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The molecular structure of the benzene-solvated donor-acceptor complex di­chloro­[2,2'',4,4'',6,6''-hexaiso­propyl-1,1':3',1''-ter­phenyl-C2'](pyridine)­gallium benzene hemi­solvate, henceforth known as 2,6-Trip2-C6H3GaCl2-pyridine benzene hemi­solvate or (1) + 0.5 C6H6 (Trip = 2,4,6-triiso­propyl­phenyl), [GaCl2(C36H49)(C5H5N)]·0.5C6H6, has been determined. The asymmetric unit consists of four independent mol­ecules of (1) and two benzene solvent mol­ecules. The Ga-C, Ga-N and Ga-Cl bond lengths span the ranges 1.979 (7)-1.983 (2), 2.028 (6)-2.040 (7) and 2.179 (2)-2.212 (2) Å, respectively. All independent mol­ecules of (1) have essentially the same geometry with slight differences in the orientation of the peripheral phenyl rings and iso­propyl groups in the ter­phenyl moiety.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801001787/ya6002sup1.cif
Contains datablocks global, 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801001787/ya6002Isup2.hkl
Contains datablock I

CCDC reference: 159715

Key indicators

  • Single-crystal X-ray study
  • T = 90 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.078
  • wR factor = 0.228
  • Data-to-parameter ratio = 16.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
RINTA_01 Alert C The value of Rint is greater than 0.10 Rint given 0.137 PLAT_213 Alert C Atom C15 has ADP max/min ratio ........... 3.20 PLAT_213 Alert C Atom C73 has ADP max/min ratio ........... 3.50 PLAT_213 Alert C Atom C101 has ADP max/min ratio ........... 3.10
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
4 Alert Level C = Please check

Comment top

The addition of pyridine to 2,6-Trip2—C6H3GaCl2 (Trip = 2,4,6-triisopropylphenyl) in benzene results in the adduct 2,6-Trip2—C6H3GaCl2-pyridine, (1). (1) is an air-sensitive pale yellow high-melting solid that crystallizes in the monoclinic system with four crystallographically independent, chemically identical and geometrically similar adducts and two benzene solvent molecules in the asymmetric unit [descriptor (I) represents the full benzene-solvated title compound]. One of the independent molecules of the adduct is shown in Fig. 1.

The average Ga—C and Ga—Cl bonds [1.985 (7) and 2.195 (2) Å, respectively; Table 1] are slightly longer than analogous bonds in the base-free chloride 2,6-Trip2—C6H3GaCl2 [Twamley & Power, 1999; 1.930 (8) Å, and 2.124 (3) and 2.113 (4) Å, respectively] obviously due to the electronic effect of the pyridine donation. The Ga—N distances in (1) [2.028 (6)–2.040 (7) Å] are in good agreement with the corresponding bonds in previously reported gallium chloride complexes that have coordination Ga—N bonds in chelate cycles [Ga—N 2.034 (8)–2.071 (2) Å; Al-Juaid et al., 1999; Jutzi et al., 1999; Isom et al., 1995]. The torsion angles about the four rotatable bonds in each of the independent molecules [Ga—N, Ga—Cipso, two ortho-C—C (ipso pendant phenyl group); see Table 1] show that all four molecules have essentially similar geometry. Although these core torsion angles are similar, the pendant phenyl and isopropyl-group orientations are slightly different from molecule to molecule. This difference may be seen in Fig. 2, which shows the superposition of two molecules in the case of the the best and worst pairwise overlap (in case of Ga2/Ga1 and Ga3/Ga2 pairs of molecules) of the central aromatic terphenyl core and the GaCl2.pyridine moiety. This is also reflected in the weighted r.m.s. fit values as calculated by the OFIT procedure (Sheldrick, 1998b; Table 2), which performs the best possible fit of the similar molecular fragments.

The crystal packing (Fig. 3) in the structure of (1) features pairs of stacks of the adduct molecules running along the [010] direction with the GaCl2.pyridine moieties facing each other within each pair of stacks. The benzene solvent molecules fill in the voids between the stack pairs. There are no specific intermolecular interactions between the molecules or the solvent.

Experimental top

Dry pyridine (0.22 ml, 2.60 mmol) was added via syringe to a suspension of 2,6-Trip2—C6H3GaCl2 (Twamley & Power, 1999) in benzene (50 ml). The mixture was stirred overnight and then the solvent concentrated under reduced pressure to ca 10 ml. The suspension was warmed to redissolve precipitates and allowed to cool slowly to room temperature under an N2 gas flow. The product crystallized after ca 10 min as pale yellow needles. Yield 1.21 g, 62%, m.p. 477–478 K. 1H NMR (C6D6, 300 MHz): δ 1.20 [d, 12H, o-CH(CH3)2, 3JHH = 6.9 Hz], 1.24 [d, 12H, o-CH(CH3)2, 3JHH = 6.9 Hz], 1.35 [d, 12H, p-CH(CH3)2, 3JHH = 6.6 Hz], 2.85 (sept., 3H, o,p-CH, 3JHH = 6.9 Hz), 6.97 (t, 1H, p-C6H3, 3JHH = 6.6 Hz), 7.07, (d, 2H, m-C6H3, 3JHH = 7.35 Hz), 7.23 (s, 4H, m-Trip). 13C {1H} NMR (C6D6, 75 MHz): δ 24.3, 24.5, 24.9, 31.6, 34.9, 121.1 (m-Trip), 126.4 (p-C6H3), 130.5 (m-C6H3), 135.1 (o-C6H3), 135.7 (ipso C), 140.8 (i-Trip), 146.6 (o-Trip), 148.9 (p-Trip).

Refinement top

There is a high positive residual density of 1.02 e %A-3 near the Ga4 center. Several of the C atoms (C16, C39, C48, C125, C125 and C133) were restrained during the refinement to approximate isotropic behaviour using the ISOR SHELXTL command.

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1998); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. An ORTEP diagram of one of the independent molecules of (1) with 30% probability displacement displacement ellipsoids. H atoms have been omitted for clarity.
[Figure 2] Fig. 2. OFIT-generated superimposition diagram of (a) the best fit, Ga2 and Ga1 molecules and (b) the worst fit, Ga3 and Ga2 molecules. H atoms have been omitted. The numbering scheme is given for only the first molecule in each pair. Deviations from overlap are represented by dashed lines.
[Figure 3] Fig. 3. Packing diagram of (1) viewed down [010]. Isopropyl groups and H atoms have been omitted for clarity.
(1) top
Crystal data top
[GaCl2(C36H49)(C5H5N)]·0.5C6H6F(000) = 6288
Mr = 740.52Dx = 1.211 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 24.334 (2) ÅCell parameters from 6390 reflections
b = 20.954 (2) Åθ = 2.4–30.9°
c = 32.936 (3) ŵ = 0.84 mm1
β = 104.706 (2)°T = 90 K
V = 16244 (3) Å3Needle, pale yellow
Z = 160.52 × 0.25 × 0.07 mm
Data collection top
Bruker SMART 1000
diffractometer
28585 independent reflections
Radiation source: normal-focus sealed tube13485 reflections with I > 2σ(I)'
Graphite monochromatorRint = 0.137
ω scansθmax = 25.0°, θmin = 0.9°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1998a)
h = 2827
Tmin = 0.670, Tmax = 0.944k = 024
163360 measured reflectionsl = 039
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: full with fixed elements per cycleSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.078Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.228H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.0626P)2 + 88.0236P]
where P = (Fo2 + 2Fc2)/3
28585 reflections(Δ/σ)max = 0.001
1777 parametersΔρmax = 1.02 e Å3
36 restraintsΔρmin = 1.38 e Å3
Crystal data top
[GaCl2(C36H49)(C5H5N)]·0.5C6H6V = 16244 (3) Å3
Mr = 740.52Z = 16
Monoclinic, P21/cMo Kα radiation
a = 24.334 (2) ŵ = 0.84 mm1
b = 20.954 (2) ÅT = 90 K
c = 32.936 (3) Å0.52 × 0.25 × 0.07 mm
β = 104.706 (2)°
Data collection top
Bruker SMART 1000
diffractometer
28585 independent reflections
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1998a)
13485 reflections with I > 2σ(I)'
Tmin = 0.670, Tmax = 0.944Rint = 0.137
163360 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.07836 restraints
wR(F2) = 0.228H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.0626P)2 + 88.0236P]
where P = (Fo2 + 2Fc2)/3
28585 reflectionsΔρmax = 1.02 e Å3
1777 parametersΔρmin = 1.38 e Å3
Special details top

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ga10.17152 (3)0.72365 (4)0.90537 (2)0.01305 (19)
Cl10.26354 (8)0.73792 (10)0.92180 (6)0.0212 (4)
Cl20.13179 (9)0.81774 (9)0.90889 (6)0.0217 (5)
N10.1665 (3)0.6901 (3)0.96245 (19)0.0214 (16)
C10.1330 (3)0.6775 (3)0.8535 (2)0.0112 (16)
C20.1568 (3)0.6799 (3)0.8178 (2)0.0134 (16)
C30.1263 (3)0.6531 (3)0.7793 (2)0.0145 (17)
H3A0.14210.65450.75570.017*
C40.0737 (3)0.6248 (4)0.7755 (2)0.0190 (18)
H4A0.05300.60810.74920.023*
C50.0516 (3)0.6212 (3)0.8101 (2)0.0143 (17)
H5A0.01630.60040.80790.017*
C60.0809 (3)0.6478 (3)0.8488 (2)0.0094 (15)
C70.0523 (3)0.6379 (3)0.8841 (2)0.0138 (17)
C80.0679 (3)0.5846 (4)0.9107 (2)0.0154 (17)
C90.0360 (3)0.5708 (4)0.9390 (2)0.0172 (18)
H9A0.04610.53480.95680.021*
C100.0106 (3)0.6081 (4)0.9423 (2)0.0182 (18)
C110.0243 (3)0.6605 (4)0.9167 (2)0.0174 (17)
H11A0.05540.68660.91880.021*
C120.0068 (3)0.6765 (3)0.8872 (2)0.0127 (16)
C130.2154 (3)0.7023 (3)0.8209 (2)0.0097 (15)
C140.2272 (3)0.7677 (4)0.8153 (2)0.0158 (17)
C150.2831 (3)0.7859 (3)0.8191 (2)0.0143 (17)
H15A0.29110.82950.81500.017*
C160.3279 (3)0.7426 (4)0.8285 (2)0.0157 (16)
C170.3148 (3)0.6788 (4)0.8321 (2)0.0176 (18)
H17A0.34480.64850.83740.021*
C180.2599 (3)0.6572 (4)0.8283 (2)0.0142 (17)
C190.2479 (3)0.5867 (4)0.8310 (2)0.0163 (17)
H19A0.20660.58150.82970.020*
C200.2602 (4)0.5511 (4)0.7930 (2)0.026 (2)
H20A0.23620.56860.76690.039*
H20B0.25190.50560.79480.039*
H20C0.30030.55660.79320.039*
C210.2824 (4)0.5574 (4)0.8723 (2)0.0232 (19)
H21A0.27410.58030.89600.035*
H21B0.32300.56080.87380.035*
H21C0.27210.51230.87350.035*
C220.3879 (3)0.7674 (4)0.8361 (2)0.0220 (18)
H22A0.38750.80400.81650.026*
C230.4091 (4)0.7924 (4)0.8810 (3)0.029 (2)
H23A0.38490.82780.88540.044*
H23B0.44830.80730.88550.044*
H23C0.40760.75800.90080.044*
C240.4299 (4)0.7180 (5)0.8282 (3)0.038 (2)
H24A0.41520.69910.80030.057*
H24B0.43490.68440.84960.057*
H24C0.46650.73850.82970.057*
C250.1792 (3)0.8157 (3)0.8037 (2)0.0167 (17)
H25A0.14640.79860.81350.020*
C260.1952 (4)0.8806 (4)0.8246 (3)0.026 (2)
H26A0.20970.87480.85500.039*
H26B0.16150.90820.81900.039*
H26C0.22460.90050.81330.039*
C270.1600 (4)0.8229 (4)0.7558 (2)0.028 (2)
H27A0.14960.78100.74300.042*
H27B0.19100.84110.74550.042*
H27C0.12690.85140.74840.042*
C280.0125 (3)0.7337 (4)0.8579 (2)0.0159 (17)
H28A0.01840.74300.84380.019*
C290.0223 (4)0.7942 (4)0.8810 (2)0.026 (2)
H29A0.03220.82950.86090.039*
H29B0.01240.80490.90250.039*
H29C0.05350.78710.89440.039*
C300.0657 (3)0.7176 (4)0.8239 (2)0.0230 (19)
H30A0.06010.67710.81060.035*
H30B0.07320.75150.80280.035*
H30C0.09800.71370.83640.035*
C310.0465 (3)0.5868 (4)0.9719 (2)0.0214 (19)
H31A0.01990.57330.99900.026*
C320.0818 (4)0.5282 (4)0.9531 (2)0.030 (2)
H32A0.05700.49660.94480.045*
H32B0.11150.54120.92840.045*
H32C0.09930.50950.97400.045*
C330.0847 (4)0.6387 (5)0.9820 (3)0.037 (2)
H33A0.06330.67870.98810.055*
H33B0.09810.62601.00640.055*
H33C0.11740.64490.95780.055*
C340.1158 (3)0.5404 (4)0.9074 (2)0.0189 (18)
H34A0.14360.56630.89660.023*
C350.0936 (4)0.4871 (4)0.8752 (3)0.031 (2)
H35A0.12550.46070.87210.047*
H35B0.07480.50620.84810.047*
H35C0.06640.46060.88500.047*
C360.1482 (3)0.5102 (4)0.9487 (2)0.0221 (19)
H36A0.15750.54310.97050.033*
H36B0.18330.49080.94510.033*
H36C0.12450.47740.95700.033*
C370.1194 (4)0.6985 (4)0.9760 (2)0.0233 (19)
H37A0.08740.71860.95790.028*
C380.1158 (4)0.6791 (5)1.0154 (3)0.042 (3)
H38A0.08170.68541.02400.051*
C390.1624 (4)0.6504 (4)1.0421 (3)0.035 (2)
H39A0.16070.63651.06920.043*
C400.2115 (4)0.6421 (4)1.0289 (2)0.032 (2)
H40A0.24430.62331.04690.038*
C410.2114 (4)0.6621 (4)0.9887 (2)0.024 (2)
H41A0.24480.65560.97920.028*
Ga20.32667 (4)0.53078 (4)0.59037 (2)0.0133 (2)
Cl30.36810 (8)0.43844 (9)0.58572 (6)0.0221 (5)
Cl40.23515 (8)0.51398 (9)0.57570 (6)0.0205 (4)
N20.3283 (3)0.5659 (3)0.53311 (17)0.0140 (14)
C430.3657 (3)0.5774 (4)0.6420 (2)0.0125 (16)
C440.3430 (3)0.5758 (3)0.6779 (2)0.0121 (16)
C450.3740 (3)0.6012 (4)0.7156 (2)0.0164 (17)
H45A0.35830.60010.73920.020*
C460.4268 (3)0.6277 (4)0.7198 (2)0.0161 (17)
H46A0.44800.64330.74620.019*
C470.4485 (3)0.6315 (3)0.6850 (2)0.0151 (17)
H47A0.48360.65260.68720.018*
C480.4191 (3)0.6044 (3)0.6461 (2)0.0094 (15)
C490.4478 (3)0.6129 (3)0.6108 (2)0.0116 (16)
C500.4330 (3)0.6653 (3)0.5833 (2)0.0138 (17)
C510.4659 (3)0.6774 (4)0.5546 (2)0.0169 (18)
H51A0.45650.71240.53590.020*
C520.5117 (3)0.6388 (4)0.5533 (2)0.0169 (18)
C530.5235 (3)0.5860 (4)0.5798 (2)0.0167 (17)
H53A0.55340.55810.57770.020*
C540.4928 (3)0.5730 (4)0.6091 (2)0.0151 (17)
C550.2835 (3)0.5551 (3)0.6752 (2)0.0111 (16)
C560.2398 (3)0.5999 (3)0.6678 (2)0.0128 (16)
C570.1844 (3)0.5808 (3)0.6642 (2)0.0132 (16)
H57A0.15500.61190.65800.016*
C580.1705 (3)0.5177 (4)0.6693 (2)0.0179 (18)
C590.2142 (3)0.4743 (4)0.6783 (2)0.0176 (18)
H59A0.20550.43110.68280.021*
C600.2701 (3)0.4898 (4)0.6812 (2)0.0142 (17)
C610.3170 (3)0.4399 (4)0.6916 (2)0.0193 (18)
H61A0.35090.45710.68330.023*
C620.3000 (4)0.3774 (4)0.6685 (3)0.029 (2)
H62A0.29440.38420.63830.043*
H62B0.26460.36190.67410.043*
H62C0.33010.34570.67830.043*
C630.3338 (4)0.4285 (4)0.7393 (2)0.026 (2)
H63A0.34710.46860.75380.039*
H63B0.36430.39670.74630.039*
H63C0.30080.41290.74830.039*
C640.5113 (3)0.5183 (3)0.6397 (2)0.0153 (17)
H64A0.48020.51010.65400.018*
C650.5224 (4)0.4558 (4)0.6184 (2)0.0239 (19)
H65A0.48840.44420.59650.036*
H65B0.53140.42170.63940.036*
H65C0.55440.46190.60580.036*
C660.5651 (3)0.5357 (4)0.6736 (2)0.0185 (18)
H66A0.55810.57430.68840.028*
H66B0.59640.54360.66040.028*
H66C0.57530.50050.69360.028*
C670.5468 (3)0.6552 (4)0.5220 (2)0.0204 (18)
H67A0.55090.70270.52170.024*
C680.5156 (4)0.6344 (5)0.4775 (2)0.035 (2)
H68A0.53760.64750.45780.053*
H68B0.47810.65460.46970.053*
H68C0.51130.58790.47670.053*
C690.6062 (4)0.6269 (4)0.5341 (2)0.030 (2)
H69A0.62550.64010.56270.044*
H69B0.62780.64200.51450.044*
H69C0.60360.58020.53280.044*
C700.3846 (3)0.7104 (4)0.5854 (2)0.0175 (17)
H70A0.35530.68490.59470.021*
C710.3555 (3)0.7411 (4)0.5432 (2)0.0245 (19)
H71A0.32000.76150.54530.037*
H71B0.34700.70820.52140.037*
H71C0.38070.77330.53600.037*
C720.4053 (4)0.7631 (4)0.6181 (2)0.029 (2)
H72A0.37350.79150.61870.044*
H72B0.43550.78760.61050.044*
H72C0.41990.74370.64580.044*
C730.2517 (3)0.6720 (3)0.6639 (2)0.0142 (17)
H73A0.29320.67690.66610.017*
C740.2196 (4)0.6989 (4)0.6213 (2)0.027 (2)
H74A0.22970.74390.61940.041*
H74B0.17860.69530.61830.041*
H74C0.22990.67480.59880.041*
C750.2388 (4)0.7078 (4)0.7003 (2)0.027 (2)
H75A0.25980.68840.72670.041*
H75B0.19800.70580.69820.041*
H75C0.25040.75250.69940.041*
C760.2805 (4)0.5938 (4)0.5083 (2)0.024 (2)
H76A0.24910.60180.51990.029*
C770.2765 (4)0.6107 (4)0.4671 (3)0.036 (3)
H77A0.24280.62980.45060.044*
C780.3215 (4)0.5996 (4)0.4504 (3)0.038 (3)
H78A0.31930.61110.42220.046*
C790.3708 (4)0.5713 (4)0.4748 (2)0.031 (2)
H79A0.40260.56330.46370.037*
C800.3718 (4)0.5552 (4)0.5160 (2)0.024 (2)
H80A0.40510.53560.53280.029*
C810.1096 (3)0.4947 (4)0.6629 (2)0.0212 (19)
H81A0.10900.46290.68540.025*
C820.0679 (3)0.5473 (4)0.6654 (3)0.029 (2)
H82A0.08150.57070.69180.043*
H82B0.03070.52850.66440.043*
H82C0.06450.57660.64180.043*
C830.0897 (4)0.4607 (4)0.6204 (3)0.035 (2)
H83A0.11470.42430.61950.052*
H83B0.09110.49050.59780.052*
H83C0.05070.44550.61680.052*
Ga30.67674 (4)0.52475 (4)0.91065 (2)0.0142 (2)
Cl50.76883 (8)0.51390 (10)0.92779 (6)0.0250 (5)
Cl60.63867 (9)0.42969 (9)0.91251 (6)0.0253 (5)
N30.6687 (3)0.5557 (3)0.96730 (17)0.0121 (14)
C840.6390 (3)0.5707 (3)0.8585 (2)0.0127 (16)
C850.5855 (3)0.5993 (3)0.8538 (2)0.0118 (16)
C860.5565 (3)0.6239 (4)0.8146 (2)0.0163 (17)
H86A0.52060.64370.81170.020*
C870.5788 (3)0.6198 (4)0.7802 (2)0.0191 (18)
H87A0.55790.63490.75360.023*
C880.6320 (3)0.5935 (4)0.7850 (2)0.0157 (17)
H88A0.64790.59160.76150.019*
C890.6633 (3)0.5695 (3)0.8238 (2)0.0132 (17)
C900.7235 (3)0.5513 (4)0.8267 (2)0.0144 (17)
C910.7647 (3)0.5994 (3)0.8340 (2)0.0147 (17)
C920.8208 (3)0.5844 (4)0.8352 (2)0.0182 (18)
H92A0.84870.61700.84140.022*
C930.8369 (3)0.5228 (4)0.8276 (2)0.0209 (19)
C940.7956 (4)0.4768 (4)0.8194 (2)0.024 (2)
H94A0.80610.43470.81360.029*
C950.7390 (3)0.4882 (3)0.8190 (2)0.0139 (17)
C960.5557 (3)0.6079 (4)0.8882 (2)0.0127 (16)
C970.5697 (3)0.6619 (3)0.9152 (2)0.0119 (16)
C980.5356 (3)0.6752 (3)0.9427 (2)0.0153 (17)
H98A0.54430.71100.96090.018*
C990.4894 (3)0.6371 (4)0.9440 (2)0.0158 (17)
C1000.4783 (3)0.5835 (4)0.9181 (2)0.0146 (17)
H10A0.44780.55620.91980.018*
C1010.5103 (3)0.5688 (3)0.8902 (2)0.0151 (17)
C1020.4933 (3)0.5114 (4)0.8611 (2)0.0147 (17)
H10B0.52550.50230.84810.018*
C1030.4412 (3)0.5272 (4)0.8253 (2)0.024 (2)
H10C0.44960.56400.80960.036*
H10D0.40900.53730.83700.036*
H10E0.43160.49030.80650.036*
C1040.4825 (4)0.4511 (4)0.8835 (2)0.0227 (19)
H10F0.51690.43970.90500.034*
H10G0.47220.41620.86320.034*
H10H0.45130.45860.89680.034*
C1050.6957 (4)0.4349 (4)0.8094 (2)0.024 (2)
H10I0.66010.45020.81630.028*
C1060.7161 (4)0.3750 (4)0.8355 (3)0.029 (2)
H10J0.72410.38550.86540.044*
H10K0.75090.35900.82910.044*
H10L0.68660.34210.82870.044*
C1070.6816 (4)0.4192 (4)0.7625 (3)0.034 (2)
H10M0.66650.45730.74630.051*
H10N0.65320.38500.75630.051*
H10O0.71620.40520.75500.051*
C1080.8969 (3)0.5100 (4)0.8256 (3)0.026 (2)
H10P0.92120.54480.84140.031*
C1090.9214 (4)0.4463 (4)0.8451 (3)0.031 (2)
H10Q0.91920.44450.87440.047*
H10R0.96110.44270.84400.047*
H10S0.89940.41100.82940.047*
C1100.9015 (4)0.5131 (5)0.7793 (3)0.037 (2)
H11B0.89050.55570.76790.055*
H11C0.87630.48120.76250.055*
H11D0.94080.50450.77850.055*
C1110.7493 (3)0.6698 (4)0.8389 (2)0.0195 (18)
H11E0.70850.67120.83960.023*
C1120.7842 (4)0.6988 (4)0.8799 (3)0.031 (2)
H11F0.77200.74290.88220.047*
H11G0.82450.69820.88010.047*
H11H0.77850.67380.90360.047*
C1130.7548 (4)0.7080 (4)0.8009 (3)0.029 (2)
H11I0.72960.69000.77550.043*
H11J0.79420.70630.79870.043*
H11K0.74410.75250.80410.043*
C1140.6184 (3)0.7061 (4)0.9131 (2)0.0190 (18)
H11L0.64750.68000.90390.023*
C1150.6478 (3)0.7363 (4)0.9557 (2)0.025 (2)
H11M0.65910.70260.97680.037*
H11N0.62150.76570.96420.037*
H11O0.68160.75970.95310.037*
C1160.5987 (4)0.7585 (4)0.8806 (2)0.033 (2)
H11P0.63050.78720.88060.049*
H11Q0.56780.78270.88750.049*
H11R0.58510.73930.85270.049*
C1170.4531 (3)0.6558 (4)0.9737 (2)0.0208 (18)
H11S0.45440.70330.97640.025*
C1180.3906 (3)0.6363 (4)0.9578 (2)0.0239 (19)
H11T0.37530.65340.92940.036*
H11U0.36890.65350.97660.036*
H11V0.38770.58970.95710.036*
C1190.6222 (3)0.5414 (4)0.9810 (2)0.0195 (18)
H11W0.59140.51990.96250.023*
C1200.6179 (4)0.5567 (4)1.0205 (2)0.0235 (19)
H12A0.58440.54721.02900.028*
C1210.6630 (4)0.5861 (4)1.0475 (2)0.030 (2)
H12B0.66100.59661.07510.036*
C1220.7103 (4)0.6002 (4)1.0348 (3)0.036 (2)
H12C0.74160.62051.05360.043*
C1230.7131 (3)0.5849 (4)0.9943 (2)0.0222 (19)
H12D0.74630.59500.98540.027*
C1240.4773 (4)0.6281 (4)1.0171 (2)0.030 (2)
H12H0.51760.63941.02680.046*
H12I0.47330.58151.01590.046*
H12J0.45660.64541.03650.046*
Ga40.18355 (3)0.27110 (4)0.41440 (2)0.01313 (19)
Cl70.14634 (8)0.17625 (9)0.41972 (6)0.0208 (4)
Cl80.27560 (8)0.25859 (9)0.42971 (5)0.0203 (4)
N40.1801 (3)0.3084 (3)0.47053 (18)0.0148 (14)
C1250.1423 (3)0.3137 (3)0.36180 (19)0.0066 (14)
C1260.1632 (3)0.3095 (3)0.3257 (2)0.0129 (16)
C1270.1287 (3)0.3278 (4)0.2865 (2)0.0158 (17)
H12E0.14310.32580.26230.019*
C1280.0740 (3)0.3487 (4)0.2830 (2)0.0192 (18)
H12F0.05020.35890.25620.023*
C1290.0535 (3)0.3549 (4)0.3183 (2)0.0175 (17)
H12G0.01670.37210.31580.021*
C1300.0871 (3)0.3357 (3)0.3581 (2)0.0140 (16)
C1310.0601 (3)0.3493 (3)0.3938 (2)0.0115 (16)
C1320.0730 (3)0.4062 (3)0.4171 (2)0.0138 (17)
C1330.0398 (3)0.4229 (3)0.4442 (2)0.0136 (16)
H13A0.04830.46140.45980.016*
C1340.0052 (3)0.3857 (4)0.4494 (2)0.0178 (18)
C1350.0155 (3)0.3287 (4)0.4281 (2)0.0169 (17)
H13B0.04440.30140.43280.020*
C1360.0153 (3)0.3097 (3)0.3997 (2)0.0124 (16)
C1370.2241 (3)0.2949 (3)0.3286 (2)0.0123 (16)
C1380.2636 (3)0.3451 (4)0.3363 (2)0.0167 (17)
C1390.3204 (3)0.3313 (4)0.3419 (2)0.0201 (18)
H13C0.34730.36500.34820.024*
C1400.3395 (3)0.2693 (4)0.3387 (2)0.0190 (18)
C1410.2996 (3)0.2211 (4)0.3278 (2)0.0173 (16)
H14A0.31180.17920.32340.021*
C1420.2417 (3)0.2326 (4)0.3233 (2)0.0170 (17)
C1430.1990 (3)0.1787 (4)0.3113 (2)0.0171 (17)
H14B0.16330.19260.31850.021*
C1440.2190 (4)0.1173 (4)0.3355 (2)0.026 (2)
H14C0.22580.12540.36570.038*
H14D0.25430.10290.32930.038*
H14E0.18980.08430.32700.038*
C1450.1844 (4)0.1666 (4)0.2637 (2)0.026 (2)
H14F0.16790.20530.24870.038*
H14G0.15700.13150.25660.038*
H14H0.21910.15520.25530.038*
C1460.4028 (3)0.2567 (4)0.3485 (3)0.026 (2)
H14I0.42290.29840.35550.031*
C1470.4205 (3)0.2135 (4)0.3873 (2)0.028 (2)
H14J0.41220.23490.41140.042*
H14K0.46130.20460.39320.042*
H14L0.39940.17320.38190.042*
C1480.4205 (4)0.2284 (5)0.3112 (3)0.046 (3)
H14N0.40820.25670.28690.069*
H14O0.40270.18640.30450.069*
H14P0.46190.22380.31820.069*
C1490.2444 (3)0.4144 (4)0.3367 (2)0.0204 (19)
H14M0.20270.41460.33480.024*
C1500.2747 (4)0.4495 (4)0.3770 (3)0.032 (2)
H15B0.26910.42620.40140.048*
H15C0.25900.49270.37670.048*
H15D0.31540.45220.37860.048*
C1510.2541 (4)0.4495 (4)0.2979 (3)0.030 (2)
H15E0.23880.49290.29690.045*
H15F0.23480.42640.27240.045*
H15G0.29490.45140.29980.045*
C1520.1211 (3)0.4504 (4)0.4118 (2)0.0158 (17)
H15H0.15060.42320.40400.019*
C1530.1498 (4)0.4869 (4)0.4514 (2)0.024 (2)
H15I0.15530.45860.47570.036*
H15J0.12590.52310.45490.036*
H15K0.18680.50270.44900.036*
C1540.0989 (4)0.4975 (4)0.3759 (2)0.026 (2)
H15L0.13030.52420.37210.040*
H15M0.06960.52460.38250.040*
H15N0.08270.47380.34990.040*
C1550.0410 (3)0.4080 (4)0.4789 (2)0.0192 (18)
H15O0.03970.45570.47960.023*
C1560.1033 (3)0.3883 (5)0.4649 (3)0.031 (2)
H15P0.11810.39760.43490.047*
H15Q0.12520.41230.48100.047*
H15R0.10670.34250.46970.047*
C1570.0153 (4)0.3843 (5)0.5239 (2)0.039 (3)
H15S0.03960.39740.54200.059*
H15T0.02270.40260.53450.059*
H15U0.01250.33760.52380.059*
C1580.0001 (3)0.2476 (4)0.3754 (2)0.0181 (17)
H15V0.03140.23710.36190.022*
C1590.0552 (3)0.2545 (4)0.3406 (2)0.025 (2)
H15W0.05100.28890.32150.038*
H15X0.08660.26460.35320.038*
H15Y0.06330.21430.32500.038*
C1600.0056 (4)0.1925 (4)0.4042 (3)0.0247 (19)
H16A0.02890.18970.42730.037*
H16B0.01080.15250.38830.037*
H16C0.03850.19980.41570.037*
C1610.1362 (3)0.2969 (4)0.4872 (2)0.0193 (18)
H16D0.10460.27350.47110.023*
C1620.1349 (4)0.3174 (4)0.5267 (2)0.025 (2)
H16E0.10290.30830.53730.030*
C1630.1796 (4)0.3507 (4)0.5504 (2)0.028 (2)
H16F0.17930.36530.57770.033*
C1640.2258 (4)0.3629 (4)0.5338 (2)0.026 (2)
H16G0.25790.38590.54960.031*
C1650.2241 (4)0.3407 (3)0.4940 (2)0.0203 (19)
H16H0.25570.34890.48270.024*
C2000.5280 (4)0.4392 (5)0.7704 (3)0.036 (2)
H20D0.54180.47720.78520.043*
C2010.5482 (4)0.3803 (5)0.7861 (3)0.037 (2)
H20E0.57550.37790.81240.044*
C2020.5299 (4)0.3262 (4)0.7649 (3)0.036 (2)
H20F0.54480.28610.77590.044*
C2030.4890 (4)0.3293 (5)0.7266 (3)0.043 (3)
H20G0.47590.29130.71150.051*
C2040.4680 (4)0.3875 (5)0.7108 (3)0.040 (3)
H20H0.44000.38980.68490.048*
C2050.4871 (4)0.4419 (5)0.7325 (3)0.037 (2)
H20I0.47230.48210.72140.045*
C2070.0131 (4)0.8109 (4)0.7643 (3)0.034 (2)
H20J0.03010.77060.77240.041*
C2080.0254 (4)0.8177 (4)0.7259 (3)0.031 (2)
H20K0.03550.78150.70830.038*
C2090.0492 (4)0.8753 (5)0.7128 (3)0.036 (3)
H20L0.07450.87970.68580.043*
C2120.0268 (4)0.8617 (5)0.7905 (3)0.036 (2)
H21D0.05300.85660.81710.043*
C2110.0027 (4)0.9212 (5)0.7787 (3)0.037 (2)
H21E0.01250.95690.79690.044*
C2100.0360 (4)0.9278 (4)0.7398 (3)0.035 (2)
H21F0.05340.96790.73150.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ga10.0137 (4)0.0126 (4)0.0127 (4)0.0003 (4)0.0031 (3)0.0010 (3)
Cl10.0131 (9)0.0283 (11)0.0224 (9)0.0035 (8)0.0047 (8)0.0042 (8)
Cl20.0263 (11)0.0140 (10)0.0234 (9)0.0068 (8)0.0037 (8)0.0020 (8)
N10.025 (4)0.016 (4)0.021 (3)0.003 (3)0.002 (3)0.001 (3)
C10.012 (4)0.011 (4)0.013 (3)0.005 (3)0.006 (3)0.004 (3)
C20.021 (4)0.009 (4)0.011 (3)0.006 (3)0.006 (3)0.001 (3)
C30.016 (4)0.016 (4)0.012 (3)0.003 (3)0.005 (3)0.006 (3)
C40.021 (4)0.023 (5)0.012 (4)0.002 (4)0.003 (3)0.002 (3)
C50.013 (4)0.011 (4)0.018 (4)0.001 (3)0.002 (3)0.001 (3)
C60.011 (4)0.009 (4)0.011 (3)0.007 (3)0.007 (3)0.003 (3)
C70.013 (4)0.014 (4)0.014 (3)0.003 (3)0.003 (3)0.002 (3)
C80.014 (4)0.018 (4)0.015 (4)0.005 (3)0.004 (3)0.001 (3)
C90.021 (4)0.019 (4)0.011 (3)0.002 (3)0.002 (3)0.010 (3)
C100.022 (4)0.019 (4)0.015 (4)0.000 (3)0.006 (3)0.003 (3)
C110.014 (4)0.020 (4)0.021 (4)0.001 (3)0.010 (3)0.002 (3)
C120.014 (4)0.011 (4)0.012 (3)0.002 (3)0.000 (3)0.004 (3)
C130.013 (4)0.009 (4)0.008 (3)0.005 (3)0.004 (3)0.002 (3)
C140.024 (4)0.014 (4)0.011 (3)0.002 (3)0.007 (3)0.000 (3)
C150.025 (4)0.009 (4)0.012 (3)0.007 (3)0.011 (3)0.001 (3)
C160.0163 (19)0.0156 (18)0.0152 (18)0.0003 (10)0.0040 (10)0.0007 (10)
C170.013 (4)0.020 (4)0.017 (4)0.004 (3)0.000 (3)0.003 (3)
C180.017 (4)0.016 (4)0.012 (3)0.001 (3)0.008 (3)0.001 (3)
C190.013 (4)0.015 (4)0.020 (4)0.001 (3)0.002 (3)0.003 (3)
C200.041 (5)0.015 (4)0.020 (4)0.005 (4)0.005 (4)0.002 (3)
C210.029 (5)0.020 (4)0.018 (4)0.003 (4)0.003 (4)0.001 (3)
C220.024 (4)0.012 (4)0.030 (4)0.003 (4)0.006 (4)0.002 (3)
C230.026 (5)0.025 (5)0.037 (5)0.011 (4)0.009 (4)0.009 (4)
C240.020 (5)0.042 (6)0.054 (6)0.011 (4)0.013 (4)0.010 (5)
C250.025 (4)0.012 (4)0.015 (4)0.003 (3)0.009 (3)0.005 (3)
C260.029 (5)0.014 (4)0.038 (5)0.001 (4)0.014 (4)0.003 (4)
C270.026 (5)0.036 (5)0.021 (4)0.014 (4)0.006 (4)0.007 (4)
C280.016 (4)0.018 (4)0.013 (3)0.002 (3)0.002 (3)0.003 (3)
C290.026 (5)0.020 (5)0.029 (4)0.003 (4)0.002 (4)0.000 (4)
C300.018 (4)0.029 (5)0.018 (4)0.001 (4)0.002 (3)0.007 (4)
C310.017 (4)0.037 (5)0.012 (4)0.002 (4)0.008 (3)0.003 (3)
C320.028 (5)0.043 (6)0.021 (4)0.005 (4)0.009 (4)0.006 (4)
C330.048 (6)0.045 (6)0.024 (4)0.013 (5)0.021 (4)0.005 (4)
C340.019 (4)0.021 (4)0.020 (4)0.005 (4)0.010 (3)0.006 (3)
C350.039 (6)0.024 (5)0.026 (4)0.015 (4)0.001 (4)0.003 (4)
C360.021 (4)0.021 (4)0.024 (4)0.006 (4)0.005 (4)0.010 (3)
C370.025 (5)0.033 (5)0.014 (4)0.011 (4)0.010 (3)0.008 (3)
C380.050 (6)0.058 (7)0.023 (5)0.018 (5)0.016 (5)0.004 (4)
C390.036 (2)0.036 (2)0.035 (2)0.0010 (10)0.0089 (11)0.0003 (10)
C400.054 (6)0.015 (4)0.019 (4)0.006 (4)0.003 (4)0.003 (3)
C410.033 (5)0.021 (4)0.015 (4)0.000 (4)0.003 (4)0.004 (3)
Ga20.0161 (4)0.0125 (4)0.0114 (4)0.0001 (3)0.0036 (3)0.0012 (3)
Cl30.0247 (11)0.0158 (10)0.0248 (10)0.0042 (8)0.0046 (9)0.0027 (8)
Cl40.0165 (10)0.0256 (11)0.0191 (9)0.0016 (8)0.0043 (8)0.0064 (8)
N20.022 (4)0.007 (3)0.012 (3)0.000 (3)0.004 (3)0.002 (2)
C430.005 (4)0.018 (4)0.013 (3)0.004 (3)0.000 (3)0.002 (3)
C440.016 (4)0.007 (4)0.014 (3)0.001 (3)0.006 (3)0.006 (3)
C450.016 (4)0.020 (4)0.016 (4)0.002 (3)0.008 (3)0.002 (3)
C460.019 (4)0.017 (4)0.011 (3)0.003 (3)0.002 (3)0.006 (3)
C470.016 (4)0.013 (4)0.016 (4)0.003 (3)0.002 (3)0.002 (3)
C480.0099 (17)0.0090 (17)0.0096 (17)0.0004 (10)0.0030 (10)0.0008 (10)
C490.011 (4)0.017 (4)0.007 (3)0.008 (3)0.002 (3)0.002 (3)
C500.019 (4)0.016 (4)0.006 (3)0.001 (3)0.001 (3)0.003 (3)
C510.024 (4)0.019 (4)0.006 (3)0.000 (4)0.001 (3)0.001 (3)
C520.021 (4)0.023 (4)0.008 (3)0.005 (4)0.005 (3)0.002 (3)
C530.015 (4)0.019 (4)0.014 (4)0.002 (3)0.000 (3)0.006 (3)
C540.016 (4)0.016 (4)0.013 (4)0.002 (3)0.004 (3)0.008 (3)
C550.010 (4)0.010 (4)0.014 (3)0.003 (3)0.005 (3)0.003 (3)
C560.017 (4)0.010 (4)0.011 (3)0.001 (3)0.004 (3)0.003 (3)
C570.013 (4)0.010 (4)0.017 (4)0.001 (3)0.006 (3)0.000 (3)
C580.020 (4)0.019 (4)0.016 (4)0.006 (3)0.007 (3)0.001 (3)
C590.019 (4)0.013 (4)0.021 (4)0.006 (3)0.006 (3)0.000 (3)
C600.021 (4)0.016 (4)0.007 (3)0.007 (3)0.006 (3)0.001 (3)
C610.023 (4)0.013 (4)0.024 (4)0.002 (3)0.011 (4)0.001 (3)
C620.033 (5)0.019 (5)0.038 (5)0.007 (4)0.014 (4)0.005 (4)
C630.027 (5)0.026 (5)0.026 (4)0.012 (4)0.008 (4)0.006 (4)
C640.015 (4)0.018 (4)0.015 (4)0.001 (3)0.006 (3)0.004 (3)
C650.026 (5)0.018 (4)0.030 (4)0.004 (4)0.012 (4)0.003 (4)
C660.016 (4)0.017 (4)0.020 (4)0.004 (3)0.000 (3)0.003 (3)
C670.028 (5)0.022 (4)0.012 (4)0.003 (4)0.005 (3)0.001 (3)
C680.045 (6)0.052 (6)0.015 (4)0.011 (5)0.016 (4)0.007 (4)
C690.027 (5)0.040 (6)0.024 (4)0.001 (4)0.011 (4)0.005 (4)
C700.018 (4)0.014 (4)0.021 (4)0.003 (3)0.006 (3)0.003 (3)
C710.020 (4)0.020 (4)0.031 (4)0.005 (4)0.002 (4)0.006 (4)
C720.035 (5)0.029 (5)0.024 (4)0.009 (4)0.009 (4)0.001 (4)
C730.012 (4)0.004 (4)0.026 (4)0.002 (3)0.003 (3)0.005 (3)
C740.040 (5)0.014 (4)0.028 (4)0.007 (4)0.007 (4)0.011 (3)
C750.045 (6)0.010 (4)0.029 (4)0.005 (4)0.012 (4)0.001 (3)
C760.027 (5)0.011 (4)0.031 (4)0.002 (4)0.001 (4)0.004 (3)
C770.040 (6)0.027 (5)0.033 (5)0.011 (4)0.010 (5)0.021 (4)
C780.054 (7)0.040 (6)0.016 (4)0.027 (5)0.000 (4)0.008 (4)
C790.043 (6)0.036 (5)0.019 (4)0.020 (5)0.016 (4)0.007 (4)
C800.023 (5)0.030 (5)0.019 (4)0.005 (4)0.004 (4)0.004 (4)
C810.013 (4)0.027 (5)0.022 (4)0.003 (4)0.002 (3)0.009 (4)
C820.020 (5)0.035 (5)0.032 (5)0.005 (4)0.007 (4)0.006 (4)
C830.026 (5)0.030 (5)0.046 (6)0.012 (4)0.006 (4)0.015 (4)
Ga30.0146 (5)0.0140 (4)0.0138 (4)0.0015 (3)0.0032 (3)0.0024 (3)
Cl50.0165 (10)0.0366 (12)0.0220 (10)0.0054 (9)0.0053 (8)0.0096 (9)
Cl60.0335 (12)0.0146 (10)0.0275 (10)0.0056 (9)0.0072 (9)0.0010 (8)
N30.022 (4)0.005 (3)0.008 (3)0.001 (3)0.001 (3)0.001 (2)
C840.009 (4)0.014 (4)0.015 (4)0.002 (3)0.003 (3)0.000 (3)
C850.019 (4)0.009 (4)0.007 (3)0.008 (3)0.003 (3)0.003 (3)
C860.011 (4)0.025 (4)0.014 (4)0.003 (3)0.004 (3)0.006 (3)
C870.025 (5)0.019 (4)0.013 (4)0.004 (4)0.003 (3)0.005 (3)
C880.016 (4)0.020 (4)0.014 (4)0.001 (3)0.009 (3)0.002 (3)
C890.014 (4)0.005 (4)0.019 (4)0.001 (3)0.001 (3)0.006 (3)
C900.010 (4)0.017 (4)0.016 (4)0.002 (3)0.004 (3)0.004 (3)
C910.015 (4)0.012 (4)0.017 (4)0.004 (3)0.004 (3)0.001 (3)
C920.017 (4)0.017 (4)0.020 (4)0.001 (3)0.003 (3)0.002 (3)
C930.015 (4)0.024 (5)0.023 (4)0.005 (4)0.002 (3)0.002 (3)
C940.031 (5)0.020 (5)0.022 (4)0.010 (4)0.007 (4)0.003 (3)
C950.014 (4)0.008 (4)0.019 (4)0.003 (3)0.003 (3)0.002 (3)
C960.009 (4)0.021 (4)0.008 (3)0.003 (3)0.001 (3)0.003 (3)
C970.014 (4)0.012 (4)0.009 (3)0.000 (3)0.001 (3)0.003 (3)
C980.027 (4)0.012 (4)0.006 (3)0.001 (3)0.004 (3)0.001 (3)
C990.014 (4)0.026 (5)0.007 (3)0.006 (3)0.001 (3)0.004 (3)
C1000.019 (4)0.017 (4)0.008 (3)0.003 (3)0.003 (3)0.006 (3)
C1010.021 (4)0.013 (4)0.010 (3)0.002 (3)0.002 (3)0.009 (3)
C1020.013 (4)0.019 (4)0.012 (3)0.005 (3)0.003 (3)0.001 (3)
C1030.016 (4)0.032 (5)0.020 (4)0.003 (4)0.003 (3)0.004 (3)
C1040.031 (5)0.014 (4)0.027 (4)0.007 (4)0.015 (4)0.001 (3)
C1050.026 (5)0.016 (4)0.029 (4)0.002 (4)0.009 (4)0.001 (3)
C1060.037 (5)0.011 (4)0.042 (5)0.004 (4)0.016 (4)0.002 (4)
C1070.037 (6)0.032 (5)0.032 (5)0.015 (4)0.006 (4)0.008 (4)
C1080.015 (4)0.021 (5)0.038 (5)0.006 (4)0.001 (4)0.007 (4)
C1090.032 (5)0.017 (5)0.040 (5)0.016 (4)0.003 (4)0.004 (4)
C1100.028 (5)0.041 (6)0.046 (6)0.006 (4)0.018 (4)0.012 (5)
C1110.018 (4)0.014 (4)0.028 (4)0.002 (3)0.008 (4)0.006 (3)
C1120.035 (5)0.023 (5)0.039 (5)0.002 (4)0.013 (4)0.014 (4)
C1130.030 (5)0.016 (5)0.039 (5)0.005 (4)0.007 (4)0.003 (4)
C1140.016 (4)0.017 (4)0.023 (4)0.004 (3)0.003 (3)0.001 (3)
C1150.019 (4)0.022 (5)0.029 (4)0.010 (4)0.001 (4)0.004 (4)
C1160.044 (6)0.030 (5)0.022 (4)0.016 (4)0.005 (4)0.004 (4)
C1170.023 (4)0.019 (4)0.021 (4)0.001 (4)0.007 (4)0.001 (3)
C1180.029 (5)0.030 (5)0.016 (4)0.004 (4)0.010 (4)0.003 (3)
C1190.013 (4)0.022 (4)0.023 (4)0.001 (3)0.002 (3)0.005 (3)
C1200.027 (5)0.025 (5)0.021 (4)0.004 (4)0.009 (4)0.012 (3)
C1210.055 (6)0.019 (5)0.015 (4)0.011 (4)0.007 (4)0.002 (3)
C1220.037 (6)0.030 (5)0.032 (5)0.010 (4)0.008 (5)0.007 (4)
C1230.021 (4)0.014 (4)0.028 (4)0.002 (3)0.001 (4)0.005 (3)
C1240.034 (5)0.040 (6)0.020 (4)0.011 (4)0.011 (4)0.004 (4)
Ga40.0146 (4)0.0116 (4)0.0129 (4)0.0014 (4)0.0029 (3)0.0007 (3)
Cl70.0247 (11)0.0123 (9)0.0245 (10)0.0025 (8)0.0048 (8)0.0018 (8)
Cl80.0150 (9)0.0275 (11)0.0180 (9)0.0040 (8)0.0035 (8)0.0047 (8)
N40.013 (3)0.009 (3)0.019 (3)0.002 (3)0.002 (3)0.001 (3)
C1250.0067 (16)0.0064 (16)0.0068 (16)0.0005 (10)0.0019 (10)0.0006 (10)
C1260.015 (4)0.013 (4)0.010 (3)0.008 (3)0.003 (3)0.002 (3)
C1270.018 (4)0.018 (4)0.014 (4)0.006 (3)0.008 (3)0.002 (3)
C1280.019 (4)0.026 (5)0.010 (3)0.010 (4)0.000 (3)0.002 (3)
C1290.017 (4)0.017 (4)0.019 (4)0.005 (3)0.006 (3)0.003 (3)
C1300.015 (4)0.010 (4)0.017 (4)0.003 (3)0.005 (3)0.003 (3)
C1310.009 (4)0.010 (4)0.014 (3)0.007 (3)0.001 (3)0.000 (3)
C1320.015 (4)0.009 (4)0.016 (4)0.003 (3)0.001 (3)0.001 (3)
C1330.0140 (18)0.0129 (18)0.0138 (18)0.0004 (10)0.0033 (10)0.0006 (10)
C1340.024 (4)0.016 (4)0.013 (4)0.005 (3)0.004 (3)0.001 (3)
C1350.023 (4)0.016 (4)0.011 (3)0.001 (3)0.003 (3)0.004 (3)
C1360.019 (4)0.012 (4)0.004 (3)0.000 (3)0.000 (3)0.001 (3)
C1370.019 (4)0.009 (4)0.010 (3)0.002 (3)0.005 (3)0.006 (3)
C1380.017 (4)0.024 (4)0.013 (4)0.004 (3)0.009 (3)0.001 (3)
C1390.015 (4)0.021 (4)0.022 (4)0.000 (3)0.000 (3)0.002 (3)
C1400.014 (4)0.031 (5)0.013 (3)0.003 (4)0.005 (3)0.007 (3)
C1410.0174 (18)0.0173 (19)0.0173 (18)0.0013 (10)0.0048 (10)0.0001 (10)
C1420.020 (4)0.015 (4)0.014 (3)0.003 (3)0.001 (3)0.003 (3)
C1430.016 (4)0.016 (4)0.025 (4)0.006 (3)0.015 (3)0.004 (3)
C1440.034 (5)0.017 (4)0.028 (4)0.004 (4)0.013 (4)0.002 (4)
C1450.028 (5)0.025 (5)0.023 (4)0.004 (4)0.004 (4)0.001 (4)
C1460.012 (4)0.022 (5)0.041 (5)0.005 (3)0.002 (4)0.002 (4)
C1470.018 (4)0.030 (5)0.033 (4)0.008 (4)0.001 (4)0.000 (4)
C1480.033 (5)0.059 (7)0.046 (6)0.006 (5)0.008 (5)0.010 (5)
C1490.023 (4)0.011 (4)0.025 (4)0.000 (3)0.002 (4)0.003 (3)
C1500.035 (5)0.024 (5)0.034 (5)0.001 (4)0.003 (4)0.007 (4)
C1510.029 (5)0.015 (4)0.045 (5)0.004 (4)0.007 (4)0.009 (4)
C1520.019 (4)0.013 (4)0.018 (4)0.004 (3)0.010 (3)0.000 (3)
C1530.030 (5)0.018 (4)0.022 (4)0.003 (4)0.003 (4)0.004 (3)
C1540.026 (5)0.022 (5)0.032 (5)0.009 (4)0.009 (4)0.013 (4)
C1550.027 (5)0.018 (4)0.017 (4)0.000 (4)0.013 (3)0.006 (3)
C1560.020 (5)0.040 (6)0.038 (5)0.001 (4)0.013 (4)0.015 (4)
C1570.038 (6)0.061 (7)0.021 (4)0.018 (5)0.012 (4)0.002 (4)
C1580.018 (4)0.019 (4)0.020 (4)0.001 (3)0.010 (3)0.009 (3)
C1590.020 (4)0.028 (5)0.023 (4)0.000 (4)0.003 (4)0.013 (4)
C1600.026 (5)0.013 (4)0.035 (5)0.004 (4)0.009 (4)0.006 (4)
C1610.020 (4)0.021 (4)0.016 (4)0.004 (3)0.004 (3)0.001 (3)
C1620.024 (5)0.031 (5)0.024 (4)0.007 (4)0.013 (4)0.002 (4)
C1630.041 (6)0.021 (5)0.018 (4)0.009 (4)0.002 (4)0.007 (3)
C1640.026 (5)0.021 (5)0.028 (4)0.000 (4)0.000 (4)0.011 (4)
C1650.028 (5)0.008 (4)0.023 (4)0.007 (3)0.004 (4)0.006 (3)
C2000.052 (7)0.030 (6)0.031 (5)0.012 (5)0.022 (5)0.008 (4)
C2010.036 (6)0.048 (7)0.024 (5)0.013 (5)0.002 (4)0.002 (4)
C2020.041 (6)0.023 (5)0.045 (5)0.002 (4)0.011 (5)0.011 (4)
C2030.043 (6)0.044 (6)0.040 (5)0.010 (5)0.008 (5)0.019 (5)
C2040.032 (6)0.062 (7)0.023 (5)0.009 (5)0.000 (4)0.001 (5)
C2050.050 (6)0.032 (6)0.039 (5)0.014 (5)0.026 (5)0.014 (4)
C2070.060 (7)0.024 (5)0.027 (5)0.017 (5)0.028 (5)0.012 (4)
C2080.049 (6)0.025 (5)0.027 (5)0.013 (5)0.023 (4)0.005 (4)
C2090.035 (6)0.038 (6)0.029 (5)0.014 (5)0.003 (4)0.009 (4)
C2120.038 (6)0.046 (6)0.024 (4)0.000 (5)0.007 (4)0.004 (4)
C2110.047 (6)0.033 (6)0.032 (5)0.007 (5)0.013 (5)0.018 (4)
C2100.035 (5)0.024 (5)0.042 (5)0.006 (4)0.007 (5)0.004 (4)
Geometric parameters (Å, º) top
Ga1—Cl12.187 (2)C81—C821.515 (12)
Ga1—Cl22.212 (2)C81—C831.535 (11)
Ga1—N12.040 (7)N3—C1191.352 (10)
Ga1—C11.980 (7)N3—C1231.358 (9)
Ga2—Cl32.205 (2)C84—C851.405 (10)
Ga2—Cl42.184 (2)C84—C891.417 (11)
Ga2—N22.034 (6)C85—C861.404 (9)
Ga2—C431.983 (7)C85—C961.502 (10)
Ga3—Cl52.179 (2)C86—C871.378 (11)
Ga3—Cl62.204 (2)C87—C881.379 (11)
Ga3—N32.032 (6)C88—C891.403 (9)
Ga3—C841.979 (7)C89—C901.493 (10)
Ga4—Cl72.209 (2)C90—C911.398 (10)
Ga4—Cl82.183 (2)C90—C951.416 (10)
Ga4—N42.028 (6)C91—C921.391 (11)
Ga4—C1251.981 (6)C91—C1111.540 (10)
N1—C411.342 (10)C92—C931.390 (11)
N1—C371.345 (10)C93—C941.370 (12)
C1—C61.386 (10)C93—C1081.503 (11)
C1—C21.436 (10)C94—C951.394 (11)
C2—C31.413 (9)C95—C1051.513 (11)
C2—C131.480 (10)C96—C1011.389 (10)
C3—C41.387 (11)C96—C971.428 (10)
C4—C51.382 (11)C97—C981.402 (10)
C5—C61.407 (9)C97—C1141.520 (10)
C6—C71.514 (10)C98—C991.387 (11)
C7—C121.397 (10)C99—C1001.393 (10)
C7—C81.411 (10)C99—C1171.527 (11)
C8—C91.383 (11)C100—C1011.383 (11)
C8—C341.516 (11)C101—C1021.529 (10)
C9—C101.404 (11)C102—C1041.520 (10)
C10—C111.375 (10)C102—C1031.531 (9)
C10—C311.532 (11)C105—C1071.530 (11)
C11—C121.413 (10)C105—C1061.532 (11)
C12—C281.534 (9)C108—C1091.536 (11)
C13—C181.411 (10)C108—C1101.557 (12)
C13—C141.422 (10)C111—C1131.520 (11)
C14—C151.388 (10)C111—C1121.526 (10)
C14—C251.516 (10)C114—C1161.524 (11)
C15—C161.389 (10)C114—C1151.538 (10)
C16—C171.387 (10)C117—C1241.515 (10)
C16—C221.509 (11)C117—C1181.532 (11)
C17—C181.385 (11)C119—C1201.371 (11)
C18—C191.514 (10)C120—C1211.370 (12)
C19—C211.534 (9)C121—C1221.353 (13)
C19—C201.549 (11)C122—C1231.391 (12)
C22—C241.524 (12)N4—C1651.335 (9)
C22—C231.529 (10)N4—C1611.341 (10)
C25—C261.529 (10)C125—C1301.397 (10)
C25—C271.534 (10)C125—C1261.410 (10)
C28—C301.519 (9)C126—C1271.401 (9)
C28—C291.529 (11)C126—C1371.492 (10)
C31—C331.519 (12)C127—C1281.378 (11)
C31—C321.535 (11)C128—C1291.382 (10)
C34—C361.527 (9)C129—C1301.416 (9)
C34—C351.540 (11)C130—C1311.511 (10)
C37—C381.383 (11)C131—C1321.409 (10)
C38—C391.385 (13)C131—C1361.424 (10)
C39—C401.381 (13)C132—C1331.393 (11)
C40—C411.391 (11)C132—C1521.537 (10)
N2—C801.340 (10)C133—C1341.389 (11)
N2—C761.371 (9)C134—C1351.377 (10)
C43—C481.391 (10)C134—C1551.533 (11)
C43—C441.427 (10)C135—C1361.396 (11)
C44—C451.384 (10)C136—C1581.522 (10)
C44—C551.492 (10)C137—C1421.399 (10)
C45—C461.375 (11)C137—C1381.403 (10)
C46—C471.378 (10)C138—C1391.380 (11)
C47—C481.419 (9)C138—C1491.526 (11)
C48—C491.511 (10)C139—C1401.392 (11)
C49—C541.387 (10)C140—C1411.385 (11)
C49—C501.412 (10)C140—C1461.515 (10)
C50—C511.404 (11)C141—C1421.400 (11)
C50—C701.526 (10)C142—C1431.517 (11)
C51—C521.386 (11)C143—C1441.526 (10)
C52—C531.392 (10)C143—C1451.540 (10)
C52—C671.538 (11)C146—C1481.519 (12)
C53—C541.392 (11)C146—C1471.535 (11)
C54—C641.518 (10)C149—C1501.533 (10)
C55—C561.391 (10)C149—C1511.544 (11)
C55—C601.433 (10)C152—C1531.519 (10)
C56—C571.384 (10)C152—C1541.531 (10)
C56—C731.549 (10)C155—C1561.527 (11)
C57—C581.385 (10)C155—C1571.536 (10)
C58—C591.375 (11)C158—C1601.524 (11)
C58—C811.520 (11)C158—C1591.537 (10)
C59—C601.377 (11)C161—C1621.377 (11)
C60—C611.523 (10)C162—C1631.360 (11)
C61—C621.518 (11)C163—C1641.394 (12)
C61—C631.539 (10)C164—C1651.384 (11)
C64—C661.533 (9)C200—C2011.380 (13)
C64—C651.542 (10)C200—C2051.386 (13)
C67—C691.519 (11)C201—C2021.347 (13)
C67—C681.531 (10)C202—C2031.396 (12)
C70—C711.532 (10)C203—C2041.373 (14)
C70—C721.534 (11)C204—C2051.363 (14)
C73—C751.512 (11)C207—C2121.358 (12)
C73—C741.530 (10)C207—C2081.375 (12)
C76—C771.382 (12)C208—C2091.360 (13)
C77—C781.365 (14)C209—C2101.400 (13)
C78—C791.394 (13)C212—C2111.391 (13)
C79—C801.393 (11)C211—C2101.390 (12)
C1—Ga1—N1120.1 (3)C119—N3—C123118.4 (6)
C1—Ga1—Cl1120.7 (2)C119—N3—Ga3121.2 (5)
N1—Ga1—Cl196.65 (19)C123—N3—Ga3119.9 (6)
C1—Ga1—Cl2111.3 (2)C85—C84—C89118.9 (6)
N1—Ga1—Cl297.5 (2)C85—C84—Ga3121.1 (5)
Cl1—Ga1—Cl2107.40 (8)C89—C84—Ga3119.7 (5)
C41—N1—C37117.9 (7)C86—C85—C84119.6 (7)
C41—N1—Ga1121.0 (6)C86—C85—C96115.0 (7)
C37—N1—Ga1121.1 (5)C84—C85—C96125.4 (6)
C6—C1—C2118.1 (6)C87—C86—C85121.6 (7)
C6—C1—Ga1122.3 (5)C86—C87—C88119.0 (7)
C2—C1—Ga1119.3 (5)C87—C88—C89121.7 (7)
C3—C2—C1119.5 (7)C88—C89—C84119.1 (7)
C3—C2—C13117.7 (7)C88—C89—C90116.6 (7)
C1—C2—C13122.4 (6)C84—C89—C90123.8 (6)
C4—C3—C2120.9 (7)C91—C90—C95119.5 (7)
C5—C4—C3119.5 (7)C91—C90—C89118.4 (7)
C4—C5—C6120.7 (7)C95—C90—C89121.8 (7)
C1—C6—C5121.2 (7)C92—C91—C90119.8 (7)
C1—C6—C7124.2 (6)C92—C91—C111118.5 (7)
C5—C6—C7114.5 (6)C90—C91—C111121.7 (7)
C12—C7—C8120.3 (7)C93—C92—C91121.6 (7)
C12—C7—C6120.3 (6)C94—C93—C92117.6 (8)
C8—C7—C6118.9 (7)C94—C93—C108122.5 (7)
C9—C8—C7118.4 (7)C92—C93—C108119.7 (7)
C9—C8—C34119.6 (7)C93—C94—C95123.6 (7)
C7—C8—C34121.9 (7)C94—C95—C90117.7 (7)
C8—C9—C10122.6 (7)C94—C95—C105120.6 (7)
C11—C10—C9118.0 (7)C90—C95—C105121.6 (7)
C11—C10—C31122.3 (7)C101—C96—C97120.3 (7)
C9—C10—C31119.5 (7)C101—C96—C85120.5 (6)
C10—C11—C12121.6 (7)C97—C96—C85118.8 (7)
C7—C12—C11119.1 (7)C98—C97—C96118.2 (7)
C7—C12—C28121.8 (7)C98—C97—C114120.4 (7)
C11—C12—C28119.0 (7)C96—C97—C114121.3 (7)
C18—C13—C14119.7 (7)C99—C98—C97121.5 (7)
C18—C13—C2118.9 (6)C98—C99—C100118.5 (7)
C14—C13—C2121.4 (7)C98—C99—C117118.5 (7)
C15—C14—C13118.6 (7)C100—C99—C117123.0 (7)
C15—C14—C25121.1 (7)C101—C100—C99122.2 (7)
C13—C14—C25120.3 (7)C100—C101—C96119.3 (7)
C14—C15—C16122.4 (7)C100—C101—C102119.0 (7)
C17—C16—C15117.6 (7)C96—C101—C102121.8 (7)
C17—C16—C22123.4 (7)C104—C102—C101113.7 (6)
C15—C16—C22118.9 (7)C104—C102—C103110.0 (6)
C18—C17—C16123.0 (7)C101—C102—C103110.6 (6)
C17—C18—C13118.5 (7)C95—C105—C107109.5 (7)
C17—C18—C19120.7 (7)C95—C105—C106112.2 (6)
C13—C18—C19120.8 (7)C107—C105—C106110.3 (7)
C18—C19—C21111.8 (6)C93—C108—C109114.5 (8)
C18—C19—C20110.1 (6)C93—C108—C110110.4 (7)
C21—C19—C20110.4 (6)C109—C108—C110109.2 (7)
C16—C22—C24113.6 (7)C113—C111—C112111.8 (7)
C16—C22—C23110.7 (7)C113—C111—C91110.1 (6)
C24—C22—C23108.7 (7)C112—C111—C91112.3 (6)
C14—C25—C26112.6 (6)C97—C114—C116111.1 (6)
C14—C25—C27109.9 (6)C97—C114—C115113.3 (6)
C26—C25—C27110.6 (6)C116—C114—C115109.6 (7)
C30—C28—C29109.8 (6)C124—C117—C99110.8 (6)
C30—C28—C12111.0 (6)C124—C117—C118109.6 (7)
C29—C28—C12113.4 (6)C99—C117—C118113.4 (6)
C33—C31—C10114.2 (7)N3—C119—C120122.4 (7)
C33—C31—C32110.5 (7)C121—C120—C119118.7 (8)
C10—C31—C32109.0 (6)C122—C121—C120120.2 (8)
C8—C34—C36114.9 (6)C121—C122—C123119.8 (8)
C8—C34—C35110.6 (6)N3—C123—C122120.5 (8)
C36—C34—C35108.9 (7)C125—Ga4—N4119.7 (3)
N1—C37—C38122.4 (8)C125—Ga4—Cl8121.2 (2)
C37—C38—C39119.1 (10)N4—Ga4—Cl896.52 (18)
C40—C39—C38119.3 (9)C125—Ga4—Cl7110.4 (2)
C39—C40—C41118.0 (8)N4—Ga4—Cl799.28 (19)
N1—C41—C40123.3 (9)Cl8—Ga4—Cl7106.90 (8)
C43—Ga2—N2119.9 (3)C165—N4—C161117.4 (7)
C43—Ga2—Cl4120.6 (2)C165—N4—Ga4120.6 (6)
N2—Ga2—Cl496.44 (19)C161—N4—Ga4121.8 (5)
C43—Ga2—Cl3111.4 (2)C130—C125—C126119.4 (6)
N2—Ga2—Cl397.84 (18)C130—C125—Ga4119.2 (5)
Cl4—Ga2—Cl3107.56 (8)C126—C125—Ga4120.0 (5)
C80—N2—C76117.6 (7)C127—C126—C125120.0 (7)
C80—N2—Ga2122.2 (5)C127—C126—C137118.0 (7)
C76—N2—Ga2119.5 (6)C125—C126—C137121.5 (6)
C48—C43—C44118.6 (6)C128—C127—C126120.3 (7)
C48—C43—Ga2121.0 (5)C127—C128—C129120.4 (7)
C44—C43—Ga2119.7 (5)C128—C129—C130120.3 (7)
C45—C44—C43119.7 (7)C125—C130—C129119.4 (7)
C45—C44—C55117.6 (7)C125—C130—C131126.3 (6)
C43—C44—C55122.2 (6)C129—C130—C131113.8 (6)
C46—C45—C44121.9 (7)C132—C131—C136119.4 (7)
C45—C46—C47119.0 (7)C132—C131—C130120.2 (7)
C46—C47—C48121.1 (7)C136—C131—C130119.7 (6)
C43—C48—C47119.5 (7)C133—C132—C131118.6 (7)
C43—C48—C49125.2 (6)C133—C132—C152120.2 (6)
C47—C48—C49115.1 (6)C131—C132—C152121.2 (7)
C54—C49—C50121.3 (7)C134—C133—C132122.7 (7)
C54—C49—C48118.9 (6)C135—C134—C133118.1 (7)
C50—C49—C48119.5 (7)C135—C134—C155122.0 (7)
C51—C50—C49118.3 (7)C133—C134—C155119.9 (7)
C51—C50—C70119.8 (7)C134—C135—C136122.1 (8)
C49—C50—C70121.8 (7)C135—C136—C131119.0 (7)
C52—C51—C50121.0 (7)C135—C136—C158119.7 (7)
C51—C52—C53118.9 (7)C131—C136—C158121.3 (7)
C51—C52—C67118.7 (7)C142—C137—C138120.3 (7)
C53—C52—C67122.4 (7)C142—C137—C126121.0 (7)
C52—C53—C54121.9 (7)C138—C137—C126118.7 (6)
C49—C54—C53118.5 (7)C139—C138—C137119.0 (7)
C49—C54—C64122.2 (7)C139—C138—C149119.8 (7)
C53—C54—C64119.2 (7)C137—C138—C149121.2 (7)
C56—C55—C60118.6 (7)C138—C139—C140121.9 (7)
C56—C55—C44120.0 (6)C141—C140—C139118.4 (7)
C60—C55—C44121.4 (6)C141—C140—C146122.4 (7)
C57—C56—C55120.3 (7)C139—C140—C146119.2 (7)
C57—C56—C73118.2 (7)C140—C141—C142121.5 (7)
C55—C56—C73121.5 (7)C137—C142—C141118.7 (7)
C56—C57—C58121.9 (7)C137—C142—C143121.0 (7)
C59—C58—C57117.3 (7)C141—C142—C143120.3 (7)
C59—C58—C81119.6 (7)C142—C143—C144112.6 (6)
C57—C58—C81123.0 (7)C142—C143—C145110.7 (6)
C58—C59—C60123.8 (7)C144—C143—C145110.7 (6)
C59—C60—C55118.1 (7)C140—C146—C148112.2 (7)
C59—C60—C61121.7 (7)C140—C146—C147109.6 (7)
C55—C60—C61120.2 (7)C148—C146—C147111.4 (7)
C62—C61—C60112.7 (6)C138—C149—C150112.5 (6)
C62—C61—C63110.2 (6)C138—C149—C151109.6 (7)
C60—C61—C63109.0 (6)C150—C149—C151110.2 (7)
C54—C64—C66111.0 (6)C153—C152—C154109.5 (7)
C54—C64—C65113.3 (6)C153—C152—C132113.9 (6)
C66—C64—C65108.5 (6)C154—C152—C132110.3 (6)
C69—C67—C68110.3 (7)C156—C155—C134113.9 (6)
C69—C67—C52113.0 (6)C156—C155—C157109.6 (7)
C68—C67—C52110.7 (7)C134—C155—C157110.8 (7)
C50—C70—C71113.8 (6)C136—C158—C160111.6 (6)
C50—C70—C72111.0 (6)C136—C158—C159111.2 (6)
C71—C70—C72109.2 (6)C160—C158—C159109.6 (7)
C75—C73—C74112.6 (6)N4—C161—C162122.8 (7)
C75—C73—C56109.8 (6)C163—C162—C161119.8 (8)
C74—C73—C56111.9 (6)C162—C163—C164118.4 (7)
N2—C76—C77122.1 (9)C165—C164—C163118.4 (7)
C78—C77—C76119.3 (8)N4—C165—C164123.1 (8)
C77—C78—C79120.2 (8)C201—C200—C205118.7 (9)
C80—C79—C78117.6 (9)C202—C201—C200121.3 (8)
N2—C80—C79123.3 (8)C201—C202—C203119.7 (9)
C82—C81—C58113.9 (7)C204—C203—C202119.6 (9)
C82—C81—C83109.1 (6)C205—C204—C203120.1 (8)
C58—C81—C83110.2 (7)C204—C205—C200120.6 (9)
C84—Ga3—N3120.6 (3)C212—C207—C208120.2 (8)
C84—Ga3—Cl5119.7 (2)C209—C208—C207121.3 (8)
N3—Ga3—Cl597.36 (18)C208—C209—C210119.0 (8)
C84—Ga3—Cl6110.9 (2)C207—C212—C211120.4 (8)
N3—Ga3—Cl697.13 (18)C210—C211—C212119.1 (8)
Cl5—Ga3—Cl6108.08 (9)C211—C210—C209120.0 (8)
C1—Ga1—N1—C3777.2 (6)C77—C78—C79—C800.1 (13)
N1—Ga1—C1—C2149.6 (5)C76—N2—C80—C790.5 (11)
C1—C2—C13—C1489.7 (8)Ga2—N2—C80—C79171.2 (6)
C1—C6—C7—C883.8 (9)C78—C79—C80—N20.5 (13)
Cl1—Ga1—C1—C229.6 (6)C59—C58—C81—C82163.7 (7)
Cl2—Ga1—C1—C297.6 (5)C57—C58—C81—C8220.3 (10)
C43—Ga2—N2—C8083.7 (6)C59—C58—C81—C8373.4 (9)
N2—Ga2—C43—C44147.1 (5)C57—C58—C81—C83102.7 (9)
C43—C48—C49—C5081.2 (9)Cl5—Ga3—N3—C119147.5 (5)
C43—C44—C55—C6090.7 (8)Cl6—Ga3—N3—C11938.2 (5)
Cl4—Ga2—C43—C4427.7 (6)C84—Ga3—N3—C123106.5 (6)
Cl3—Ga2—C43—C4499.7 (5)Cl6—Ga3—N3—C123134.0 (5)
C84—Ga3—N3—C11981.3 (6)N3—Ga3—C84—C8535.3 (7)
N3—Ga3—C84—C89150.9 (5)Cl5—Ga3—C84—C85156.0 (5)
C84—C85—C96—C9783.9 (9)Cl6—Ga3—C84—C8577.1 (6)
C84—C89—C90—C9594.2 (9)C89—C84—C85—C862.5 (10)
Cl5—Ga3—C84—C8930.2 (6)Ga3—C84—C85—C86171.4 (5)
Cl6—Ga3—C84—C8996.7 (6)C89—C84—C85—C96176.1 (7)
C125—Ga4—N4—C16182.2 (6)Ga3—C84—C85—C9610.1 (10)
N4—Ga4—C125—C126150.2 (5)C84—C85—C86—C870.9 (11)
C125—C126—C137—C14296.4 (8)C96—C85—C86—C87179.6 (7)
C125—C130—C131—C13278.2 (9)C85—C86—C87—C882.9 (12)
Cl7—Ga4—C125—C12695.6 (5)C86—C87—C88—C891.5 (12)
Cl8—Ga4—C125—C12630.4 (6)C87—C88—C89—C841.8 (11)
Cl1—Ga1—N1—C4124.7 (6)C87—C88—C89—C90171.1 (7)
Cl3—Ga2—N2—C8036.5 (6)C85—C84—C89—C883.8 (10)
Cl5—Ga3—N3—C12324.6 (5)Ga3—C84—C89—C88170.1 (5)
Cl8—Ga4—N4—C16527.9 (6)C85—C84—C89—C90168.6 (7)
C1—Ga1—N1—C41106.7 (6)Ga3—C84—C89—C9017.5 (10)
Cl2—Ga1—N1—C41133.3 (6)C88—C89—C90—C9181.5 (8)
Cl1—Ga1—N1—C37151.4 (6)C84—C89—C90—C9191.1 (9)
Cl2—Ga1—N1—C3742.8 (6)C88—C89—C90—C9593.2 (9)
N1—Ga1—C1—C636.6 (7)C95—C90—C91—C922.6 (11)
Cl1—Ga1—C1—C6156.6 (5)C89—C90—C91—C92177.4 (7)
Cl2—Ga1—C1—C676.2 (6)C95—C90—C91—C111174.9 (7)
C6—C1—C2—C31.1 (10)C89—C90—C91—C1110.0 (10)
Ga1—C1—C2—C3173.0 (5)C90—C91—C92—C932.8 (11)
C6—C1—C2—C13171.3 (6)C111—C91—C92—C93174.8 (7)
Ga1—C1—C2—C1314.6 (9)C91—C92—C93—C940.9 (11)
C1—C2—C3—C40.2 (11)C91—C92—C93—C108174.7 (7)
C13—C2—C3—C4173.0 (7)C92—C93—C94—C951.2 (12)
C2—C3—C4—C51.9 (11)C108—C93—C94—C95176.7 (7)
C3—C4—C5—C62.4 (11)C93—C94—C95—C901.3 (12)
C2—C1—C6—C50.6 (10)C93—C94—C95—C105179.8 (7)
Ga1—C1—C6—C5173.3 (5)C91—C90—C95—C940.6 (10)
C2—C1—C6—C7175.9 (6)C89—C90—C95—C94175.3 (7)
Ga1—C1—C6—C710.2 (10)C91—C90—C95—C105177.8 (7)
C4—C5—C6—C11.1 (11)C89—C90—C95—C1053.2 (11)
C4—C5—C6—C7178.0 (7)C86—C85—C96—C10177.0 (9)
C1—C6—C7—C12103.7 (8)C84—C85—C96—C101104.3 (8)
C5—C6—C7—C1279.6 (8)C86—C85—C96—C9794.7 (8)
C5—C6—C7—C893.0 (8)C101—C96—C97—C981.7 (10)
C12—C7—C8—C91.7 (10)C85—C96—C97—C98170.0 (6)
C6—C7—C8—C9170.9 (6)C101—C96—C97—C114178.8 (6)
C12—C7—C8—C34178.0 (7)C85—C96—C97—C1147.1 (10)
C6—C7—C8—C345.4 (10)C96—C97—C98—C990.1 (10)
C7—C8—C9—C100.6 (11)C114—C97—C98—C99177.2 (6)
C34—C8—C9—C10177.0 (7)C97—C98—C99—C1002.1 (10)
C8—C9—C10—C110.7 (11)C97—C98—C99—C117178.0 (6)
C8—C9—C10—C31175.3 (7)C98—C99—C100—C1012.8 (10)
C9—C10—C11—C120.8 (11)C117—C99—C100—C101177.3 (6)
C31—C10—C11—C12175.0 (7)C99—C100—C101—C961.2 (10)
C8—C7—C12—C111.6 (10)C99—C100—C101—C102176.4 (6)
C6—C7—C12—C11170.9 (6)C97—C96—C101—C1001.1 (10)
C8—C7—C12—C28178.1 (6)C85—C96—C101—C100170.5 (6)
C6—C7—C12—C285.6 (10)C97—C96—C101—C102178.6 (6)
C10—C11—C12—C70.3 (11)C85—C96—C101—C1027.0 (10)
C10—C11—C12—C28176.9 (7)C100—C101—C102—C10448.7 (9)
C3—C2—C13—C1880.3 (8)C96—C101—C102—C104133.8 (7)
C1—C2—C13—C1892.2 (9)C100—C101—C102—C10375.6 (8)
C3—C2—C13—C1497.7 (8)C96—C101—C102—C103101.9 (8)
C18—C13—C14—C152.6 (10)C94—C95—C105—C10773.5 (9)
C2—C13—C14—C15179.4 (6)C90—C95—C105—C107104.9 (9)
C18—C13—C14—C25174.7 (6)C94—C95—C105—C10649.4 (10)
C2—C13—C14—C253.3 (10)C90—C95—C105—C106132.2 (8)
C13—C14—C15—C160.8 (10)C94—C93—C108—C10942.5 (11)
C25—C14—C15—C16178.1 (6)C92—C93—C108—C109142.1 (8)
C14—C15—C16—C173.3 (11)C94—C93—C108—C11081.3 (10)
C14—C15—C16—C22174.1 (7)C92—C93—C108—C11094.1 (9)
C15—C16—C17—C182.6 (11)C92—C91—C111—C11367.9 (9)
C22—C16—C17—C18174.7 (7)C90—C91—C111—C113109.6 (8)
C16—C17—C18—C130.7 (11)C92—C91—C111—C11257.4 (10)
C16—C17—C18—C19177.8 (7)C90—C91—C111—C112125.1 (8)
C14—C13—C18—C173.3 (10)C98—C97—C114—C11689.8 (8)
C2—C13—C18—C17178.6 (6)C96—C97—C114—C11687.3 (9)
C14—C13—C18—C19175.2 (6)C98—C97—C114—C11534.2 (9)
C2—C13—C18—C192.9 (10)C96—C97—C114—C115148.7 (7)
C17—C18—C19—C2156.9 (10)C98—C99—C117—C12486.8 (9)
C13—C18—C19—C21124.7 (7)C100—C99—C117—C12493.0 (8)
C17—C18—C19—C2066.3 (9)C98—C99—C117—C118149.4 (7)
C13—C18—C19—C20112.2 (8)C100—C99—C117—C11830.7 (10)
C17—C16—C22—C2426.7 (11)C123—N3—C119—C1201.7 (11)
C15—C16—C22—C24156.1 (7)Ga3—N3—C119—C120174.0 (6)
C17—C16—C22—C2396.0 (9)N3—C119—C120—C1211.8 (12)
C15—C16—C22—C2381.3 (9)C119—C120—C121—C1220.8 (12)
C15—C14—C25—C2639.1 (10)C120—C121—C122—C1230.2 (13)
C13—C14—C25—C26143.6 (7)C119—N3—C123—C1220.7 (11)
C15—C14—C25—C2784.6 (8)Ga3—N3—C123—C122173.1 (6)
C13—C14—C25—C2792.7 (8)C121—C122—C123—N30.2 (13)
C7—C12—C28—C30102.5 (8)C125—Ga4—N4—C165103.8 (6)
C11—C12—C28—C3074.0 (8)Cl7—Ga4—N4—C165136.3 (5)
C7—C12—C28—C29133.3 (7)Cl8—Ga4—N4—C161146.1 (5)
C11—C12—C28—C2950.1 (9)Cl7—Ga4—N4—C16137.7 (6)
C11—C10—C31—C3320.1 (10)N4—Ga4—C125—C13043.5 (6)
C9—C10—C31—C33164.1 (7)Cl8—Ga4—C125—C130163.3 (5)
C11—C10—C31—C32104.0 (9)Cl7—Ga4—C125—C13070.7 (6)
C9—C10—C31—C3271.8 (9)C130—C125—C126—C1270.5 (10)
C9—C8—C34—C3635.3 (10)Ga4—C125—C126—C127166.7 (5)
C7—C8—C34—C36148.5 (7)C130—C125—C126—C137171.6 (7)
C9—C8—C34—C3588.5 (8)Ga4—C125—C126—C13722.1 (9)
C7—C8—C34—C3587.8 (9)C125—C126—C127—C1281.3 (11)
C41—N1—C37—C380.5 (12)C137—C126—C127—C128172.8 (7)
Ga1—N1—C37—C38176.7 (7)C126—C127—C128—C1293.3 (12)
N1—C37—C38—C390.5 (14)C127—C128—C129—C1304.4 (12)
C37—C38—C39—C400.4 (14)C126—C125—C130—C1291.5 (10)
C38—C39—C40—C411.3 (13)Ga4—C125—C130—C129167.9 (5)
C37—N1—C41—C400.5 (11)C126—C125—C130—C131173.5 (7)
Ga1—N1—C41—C40175.7 (6)Ga4—C125—C130—C13120.1 (10)
C39—C40—C41—N11.4 (12)C128—C129—C130—C1253.5 (11)
Cl4—Ga2—N2—C80145.3 (6)C128—C129—C130—C131176.5 (7)
C43—Ga2—N2—C76105.7 (6)C129—C130—C131—C13294.2 (8)
Cl4—Ga2—N2—C7625.3 (5)C125—C130—C131—C136111.5 (8)
Cl3—Ga2—N2—C76134.1 (5)C129—C130—C131—C13676.1 (8)
N2—Ga2—C43—C4841.9 (7)C136—C131—C132—C1332.2 (10)
Cl4—Ga2—C43—C48161.3 (5)C130—C131—C132—C133168.1 (6)
Cl3—Ga2—C43—C4871.3 (6)C136—C131—C132—C152179.9 (6)
C48—C43—C44—C450.3 (10)C130—C131—C132—C1529.8 (10)
Ga2—C43—C44—C45171.5 (5)C131—C132—C133—C1340.4 (10)
C48—C43—C44—C55172.4 (7)C152—C132—C133—C134178.2 (6)
Ga2—C43—C44—C5516.4 (9)C132—C133—C134—C1352.9 (10)
C43—C44—C45—C460.5 (11)C132—C133—C134—C155178.3 (6)
C55—C44—C45—C46172.9 (7)C133—C134—C135—C1364.4 (10)
C44—C45—C46—C472.6 (12)C155—C134—C135—C136176.9 (6)
C45—C46—C47—C484.6 (11)C134—C135—C136—C1312.5 (10)
C44—C43—C48—C472.2 (10)C134—C135—C136—C158177.0 (6)
Ga2—C43—C48—C47173.3 (5)C132—C131—C136—C1350.9 (10)
C44—C43—C48—C49176.7 (7)C130—C131—C136—C135169.5 (6)
Ga2—C43—C48—C4912.2 (10)C132—C131—C136—C158179.6 (6)
C46—C47—C48—C434.4 (11)C130—C131—C136—C15810.1 (10)
C46—C47—C48—C49179.5 (7)C127—C126—C137—C14292.2 (8)
C43—C48—C49—C54106.1 (8)C127—C126—C137—C13887.0 (8)
C47—C48—C49—C5479.2 (8)C125—C126—C137—C13884.3 (9)
C47—C48—C49—C5093.5 (8)C142—C137—C138—C1395.1 (10)
C54—C49—C50—C511.6 (10)C126—C137—C138—C139175.6 (6)
C48—C49—C50—C51170.9 (6)C142—C137—C138—C149172.2 (6)
C54—C49—C50—C70178.6 (6)C126—C137—C138—C1497.0 (10)
C48—C49—C50—C706.0 (10)C137—C138—C139—C1402.2 (11)
C49—C50—C51—C520.0 (10)C149—C138—C139—C140175.1 (7)
C70—C50—C51—C52177.0 (6)C138—C139—C140—C1412.8 (11)
C50—C51—C52—C532.7 (11)C138—C139—C140—C146175.4 (7)
C50—C51—C52—C67178.7 (6)C139—C140—C141—C1425.0 (11)
C51—C52—C53—C543.9 (11)C146—C140—C141—C142173.1 (7)
C67—C52—C53—C54177.6 (6)C138—C137—C142—C1413.0 (10)
C50—C49—C54—C530.4 (10)C126—C137—C142—C141177.8 (6)
C48—C49—C54—C53172.1 (6)C138—C137—C142—C143174.8 (6)
C50—C49—C54—C64177.0 (6)C126—C137—C142—C1434.5 (10)
C48—C49—C54—C644.4 (10)C140—C141—C142—C1372.1 (11)
C52—C53—C54—C492.4 (10)C140—C141—C142—C143179.9 (7)
C52—C53—C54—C64174.3 (6)C137—C142—C143—C144138.3 (7)
C45—C44—C55—C5681.4 (8)C141—C142—C143—C14444.0 (10)
C43—C44—C55—C5690.8 (9)C137—C142—C143—C14597.2 (8)
C45—C44—C55—C6097.1 (8)C141—C142—C143—C14580.5 (8)
C60—C55—C56—C573.2 (10)C141—C140—C146—C14861.5 (10)
C44—C55—C56—C57178.3 (6)C139—C140—C146—C148120.4 (8)
C60—C55—C56—C73176.0 (6)C141—C140—C146—C14762.7 (10)
C44—C55—C56—C732.5 (10)C139—C140—C146—C147115.3 (8)
C55—C56—C57—C582.5 (11)C139—C138—C149—C15055.7 (10)
C73—C56—C57—C58176.7 (6)C137—C138—C149—C150127.0 (8)
C56—C57—C58—C590.1 (11)C139—C138—C149—C15167.3 (9)
C56—C57—C58—C81176.1 (7)C137—C138—C149—C151110.0 (8)
C57—C58—C59—C601.9 (11)C133—C132—C152—C15332.7 (9)
C81—C58—C59—C60174.4 (7)C131—C132—C152—C153149.5 (7)
C58—C59—C60—C551.1 (11)C133—C132—C152—C15490.9 (8)
C58—C59—C60—C61179.5 (7)C131—C132—C152—C15487.0 (8)
C56—C55—C60—C591.5 (10)C135—C134—C155—C15634.1 (10)
C44—C55—C60—C59180.0 (7)C133—C134—C155—C156147.2 (7)
C56—C55—C60—C61176.9 (6)C135—C134—C155—C15789.9 (9)
C44—C55—C60—C611.6 (10)C133—C134—C155—C15788.8 (9)
C59—C60—C61—C6242.4 (10)C135—C136—C158—C16048.6 (9)
C55—C60—C61—C62139.3 (7)C131—C136—C158—C160131.8 (7)
C59—C60—C61—C6380.3 (9)C135—C136—C158—C15974.1 (8)
C55—C60—C61—C6398.0 (8)C131—C136—C158—C159105.5 (8)
C49—C54—C64—C66102.7 (8)C165—N4—C161—C1620.6 (11)
C53—C54—C64—C6673.8 (8)Ga4—N4—C161—C162174.8 (6)
C49—C54—C64—C65134.9 (7)N4—C161—C162—C1630.2 (12)
C53—C54—C64—C6548.6 (9)C161—C162—C163—C1640.2 (12)
C51—C52—C67—C69158.5 (7)C162—C163—C164—C1650.2 (12)
C53—C52—C67—C6922.9 (10)C161—N4—C165—C1640.6 (11)
C51—C52—C67—C6877.1 (9)Ga4—N4—C165—C164174.8 (6)
C53—C52—C67—C68101.4 (8)C163—C164—C165—N40.3 (12)
C51—C50—C70—C7132.0 (9)C205—C200—C201—C2021.6 (15)
C49—C50—C70—C71151.0 (7)C200—C201—C202—C2031.2 (16)
C51—C50—C70—C7291.6 (8)C201—C202—C203—C2040.2 (16)
C49—C50—C70—C7285.3 (9)C202—C203—C204—C2050.3 (16)
C57—C56—C73—C7565.7 (8)C203—C204—C205—C2000.1 (16)
C55—C56—C73—C75113.5 (8)C201—C200—C205—C2041.1 (15)
C57—C56—C73—C7460.0 (9)C212—C207—C208—C2092.0 (15)
C55—C56—C73—C74120.7 (8)C207—C208—C209—C2102.7 (15)
C80—N2—C76—C770.1 (11)C208—C207—C212—C2110.9 (15)
Ga2—N2—C76—C77171.1 (6)C207—C212—C211—C2100.6 (15)
N2—C76—C77—C780.2 (13)C212—C211—C210—C2091.4 (15)
C76—C77—C78—C790.2 (13)C208—C209—C210—C2112.4 (15)

Experimental details

Crystal data
Chemical formula[GaCl2(C36H49)(C5H5N)]·0.5C6H6
Mr740.52
Crystal system, space groupMonoclinic, P21/c
Temperature (K)90
a, b, c (Å)24.334 (2), 20.954 (2), 32.936 (3)
β (°) 104.706 (2)
V3)16244 (3)
Z16
Radiation typeMo Kα
µ (mm1)0.84
Crystal size (mm)0.52 × 0.25 × 0.07
Data collection
DiffractometerBruker SMART 1000
diffractometer
Absorption correctionEmpirical (using intensity measurements)
(SADABS; Sheldrick, 1998a)
Tmin, Tmax0.670, 0.944
No. of measured, independent and
observed [I > 2σ(I)'] reflections
163360, 28585, 13485
Rint0.137
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.078, 0.228, 1.13
No. of reflections28585
No. of parameters1777
No. of restraints36
H-atom treatmentH-atom parameters constrained
w = 1/[σ2(Fo2) + (0.0626P)2 + 88.0236P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.02, 1.38

Computer programs: SMART (Bruker, 1997), SMART, SAINT-Plus (Bruker, 1998), SHELXTL (Sheldrick, 1998), SHELXTL.

Selected geometric parameters (Å, º) top
Ga1—Cl12.187 (2)Ga3—Cl52.179 (2)
Ga1—Cl22.212 (2)Ga3—Cl62.204 (2)
Ga1—N12.040 (7)Ga3—N32.032 (6)
Ga1—C11.980 (7)Ga3—C841.979 (7)
Ga2—Cl32.205 (2)Ga4—Cl72.209 (2)
Ga2—Cl42.184 (2)Ga4—Cl82.183 (2)
Ga2—N22.034 (6)Ga4—N42.028 (6)
Ga2—C431.983 (7)Ga4—C1251.981 (6)
C1—Ga1—N1120.1 (3)C84—Ga3—N3120.6 (3)
C1—Ga1—Cl1120.7 (2)C84—Ga3—Cl5119.7 (2)
N1—Ga1—Cl196.65 (19)N3—Ga3—Cl597.36 (18)
C1—Ga1—Cl2111.3 (2)C84—Ga3—Cl6110.9 (2)
N1—Ga1—Cl297.5 (2)N3—Ga3—Cl697.13 (18)
Cl1—Ga1—Cl2107.40 (8)Cl5—Ga3—Cl6108.08 (9)
C43—Ga2—N2119.9 (3)C125—Ga4—N4119.7 (3)
C43—Ga2—Cl4120.6 (2)C125—Ga4—Cl8121.2 (2)
N2—Ga2—Cl496.44 (19)N4—Ga4—Cl896.52 (18)
C43—Ga2—Cl3111.4 (2)C125—Ga4—Cl7110.4 (2)
N2—Ga2—Cl397.84 (18)N4—Ga4—Cl799.28 (19)
Cl4—Ga2—Cl3107.56 (8)Cl8—Ga4—Cl7106.90 (8)
C1—Ga1—N1—C3777.2 (6)C84—Ga3—N3—C11981.3 (6)
N1—Ga1—C1—C2149.6 (5)N3—Ga3—C84—C89150.9 (5)
C1—C2—C13—C1489.7 (8)C84—C85—C96—C9783.9 (9)
C1—C6—C7—C883.8 (9)C84—C89—C90—C9594.2 (9)
Cl1—Ga1—C1—C229.6 (6)Cl5—Ga3—C84—C8930.2 (6)
Cl2—Ga1—C1—C297.6 (5)Cl6—Ga3—C84—C8996.7 (6)
C43—Ga2—N2—C8083.7 (6)C125—Ga4—N4—C16182.2 (6)
N2—Ga2—C43—C44147.1 (5)N4—Ga4—C125—C126150.2 (5)
C43—C48—C49—C5081.2 (9)C125—C126—C137—C14296.4 (8)
C43—C44—C55—C6090.7 (8)C125—C130—C131—C13278.2 (9)
Cl4—Ga2—C43—C4427.7 (6)Cl7—Ga4—C125—C12695.6 (5)
Cl3—Ga2—C43—C4499.7 (5)Cl8—Ga4—C125—C12630.4 (6)
Results of the pairwise superposition of independent adduct molecules performed by matching the terphenyl core aromatic unit (isopropyl groups omitted from fit) and the GaCl2.pyridine fragment using the OFIT procedure (Sheldrick, 1998b) top
First moleculeaSecond moleculeaInvertedbWeighted r.m.s.fit value (Å)
Ga2Ga1y0.1004
Ga3Ga1y0.1034
Ga4Ga1y0.1254
Ga3Ga2n0.1443
Ga4Ga2n0.1284
Ga4Ga3n0.1311
Notes: (a) Molecules are identified by their Ga atoms. (b) Flag "y" in this column means the atomic coordinates of the second molecule from the reference list were inverted before fitting.
 

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