A—H30B110.4H30C—C30B—H30F95.0
C29A—C30A—H30B110.4H30D—C30B—H30F17.9
H30A—C30A—H30B108.6H30E—C30B—H30F108.2
N2A—P1A—O1A—Er1A170.1 (3)N2B—P1B—O1B—Er1B170.9 (3)
N3A—P1A—O1A—Er1A−66.5 (4)N3B—P1B—O1B—Er1B−65.5 (4)
N1A—P1A—O1A—Er1A47.3 (4)N1B—P1B—O1B—Er1B49.5 (3)
O3A—Er1A—O1A—P1A−115.9 (3)O3B—Er1B—O1B—P1B−118.2 (3)
O5A—Er1A—O1A—P1A155.5 (3)O5B—Er1B—O1B—P1B154.5 (3)
Cl12—Er1A—O1A—P1A68.9 (3)Cl21—Er1B—O1B—P1B−29.3 (3)
Cl13—Er1A—O1A—P1A−139.6 (5)Cl23—Er1B—O1B—P1B−147.4 (6)
Cl11—Er1A—O1A—P1A−27.0 (3)Cl22—Er1B—O1B—P1B68.6 (3)
N5A—P2A—O3A—Er1A−69.3 (4)N5B—P2B—O3B—Er1B−64.3 (3)
N6A—P2A—O3A—Er1A168.1 (3)N6B—P2B—O3B—Er1B172.7 (3)
N4A—P2A—O3A—Er1A45.6 (4)N4B—P2B—O3B—Er1B51.0 (3)
O5A—Er1A—O3A—P2A−112.2 (3)O5B—Er1B—O3B—P2B−117.8 (3)
O1A—Er1A—O3A—P2A160.0 (3)O1B—Er1B—O3B—P2B153.6 (3)
Cl12—Er1A—O3A—P2A−132.3 (6)Cl21—Er1B—O3B—P2B67.6 (3)
Cl13—Er1A—O3A—P2A−22.4 (3)Cl23—Er1B—O3B—P2B−28.5 (3)
Cl11—Er1A—O3A—P2A73.0 (3)Cl22—Er1B—O3B—P2B−145.0 (3)
N8A—P3A—O5A—Er1A−72.3 (4)N9B—P3B—O5B—Er1B168.0 (4)
N9A—P3A—O5A—Er1A165.5 (3)N8B—P3B—O5B—Er1B−67.9 (5)
N7A—P3A—O5A—Er1A43.3 (4)N7B—P3B—O5B—Er1B46.6 (4)
O3A—Er1A—O5A—P3A155.4 (3)O3B—Er1B—O5B—P3B156.4 (4)
O1A—Er1A—O5A—P3A−116.0 (3)O1B—Er1B—O5B—P3B−114.8 (4)
Cl12—Er1A—O5A—P3A−26.4 (3)Cl21—Er1B—O5B—P3B−149.5 (4)
Cl13—Er1A—O5A—P3A69.6 (3)Cl23—Er1B—O5B—P3B68.9 (4)
Cl11—Er1A—O5A—P3A−141.8 (5)Cl22—Er1B—O5B—P3B−27.1 (4)
O1A—P1A—N1A—C1A171.2 (3)O1B—P1B—N1B—C1B169.9 (3)
N2A—P1A—N1A—C1A52.0 (4)N2B—P1B—N1B—C1B52.2 (4)
N3A—P1A—N1A—C1A−63.9 (3)N3B—P1B—N1B—C1B−63.8 (3)
O1A—P1A—N2A—C3A−17.9 (4)O1B—P1B—N2B—C3B−32.5 (4)
N3A—P1A—N2A—C3A−148.4 (3)N3B—P1B—N2B—C3B−163.9 (3)
N1A—P1A—N2A—C3A97.8 (3)N1B—P1B—N2B—C3B81.8 (3)
O1A—P1A—N2A—C6A169.7 (4)O1B—P1B—N2B—C6B163.3 (3)
N3A—P1A—N2A—C6A39.3 (4)N3B—P1B—N2B—C6B32.0 (4)
N1A—P1A—N2A—C6A−74.6 (4)N1B—P1B—N2B—C6B−82.3 (3)
O1A—P1A—N3A—C10A75.7 (3)O1B—P1B—N3B—C10B75.7 (3)
N2A—P1A—N3A—C10A−159.7 (3)N2B—P1B—N3B—C10B−159.7 (3)
N1A—P1A—N3A—C10A−38.2 (3)N1B—P1B—N3B—C10B−38.8 (3)
O1A—P1A—N3A—C7A−72.1 (4)O1B—P1B—N3B—C7B−71.5 (4)
N2A—P1A—N3A—C7A52.6 (4)N2B—P1B—N3B—C7B53.0 (4)
N1A—P1A—N3A—C7A174.1 (3)N1B—P1B—N3B—C7B173.9 (3)
O3A—P2A—N4A—C11A170.8 (3)O3B—P2B—N4B—C11B166.8 (3)
N5A—P2A—N4A—C11A−63.4 (4)N5B—P2B—N4B—C11B−67.5 (4)
N6A—P2A—N4A—C11A52.7 (4)N6B—P2B—N4B—C11B49.1 (4)
O3A—P2A—N5A—C16A78.0 (4)O3B—P2B—N5B—C13B−72.1 (4)
N6A—P2A—N5A—C16A−158.6 (3)N6B—P2B—N5B—C13B51.6 (4)
N4A—P2A—N5A—C16A−36.9 (4)N4B—P2B—N5B—C13B173.2 (3)
O3A—P2A—N5A—C13A−73.9 (4)O3B—P2B—N5B—C16B81.7 (3)
N6A—P2A—N5A—C13A49.5 (4)N6B—P2B—N5B—C16B−154.6 (3)
N4A—P2A—N5A—C13A171.2 (3)N4B—P2B—N5B—C16B−33.0 (4)
O3A—P2A—N6A—C20A−34.0 (4)O3B—P2B—N6B—C17B164.7 (3)
N5A—P2A—N6A—C20A−164.2 (3)N5B—P2B—N6B—C17B34.4 (4)
N4A—P2A—N6A—C20A81.5 (3)N4B—P2B—N6B—C17B−80.6 (4)
O3A—P2A—N6A—C17A164.0 (3)O3B—P2B—N6B—C20B−36.4 (4)
N5A—P2A—N6A—C17A33.8 (4)N5B—P2B—N6B—C20B−166.6 (3)
N4A—P2A—N6A—C17A−80.5 (4)N4B—P2B—N6B—C20B78.3 (3)
O5A—P3A—N7A—C21A167.8 (3)O5B—P3B—N7B—C21B172.2 (4)
N8A—P3A—N7A—C21A−66.6 (4)N9B—P3B—N7B—C21B54.4 (4)
N9A—P3A—N7A—C21A49.5 (4)N8B—P3B—N7B—C21B−62.3 (4)
O5A—P3A—N8A—C26A−68.1 (4)O5B—P3B—N8B—C23B76.3 (5)
N9A—P3A—N8A—C26A55.3 (4)N9B—P3B—N8B—C23B−159.1 (4)
N7A—P3A—N8A—C26A177.0 (3)N7B—P3B—N8B—C23B−38.1 (5)
O5A—P3A—N8A—C23A77.8 (4)O5B—P3B—N8B—C26B−71.6 (5)
N9A—P3A—N8A—C23A−158.7 (4)N9B—P3B—N8B—C26B53.1 (5)
N7A—P3A—N8A—C23A−37.0 (4)N7B—P3B—N8B—C26B174.0 (4)
O5A—P3A—N9A—C30A−27.0 (4)O5B—P3B—N9B—C30B−26.4 (5)
N8A—P3A—N9A—C30A−156.7 (4)N8B—P3B—N9B—C30B−157.3 (4)
N7A—P3A—N9A—C30A88.2 (4)N7B—P3B—N9B—C30B88.3 (4)
O5A—P3A—N9A—C27A164.2 (4)O5B—P3B—N9B—C27B164.2 (4)
N8A—P3A—N9A—C27A34.4 (4)N8B—P3B—N9B—C27B33.3 (5)
N7A—P3A—N9A—C27A−80.7 (4)N7B—P3B—N9B—C27B−81.1 (5)
Cl4Ai—O2A—C1A—N1A96.5 (4)Cl4Bi—O2B—C1B—N1B90.8 (4)
Cl4Ai—O2A—C1A—C2A−81.7 (4)Cl4Bi—O2B—C1B—C2B−88.5 (4)
P1A—N1A—C1A—O2A−7.6 (6)P1B—N1B—C1B—O2B−8.9 (6)
P1A—N1A—C1A—C2A170.6 (3)P1B—N1B—C1B—C2B170.4 (3)
O2A—C1A—C2A—Cl2A−8.6 (5)O2B—C1B—C2B—Cl1B107.7 (4)
N1A—C1A—C2A—Cl2A173.0 (3)N1B—C1B—C2B—Cl1B−71.6 (4)
O2A—C1A—C2A—Cl3A−129.5 (4)O2B—C1B—C2B—Cl2B−132.1 (3)
N1A—C1A—C2A—Cl3A52.2 (4)N1B—C1B—C2B—Cl2B48.6 (4)
O2A—C1A—C2A—Cl1A111.0 (4)O2B—C1B—C2B—Cl3B−11.8 (5)
N1A—C1A—C2A—Cl1A−67.3 (4)N1B—C1B—C2B—Cl3B168.8 (3)
C6A—N2A—C3A—C4C3.9 (8)C6B—N2B—C3B—C4B−3.8 (5)
P1A—N2A—C3A—C4C−169.4 (7)P1B—N2B—C3B—C4B−170.0 (3)
C6A—N2A—C3A—C4A−14.2 (9)N2B—C3B—C4B—C5B22.4 (5)
P1A—N2A—C3A—C4A172.4 (8)C3B—C4B—C5B—C6B−33.2 (6)
N2A—C3A—C4A—C5A28.4 (13)C3B—N2B—C6B—C5B−16.2 (5)
C4C—C3A—C4A—C5A−60 (4)P1B—N2B—C6B—C5B149.1 (3)
C3A—C4A—C5A—C6A−32.8 (15)C4B—C5B—C6B—N2B30.1 (5)
N2A—C3A—C4C—C5C−26.4 (11)C10B—N3B—C7B—C8D18.9 (7)
C4A—C3A—C4C—C5C70 (4)P1B—N3B—C7B—C8D169.6 (6)
C3A—C4C—C5C—C6A38.9 (12)C10B—N3B—C7B—C8B−7.8 (8)
C3A—N2A—C6A—C5A−6.6 (7)P1B—N3B—C7B—C8B142.9 (7)
P1A—N2A—C6A—C5A166.5 (6)N3B—C7B—C8B—C9B28.1 (13)
C3A—N2A—C6A—C5C20.4 (7)C8D—C7B—C8B—C9B−65 (2)
P1A—N2A—C6A—C5C−166.5 (6)C7B—C8B—C9B—C10B−35.9 (15)
C4A—C5A—C6A—N2A24.9 (12)N3B—C7B—C8D—C9D−38.3 (11)
C4A—C5A—C6A—C5C−65 (3)C8B—C7B—C8D—C9D55 (2)
C4C—C5C—C6A—N2A−36.2 (10)C7B—C8D—C9D—C10B42.7 (12)
C4C—C5C—C6A—C5A60 (2)C7B—N3B—C10B—C9B−15.2 (7)
C10A—N3A—C7A—C8A23.1 (7)P1B—N3B—C10B—C9B−165.8 (6)
P1A—N3A—C7A—C8A174.6 (6)C7B—N3B—C10B—C9D8.3 (7)
C10A—N3A—C7A—C8C−1.1 (10)P1B—N3B—C10B—C9D−142.3 (6)
P1A—N3A—C7A—C8C150.4 (9)C8B—C9B—C10B—N3B31.1 (12)
N3A—C7A—C8A—C9A−44.3 (9)C8B—C9B—C10B—C9D−56 (2)
C8C—C7A—C8A—C9A51 (3)C8D—C9D—C10B—N3B−31.9 (10)
C7A—C8A—C9A—C10A50.2 (10)C8D—C9D—C10B—C9B68 (3)
N3A—C7A—C8C—C9C17.6 (18)P2B—N4B—C11B—O4B−8.4 (6)
C8A—C7A—C8C—C9C−72 (3)P2B—N4B—C11B—C12B169.0 (3)
C7A—C8C—C9C—C10A−25.9 (19)O4B—C11B—C12B—Cl6B−134.5 (4)
C7A—N3A—C10A—C9C−15.8 (8)N4B—C11B—C12B—Cl6B48.0 (5)
P1A—N3A—C10A—C9C−166.4 (7)O4B—C11B—C12B—Cl4B−11.3 (6)
C7A—N3A—C10A—C9A8.4 (7)N4B—C11B—C12B—Cl4B171.2 (3)
P1A—N3A—C10A—C9A−142.2 (6)O4B—C11B—C12B—Cl5B106.8 (4)
C8C—C9C—C10A—N3A24.9 (14)N4B—C11B—C12B—Cl5B−70.8 (4)
C8C—C9C—C10A—C9A−51 (3)C16B—N5B—C13B—C14D−7.0 (8)
C8A—C9A—C10A—N3A−36.8 (9)P2B—N5B—C13B—C14D149.7 (7)
C8A—C9A—C10A—C9C74 (3)C16B—N5B—C13B—C14B20.6 (6)
P2A—N4A—C11A—O4A−7.6 (6)P2B—N5B—C13B—C14B177.4 (5)
P2A—N4A—C11A—C12A169.9 (3)N5B—C13B—C14B—C15B−44.0 (8)
O4A—C11A—C12A—Cl4A−16.1 (6)C14D—C13B—C14B—C15B55.1 (17)
N4A—C11A—C12A—Cl4A166.2 (3)C13B—C14B—C15B—C16B51.4 (9)
O4A—C11A—C12A—Cl6A−139.6 (4)N5B—C13B—C14D—C15D23.8 (14)
N4A—C11A—C12A—Cl6A42.6 (5)C14B—C13B—C14D—C15D−63.6 (19)
O4A—C11A—C12A—Cl5A104.4 (4)C13B—C14D—C15D—C16B−30.4 (17)
N4A—C11A—C12A—Cl5A−73.4 (4)C13B—N5B—C16B—C15D−12.3 (9)
C16A—N5A—C13A—C14C−3.0 (6)P2B—N5B—C16B—C15D−168.9 (8)
P2A—N5A—C13A—C14C151.4 (5)C13B—N5B—C16B—C15B11.7 (7)
C16A—N5A—C13A—C14A22.3 (6)P2B—N5B—C16B—C15B−144.9 (6)
P2A—N5A—C13A—C14A176.7 (4)C14D—C15D—C16B—N5B26.0 (15)
N5A—C13A—C14A—C15A−45.4 (6)C14D—C15D—C16B—C15B−53.6 (18)
C14C—C13A—C14A—C15A48.0 (9)C14B—C15B—C16B—N5B−39.3 (9)
C13A—C14A—C15A—C16A54.5 (7)C14B—C15B—C16B—C15D67 (2)
N5A—C13A—C14C—C15C15.2 (9)C20B—N6B—C17B—C18B−2.4 (9)
C14A—C13A—C14C—C15C−76.9 (13)P2B—N6B—C17B—C18B158.3 (9)
C13A—C14C—C15C—C16A−20.5 (10)C20B—N6B—C17B—C18D−23.0 (7)
C13A—N5A—C16A—C15C−9.8 (6)P2B—N6B—C17B—C18D137.8 (6)
P2A—N5A—C16A—C15C−164.7 (5)N6B—C17B—C18B—C19B−2.6 (16)
C13A—N5A—C16A—C15A11.7 (5)C18D—C17B—C18B—C19B83 (3)
P2A—N5A—C16A—C15A−143.2 (4)C17B—C18B—C19B—C20B6.2 (18)
C14C—C15C—C16A—N5A17.6 (8)N6B—C17B—C18D—C19D47.6 (8)
C14C—C15C—C16A—C15A−47.8 (10)C18B—C17B—C18D—C19D−51 (3)
C14A—C15A—C16A—N5A−41.3 (6)C17B—C18D—C19D—C20B−56.8 (10)
C14A—C15A—C16A—C15C78.6 (13)C17B—N6B—C20B—C19B6.7 (10)
C20A—N6A—C17A—C18C16.7 (9)P2B—N6B—C20B—C19B−155.6 (9)
P2A—N6A—C17A—C18C−180.0 (8)C17B—N6B—C20B—C19D−12.2 (7)
C20A—N6A—C17A—C18A−20.0 (7)P2B—N6B—C20B—C19D−174.5 (6)
P2A—N6A—C17A—C18A143.3 (6)C18B—C19B—C20B—N6B−7.6 (15)
N6A—C17A—C18A—C19A44.7 (10)C18B—C19B—C20B—C19D51 (3)
C18C—C17A—C18A—C19A−51.7 (17)C18D—C19D—C20B—N6B43.1 (9)
C17A—C18A—C19A—C20A−53.7 (14)C18D—C19D—C20B—C19B−83 (3)
N6A—C17A—C18C—C19C−29.4 (15)P3B—N7B—C21B—O6B−8.5 (7)
C18A—C17A—C18C—C19C61.1 (17)P3B—N7B—C21B—C22B171.5 (3)
C17A—C18C—C19C—C20A30.4 (18)O6B—C21B—C22B—Cl8B−1.3 (7)
C17A—N6A—C20A—C19C1.8 (10)N7B—C21B—C22B—Cl8B178.7 (3)
P2A—N6A—C20A—C19C−162.7 (9)O6B—C21B—C22B—Cl9B−122.8 (5)
C17A—N6A—C20A—C19A−13.1 (9)N7B—C21B—C22B—Cl9B57.1 (5)
P2A—N6A—C20A—C19A−177.7 (8)O6B—C21B—C22B—Cl7B118.0 (5)
C18C—C19C—C20A—N6A−19.3 (15)N7B—C21B—C22B—Cl7B−62.0 (4)
C18C—C19C—C20A—C19A47 (3)C26B—N8B—C23B—C24B0.4 (8)
C18A—C19A—C20A—N6A40.5 (12)P3B—N8B—C23B—C24B−150.8 (6)
C18A—C19A—C20A—C19C−77 (4)C26B—N8B—C23B—C24D13.8 (6)
P3A—N7A—C21A—O6A−3.8 (6)P3B—N8B—C23B—C24D−137.4 (5)
P3A—N7A—C21A—C22A176.1 (3)N8B—C23B—C24B—C25B−0.9 (10)
O6A—C21A—C22A—Cl9A−2.9 (6)C24D—C23B—C24B—C25B−37.0 (14)
N7A—C21A—C22A—Cl9A177.1 (3)C23B—C24B—C25B—C26B1.1 (12)
O6A—C21A—C22A—Cl8A−125.5 (4)N8B—C23B—C24D—C25D−49.4 (8)
N7A—C21A—C22A—Cl8A54.5 (5)C24B—C23B—C24D—C25D98 (2)
O6A—C21A—C22A—Cl7A116.8 (4)C23B—C24D—C25D—C26B61.6 (9)
N7A—C21A—C22A—Cl7A−63.1 (4)C23B—N8B—C26B—C25D24.9 (7)
C26A—N8A—C23A—C24A−11.2 (6)P3B—N8B—C26B—C25D176.7 (5)
P3A—N8A—C23A—C24A−160.2 (5)C23B—N8B—C26B—C25B0.4 (7)
C26A—N8A—C23A—C24C16.6 (6)P3B—N8B—C26B—C25B152.2 (6)
P3A—N8A—C23A—C24C−132.4 (5)C24D—C25D—C26B—N8B−49.7 (8)
N8A—C23A—C24A—C25A−12.2 (8)C24D—C25D—C26B—C25B41.5 (15)
C24C—C23A—C24A—C25A−107.9 (13)C24B—C25B—C26B—N8B−1.0 (11)
C23A—C24A—C25A—C26A30.8 (9)C24B—C25B—C26B—C25D−96 (2)
N8A—C23A—C24C—C25C−33.0 (7)C30B—N9B—C27B—C28D−0.2 (7)
C24A—C23A—C24C—C25C59.1 (9)P3B—N9B—C27B—C28D170.2 (6)
C23A—C24C—C25C—C26A37.8 (9)C30B—N9B—C27B—C28B−26.4 (6)
C23A—N8A—C26A—C25C7.3 (6)P3B—N9B—C27B—C28B144.0 (5)
P3A—N8A—C26A—C25C157.4 (5)N9B—C27B—C28B—C29B51.4 (7)
C23A—N8A—C26A—C25A30.1 (6)C28D—C27B—C28B—C29B−48.9 (10)
P3A—N8A—C26A—C25A−179.8 (5)C27B—C28B—C29B—C30B−58.6 (8)
C24C—C25C—C26A—N8A−28.7 (8)N9B—C27B—C28D—C29D−12.7 (11)
C24C—C25C—C26A—C25A−118.1 (16)C28B—C27B—C28D—C29D71.9 (13)
C24A—C25A—C26A—N8A−37.1 (8)C27B—C28D—C29D—C30B19.1 (12)
C24A—C25A—C26A—C25C58.7 (11)C27B—N9B—C30B—C29D12.8 (7)
C30A—N9A—C27A—C28A−16.8 (6)P3B—N9B—C30B—C29D−158.6 (6)
P3A—N9A—C27A—C28A153.0 (4)C27B—N9B—C30B—C29B−9.9 (7)
N9A—C27A—C28A—C29A31.7 (6)P3B—N9B—C30B—C29B178.8 (5)
C27A—C28A—C29A—C30A−34.6 (7)C28D—C29D—C30B—N9B−18.5 (9)
C27A—N9A—C30A—C29A−4.4 (6)C28D—C29D—C30B—C29B48.9 (11)
P3A—N9A—C30A—C29A−174.8 (4)C28B—C29B—C30B—N9B42.4 (8)
C28A—C29A—C30A—N9A23.8 (7)C28B—C29B—C30B—C29D−76.6 (14)

Symmetry codes: (i) x−1, y, z.

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
N1A—H1AA···Cl110.862.483.247 (3)149
N7A—H7AC···Cl120.862.433.234 (3)157
N4A—H4AC···Cl130.862.503.248 (3)147
N1B—H1BA···Cl210.862.443.214 (3)150
N7B—H7BC···Cl220.862.523.293 (3)149
N4B—H4BC···Cl230.862.523.295 (3)150

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CV2699).

References

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