Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801001787/ya6002sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801001787/ya6002Isup2.hkl |
CCDC reference: 159715
Key indicators
- Single-crystal X-ray study
- T = 90 K
- Mean (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
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
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).
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.
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.
[GaCl2(C36H49)(C5H5N)]·0.5C6H6 | F(000) = 6288 |
Mr = 740.52 | Dx = 1.211 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 24.334 (2) Å | Cell parameters from 6390 reflections |
b = 20.954 (2) Å | θ = 2.4–30.9° |
c = 32.936 (3) Å | µ = 0.84 mm−1 |
β = 104.706 (2)° | T = 90 K |
V = 16244 (3) Å3 | Needle, pale yellow |
Z = 16 | 0.52 × 0.25 × 0.07 mm |
Bruker SMART 1000 diffractometer | 28585 independent reflections |
Radiation source: normal-focus sealed tube | 13485 reflections with I > 2σ(I)' |
Graphite monochromator | Rint = 0.137 |
ω scans | θmax = 25.0°, θmin = 0.9° |
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1998a) | h = −28→27 |
Tmin = 0.670, Tmax = 0.944 | k = 0→24 |
163360 measured reflections | l = 0→39 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full with fixed elements per cycle | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.078 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.228 | H-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 parameters | Δρmax = 1.02 e Å−3 |
36 restraints | Δρmin = −1.38 e Å−3 |
[GaCl2(C36H49)(C5H5N)]·0.5C6H6 | V = 16244 (3) Å3 |
Mr = 740.52 | Z = 16 |
Monoclinic, P21/c | Mo Kα radiation |
a = 24.334 (2) Å | µ = 0.84 mm−1 |
b = 20.954 (2) Å | T = 90 K |
c = 32.936 (3) Å | 0.52 × 0.25 × 0.07 mm |
β = 104.706 (2)° |
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 = 0.944 | Rint = 0.137 |
163360 measured reflections |
R[F2 > 2σ(F2)] = 0.078 | 36 restraints |
wR(F2) = 0.228 | H-atom parameters constrained |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0626P)2 + 88.0236P] where P = (Fo2 + 2Fc2)/3 |
28585 reflections | Δρmax = 1.02 e Å−3 |
1777 parameters | Δρmin = −1.38 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Ga1 | 0.17152 (3) | 0.72365 (4) | 0.90537 (2) | 0.01305 (19) | |
Cl1 | 0.26354 (8) | 0.73792 (10) | 0.92180 (6) | 0.0212 (4) | |
Cl2 | 0.13179 (9) | 0.81774 (9) | 0.90889 (6) | 0.0217 (5) | |
N1 | 0.1665 (3) | 0.6901 (3) | 0.96245 (19) | 0.0214 (16) | |
C1 | 0.1330 (3) | 0.6775 (3) | 0.8535 (2) | 0.0112 (16) | |
C2 | 0.1568 (3) | 0.6799 (3) | 0.8178 (2) | 0.0134 (16) | |
C3 | 0.1263 (3) | 0.6531 (3) | 0.7793 (2) | 0.0145 (17) | |
H3A | 0.1421 | 0.6545 | 0.7557 | 0.017* | |
C4 | 0.0737 (3) | 0.6248 (4) | 0.7755 (2) | 0.0190 (18) | |
H4A | 0.0530 | 0.6081 | 0.7492 | 0.023* | |
C5 | 0.0516 (3) | 0.6212 (3) | 0.8101 (2) | 0.0143 (17) | |
H5A | 0.0163 | 0.6004 | 0.8079 | 0.017* | |
C6 | 0.0809 (3) | 0.6478 (3) | 0.8488 (2) | 0.0094 (15) | |
C7 | 0.0523 (3) | 0.6379 (3) | 0.8841 (2) | 0.0138 (17) | |
C8 | 0.0679 (3) | 0.5846 (4) | 0.9107 (2) | 0.0154 (17) | |
C9 | 0.0360 (3) | 0.5708 (4) | 0.9390 (2) | 0.0172 (18) | |
H9A | 0.0461 | 0.5348 | 0.9568 | 0.021* | |
C10 | −0.0106 (3) | 0.6081 (4) | 0.9423 (2) | 0.0182 (18) | |
C11 | −0.0243 (3) | 0.6605 (4) | 0.9167 (2) | 0.0174 (17) | |
H11A | −0.0554 | 0.6866 | 0.9188 | 0.021* | |
C12 | 0.0068 (3) | 0.6765 (3) | 0.8872 (2) | 0.0127 (16) | |
C13 | 0.2154 (3) | 0.7023 (3) | 0.8209 (2) | 0.0097 (15) | |
C14 | 0.2272 (3) | 0.7677 (4) | 0.8153 (2) | 0.0158 (17) | |
C15 | 0.2831 (3) | 0.7859 (3) | 0.8191 (2) | 0.0143 (17) | |
H15A | 0.2911 | 0.8295 | 0.8150 | 0.017* | |
C16 | 0.3279 (3) | 0.7426 (4) | 0.8285 (2) | 0.0157 (16) | |
C17 | 0.3148 (3) | 0.6788 (4) | 0.8321 (2) | 0.0176 (18) | |
H17A | 0.3448 | 0.6485 | 0.8374 | 0.021* | |
C18 | 0.2599 (3) | 0.6572 (4) | 0.8283 (2) | 0.0142 (17) | |
C19 | 0.2479 (3) | 0.5867 (4) | 0.8310 (2) | 0.0163 (17) | |
H19A | 0.2066 | 0.5815 | 0.8297 | 0.020* | |
C20 | 0.2602 (4) | 0.5511 (4) | 0.7930 (2) | 0.026 (2) | |
H20A | 0.2362 | 0.5686 | 0.7669 | 0.039* | |
H20B | 0.2519 | 0.5056 | 0.7948 | 0.039* | |
H20C | 0.3003 | 0.5566 | 0.7932 | 0.039* | |
C21 | 0.2824 (4) | 0.5574 (4) | 0.8723 (2) | 0.0232 (19) | |
H21A | 0.2741 | 0.5803 | 0.8960 | 0.035* | |
H21B | 0.3230 | 0.5608 | 0.8738 | 0.035* | |
H21C | 0.2721 | 0.5123 | 0.8735 | 0.035* | |
C22 | 0.3879 (3) | 0.7674 (4) | 0.8361 (2) | 0.0220 (18) | |
H22A | 0.3875 | 0.8040 | 0.8165 | 0.026* | |
C23 | 0.4091 (4) | 0.7924 (4) | 0.8810 (3) | 0.029 (2) | |
H23A | 0.3849 | 0.8278 | 0.8854 | 0.044* | |
H23B | 0.4483 | 0.8073 | 0.8855 | 0.044* | |
H23C | 0.4076 | 0.7580 | 0.9008 | 0.044* | |
C24 | 0.4299 (4) | 0.7180 (5) | 0.8282 (3) | 0.038 (2) | |
H24A | 0.4152 | 0.6991 | 0.8003 | 0.057* | |
H24B | 0.4349 | 0.6844 | 0.8496 | 0.057* | |
H24C | 0.4665 | 0.7385 | 0.8297 | 0.057* | |
C25 | 0.1792 (3) | 0.8157 (3) | 0.8037 (2) | 0.0167 (17) | |
H25A | 0.1464 | 0.7986 | 0.8135 | 0.020* | |
C26 | 0.1952 (4) | 0.8806 (4) | 0.8246 (3) | 0.026 (2) | |
H26A | 0.2097 | 0.8748 | 0.8550 | 0.039* | |
H26B | 0.1615 | 0.9082 | 0.8190 | 0.039* | |
H26C | 0.2246 | 0.9005 | 0.8133 | 0.039* | |
C27 | 0.1600 (4) | 0.8229 (4) | 0.7558 (2) | 0.028 (2) | |
H27A | 0.1496 | 0.7810 | 0.7430 | 0.042* | |
H27B | 0.1910 | 0.8411 | 0.7455 | 0.042* | |
H27C | 0.1269 | 0.8514 | 0.7484 | 0.042* | |
C28 | −0.0125 (3) | 0.7337 (4) | 0.8579 (2) | 0.0159 (17) | |
H28A | 0.0184 | 0.7430 | 0.8438 | 0.019* | |
C29 | −0.0223 (4) | 0.7942 (4) | 0.8810 (2) | 0.026 (2) | |
H29A | −0.0322 | 0.8295 | 0.8609 | 0.039* | |
H29B | 0.0124 | 0.8049 | 0.9025 | 0.039* | |
H29C | −0.0535 | 0.7871 | 0.8944 | 0.039* | |
C30 | −0.0657 (3) | 0.7176 (4) | 0.8239 (2) | 0.0230 (19) | |
H30A | −0.0601 | 0.6771 | 0.8106 | 0.035* | |
H30B | −0.0732 | 0.7515 | 0.8028 | 0.035* | |
H30C | −0.0980 | 0.7137 | 0.8364 | 0.035* | |
C31 | −0.0465 (3) | 0.5868 (4) | 0.9719 (2) | 0.0214 (19) | |
H31A | −0.0199 | 0.5733 | 0.9990 | 0.026* | |
C32 | −0.0818 (4) | 0.5282 (4) | 0.9531 (2) | 0.030 (2) | |
H32A | −0.0570 | 0.4966 | 0.9448 | 0.045* | |
H32B | −0.1115 | 0.5412 | 0.9284 | 0.045* | |
H32C | −0.0993 | 0.5095 | 0.9740 | 0.045* | |
C33 | −0.0847 (4) | 0.6387 (5) | 0.9820 (3) | 0.037 (2) | |
H33A | −0.0633 | 0.6787 | 0.9881 | 0.055* | |
H33B | −0.0981 | 0.6260 | 1.0064 | 0.055* | |
H33C | −0.1174 | 0.6449 | 0.9578 | 0.055* | |
C34 | 0.1158 (3) | 0.5404 (4) | 0.9074 (2) | 0.0189 (18) | |
H34A | 0.1436 | 0.5663 | 0.8966 | 0.023* | |
C35 | 0.0936 (4) | 0.4871 (4) | 0.8752 (3) | 0.031 (2) | |
H35A | 0.1255 | 0.4607 | 0.8721 | 0.047* | |
H35B | 0.0748 | 0.5062 | 0.8481 | 0.047* | |
H35C | 0.0664 | 0.4606 | 0.8850 | 0.047* | |
C36 | 0.1482 (3) | 0.5102 (4) | 0.9487 (2) | 0.0221 (19) | |
H36A | 0.1575 | 0.5431 | 0.9705 | 0.033* | |
H36B | 0.1833 | 0.4908 | 0.9451 | 0.033* | |
H36C | 0.1245 | 0.4774 | 0.9570 | 0.033* | |
C37 | 0.1194 (4) | 0.6985 (4) | 0.9760 (2) | 0.0233 (19) | |
H37A | 0.0874 | 0.7186 | 0.9579 | 0.028* | |
C38 | 0.1158 (4) | 0.6791 (5) | 1.0154 (3) | 0.042 (3) | |
H38A | 0.0817 | 0.6854 | 1.0240 | 0.051* | |
C39 | 0.1624 (4) | 0.6504 (4) | 1.0421 (3) | 0.035 (2) | |
H39A | 0.1607 | 0.6365 | 1.0692 | 0.043* | |
C40 | 0.2115 (4) | 0.6421 (4) | 1.0289 (2) | 0.032 (2) | |
H40A | 0.2443 | 0.6233 | 1.0469 | 0.038* | |
C41 | 0.2114 (4) | 0.6621 (4) | 0.9887 (2) | 0.024 (2) | |
H41A | 0.2448 | 0.6556 | 0.9792 | 0.028* | |
Ga2 | 0.32667 (4) | 0.53078 (4) | 0.59037 (2) | 0.0133 (2) | |
Cl3 | 0.36810 (8) | 0.43844 (9) | 0.58572 (6) | 0.0221 (5) | |
Cl4 | 0.23515 (8) | 0.51398 (9) | 0.57570 (6) | 0.0205 (4) | |
N2 | 0.3283 (3) | 0.5659 (3) | 0.53311 (17) | 0.0140 (14) | |
C43 | 0.3657 (3) | 0.5774 (4) | 0.6420 (2) | 0.0125 (16) | |
C44 | 0.3430 (3) | 0.5758 (3) | 0.6779 (2) | 0.0121 (16) | |
C45 | 0.3740 (3) | 0.6012 (4) | 0.7156 (2) | 0.0164 (17) | |
H45A | 0.3583 | 0.6001 | 0.7392 | 0.020* | |
C46 | 0.4268 (3) | 0.6277 (4) | 0.7198 (2) | 0.0161 (17) | |
H46A | 0.4480 | 0.6433 | 0.7462 | 0.019* | |
C47 | 0.4485 (3) | 0.6315 (3) | 0.6850 (2) | 0.0151 (17) | |
H47A | 0.4836 | 0.6526 | 0.6872 | 0.018* | |
C48 | 0.4191 (3) | 0.6044 (3) | 0.6461 (2) | 0.0094 (15) | |
C49 | 0.4478 (3) | 0.6129 (3) | 0.6108 (2) | 0.0116 (16) | |
C50 | 0.4330 (3) | 0.6653 (3) | 0.5833 (2) | 0.0138 (17) | |
C51 | 0.4659 (3) | 0.6774 (4) | 0.5546 (2) | 0.0169 (18) | |
H51A | 0.4565 | 0.7124 | 0.5359 | 0.020* | |
C52 | 0.5117 (3) | 0.6388 (4) | 0.5533 (2) | 0.0169 (18) | |
C53 | 0.5235 (3) | 0.5860 (4) | 0.5798 (2) | 0.0167 (17) | |
H53A | 0.5534 | 0.5581 | 0.5777 | 0.020* | |
C54 | 0.4928 (3) | 0.5730 (4) | 0.6091 (2) | 0.0151 (17) | |
C55 | 0.2835 (3) | 0.5551 (3) | 0.6752 (2) | 0.0111 (16) | |
C56 | 0.2398 (3) | 0.5999 (3) | 0.6678 (2) | 0.0128 (16) | |
C57 | 0.1844 (3) | 0.5808 (3) | 0.6642 (2) | 0.0132 (16) | |
H57A | 0.1550 | 0.6119 | 0.6580 | 0.016* | |
C58 | 0.1705 (3) | 0.5177 (4) | 0.6693 (2) | 0.0179 (18) | |
C59 | 0.2142 (3) | 0.4743 (4) | 0.6783 (2) | 0.0176 (18) | |
H59A | 0.2055 | 0.4311 | 0.6828 | 0.021* | |
C60 | 0.2701 (3) | 0.4898 (4) | 0.6812 (2) | 0.0142 (17) | |
C61 | 0.3170 (3) | 0.4399 (4) | 0.6916 (2) | 0.0193 (18) | |
H61A | 0.3509 | 0.4571 | 0.6833 | 0.023* | |
C62 | 0.3000 (4) | 0.3774 (4) | 0.6685 (3) | 0.029 (2) | |
H62A | 0.2944 | 0.3842 | 0.6383 | 0.043* | |
H62B | 0.2646 | 0.3619 | 0.6741 | 0.043* | |
H62C | 0.3301 | 0.3457 | 0.6783 | 0.043* | |
C63 | 0.3338 (4) | 0.4285 (4) | 0.7393 (2) | 0.026 (2) | |
H63A | 0.3471 | 0.4686 | 0.7538 | 0.039* | |
H63B | 0.3643 | 0.3967 | 0.7463 | 0.039* | |
H63C | 0.3008 | 0.4129 | 0.7483 | 0.039* | |
C64 | 0.5113 (3) | 0.5183 (3) | 0.6397 (2) | 0.0153 (17) | |
H64A | 0.4802 | 0.5101 | 0.6540 | 0.018* | |
C65 | 0.5224 (4) | 0.4558 (4) | 0.6184 (2) | 0.0239 (19) | |
H65A | 0.4884 | 0.4442 | 0.5965 | 0.036* | |
H65B | 0.5314 | 0.4217 | 0.6394 | 0.036* | |
H65C | 0.5544 | 0.4619 | 0.6058 | 0.036* | |
C66 | 0.5651 (3) | 0.5357 (4) | 0.6736 (2) | 0.0185 (18) | |
H66A | 0.5581 | 0.5743 | 0.6884 | 0.028* | |
H66B | 0.5964 | 0.5436 | 0.6604 | 0.028* | |
H66C | 0.5753 | 0.5005 | 0.6936 | 0.028* | |
C67 | 0.5468 (3) | 0.6552 (4) | 0.5220 (2) | 0.0204 (18) | |
H67A | 0.5509 | 0.7027 | 0.5217 | 0.024* | |
C68 | 0.5156 (4) | 0.6344 (5) | 0.4775 (2) | 0.035 (2) | |
H68A | 0.5376 | 0.6475 | 0.4578 | 0.053* | |
H68B | 0.4781 | 0.6546 | 0.4697 | 0.053* | |
H68C | 0.5113 | 0.5879 | 0.4767 | 0.053* | |
C69 | 0.6062 (4) | 0.6269 (4) | 0.5341 (2) | 0.030 (2) | |
H69A | 0.6255 | 0.6401 | 0.5627 | 0.044* | |
H69B | 0.6278 | 0.6420 | 0.5145 | 0.044* | |
H69C | 0.6036 | 0.5802 | 0.5328 | 0.044* | |
C70 | 0.3846 (3) | 0.7104 (4) | 0.5854 (2) | 0.0175 (17) | |
H70A | 0.3553 | 0.6849 | 0.5947 | 0.021* | |
C71 | 0.3555 (3) | 0.7411 (4) | 0.5432 (2) | 0.0245 (19) | |
H71A | 0.3200 | 0.7615 | 0.5453 | 0.037* | |
H71B | 0.3470 | 0.7082 | 0.5214 | 0.037* | |
H71C | 0.3807 | 0.7733 | 0.5360 | 0.037* | |
C72 | 0.4053 (4) | 0.7631 (4) | 0.6181 (2) | 0.029 (2) | |
H72A | 0.3735 | 0.7915 | 0.6187 | 0.044* | |
H72B | 0.4355 | 0.7876 | 0.6105 | 0.044* | |
H72C | 0.4199 | 0.7437 | 0.6458 | 0.044* | |
C73 | 0.2517 (3) | 0.6720 (3) | 0.6639 (2) | 0.0142 (17) | |
H73A | 0.2932 | 0.6769 | 0.6661 | 0.017* | |
C74 | 0.2196 (4) | 0.6989 (4) | 0.6213 (2) | 0.027 (2) | |
H74A | 0.2297 | 0.7439 | 0.6194 | 0.041* | |
H74B | 0.1786 | 0.6953 | 0.6183 | 0.041* | |
H74C | 0.2299 | 0.6748 | 0.5988 | 0.041* | |
C75 | 0.2388 (4) | 0.7078 (4) | 0.7003 (2) | 0.027 (2) | |
H75A | 0.2598 | 0.6884 | 0.7267 | 0.041* | |
H75B | 0.1980 | 0.7058 | 0.6982 | 0.041* | |
H75C | 0.2504 | 0.7525 | 0.6994 | 0.041* | |
C76 | 0.2805 (4) | 0.5938 (4) | 0.5083 (2) | 0.024 (2) | |
H76A | 0.2491 | 0.6018 | 0.5199 | 0.029* | |
C77 | 0.2765 (4) | 0.6107 (4) | 0.4671 (3) | 0.036 (3) | |
H77A | 0.2428 | 0.6298 | 0.4506 | 0.044* | |
C78 | 0.3215 (4) | 0.5996 (4) | 0.4504 (3) | 0.038 (3) | |
H78A | 0.3193 | 0.6111 | 0.4222 | 0.046* | |
C79 | 0.3708 (4) | 0.5713 (4) | 0.4748 (2) | 0.031 (2) | |
H79A | 0.4026 | 0.5633 | 0.4637 | 0.037* | |
C80 | 0.3718 (4) | 0.5552 (4) | 0.5160 (2) | 0.024 (2) | |
H80A | 0.4051 | 0.5356 | 0.5328 | 0.029* | |
C81 | 0.1096 (3) | 0.4947 (4) | 0.6629 (2) | 0.0212 (19) | |
H81A | 0.1090 | 0.4629 | 0.6854 | 0.025* | |
C82 | 0.0679 (3) | 0.5473 (4) | 0.6654 (3) | 0.029 (2) | |
H82A | 0.0815 | 0.5707 | 0.6918 | 0.043* | |
H82B | 0.0307 | 0.5285 | 0.6644 | 0.043* | |
H82C | 0.0645 | 0.5766 | 0.6418 | 0.043* | |
C83 | 0.0897 (4) | 0.4607 (4) | 0.6204 (3) | 0.035 (2) | |
H83A | 0.1147 | 0.4243 | 0.6195 | 0.052* | |
H83B | 0.0911 | 0.4905 | 0.5978 | 0.052* | |
H83C | 0.0507 | 0.4455 | 0.6168 | 0.052* | |
Ga3 | 0.67674 (4) | 0.52475 (4) | 0.91065 (2) | 0.0142 (2) | |
Cl5 | 0.76883 (8) | 0.51390 (10) | 0.92779 (6) | 0.0250 (5) | |
Cl6 | 0.63867 (9) | 0.42969 (9) | 0.91251 (6) | 0.0253 (5) | |
N3 | 0.6687 (3) | 0.5557 (3) | 0.96730 (17) | 0.0121 (14) | |
C84 | 0.6390 (3) | 0.5707 (3) | 0.8585 (2) | 0.0127 (16) | |
C85 | 0.5855 (3) | 0.5993 (3) | 0.8538 (2) | 0.0118 (16) | |
C86 | 0.5565 (3) | 0.6239 (4) | 0.8146 (2) | 0.0163 (17) | |
H86A | 0.5206 | 0.6437 | 0.8117 | 0.020* | |
C87 | 0.5788 (3) | 0.6198 (4) | 0.7802 (2) | 0.0191 (18) | |
H87A | 0.5579 | 0.6349 | 0.7536 | 0.023* | |
C88 | 0.6320 (3) | 0.5935 (4) | 0.7850 (2) | 0.0157 (17) | |
H88A | 0.6479 | 0.5916 | 0.7615 | 0.019* | |
C89 | 0.6633 (3) | 0.5695 (3) | 0.8238 (2) | 0.0132 (17) | |
C90 | 0.7235 (3) | 0.5513 (4) | 0.8267 (2) | 0.0144 (17) | |
C91 | 0.7647 (3) | 0.5994 (3) | 0.8340 (2) | 0.0147 (17) | |
C92 | 0.8208 (3) | 0.5844 (4) | 0.8352 (2) | 0.0182 (18) | |
H92A | 0.8487 | 0.6170 | 0.8414 | 0.022* | |
C93 | 0.8369 (3) | 0.5228 (4) | 0.8276 (2) | 0.0209 (19) | |
C94 | 0.7956 (4) | 0.4768 (4) | 0.8194 (2) | 0.024 (2) | |
H94A | 0.8061 | 0.4347 | 0.8136 | 0.029* | |
C95 | 0.7390 (3) | 0.4882 (3) | 0.8190 (2) | 0.0139 (17) | |
C96 | 0.5557 (3) | 0.6079 (4) | 0.8882 (2) | 0.0127 (16) | |
C97 | 0.5697 (3) | 0.6619 (3) | 0.9152 (2) | 0.0119 (16) | |
C98 | 0.5356 (3) | 0.6752 (3) | 0.9427 (2) | 0.0153 (17) | |
H98A | 0.5443 | 0.7110 | 0.9609 | 0.018* | |
C99 | 0.4894 (3) | 0.6371 (4) | 0.9440 (2) | 0.0158 (17) | |
C100 | 0.4783 (3) | 0.5835 (4) | 0.9181 (2) | 0.0146 (17) | |
H10A | 0.4478 | 0.5562 | 0.9198 | 0.018* | |
C101 | 0.5103 (3) | 0.5688 (3) | 0.8902 (2) | 0.0151 (17) | |
C102 | 0.4933 (3) | 0.5114 (4) | 0.8611 (2) | 0.0147 (17) | |
H10B | 0.5255 | 0.5023 | 0.8481 | 0.018* | |
C103 | 0.4412 (3) | 0.5272 (4) | 0.8253 (2) | 0.024 (2) | |
H10C | 0.4496 | 0.5640 | 0.8096 | 0.036* | |
H10D | 0.4090 | 0.5373 | 0.8370 | 0.036* | |
H10E | 0.4316 | 0.4903 | 0.8065 | 0.036* | |
C104 | 0.4825 (4) | 0.4511 (4) | 0.8835 (2) | 0.0227 (19) | |
H10F | 0.5169 | 0.4397 | 0.9050 | 0.034* | |
H10G | 0.4722 | 0.4162 | 0.8632 | 0.034* | |
H10H | 0.4513 | 0.4586 | 0.8968 | 0.034* | |
C105 | 0.6957 (4) | 0.4349 (4) | 0.8094 (2) | 0.024 (2) | |
H10I | 0.6601 | 0.4502 | 0.8163 | 0.028* | |
C106 | 0.7161 (4) | 0.3750 (4) | 0.8355 (3) | 0.029 (2) | |
H10J | 0.7241 | 0.3855 | 0.8654 | 0.044* | |
H10K | 0.7509 | 0.3590 | 0.8291 | 0.044* | |
H10L | 0.6866 | 0.3421 | 0.8287 | 0.044* | |
C107 | 0.6816 (4) | 0.4192 (4) | 0.7625 (3) | 0.034 (2) | |
H10M | 0.6665 | 0.4573 | 0.7463 | 0.051* | |
H10N | 0.6532 | 0.3850 | 0.7563 | 0.051* | |
H10O | 0.7162 | 0.4052 | 0.7550 | 0.051* | |
C108 | 0.8969 (3) | 0.5100 (4) | 0.8256 (3) | 0.026 (2) | |
H10P | 0.9212 | 0.5448 | 0.8414 | 0.031* | |
C109 | 0.9214 (4) | 0.4463 (4) | 0.8451 (3) | 0.031 (2) | |
H10Q | 0.9192 | 0.4445 | 0.8744 | 0.047* | |
H10R | 0.9611 | 0.4427 | 0.8440 | 0.047* | |
H10S | 0.8994 | 0.4110 | 0.8294 | 0.047* | |
C110 | 0.9015 (4) | 0.5131 (5) | 0.7793 (3) | 0.037 (2) | |
H11B | 0.8905 | 0.5557 | 0.7679 | 0.055* | |
H11C | 0.8763 | 0.4812 | 0.7625 | 0.055* | |
H11D | 0.9408 | 0.5045 | 0.7785 | 0.055* | |
C111 | 0.7493 (3) | 0.6698 (4) | 0.8389 (2) | 0.0195 (18) | |
H11E | 0.7085 | 0.6712 | 0.8396 | 0.023* | |
C112 | 0.7842 (4) | 0.6988 (4) | 0.8799 (3) | 0.031 (2) | |
H11F | 0.7720 | 0.7429 | 0.8822 | 0.047* | |
H11G | 0.8245 | 0.6982 | 0.8801 | 0.047* | |
H11H | 0.7785 | 0.6738 | 0.9036 | 0.047* | |
C113 | 0.7548 (4) | 0.7080 (4) | 0.8009 (3) | 0.029 (2) | |
H11I | 0.7296 | 0.6900 | 0.7755 | 0.043* | |
H11J | 0.7942 | 0.7063 | 0.7987 | 0.043* | |
H11K | 0.7441 | 0.7525 | 0.8041 | 0.043* | |
C114 | 0.6184 (3) | 0.7061 (4) | 0.9131 (2) | 0.0190 (18) | |
H11L | 0.6475 | 0.6800 | 0.9039 | 0.023* | |
C115 | 0.6478 (3) | 0.7363 (4) | 0.9557 (2) | 0.025 (2) | |
H11M | 0.6591 | 0.7026 | 0.9768 | 0.037* | |
H11N | 0.6215 | 0.7657 | 0.9642 | 0.037* | |
H11O | 0.6816 | 0.7597 | 0.9531 | 0.037* | |
C116 | 0.5987 (4) | 0.7585 (4) | 0.8806 (2) | 0.033 (2) | |
H11P | 0.6305 | 0.7872 | 0.8806 | 0.049* | |
H11Q | 0.5678 | 0.7827 | 0.8875 | 0.049* | |
H11R | 0.5851 | 0.7393 | 0.8527 | 0.049* | |
C117 | 0.4531 (3) | 0.6558 (4) | 0.9737 (2) | 0.0208 (18) | |
H11S | 0.4544 | 0.7033 | 0.9764 | 0.025* | |
C118 | 0.3906 (3) | 0.6363 (4) | 0.9578 (2) | 0.0239 (19) | |
H11T | 0.3753 | 0.6534 | 0.9294 | 0.036* | |
H11U | 0.3689 | 0.6535 | 0.9766 | 0.036* | |
H11V | 0.3877 | 0.5897 | 0.9571 | 0.036* | |
C119 | 0.6222 (3) | 0.5414 (4) | 0.9810 (2) | 0.0195 (18) | |
H11W | 0.5914 | 0.5199 | 0.9625 | 0.023* | |
C120 | 0.6179 (4) | 0.5567 (4) | 1.0205 (2) | 0.0235 (19) | |
H12A | 0.5844 | 0.5472 | 1.0290 | 0.028* | |
C121 | 0.6630 (4) | 0.5861 (4) | 1.0475 (2) | 0.030 (2) | |
H12B | 0.6610 | 0.5966 | 1.0751 | 0.036* | |
C122 | 0.7103 (4) | 0.6002 (4) | 1.0348 (3) | 0.036 (2) | |
H12C | 0.7416 | 0.6205 | 1.0536 | 0.043* | |
C123 | 0.7131 (3) | 0.5849 (4) | 0.9943 (2) | 0.0222 (19) | |
H12D | 0.7463 | 0.5950 | 0.9854 | 0.027* | |
C124 | 0.4773 (4) | 0.6281 (4) | 1.0171 (2) | 0.030 (2) | |
H12H | 0.5176 | 0.6394 | 1.0268 | 0.046* | |
H12I | 0.4733 | 0.5815 | 1.0159 | 0.046* | |
H12J | 0.4566 | 0.6454 | 1.0365 | 0.046* | |
Ga4 | 0.18355 (3) | 0.27110 (4) | 0.41440 (2) | 0.01313 (19) | |
Cl7 | 0.14634 (8) | 0.17625 (9) | 0.41972 (6) | 0.0208 (4) | |
Cl8 | 0.27560 (8) | 0.25859 (9) | 0.42971 (5) | 0.0203 (4) | |
N4 | 0.1801 (3) | 0.3084 (3) | 0.47053 (18) | 0.0148 (14) | |
C125 | 0.1423 (3) | 0.3137 (3) | 0.36180 (19) | 0.0066 (14) | |
C126 | 0.1632 (3) | 0.3095 (3) | 0.3257 (2) | 0.0129 (16) | |
C127 | 0.1287 (3) | 0.3278 (4) | 0.2865 (2) | 0.0158 (17) | |
H12E | 0.1431 | 0.3258 | 0.2623 | 0.019* | |
C128 | 0.0740 (3) | 0.3487 (4) | 0.2830 (2) | 0.0192 (18) | |
H12F | 0.0502 | 0.3589 | 0.2562 | 0.023* | |
C129 | 0.0535 (3) | 0.3549 (4) | 0.3183 (2) | 0.0175 (17) | |
H12G | 0.0167 | 0.3721 | 0.3158 | 0.021* | |
C130 | 0.0871 (3) | 0.3357 (3) | 0.3581 (2) | 0.0140 (16) | |
C131 | 0.0601 (3) | 0.3493 (3) | 0.3938 (2) | 0.0115 (16) | |
C132 | 0.0730 (3) | 0.4062 (3) | 0.4171 (2) | 0.0138 (17) | |
C133 | 0.0398 (3) | 0.4229 (3) | 0.4442 (2) | 0.0136 (16) | |
H13A | 0.0483 | 0.4614 | 0.4598 | 0.016* | |
C134 | −0.0052 (3) | 0.3857 (4) | 0.4494 (2) | 0.0178 (18) | |
C135 | −0.0155 (3) | 0.3287 (4) | 0.4281 (2) | 0.0169 (17) | |
H13B | −0.0444 | 0.3014 | 0.4328 | 0.020* | |
C136 | 0.0153 (3) | 0.3097 (3) | 0.3997 (2) | 0.0124 (16) | |
C137 | 0.2241 (3) | 0.2949 (3) | 0.3286 (2) | 0.0123 (16) | |
C138 | 0.2636 (3) | 0.3451 (4) | 0.3363 (2) | 0.0167 (17) | |
C139 | 0.3204 (3) | 0.3313 (4) | 0.3419 (2) | 0.0201 (18) | |
H13C | 0.3473 | 0.3650 | 0.3482 | 0.024* | |
C140 | 0.3395 (3) | 0.2693 (4) | 0.3387 (2) | 0.0190 (18) | |
C141 | 0.2996 (3) | 0.2211 (4) | 0.3278 (2) | 0.0173 (16) | |
H14A | 0.3118 | 0.1792 | 0.3234 | 0.021* | |
C142 | 0.2417 (3) | 0.2326 (4) | 0.3233 (2) | 0.0170 (17) | |
C143 | 0.1990 (3) | 0.1787 (4) | 0.3113 (2) | 0.0171 (17) | |
H14B | 0.1633 | 0.1926 | 0.3185 | 0.021* | |
C144 | 0.2190 (4) | 0.1173 (4) | 0.3355 (2) | 0.026 (2) | |
H14C | 0.2258 | 0.1254 | 0.3657 | 0.038* | |
H14D | 0.2543 | 0.1029 | 0.3293 | 0.038* | |
H14E | 0.1898 | 0.0843 | 0.3270 | 0.038* | |
C145 | 0.1844 (4) | 0.1666 (4) | 0.2637 (2) | 0.026 (2) | |
H14F | 0.1679 | 0.2053 | 0.2487 | 0.038* | |
H14G | 0.1570 | 0.1315 | 0.2566 | 0.038* | |
H14H | 0.2191 | 0.1552 | 0.2553 | 0.038* | |
C146 | 0.4028 (3) | 0.2567 (4) | 0.3485 (3) | 0.026 (2) | |
H14I | 0.4229 | 0.2984 | 0.3555 | 0.031* | |
C147 | 0.4205 (3) | 0.2135 (4) | 0.3873 (2) | 0.028 (2) | |
H14J | 0.4122 | 0.2349 | 0.4114 | 0.042* | |
H14K | 0.4613 | 0.2046 | 0.3932 | 0.042* | |
H14L | 0.3994 | 0.1732 | 0.3819 | 0.042* | |
C148 | 0.4205 (4) | 0.2284 (5) | 0.3112 (3) | 0.046 (3) | |
H14N | 0.4082 | 0.2567 | 0.2869 | 0.069* | |
H14O | 0.4027 | 0.1864 | 0.3045 | 0.069* | |
H14P | 0.4619 | 0.2238 | 0.3182 | 0.069* | |
C149 | 0.2444 (3) | 0.4144 (4) | 0.3367 (2) | 0.0204 (19) | |
H14M | 0.2027 | 0.4146 | 0.3348 | 0.024* | |
C150 | 0.2747 (4) | 0.4495 (4) | 0.3770 (3) | 0.032 (2) | |
H15B | 0.2691 | 0.4262 | 0.4014 | 0.048* | |
H15C | 0.2590 | 0.4927 | 0.3767 | 0.048* | |
H15D | 0.3154 | 0.4522 | 0.3786 | 0.048* | |
C151 | 0.2541 (4) | 0.4495 (4) | 0.2979 (3) | 0.030 (2) | |
H15E | 0.2388 | 0.4929 | 0.2969 | 0.045* | |
H15F | 0.2348 | 0.4264 | 0.2724 | 0.045* | |
H15G | 0.2949 | 0.4514 | 0.2998 | 0.045* | |
C152 | 0.1211 (3) | 0.4504 (4) | 0.4118 (2) | 0.0158 (17) | |
H15H | 0.1506 | 0.4232 | 0.4040 | 0.019* | |
C153 | 0.1498 (4) | 0.4869 (4) | 0.4514 (2) | 0.024 (2) | |
H15I | 0.1553 | 0.4586 | 0.4757 | 0.036* | |
H15J | 0.1259 | 0.5231 | 0.4549 | 0.036* | |
H15K | 0.1868 | 0.5027 | 0.4490 | 0.036* | |
C154 | 0.0989 (4) | 0.4975 (4) | 0.3759 (2) | 0.026 (2) | |
H15L | 0.1303 | 0.5242 | 0.3721 | 0.040* | |
H15M | 0.0696 | 0.5246 | 0.3825 | 0.040* | |
H15N | 0.0827 | 0.4738 | 0.3499 | 0.040* | |
C155 | −0.0410 (3) | 0.4080 (4) | 0.4789 (2) | 0.0192 (18) | |
H15O | −0.0397 | 0.4557 | 0.4796 | 0.023* | |
C156 | −0.1033 (3) | 0.3883 (5) | 0.4649 (3) | 0.031 (2) | |
H15P | −0.1181 | 0.3976 | 0.4349 | 0.047* | |
H15Q | −0.1252 | 0.4123 | 0.4810 | 0.047* | |
H15R | −0.1067 | 0.3425 | 0.4697 | 0.047* | |
C157 | −0.0153 (4) | 0.3843 (5) | 0.5239 (2) | 0.039 (3) | |
H15S | −0.0396 | 0.3974 | 0.5420 | 0.059* | |
H15T | 0.0227 | 0.4026 | 0.5345 | 0.059* | |
H15U | −0.0125 | 0.3376 | 0.5238 | 0.059* | |
C158 | 0.0001 (3) | 0.2476 (4) | 0.3754 (2) | 0.0181 (17) | |
H15V | 0.0314 | 0.2371 | 0.3619 | 0.022* | |
C159 | −0.0552 (3) | 0.2545 (4) | 0.3406 (2) | 0.025 (2) | |
H15W | −0.0510 | 0.2889 | 0.3215 | 0.038* | |
H15X | −0.0866 | 0.2646 | 0.3532 | 0.038* | |
H15Y | −0.0633 | 0.2143 | 0.3250 | 0.038* | |
C160 | −0.0056 (4) | 0.1925 (4) | 0.4042 (3) | 0.0247 (19) | |
H16A | 0.0289 | 0.1897 | 0.4273 | 0.037* | |
H16B | −0.0108 | 0.1525 | 0.3883 | 0.037* | |
H16C | −0.0385 | 0.1998 | 0.4157 | 0.037* | |
C161 | 0.1362 (3) | 0.2969 (4) | 0.4872 (2) | 0.0193 (18) | |
H16D | 0.1046 | 0.2735 | 0.4711 | 0.023* | |
C162 | 0.1349 (4) | 0.3174 (4) | 0.5267 (2) | 0.025 (2) | |
H16E | 0.1029 | 0.3083 | 0.5373 | 0.030* | |
C163 | 0.1796 (4) | 0.3507 (4) | 0.5504 (2) | 0.028 (2) | |
H16F | 0.1793 | 0.3653 | 0.5777 | 0.033* | |
C164 | 0.2258 (4) | 0.3629 (4) | 0.5338 (2) | 0.026 (2) | |
H16G | 0.2579 | 0.3859 | 0.5496 | 0.031* | |
C165 | 0.2241 (4) | 0.3407 (3) | 0.4940 (2) | 0.0203 (19) | |
H16H | 0.2557 | 0.3489 | 0.4827 | 0.024* | |
C200 | 0.5280 (4) | 0.4392 (5) | 0.7704 (3) | 0.036 (2) | |
H20D | 0.5418 | 0.4772 | 0.7852 | 0.043* | |
C201 | 0.5482 (4) | 0.3803 (5) | 0.7861 (3) | 0.037 (2) | |
H20E | 0.5755 | 0.3779 | 0.8124 | 0.044* | |
C202 | 0.5299 (4) | 0.3262 (4) | 0.7649 (3) | 0.036 (2) | |
H20F | 0.5448 | 0.2861 | 0.7759 | 0.044* | |
C203 | 0.4890 (4) | 0.3293 (5) | 0.7266 (3) | 0.043 (3) | |
H20G | 0.4759 | 0.2913 | 0.7115 | 0.051* | |
C204 | 0.4680 (4) | 0.3875 (5) | 0.7108 (3) | 0.040 (3) | |
H20H | 0.4400 | 0.3898 | 0.6849 | 0.048* | |
C205 | 0.4871 (4) | 0.4419 (5) | 0.7325 (3) | 0.037 (2) | |
H20I | 0.4723 | 0.4821 | 0.7214 | 0.045* | |
C207 | 0.0131 (4) | 0.8109 (4) | 0.7643 (3) | 0.034 (2) | |
H20J | 0.0301 | 0.7706 | 0.7724 | 0.041* | |
C208 | −0.0254 (4) | 0.8177 (4) | 0.7259 (3) | 0.031 (2) | |
H20K | −0.0355 | 0.7815 | 0.7083 | 0.038* | |
C209 | −0.0492 (4) | 0.8753 (5) | 0.7128 (3) | 0.036 (3) | |
H20L | −0.0745 | 0.8797 | 0.6858 | 0.043* | |
C212 | 0.0268 (4) | 0.8617 (5) | 0.7905 (3) | 0.036 (2) | |
H21D | 0.0530 | 0.8566 | 0.8171 | 0.043* | |
C211 | 0.0027 (4) | 0.9212 (5) | 0.7787 (3) | 0.037 (2) | |
H21E | 0.0125 | 0.9569 | 0.7969 | 0.044* | |
C210 | −0.0360 (4) | 0.9278 (4) | 0.7398 (3) | 0.035 (2) | |
H21F | −0.0534 | 0.9679 | 0.7315 | 0.042* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ga1 | 0.0137 (4) | 0.0126 (4) | 0.0127 (4) | 0.0003 (4) | 0.0031 (3) | −0.0010 (3) |
Cl1 | 0.0131 (9) | 0.0283 (11) | 0.0224 (9) | −0.0035 (8) | 0.0047 (8) | −0.0042 (8) |
Cl2 | 0.0263 (11) | 0.0140 (10) | 0.0234 (9) | 0.0068 (8) | 0.0037 (8) | −0.0020 (8) |
N1 | 0.025 (4) | 0.016 (4) | 0.021 (3) | −0.003 (3) | 0.002 (3) | 0.001 (3) |
C1 | 0.012 (4) | 0.011 (4) | 0.013 (3) | 0.005 (3) | 0.006 (3) | 0.004 (3) |
C2 | 0.021 (4) | 0.009 (4) | 0.011 (3) | 0.006 (3) | 0.006 (3) | 0.001 (3) |
C3 | 0.016 (4) | 0.016 (4) | 0.012 (3) | 0.003 (3) | 0.005 (3) | 0.006 (3) |
C4 | 0.021 (4) | 0.023 (5) | 0.012 (4) | −0.002 (4) | 0.003 (3) | 0.002 (3) |
C5 | 0.013 (4) | 0.011 (4) | 0.018 (4) | −0.001 (3) | 0.002 (3) | −0.001 (3) |
C6 | 0.011 (4) | 0.009 (4) | 0.011 (3) | 0.007 (3) | 0.007 (3) | 0.003 (3) |
C7 | 0.013 (4) | 0.014 (4) | 0.014 (3) | −0.003 (3) | 0.003 (3) | 0.002 (3) |
C8 | 0.014 (4) | 0.018 (4) | 0.015 (4) | −0.005 (3) | 0.004 (3) | 0.001 (3) |
C9 | 0.021 (4) | 0.019 (4) | 0.011 (3) | 0.002 (3) | 0.002 (3) | 0.010 (3) |
C10 | 0.022 (4) | 0.019 (4) | 0.015 (4) | 0.000 (3) | 0.006 (3) | 0.003 (3) |
C11 | 0.014 (4) | 0.020 (4) | 0.021 (4) | 0.001 (3) | 0.010 (3) | 0.002 (3) |
C12 | 0.014 (4) | 0.011 (4) | 0.012 (3) | −0.002 (3) | 0.000 (3) | 0.004 (3) |
C13 | 0.013 (4) | 0.009 (4) | 0.008 (3) | −0.005 (3) | 0.004 (3) | 0.002 (3) |
C14 | 0.024 (4) | 0.014 (4) | 0.011 (3) | 0.002 (3) | 0.007 (3) | 0.000 (3) |
C15 | 0.025 (4) | 0.009 (4) | 0.012 (3) | −0.007 (3) | 0.011 (3) | 0.001 (3) |
C16 | 0.0163 (19) | 0.0156 (18) | 0.0152 (18) | −0.0003 (10) | 0.0040 (10) | 0.0007 (10) |
C17 | 0.013 (4) | 0.020 (4) | 0.017 (4) | 0.004 (3) | 0.000 (3) | 0.003 (3) |
C18 | 0.017 (4) | 0.016 (4) | 0.012 (3) | −0.001 (3) | 0.008 (3) | 0.001 (3) |
C19 | 0.013 (4) | 0.015 (4) | 0.020 (4) | −0.001 (3) | 0.002 (3) | 0.003 (3) |
C20 | 0.041 (5) | 0.015 (4) | 0.020 (4) | −0.005 (4) | 0.005 (4) | −0.002 (3) |
C21 | 0.029 (5) | 0.020 (4) | 0.018 (4) | 0.003 (4) | 0.003 (4) | −0.001 (3) |
C22 | 0.024 (4) | 0.012 (4) | 0.030 (4) | −0.003 (4) | 0.006 (4) | −0.002 (3) |
C23 | 0.026 (5) | 0.025 (5) | 0.037 (5) | −0.011 (4) | 0.009 (4) | −0.009 (4) |
C24 | 0.020 (5) | 0.042 (6) | 0.054 (6) | −0.011 (4) | 0.013 (4) | −0.010 (5) |
C25 | 0.025 (4) | 0.012 (4) | 0.015 (4) | 0.003 (3) | 0.009 (3) | 0.005 (3) |
C26 | 0.029 (5) | 0.014 (4) | 0.038 (5) | 0.001 (4) | 0.014 (4) | −0.003 (4) |
C27 | 0.026 (5) | 0.036 (5) | 0.021 (4) | 0.014 (4) | 0.006 (4) | 0.007 (4) |
C28 | 0.016 (4) | 0.018 (4) | 0.013 (3) | −0.002 (3) | 0.002 (3) | 0.003 (3) |
C29 | 0.026 (5) | 0.020 (5) | 0.029 (4) | 0.003 (4) | 0.002 (4) | 0.000 (4) |
C30 | 0.018 (4) | 0.029 (5) | 0.018 (4) | 0.001 (4) | −0.002 (3) | 0.007 (4) |
C31 | 0.017 (4) | 0.037 (5) | 0.012 (4) | −0.002 (4) | 0.008 (3) | 0.003 (3) |
C32 | 0.028 (5) | 0.043 (6) | 0.021 (4) | −0.005 (4) | 0.009 (4) | 0.006 (4) |
C33 | 0.048 (6) | 0.045 (6) | 0.024 (4) | 0.013 (5) | 0.021 (4) | 0.005 (4) |
C34 | 0.019 (4) | 0.021 (4) | 0.020 (4) | 0.005 (4) | 0.010 (3) | 0.006 (3) |
C35 | 0.039 (6) | 0.024 (5) | 0.026 (4) | 0.015 (4) | 0.001 (4) | −0.003 (4) |
C36 | 0.021 (4) | 0.021 (4) | 0.024 (4) | 0.006 (4) | 0.005 (4) | 0.010 (3) |
C37 | 0.025 (5) | 0.033 (5) | 0.014 (4) | −0.011 (4) | 0.010 (3) | −0.008 (3) |
C38 | 0.050 (6) | 0.058 (7) | 0.023 (5) | −0.018 (5) | 0.016 (5) | −0.004 (4) |
C39 | 0.036 (2) | 0.036 (2) | 0.035 (2) | −0.0010 (10) | 0.0089 (11) | 0.0003 (10) |
C40 | 0.054 (6) | 0.015 (4) | 0.019 (4) | −0.006 (4) | −0.003 (4) | 0.003 (3) |
C41 | 0.033 (5) | 0.021 (4) | 0.015 (4) | 0.000 (4) | 0.003 (4) | 0.004 (3) |
Ga2 | 0.0161 (4) | 0.0125 (4) | 0.0114 (4) | 0.0001 (3) | 0.0036 (3) | −0.0012 (3) |
Cl3 | 0.0247 (11) | 0.0158 (10) | 0.0248 (10) | 0.0042 (8) | 0.0046 (9) | −0.0027 (8) |
Cl4 | 0.0165 (10) | 0.0256 (11) | 0.0191 (9) | −0.0016 (8) | 0.0043 (8) | −0.0064 (8) |
N2 | 0.022 (4) | 0.007 (3) | 0.012 (3) | 0.000 (3) | 0.004 (3) | −0.002 (2) |
C43 | 0.005 (4) | 0.018 (4) | 0.013 (3) | 0.004 (3) | 0.000 (3) | 0.002 (3) |
C44 | 0.016 (4) | 0.007 (4) | 0.014 (3) | −0.001 (3) | 0.006 (3) | 0.006 (3) |
C45 | 0.016 (4) | 0.020 (4) | 0.016 (4) | 0.002 (3) | 0.008 (3) | −0.002 (3) |
C46 | 0.019 (4) | 0.017 (4) | 0.011 (3) | −0.003 (3) | 0.002 (3) | −0.006 (3) |
C47 | 0.016 (4) | 0.013 (4) | 0.016 (4) | 0.003 (3) | 0.002 (3) | −0.002 (3) |
C48 | 0.0099 (17) | 0.0090 (17) | 0.0096 (17) | 0.0004 (10) | 0.0030 (10) | 0.0008 (10) |
C49 | 0.011 (4) | 0.017 (4) | 0.007 (3) | −0.008 (3) | 0.002 (3) | −0.002 (3) |
C50 | 0.019 (4) | 0.016 (4) | 0.006 (3) | −0.001 (3) | 0.001 (3) | −0.003 (3) |
C51 | 0.024 (4) | 0.019 (4) | 0.006 (3) | 0.000 (4) | 0.001 (3) | 0.001 (3) |
C52 | 0.021 (4) | 0.023 (4) | 0.008 (3) | −0.005 (4) | 0.005 (3) | 0.002 (3) |
C53 | 0.015 (4) | 0.019 (4) | 0.014 (4) | −0.002 (3) | 0.000 (3) | −0.006 (3) |
C54 | 0.016 (4) | 0.016 (4) | 0.013 (4) | 0.002 (3) | 0.004 (3) | −0.008 (3) |
C55 | 0.010 (4) | 0.010 (4) | 0.014 (3) | −0.003 (3) | 0.005 (3) | 0.003 (3) |
C56 | 0.017 (4) | 0.010 (4) | 0.011 (3) | −0.001 (3) | 0.004 (3) | −0.003 (3) |
C57 | 0.013 (4) | 0.010 (4) | 0.017 (4) | −0.001 (3) | 0.006 (3) | 0.000 (3) |
C58 | 0.020 (4) | 0.019 (4) | 0.016 (4) | −0.006 (3) | 0.007 (3) | −0.001 (3) |
C59 | 0.019 (4) | 0.013 (4) | 0.021 (4) | −0.006 (3) | 0.006 (3) | 0.000 (3) |
C60 | 0.021 (4) | 0.016 (4) | 0.007 (3) | 0.007 (3) | 0.006 (3) | 0.001 (3) |
C61 | 0.023 (4) | 0.013 (4) | 0.024 (4) | −0.002 (3) | 0.011 (4) | 0.001 (3) |
C62 | 0.033 (5) | 0.019 (5) | 0.038 (5) | 0.007 (4) | 0.014 (4) | 0.005 (4) |
C63 | 0.027 (5) | 0.026 (5) | 0.026 (4) | 0.012 (4) | 0.008 (4) | 0.006 (4) |
C64 | 0.015 (4) | 0.018 (4) | 0.015 (4) | −0.001 (3) | 0.006 (3) | −0.004 (3) |
C65 | 0.026 (5) | 0.018 (4) | 0.030 (4) | 0.004 (4) | 0.012 (4) | −0.003 (4) |
C66 | 0.016 (4) | 0.017 (4) | 0.020 (4) | 0.004 (3) | 0.000 (3) | 0.003 (3) |
C67 | 0.028 (5) | 0.022 (4) | 0.012 (4) | −0.003 (4) | 0.005 (3) | −0.001 (3) |
C68 | 0.045 (6) | 0.052 (6) | 0.015 (4) | −0.011 (5) | 0.016 (4) | −0.007 (4) |
C69 | 0.027 (5) | 0.040 (6) | 0.024 (4) | −0.001 (4) | 0.011 (4) | 0.005 (4) |
C70 | 0.018 (4) | 0.014 (4) | 0.021 (4) | 0.003 (3) | 0.006 (3) | 0.003 (3) |
C71 | 0.020 (4) | 0.020 (4) | 0.031 (4) | 0.005 (4) | 0.002 (4) | 0.006 (4) |
C72 | 0.035 (5) | 0.029 (5) | 0.024 (4) | 0.009 (4) | 0.009 (4) | 0.001 (4) |
C73 | 0.012 (4) | 0.004 (4) | 0.026 (4) | −0.002 (3) | 0.003 (3) | 0.005 (3) |
C74 | 0.040 (5) | 0.014 (4) | 0.028 (4) | −0.007 (4) | 0.007 (4) | 0.011 (3) |
C75 | 0.045 (6) | 0.010 (4) | 0.029 (4) | −0.005 (4) | 0.012 (4) | −0.001 (3) |
C76 | 0.027 (5) | 0.011 (4) | 0.031 (4) | −0.002 (4) | −0.001 (4) | 0.004 (3) |
C77 | 0.040 (6) | 0.027 (5) | 0.033 (5) | −0.011 (4) | −0.010 (5) | 0.021 (4) |
C78 | 0.054 (7) | 0.040 (6) | 0.016 (4) | −0.027 (5) | 0.000 (4) | 0.008 (4) |
C79 | 0.043 (6) | 0.036 (5) | 0.019 (4) | −0.020 (5) | 0.016 (4) | −0.007 (4) |
C80 | 0.023 (5) | 0.030 (5) | 0.019 (4) | −0.005 (4) | 0.004 (4) | −0.004 (4) |
C81 | 0.013 (4) | 0.027 (5) | 0.022 (4) | −0.003 (4) | 0.002 (3) | 0.009 (4) |
C82 | 0.020 (5) | 0.035 (5) | 0.032 (5) | −0.005 (4) | 0.007 (4) | −0.006 (4) |
C83 | 0.026 (5) | 0.030 (5) | 0.046 (6) | −0.012 (4) | 0.006 (4) | −0.015 (4) |
Ga3 | 0.0146 (5) | 0.0140 (4) | 0.0138 (4) | 0.0015 (3) | 0.0032 (3) | 0.0024 (3) |
Cl5 | 0.0165 (10) | 0.0366 (12) | 0.0220 (10) | 0.0054 (9) | 0.0053 (8) | 0.0096 (9) |
Cl6 | 0.0335 (12) | 0.0146 (10) | 0.0275 (10) | −0.0056 (9) | 0.0072 (9) | 0.0010 (8) |
N3 | 0.022 (4) | 0.005 (3) | 0.008 (3) | −0.001 (3) | 0.001 (3) | 0.001 (2) |
C84 | 0.009 (4) | 0.014 (4) | 0.015 (4) | −0.002 (3) | 0.003 (3) | 0.000 (3) |
C85 | 0.019 (4) | 0.009 (4) | 0.007 (3) | −0.008 (3) | 0.003 (3) | −0.003 (3) |
C86 | 0.011 (4) | 0.025 (4) | 0.014 (4) | 0.003 (3) | 0.004 (3) | 0.006 (3) |
C87 | 0.025 (5) | 0.019 (4) | 0.013 (4) | 0.004 (4) | 0.003 (3) | 0.005 (3) |
C88 | 0.016 (4) | 0.020 (4) | 0.014 (4) | −0.001 (3) | 0.009 (3) | 0.002 (3) |
C89 | 0.014 (4) | 0.005 (4) | 0.019 (4) | 0.001 (3) | 0.001 (3) | −0.006 (3) |
C90 | 0.010 (4) | 0.017 (4) | 0.016 (4) | 0.002 (3) | 0.004 (3) | −0.004 (3) |
C91 | 0.015 (4) | 0.012 (4) | 0.017 (4) | 0.004 (3) | 0.004 (3) | 0.001 (3) |
C92 | 0.017 (4) | 0.017 (4) | 0.020 (4) | −0.001 (3) | 0.003 (3) | −0.002 (3) |
C93 | 0.015 (4) | 0.024 (5) | 0.023 (4) | 0.005 (4) | 0.002 (3) | 0.002 (3) |
C94 | 0.031 (5) | 0.020 (5) | 0.022 (4) | 0.010 (4) | 0.007 (4) | −0.003 (3) |
C95 | 0.014 (4) | 0.008 (4) | 0.019 (4) | 0.003 (3) | 0.003 (3) | −0.002 (3) |
C96 | 0.009 (4) | 0.021 (4) | 0.008 (3) | 0.003 (3) | 0.001 (3) | 0.003 (3) |
C97 | 0.014 (4) | 0.012 (4) | 0.009 (3) | 0.000 (3) | 0.001 (3) | 0.003 (3) |
C98 | 0.027 (4) | 0.012 (4) | 0.006 (3) | −0.001 (3) | 0.004 (3) | −0.001 (3) |
C99 | 0.014 (4) | 0.026 (5) | 0.007 (3) | 0.006 (3) | 0.001 (3) | 0.004 (3) |
C100 | 0.019 (4) | 0.017 (4) | 0.008 (3) | −0.003 (3) | 0.003 (3) | 0.006 (3) |
C101 | 0.021 (4) | 0.013 (4) | 0.010 (3) | 0.002 (3) | 0.002 (3) | 0.009 (3) |
C102 | 0.013 (4) | 0.019 (4) | 0.012 (3) | −0.005 (3) | 0.003 (3) | −0.001 (3) |
C103 | 0.016 (4) | 0.032 (5) | 0.020 (4) | 0.003 (4) | −0.003 (3) | −0.004 (3) |
C104 | 0.031 (5) | 0.014 (4) | 0.027 (4) | −0.007 (4) | 0.015 (4) | 0.001 (3) |
C105 | 0.026 (5) | 0.016 (4) | 0.029 (4) | 0.002 (4) | 0.009 (4) | −0.001 (3) |
C106 | 0.037 (5) | 0.011 (4) | 0.042 (5) | −0.004 (4) | 0.016 (4) | −0.002 (4) |
C107 | 0.037 (6) | 0.032 (5) | 0.032 (5) | −0.015 (4) | 0.006 (4) | −0.008 (4) |
C108 | 0.015 (4) | 0.021 (5) | 0.038 (5) | 0.006 (4) | 0.001 (4) | −0.007 (4) |
C109 | 0.032 (5) | 0.017 (5) | 0.040 (5) | 0.016 (4) | 0.003 (4) | 0.004 (4) |
C110 | 0.028 (5) | 0.041 (6) | 0.046 (6) | 0.006 (4) | 0.018 (4) | 0.012 (5) |
C111 | 0.018 (4) | 0.014 (4) | 0.028 (4) | 0.002 (3) | 0.008 (4) | −0.006 (3) |
C112 | 0.035 (5) | 0.023 (5) | 0.039 (5) | −0.002 (4) | 0.013 (4) | −0.014 (4) |
C113 | 0.030 (5) | 0.016 (5) | 0.039 (5) | 0.005 (4) | 0.007 (4) | 0.003 (4) |
C114 | 0.016 (4) | 0.017 (4) | 0.023 (4) | −0.004 (3) | 0.003 (3) | 0.001 (3) |
C115 | 0.019 (4) | 0.022 (5) | 0.029 (4) | −0.010 (4) | −0.001 (4) | −0.004 (4) |
C116 | 0.044 (6) | 0.030 (5) | 0.022 (4) | −0.016 (4) | 0.005 (4) | 0.004 (4) |
C117 | 0.023 (4) | 0.019 (4) | 0.021 (4) | 0.001 (4) | 0.007 (4) | 0.001 (3) |
C118 | 0.029 (5) | 0.030 (5) | 0.016 (4) | 0.004 (4) | 0.010 (4) | −0.003 (3) |
C119 | 0.013 (4) | 0.022 (4) | 0.023 (4) | 0.001 (3) | 0.002 (3) | 0.005 (3) |
C120 | 0.027 (5) | 0.025 (5) | 0.021 (4) | 0.004 (4) | 0.009 (4) | 0.012 (3) |
C121 | 0.055 (6) | 0.019 (5) | 0.015 (4) | 0.011 (4) | 0.007 (4) | −0.002 (3) |
C122 | 0.037 (6) | 0.030 (5) | 0.032 (5) | −0.010 (4) | −0.008 (5) | −0.007 (4) |
C123 | 0.021 (4) | 0.014 (4) | 0.028 (4) | −0.002 (3) | 0.001 (4) | 0.005 (3) |
C124 | 0.034 (5) | 0.040 (6) | 0.020 (4) | 0.011 (4) | 0.011 (4) | 0.004 (4) |
Ga4 | 0.0146 (4) | 0.0116 (4) | 0.0129 (4) | −0.0014 (4) | 0.0029 (3) | 0.0007 (3) |
Cl7 | 0.0247 (11) | 0.0123 (9) | 0.0245 (10) | −0.0025 (8) | 0.0048 (8) | 0.0018 (8) |
Cl8 | 0.0150 (9) | 0.0275 (11) | 0.0180 (9) | 0.0040 (8) | 0.0035 (8) | 0.0047 (8) |
N4 | 0.013 (3) | 0.009 (3) | 0.019 (3) | 0.002 (3) | −0.002 (3) | 0.001 (3) |
C125 | 0.0067 (16) | 0.0064 (16) | 0.0068 (16) | 0.0005 (10) | 0.0019 (10) | −0.0006 (10) |
C126 | 0.015 (4) | 0.013 (4) | 0.010 (3) | −0.008 (3) | 0.003 (3) | 0.002 (3) |
C127 | 0.018 (4) | 0.018 (4) | 0.014 (4) | 0.006 (3) | 0.008 (3) | −0.002 (3) |
C128 | 0.019 (4) | 0.026 (5) | 0.010 (3) | 0.010 (4) | 0.000 (3) | 0.002 (3) |
C129 | 0.017 (4) | 0.017 (4) | 0.019 (4) | 0.005 (3) | 0.006 (3) | 0.003 (3) |
C130 | 0.015 (4) | 0.010 (4) | 0.017 (4) | 0.003 (3) | 0.005 (3) | 0.003 (3) |
C131 | 0.009 (4) | 0.010 (4) | 0.014 (3) | 0.007 (3) | 0.001 (3) | 0.000 (3) |
C132 | 0.015 (4) | 0.009 (4) | 0.016 (4) | 0.003 (3) | 0.001 (3) | 0.001 (3) |
C133 | 0.0140 (18) | 0.0129 (18) | 0.0138 (18) | 0.0004 (10) | 0.0033 (10) | −0.0006 (10) |
C134 | 0.024 (4) | 0.016 (4) | 0.013 (4) | 0.005 (3) | 0.004 (3) | −0.001 (3) |
C135 | 0.023 (4) | 0.016 (4) | 0.011 (3) | 0.001 (3) | 0.003 (3) | 0.004 (3) |
C136 | 0.019 (4) | 0.012 (4) | 0.004 (3) | 0.000 (3) | 0.000 (3) | 0.001 (3) |
C137 | 0.019 (4) | 0.009 (4) | 0.010 (3) | 0.002 (3) | 0.005 (3) | 0.006 (3) |
C138 | 0.017 (4) | 0.024 (4) | 0.013 (4) | −0.004 (3) | 0.009 (3) | −0.001 (3) |
C139 | 0.015 (4) | 0.021 (4) | 0.022 (4) | 0.000 (3) | 0.000 (3) | 0.002 (3) |
C140 | 0.014 (4) | 0.031 (5) | 0.013 (3) | 0.003 (4) | 0.005 (3) | 0.007 (3) |
C141 | 0.0174 (18) | 0.0173 (19) | 0.0173 (18) | 0.0013 (10) | 0.0048 (10) | 0.0001 (10) |
C142 | 0.020 (4) | 0.015 (4) | 0.014 (3) | 0.003 (3) | 0.001 (3) | 0.003 (3) |
C143 | 0.016 (4) | 0.016 (4) | 0.025 (4) | 0.006 (3) | 0.015 (3) | 0.004 (3) |
C144 | 0.034 (5) | 0.017 (4) | 0.028 (4) | −0.004 (4) | 0.013 (4) | −0.002 (4) |
C145 | 0.028 (5) | 0.025 (5) | 0.023 (4) | 0.004 (4) | 0.004 (4) | −0.001 (4) |
C146 | 0.012 (4) | 0.022 (5) | 0.041 (5) | 0.005 (3) | 0.002 (4) | 0.002 (4) |
C147 | 0.018 (4) | 0.030 (5) | 0.033 (4) | 0.008 (4) | 0.001 (4) | 0.000 (4) |
C148 | 0.033 (5) | 0.059 (7) | 0.046 (6) | −0.006 (5) | 0.008 (5) | −0.010 (5) |
C149 | 0.023 (4) | 0.011 (4) | 0.025 (4) | 0.000 (3) | 0.002 (4) | 0.003 (3) |
C150 | 0.035 (5) | 0.024 (5) | 0.034 (5) | −0.001 (4) | 0.003 (4) | −0.007 (4) |
C151 | 0.029 (5) | 0.015 (4) | 0.045 (5) | 0.004 (4) | 0.007 (4) | 0.009 (4) |
C152 | 0.019 (4) | 0.013 (4) | 0.018 (4) | −0.004 (3) | 0.010 (3) | 0.000 (3) |
C153 | 0.030 (5) | 0.018 (4) | 0.022 (4) | −0.003 (4) | 0.003 (4) | −0.004 (3) |
C154 | 0.026 (5) | 0.022 (5) | 0.032 (5) | −0.009 (4) | 0.009 (4) | 0.013 (4) |
C155 | 0.027 (5) | 0.018 (4) | 0.017 (4) | 0.000 (4) | 0.013 (3) | −0.006 (3) |
C156 | 0.020 (5) | 0.040 (6) | 0.038 (5) | −0.001 (4) | 0.013 (4) | −0.015 (4) |
C157 | 0.038 (6) | 0.061 (7) | 0.021 (4) | 0.018 (5) | 0.012 (4) | 0.002 (4) |
C158 | 0.018 (4) | 0.019 (4) | 0.020 (4) | −0.001 (3) | 0.010 (3) | −0.009 (3) |
C159 | 0.020 (4) | 0.028 (5) | 0.023 (4) | 0.000 (4) | −0.003 (4) | −0.013 (4) |
C160 | 0.026 (5) | 0.013 (4) | 0.035 (5) | −0.004 (4) | 0.009 (4) | −0.006 (4) |
C161 | 0.020 (4) | 0.021 (4) | 0.016 (4) | −0.004 (3) | 0.004 (3) | −0.001 (3) |
C162 | 0.024 (5) | 0.031 (5) | 0.024 (4) | 0.007 (4) | 0.013 (4) | 0.002 (4) |
C163 | 0.041 (6) | 0.021 (5) | 0.018 (4) | 0.009 (4) | 0.002 (4) | −0.007 (3) |
C164 | 0.026 (5) | 0.021 (5) | 0.028 (4) | 0.000 (4) | 0.000 (4) | −0.011 (4) |
C165 | 0.028 (5) | 0.008 (4) | 0.023 (4) | −0.007 (3) | 0.004 (4) | −0.006 (3) |
C200 | 0.052 (7) | 0.030 (6) | 0.031 (5) | −0.012 (5) | 0.022 (5) | −0.008 (4) |
C201 | 0.036 (6) | 0.048 (7) | 0.024 (5) | −0.013 (5) | 0.002 (4) | 0.002 (4) |
C202 | 0.041 (6) | 0.023 (5) | 0.045 (5) | −0.002 (4) | 0.011 (5) | 0.011 (4) |
C203 | 0.043 (6) | 0.044 (6) | 0.040 (5) | −0.010 (5) | 0.008 (5) | −0.019 (5) |
C204 | 0.032 (6) | 0.062 (7) | 0.023 (5) | 0.009 (5) | 0.000 (4) | −0.001 (5) |
C205 | 0.050 (6) | 0.032 (6) | 0.039 (5) | 0.014 (5) | 0.026 (5) | 0.014 (4) |
C207 | 0.060 (7) | 0.024 (5) | 0.027 (5) | 0.017 (5) | 0.028 (5) | 0.012 (4) |
C208 | 0.049 (6) | 0.025 (5) | 0.027 (5) | −0.013 (5) | 0.023 (4) | −0.005 (4) |
C209 | 0.035 (6) | 0.038 (6) | 0.029 (5) | −0.014 (5) | −0.003 (4) | 0.009 (4) |
C212 | 0.038 (6) | 0.046 (6) | 0.024 (4) | 0.000 (5) | 0.007 (4) | 0.004 (4) |
C211 | 0.047 (6) | 0.033 (6) | 0.032 (5) | −0.007 (5) | 0.013 (5) | −0.018 (4) |
C210 | 0.035 (5) | 0.024 (5) | 0.042 (5) | 0.006 (4) | 0.007 (5) | 0.004 (4) |
Ga1—Cl1 | 2.187 (2) | C81—C82 | 1.515 (12) |
Ga1—Cl2 | 2.212 (2) | C81—C83 | 1.535 (11) |
Ga1—N1 | 2.040 (7) | N3—C119 | 1.352 (10) |
Ga1—C1 | 1.980 (7) | N3—C123 | 1.358 (9) |
Ga2—Cl3 | 2.205 (2) | C84—C85 | 1.405 (10) |
Ga2—Cl4 | 2.184 (2) | C84—C89 | 1.417 (11) |
Ga2—N2 | 2.034 (6) | C85—C86 | 1.404 (9) |
Ga2—C43 | 1.983 (7) | C85—C96 | 1.502 (10) |
Ga3—Cl5 | 2.179 (2) | C86—C87 | 1.378 (11) |
Ga3—Cl6 | 2.204 (2) | C87—C88 | 1.379 (11) |
Ga3—N3 | 2.032 (6) | C88—C89 | 1.403 (9) |
Ga3—C84 | 1.979 (7) | C89—C90 | 1.493 (10) |
Ga4—Cl7 | 2.209 (2) | C90—C91 | 1.398 (10) |
Ga4—Cl8 | 2.183 (2) | C90—C95 | 1.416 (10) |
Ga4—N4 | 2.028 (6) | C91—C92 | 1.391 (11) |
Ga4—C125 | 1.981 (6) | C91—C111 | 1.540 (10) |
N1—C41 | 1.342 (10) | C92—C93 | 1.390 (11) |
N1—C37 | 1.345 (10) | C93—C94 | 1.370 (12) |
C1—C6 | 1.386 (10) | C93—C108 | 1.503 (11) |
C1—C2 | 1.436 (10) | C94—C95 | 1.394 (11) |
C2—C3 | 1.413 (9) | C95—C105 | 1.513 (11) |
C2—C13 | 1.480 (10) | C96—C101 | 1.389 (10) |
C3—C4 | 1.387 (11) | C96—C97 | 1.428 (10) |
C4—C5 | 1.382 (11) | C97—C98 | 1.402 (10) |
C5—C6 | 1.407 (9) | C97—C114 | 1.520 (10) |
C6—C7 | 1.514 (10) | C98—C99 | 1.387 (11) |
C7—C12 | 1.397 (10) | C99—C100 | 1.393 (10) |
C7—C8 | 1.411 (10) | C99—C117 | 1.527 (11) |
C8—C9 | 1.383 (11) | C100—C101 | 1.383 (11) |
C8—C34 | 1.516 (11) | C101—C102 | 1.529 (10) |
C9—C10 | 1.404 (11) | C102—C104 | 1.520 (10) |
C10—C11 | 1.375 (10) | C102—C103 | 1.531 (9) |
C10—C31 | 1.532 (11) | C105—C107 | 1.530 (11) |
C11—C12 | 1.413 (10) | C105—C106 | 1.532 (11) |
C12—C28 | 1.534 (9) | C108—C109 | 1.536 (11) |
C13—C18 | 1.411 (10) | C108—C110 | 1.557 (12) |
C13—C14 | 1.422 (10) | C111—C113 | 1.520 (11) |
C14—C15 | 1.388 (10) | C111—C112 | 1.526 (10) |
C14—C25 | 1.516 (10) | C114—C116 | 1.524 (11) |
C15—C16 | 1.389 (10) | C114—C115 | 1.538 (10) |
C16—C17 | 1.387 (10) | C117—C124 | 1.515 (10) |
C16—C22 | 1.509 (11) | C117—C118 | 1.532 (11) |
C17—C18 | 1.385 (11) | C119—C120 | 1.371 (11) |
C18—C19 | 1.514 (10) | C120—C121 | 1.370 (12) |
C19—C21 | 1.534 (9) | C121—C122 | 1.353 (13) |
C19—C20 | 1.549 (11) | C122—C123 | 1.391 (12) |
C22—C24 | 1.524 (12) | N4—C165 | 1.335 (9) |
C22—C23 | 1.529 (10) | N4—C161 | 1.341 (10) |
C25—C26 | 1.529 (10) | C125—C130 | 1.397 (10) |
C25—C27 | 1.534 (10) | C125—C126 | 1.410 (10) |
C28—C30 | 1.519 (9) | C126—C127 | 1.401 (9) |
C28—C29 | 1.529 (11) | C126—C137 | 1.492 (10) |
C31—C33 | 1.519 (12) | C127—C128 | 1.378 (11) |
C31—C32 | 1.535 (11) | C128—C129 | 1.382 (10) |
C34—C36 | 1.527 (9) | C129—C130 | 1.416 (9) |
C34—C35 | 1.540 (11) | C130—C131 | 1.511 (10) |
C37—C38 | 1.383 (11) | C131—C132 | 1.409 (10) |
C38—C39 | 1.385 (13) | C131—C136 | 1.424 (10) |
C39—C40 | 1.381 (13) | C132—C133 | 1.393 (11) |
C40—C41 | 1.391 (11) | C132—C152 | 1.537 (10) |
N2—C80 | 1.340 (10) | C133—C134 | 1.389 (11) |
N2—C76 | 1.371 (9) | C134—C135 | 1.377 (10) |
C43—C48 | 1.391 (10) | C134—C155 | 1.533 (11) |
C43—C44 | 1.427 (10) | C135—C136 | 1.396 (11) |
C44—C45 | 1.384 (10) | C136—C158 | 1.522 (10) |
C44—C55 | 1.492 (10) | C137—C142 | 1.399 (10) |
C45—C46 | 1.375 (11) | C137—C138 | 1.403 (10) |
C46—C47 | 1.378 (10) | C138—C139 | 1.380 (11) |
C47—C48 | 1.419 (9) | C138—C149 | 1.526 (11) |
C48—C49 | 1.511 (10) | C139—C140 | 1.392 (11) |
C49—C54 | 1.387 (10) | C140—C141 | 1.385 (11) |
C49—C50 | 1.412 (10) | C140—C146 | 1.515 (10) |
C50—C51 | 1.404 (11) | C141—C142 | 1.400 (11) |
C50—C70 | 1.526 (10) | C142—C143 | 1.517 (11) |
C51—C52 | 1.386 (11) | C143—C144 | 1.526 (10) |
C52—C53 | 1.392 (10) | C143—C145 | 1.540 (10) |
C52—C67 | 1.538 (11) | C146—C148 | 1.519 (12) |
C53—C54 | 1.392 (11) | C146—C147 | 1.535 (11) |
C54—C64 | 1.518 (10) | C149—C150 | 1.533 (10) |
C55—C56 | 1.391 (10) | C149—C151 | 1.544 (11) |
C55—C60 | 1.433 (10) | C152—C153 | 1.519 (10) |
C56—C57 | 1.384 (10) | C152—C154 | 1.531 (10) |
C56—C73 | 1.549 (10) | C155—C156 | 1.527 (11) |
C57—C58 | 1.385 (10) | C155—C157 | 1.536 (10) |
C58—C59 | 1.375 (11) | C158—C160 | 1.524 (11) |
C58—C81 | 1.520 (11) | C158—C159 | 1.537 (10) |
C59—C60 | 1.377 (11) | C161—C162 | 1.377 (11) |
C60—C61 | 1.523 (10) | C162—C163 | 1.360 (11) |
C61—C62 | 1.518 (11) | C163—C164 | 1.394 (12) |
C61—C63 | 1.539 (10) | C164—C165 | 1.384 (11) |
C64—C66 | 1.533 (9) | C200—C201 | 1.380 (13) |
C64—C65 | 1.542 (10) | C200—C205 | 1.386 (13) |
C67—C69 | 1.519 (11) | C201—C202 | 1.347 (13) |
C67—C68 | 1.531 (10) | C202—C203 | 1.396 (12) |
C70—C71 | 1.532 (10) | C203—C204 | 1.373 (14) |
C70—C72 | 1.534 (11) | C204—C205 | 1.363 (14) |
C73—C75 | 1.512 (11) | C207—C212 | 1.358 (12) |
C73—C74 | 1.530 (10) | C207—C208 | 1.375 (12) |
C76—C77 | 1.382 (12) | C208—C209 | 1.360 (13) |
C77—C78 | 1.365 (14) | C209—C210 | 1.400 (13) |
C78—C79 | 1.394 (13) | C212—C211 | 1.391 (13) |
C79—C80 | 1.393 (11) | C211—C210 | 1.390 (12) |
C1—Ga1—N1 | 120.1 (3) | C119—N3—C123 | 118.4 (6) |
C1—Ga1—Cl1 | 120.7 (2) | C119—N3—Ga3 | 121.2 (5) |
N1—Ga1—Cl1 | 96.65 (19) | C123—N3—Ga3 | 119.9 (6) |
C1—Ga1—Cl2 | 111.3 (2) | C85—C84—C89 | 118.9 (6) |
N1—Ga1—Cl2 | 97.5 (2) | C85—C84—Ga3 | 121.1 (5) |
Cl1—Ga1—Cl2 | 107.40 (8) | C89—C84—Ga3 | 119.7 (5) |
C41—N1—C37 | 117.9 (7) | C86—C85—C84 | 119.6 (7) |
C41—N1—Ga1 | 121.0 (6) | C86—C85—C96 | 115.0 (7) |
C37—N1—Ga1 | 121.1 (5) | C84—C85—C96 | 125.4 (6) |
C6—C1—C2 | 118.1 (6) | C87—C86—C85 | 121.6 (7) |
C6—C1—Ga1 | 122.3 (5) | C86—C87—C88 | 119.0 (7) |
C2—C1—Ga1 | 119.3 (5) | C87—C88—C89 | 121.7 (7) |
C3—C2—C1 | 119.5 (7) | C88—C89—C84 | 119.1 (7) |
C3—C2—C13 | 117.7 (7) | C88—C89—C90 | 116.6 (7) |
C1—C2—C13 | 122.4 (6) | C84—C89—C90 | 123.8 (6) |
C4—C3—C2 | 120.9 (7) | C91—C90—C95 | 119.5 (7) |
C5—C4—C3 | 119.5 (7) | C91—C90—C89 | 118.4 (7) |
C4—C5—C6 | 120.7 (7) | C95—C90—C89 | 121.8 (7) |
C1—C6—C5 | 121.2 (7) | C92—C91—C90 | 119.8 (7) |
C1—C6—C7 | 124.2 (6) | C92—C91—C111 | 118.5 (7) |
C5—C6—C7 | 114.5 (6) | C90—C91—C111 | 121.7 (7) |
C12—C7—C8 | 120.3 (7) | C93—C92—C91 | 121.6 (7) |
C12—C7—C6 | 120.3 (6) | C94—C93—C92 | 117.6 (8) |
C8—C7—C6 | 118.9 (7) | C94—C93—C108 | 122.5 (7) |
C9—C8—C7 | 118.4 (7) | C92—C93—C108 | 119.7 (7) |
C9—C8—C34 | 119.6 (7) | C93—C94—C95 | 123.6 (7) |
C7—C8—C34 | 121.9 (7) | C94—C95—C90 | 117.7 (7) |
C8—C9—C10 | 122.6 (7) | C94—C95—C105 | 120.6 (7) |
C11—C10—C9 | 118.0 (7) | C90—C95—C105 | 121.6 (7) |
C11—C10—C31 | 122.3 (7) | C101—C96—C97 | 120.3 (7) |
C9—C10—C31 | 119.5 (7) | C101—C96—C85 | 120.5 (6) |
C10—C11—C12 | 121.6 (7) | C97—C96—C85 | 118.8 (7) |
C7—C12—C11 | 119.1 (7) | C98—C97—C96 | 118.2 (7) |
C7—C12—C28 | 121.8 (7) | C98—C97—C114 | 120.4 (7) |
C11—C12—C28 | 119.0 (7) | C96—C97—C114 | 121.3 (7) |
C18—C13—C14 | 119.7 (7) | C99—C98—C97 | 121.5 (7) |
C18—C13—C2 | 118.9 (6) | C98—C99—C100 | 118.5 (7) |
C14—C13—C2 | 121.4 (7) | C98—C99—C117 | 118.5 (7) |
C15—C14—C13 | 118.6 (7) | C100—C99—C117 | 123.0 (7) |
C15—C14—C25 | 121.1 (7) | C101—C100—C99 | 122.2 (7) |
C13—C14—C25 | 120.3 (7) | C100—C101—C96 | 119.3 (7) |
C14—C15—C16 | 122.4 (7) | C100—C101—C102 | 119.0 (7) |
C17—C16—C15 | 117.6 (7) | C96—C101—C102 | 121.8 (7) |
C17—C16—C22 | 123.4 (7) | C104—C102—C101 | 113.7 (6) |
C15—C16—C22 | 118.9 (7) | C104—C102—C103 | 110.0 (6) |
C18—C17—C16 | 123.0 (7) | C101—C102—C103 | 110.6 (6) |
C17—C18—C13 | 118.5 (7) | C95—C105—C107 | 109.5 (7) |
C17—C18—C19 | 120.7 (7) | C95—C105—C106 | 112.2 (6) |
C13—C18—C19 | 120.8 (7) | C107—C105—C106 | 110.3 (7) |
C18—C19—C21 | 111.8 (6) | C93—C108—C109 | 114.5 (8) |
C18—C19—C20 | 110.1 (6) | C93—C108—C110 | 110.4 (7) |
C21—C19—C20 | 110.4 (6) | C109—C108—C110 | 109.2 (7) |
C16—C22—C24 | 113.6 (7) | C113—C111—C112 | 111.8 (7) |
C16—C22—C23 | 110.7 (7) | C113—C111—C91 | 110.1 (6) |
C24—C22—C23 | 108.7 (7) | C112—C111—C91 | 112.3 (6) |
C14—C25—C26 | 112.6 (6) | C97—C114—C116 | 111.1 (6) |
C14—C25—C27 | 109.9 (6) | C97—C114—C115 | 113.3 (6) |
C26—C25—C27 | 110.6 (6) | C116—C114—C115 | 109.6 (7) |
C30—C28—C29 | 109.8 (6) | C124—C117—C99 | 110.8 (6) |
C30—C28—C12 | 111.0 (6) | C124—C117—C118 | 109.6 (7) |
C29—C28—C12 | 113.4 (6) | C99—C117—C118 | 113.4 (6) |
C33—C31—C10 | 114.2 (7) | N3—C119—C120 | 122.4 (7) |
C33—C31—C32 | 110.5 (7) | C121—C120—C119 | 118.7 (8) |
C10—C31—C32 | 109.0 (6) | C122—C121—C120 | 120.2 (8) |
C8—C34—C36 | 114.9 (6) | C121—C122—C123 | 119.8 (8) |
C8—C34—C35 | 110.6 (6) | N3—C123—C122 | 120.5 (8) |
C36—C34—C35 | 108.9 (7) | C125—Ga4—N4 | 119.7 (3) |
N1—C37—C38 | 122.4 (8) | C125—Ga4—Cl8 | 121.2 (2) |
C37—C38—C39 | 119.1 (10) | N4—Ga4—Cl8 | 96.52 (18) |
C40—C39—C38 | 119.3 (9) | C125—Ga4—Cl7 | 110.4 (2) |
C39—C40—C41 | 118.0 (8) | N4—Ga4—Cl7 | 99.28 (19) |
N1—C41—C40 | 123.3 (9) | Cl8—Ga4—Cl7 | 106.90 (8) |
C43—Ga2—N2 | 119.9 (3) | C165—N4—C161 | 117.4 (7) |
C43—Ga2—Cl4 | 120.6 (2) | C165—N4—Ga4 | 120.6 (6) |
N2—Ga2—Cl4 | 96.44 (19) | C161—N4—Ga4 | 121.8 (5) |
C43—Ga2—Cl3 | 111.4 (2) | C130—C125—C126 | 119.4 (6) |
N2—Ga2—Cl3 | 97.84 (18) | C130—C125—Ga4 | 119.2 (5) |
Cl4—Ga2—Cl3 | 107.56 (8) | C126—C125—Ga4 | 120.0 (5) |
C80—N2—C76 | 117.6 (7) | C127—C126—C125 | 120.0 (7) |
C80—N2—Ga2 | 122.2 (5) | C127—C126—C137 | 118.0 (7) |
C76—N2—Ga2 | 119.5 (6) | C125—C126—C137 | 121.5 (6) |
C48—C43—C44 | 118.6 (6) | C128—C127—C126 | 120.3 (7) |
C48—C43—Ga2 | 121.0 (5) | C127—C128—C129 | 120.4 (7) |
C44—C43—Ga2 | 119.7 (5) | C128—C129—C130 | 120.3 (7) |
C45—C44—C43 | 119.7 (7) | C125—C130—C129 | 119.4 (7) |
C45—C44—C55 | 117.6 (7) | C125—C130—C131 | 126.3 (6) |
C43—C44—C55 | 122.2 (6) | C129—C130—C131 | 113.8 (6) |
C46—C45—C44 | 121.9 (7) | C132—C131—C136 | 119.4 (7) |
C45—C46—C47 | 119.0 (7) | C132—C131—C130 | 120.2 (7) |
C46—C47—C48 | 121.1 (7) | C136—C131—C130 | 119.7 (6) |
C43—C48—C47 | 119.5 (7) | C133—C132—C131 | 118.6 (7) |
C43—C48—C49 | 125.2 (6) | C133—C132—C152 | 120.2 (6) |
C47—C48—C49 | 115.1 (6) | C131—C132—C152 | 121.2 (7) |
C54—C49—C50 | 121.3 (7) | C134—C133—C132 | 122.7 (7) |
C54—C49—C48 | 118.9 (6) | C135—C134—C133 | 118.1 (7) |
C50—C49—C48 | 119.5 (7) | C135—C134—C155 | 122.0 (7) |
C51—C50—C49 | 118.3 (7) | C133—C134—C155 | 119.9 (7) |
C51—C50—C70 | 119.8 (7) | C134—C135—C136 | 122.1 (8) |
C49—C50—C70 | 121.8 (7) | C135—C136—C131 | 119.0 (7) |
C52—C51—C50 | 121.0 (7) | C135—C136—C158 | 119.7 (7) |
C51—C52—C53 | 118.9 (7) | C131—C136—C158 | 121.3 (7) |
C51—C52—C67 | 118.7 (7) | C142—C137—C138 | 120.3 (7) |
C53—C52—C67 | 122.4 (7) | C142—C137—C126 | 121.0 (7) |
C52—C53—C54 | 121.9 (7) | C138—C137—C126 | 118.7 (6) |
C49—C54—C53 | 118.5 (7) | C139—C138—C137 | 119.0 (7) |
C49—C54—C64 | 122.2 (7) | C139—C138—C149 | 119.8 (7) |
C53—C54—C64 | 119.2 (7) | C137—C138—C149 | 121.2 (7) |
C56—C55—C60 | 118.6 (7) | C138—C139—C140 | 121.9 (7) |
C56—C55—C44 | 120.0 (6) | C141—C140—C139 | 118.4 (7) |
C60—C55—C44 | 121.4 (6) | C141—C140—C146 | 122.4 (7) |
C57—C56—C55 | 120.3 (7) | C139—C140—C146 | 119.2 (7) |
C57—C56—C73 | 118.2 (7) | C140—C141—C142 | 121.5 (7) |
C55—C56—C73 | 121.5 (7) | C137—C142—C141 | 118.7 (7) |
C56—C57—C58 | 121.9 (7) | C137—C142—C143 | 121.0 (7) |
C59—C58—C57 | 117.3 (7) | C141—C142—C143 | 120.3 (7) |
C59—C58—C81 | 119.6 (7) | C142—C143—C144 | 112.6 (6) |
C57—C58—C81 | 123.0 (7) | C142—C143—C145 | 110.7 (6) |
C58—C59—C60 | 123.8 (7) | C144—C143—C145 | 110.7 (6) |
C59—C60—C55 | 118.1 (7) | C140—C146—C148 | 112.2 (7) |
C59—C60—C61 | 121.7 (7) | C140—C146—C147 | 109.6 (7) |
C55—C60—C61 | 120.2 (7) | C148—C146—C147 | 111.4 (7) |
C62—C61—C60 | 112.7 (6) | C138—C149—C150 | 112.5 (6) |
C62—C61—C63 | 110.2 (6) | C138—C149—C151 | 109.6 (7) |
C60—C61—C63 | 109.0 (6) | C150—C149—C151 | 110.2 (7) |
C54—C64—C66 | 111.0 (6) | C153—C152—C154 | 109.5 (7) |
C54—C64—C65 | 113.3 (6) | C153—C152—C132 | 113.9 (6) |
C66—C64—C65 | 108.5 (6) | C154—C152—C132 | 110.3 (6) |
C69—C67—C68 | 110.3 (7) | C156—C155—C134 | 113.9 (6) |
C69—C67—C52 | 113.0 (6) | C156—C155—C157 | 109.6 (7) |
C68—C67—C52 | 110.7 (7) | C134—C155—C157 | 110.8 (7) |
C50—C70—C71 | 113.8 (6) | C136—C158—C160 | 111.6 (6) |
C50—C70—C72 | 111.0 (6) | C136—C158—C159 | 111.2 (6) |
C71—C70—C72 | 109.2 (6) | C160—C158—C159 | 109.6 (7) |
C75—C73—C74 | 112.6 (6) | N4—C161—C162 | 122.8 (7) |
C75—C73—C56 | 109.8 (6) | C163—C162—C161 | 119.8 (8) |
C74—C73—C56 | 111.9 (6) | C162—C163—C164 | 118.4 (7) |
N2—C76—C77 | 122.1 (9) | C165—C164—C163 | 118.4 (7) |
C78—C77—C76 | 119.3 (8) | N4—C165—C164 | 123.1 (8) |
C77—C78—C79 | 120.2 (8) | C201—C200—C205 | 118.7 (9) |
C80—C79—C78 | 117.6 (9) | C202—C201—C200 | 121.3 (8) |
N2—C80—C79 | 123.3 (8) | C201—C202—C203 | 119.7 (9) |
C82—C81—C58 | 113.9 (7) | C204—C203—C202 | 119.6 (9) |
C82—C81—C83 | 109.1 (6) | C205—C204—C203 | 120.1 (8) |
C58—C81—C83 | 110.2 (7) | C204—C205—C200 | 120.6 (9) |
C84—Ga3—N3 | 120.6 (3) | C212—C207—C208 | 120.2 (8) |
C84—Ga3—Cl5 | 119.7 (2) | C209—C208—C207 | 121.3 (8) |
N3—Ga3—Cl5 | 97.36 (18) | C208—C209—C210 | 119.0 (8) |
C84—Ga3—Cl6 | 110.9 (2) | C207—C212—C211 | 120.4 (8) |
N3—Ga3—Cl6 | 97.13 (18) | C210—C211—C212 | 119.1 (8) |
Cl5—Ga3—Cl6 | 108.08 (9) | C211—C210—C209 | 120.0 (8) |
C1—Ga1—N1—C37 | −77.2 (6) | C77—C78—C79—C80 | 0.1 (13) |
N1—Ga1—C1—C2 | −149.6 (5) | C76—N2—C80—C79 | 0.5 (11) |
C1—C2—C13—C14 | −89.7 (8) | Ga2—N2—C80—C79 | 171.2 (6) |
C1—C6—C7—C8 | −83.8 (9) | C78—C79—C80—N2 | −0.5 (13) |
Cl1—Ga1—C1—C2 | −29.6 (6) | C59—C58—C81—C82 | 163.7 (7) |
Cl2—Ga1—C1—C2 | 97.6 (5) | C57—C58—C81—C82 | −20.3 (10) |
C43—Ga2—N2—C80 | 83.7 (6) | C59—C58—C81—C83 | −73.4 (9) |
N2—Ga2—C43—C44 | 147.1 (5) | C57—C58—C81—C83 | 102.7 (9) |
C43—C48—C49—C50 | 81.2 (9) | Cl5—Ga3—N3—C119 | −147.5 (5) |
C43—C44—C55—C60 | 90.7 (8) | Cl6—Ga3—N3—C119 | −38.2 (5) |
Cl4—Ga2—C43—C44 | 27.7 (6) | C84—Ga3—N3—C123 | −106.5 (6) |
Cl3—Ga2—C43—C44 | −99.7 (5) | Cl6—Ga3—N3—C123 | 134.0 (5) |
C84—Ga3—N3—C119 | 81.3 (6) | N3—Ga3—C84—C85 | −35.3 (7) |
N3—Ga3—C84—C89 | 150.9 (5) | Cl5—Ga3—C84—C85 | −156.0 (5) |
C84—C85—C96—C97 | 83.9 (9) | Cl6—Ga3—C84—C85 | 77.1 (6) |
C84—C89—C90—C95 | 94.2 (9) | C89—C84—C85—C86 | 2.5 (10) |
Cl5—Ga3—C84—C89 | 30.2 (6) | Ga3—C84—C85—C86 | −171.4 (5) |
Cl6—Ga3—C84—C89 | −96.7 (6) | C89—C84—C85—C96 | −176.1 (7) |
C125—Ga4—N4—C161 | 82.2 (6) | Ga3—C84—C85—C96 | 10.1 (10) |
N4—Ga4—C125—C126 | 150.2 (5) | C84—C85—C86—C87 | 0.9 (11) |
C125—C126—C137—C142 | 96.4 (8) | C96—C85—C86—C87 | 179.6 (7) |
C125—C130—C131—C132 | 78.2 (9) | C85—C86—C87—C88 | −2.9 (12) |
Cl7—Ga4—C125—C126 | −95.6 (5) | C86—C87—C88—C89 | 1.5 (12) |
Cl8—Ga4—C125—C126 | 30.4 (6) | C87—C88—C89—C84 | 1.8 (11) |
Cl1—Ga1—N1—C41 | −24.7 (6) | C87—C88—C89—C90 | −171.1 (7) |
Cl3—Ga2—N2—C80 | −36.5 (6) | C85—C84—C89—C88 | −3.8 (10) |
Cl5—Ga3—N3—C123 | 24.6 (5) | Ga3—C84—C89—C88 | 170.1 (5) |
Cl8—Ga4—N4—C165 | 27.9 (6) | C85—C84—C89—C90 | 168.6 (7) |
C1—Ga1—N1—C41 | 106.7 (6) | Ga3—C84—C89—C90 | −17.5 (10) |
Cl2—Ga1—N1—C41 | −133.3 (6) | C88—C89—C90—C91 | 81.5 (8) |
Cl1—Ga1—N1—C37 | 151.4 (6) | C84—C89—C90—C91 | −91.1 (9) |
Cl2—Ga1—N1—C37 | 42.8 (6) | C88—C89—C90—C95 | −93.2 (9) |
N1—Ga1—C1—C6 | 36.6 (7) | C95—C90—C91—C92 | −2.6 (11) |
Cl1—Ga1—C1—C6 | 156.6 (5) | C89—C90—C91—C92 | −177.4 (7) |
Cl2—Ga1—C1—C6 | −76.2 (6) | C95—C90—C91—C111 | 174.9 (7) |
C6—C1—C2—C3 | 1.1 (10) | C89—C90—C91—C111 | 0.0 (10) |
Ga1—C1—C2—C3 | −173.0 (5) | C90—C91—C92—C93 | 2.8 (11) |
C6—C1—C2—C13 | −171.3 (6) | C111—C91—C92—C93 | −174.8 (7) |
Ga1—C1—C2—C13 | 14.6 (9) | C91—C92—C93—C94 | −0.9 (11) |
C1—C2—C3—C4 | 0.2 (11) | C91—C92—C93—C108 | 174.7 (7) |
C13—C2—C3—C4 | 173.0 (7) | C92—C93—C94—C95 | −1.2 (12) |
C2—C3—C4—C5 | −1.9 (11) | C108—C93—C94—C95 | −176.7 (7) |
C3—C4—C5—C6 | 2.4 (11) | C93—C94—C95—C90 | 1.3 (12) |
C2—C1—C6—C5 | −0.6 (10) | C93—C94—C95—C105 | 179.8 (7) |
Ga1—C1—C6—C5 | 173.3 (5) | C91—C90—C95—C94 | 0.6 (10) |
C2—C1—C6—C7 | 175.9 (6) | C89—C90—C95—C94 | 175.3 (7) |
Ga1—C1—C6—C7 | −10.2 (10) | C91—C90—C95—C105 | −177.8 (7) |
C4—C5—C6—C1 | −1.1 (11) | C89—C90—C95—C105 | −3.2 (11) |
C4—C5—C6—C7 | −178.0 (7) | C86—C85—C96—C101 | 77.0 (9) |
C1—C6—C7—C12 | 103.7 (8) | C84—C85—C96—C101 | −104.3 (8) |
C5—C6—C7—C12 | −79.6 (8) | C86—C85—C96—C97 | −94.7 (8) |
C5—C6—C7—C8 | 93.0 (8) | C101—C96—C97—C98 | −1.7 (10) |
C12—C7—C8—C9 | 1.7 (10) | C85—C96—C97—C98 | 170.0 (6) |
C6—C7—C8—C9 | −170.9 (6) | C101—C96—C97—C114 | −178.8 (6) |
C12—C7—C8—C34 | 178.0 (7) | C85—C96—C97—C114 | −7.1 (10) |
C6—C7—C8—C34 | 5.4 (10) | C96—C97—C98—C99 | 0.1 (10) |
C7—C8—C9—C10 | −0.6 (11) | C114—C97—C98—C99 | 177.2 (6) |
C34—C8—C9—C10 | −177.0 (7) | C97—C98—C99—C100 | 2.1 (10) |
C8—C9—C10—C11 | −0.7 (11) | C97—C98—C99—C117 | −178.0 (6) |
C8—C9—C10—C31 | 175.3 (7) | C98—C99—C100—C101 | −2.8 (10) |
C9—C10—C11—C12 | 0.8 (11) | C117—C99—C100—C101 | 177.3 (6) |
C31—C10—C11—C12 | −175.0 (7) | C99—C100—C101—C96 | 1.2 (10) |
C8—C7—C12—C11 | −1.6 (10) | C99—C100—C101—C102 | −176.4 (6) |
C6—C7—C12—C11 | 170.9 (6) | C97—C96—C101—C100 | 1.1 (10) |
C8—C7—C12—C28 | −178.1 (6) | C85—C96—C101—C100 | −170.5 (6) |
C6—C7—C12—C28 | −5.6 (10) | C97—C96—C101—C102 | 178.6 (6) |
C10—C11—C12—C7 | 0.3 (11) | C85—C96—C101—C102 | 7.0 (10) |
C10—C11—C12—C28 | 176.9 (7) | C100—C101—C102—C104 | −48.7 (9) |
C3—C2—C13—C18 | −80.3 (8) | C96—C101—C102—C104 | 133.8 (7) |
C1—C2—C13—C18 | 92.2 (9) | C100—C101—C102—C103 | 75.6 (8) |
C3—C2—C13—C14 | 97.7 (8) | C96—C101—C102—C103 | −101.9 (8) |
C18—C13—C14—C15 | −2.6 (10) | C94—C95—C105—C107 | −73.5 (9) |
C2—C13—C14—C15 | 179.4 (6) | C90—C95—C105—C107 | 104.9 (9) |
C18—C13—C14—C25 | 174.7 (6) | C94—C95—C105—C106 | 49.4 (10) |
C2—C13—C14—C25 | −3.3 (10) | C90—C95—C105—C106 | −132.2 (8) |
C13—C14—C15—C16 | −0.8 (10) | C94—C93—C108—C109 | −42.5 (11) |
C25—C14—C15—C16 | −178.1 (6) | C92—C93—C108—C109 | 142.1 (8) |
C14—C15—C16—C17 | 3.3 (11) | C94—C93—C108—C110 | 81.3 (10) |
C14—C15—C16—C22 | −174.1 (7) | C92—C93—C108—C110 | −94.1 (9) |
C15—C16—C17—C18 | −2.6 (11) | C92—C91—C111—C113 | 67.9 (9) |
C22—C16—C17—C18 | 174.7 (7) | C90—C91—C111—C113 | −109.6 (8) |
C16—C17—C18—C13 | −0.7 (11) | C92—C91—C111—C112 | −57.4 (10) |
C16—C17—C18—C19 | 177.8 (7) | C90—C91—C111—C112 | 125.1 (8) |
C14—C13—C18—C17 | 3.3 (10) | C98—C97—C114—C116 | −89.8 (8) |
C2—C13—C18—C17 | −178.6 (6) | C96—C97—C114—C116 | 87.3 (9) |
C14—C13—C18—C19 | −175.2 (6) | C98—C97—C114—C115 | 34.2 (9) |
C2—C13—C18—C19 | 2.9 (10) | C96—C97—C114—C115 | −148.7 (7) |
C17—C18—C19—C21 | 56.9 (10) | C98—C99—C117—C124 | −86.8 (9) |
C13—C18—C19—C21 | −124.7 (7) | C100—C99—C117—C124 | 93.0 (8) |
C17—C18—C19—C20 | −66.3 (9) | C98—C99—C117—C118 | 149.4 (7) |
C13—C18—C19—C20 | 112.2 (8) | C100—C99—C117—C118 | −30.7 (10) |
C17—C16—C22—C24 | 26.7 (11) | C123—N3—C119—C120 | 1.7 (11) |
C15—C16—C22—C24 | −156.1 (7) | Ga3—N3—C119—C120 | 174.0 (6) |
C17—C16—C22—C23 | −96.0 (9) | N3—C119—C120—C121 | −1.8 (12) |
C15—C16—C22—C23 | 81.3 (9) | C119—C120—C121—C122 | 0.8 (12) |
C15—C14—C25—C26 | −39.1 (10) | C120—C121—C122—C123 | 0.2 (13) |
C13—C14—C25—C26 | 143.6 (7) | C119—N3—C123—C122 | −0.7 (11) |
C15—C14—C25—C27 | 84.6 (8) | Ga3—N3—C123—C122 | −173.1 (6) |
C13—C14—C25—C27 | −92.7 (8) | C121—C122—C123—N3 | −0.2 (13) |
C7—C12—C28—C30 | 102.5 (8) | C125—Ga4—N4—C165 | −103.8 (6) |
C11—C12—C28—C30 | −74.0 (8) | Cl7—Ga4—N4—C165 | 136.3 (5) |
C7—C12—C28—C29 | −133.3 (7) | Cl8—Ga4—N4—C161 | −146.1 (5) |
C11—C12—C28—C29 | 50.1 (9) | Cl7—Ga4—N4—C161 | −37.7 (6) |
C11—C10—C31—C33 | −20.1 (10) | N4—Ga4—C125—C130 | −43.5 (6) |
C9—C10—C31—C33 | 164.1 (7) | Cl8—Ga4—C125—C130 | −163.3 (5) |
C11—C10—C31—C32 | 104.0 (9) | Cl7—Ga4—C125—C130 | 70.7 (6) |
C9—C10—C31—C32 | −71.8 (9) | C130—C125—C126—C127 | 0.5 (10) |
C9—C8—C34—C36 | −35.3 (10) | Ga4—C125—C126—C127 | 166.7 (5) |
C7—C8—C34—C36 | 148.5 (7) | C130—C125—C126—C137 | 171.6 (7) |
C9—C8—C34—C35 | 88.5 (8) | Ga4—C125—C126—C137 | −22.1 (9) |
C7—C8—C34—C35 | −87.8 (9) | C125—C126—C127—C128 | −1.3 (11) |
C41—N1—C37—C38 | −0.5 (12) | C137—C126—C127—C128 | −172.8 (7) |
Ga1—N1—C37—C38 | −176.7 (7) | C126—C127—C128—C129 | 3.3 (12) |
N1—C37—C38—C39 | 0.5 (14) | C127—C128—C129—C130 | −4.4 (12) |
C37—C38—C39—C40 | 0.4 (14) | C126—C125—C130—C129 | −1.5 (10) |
C38—C39—C40—C41 | −1.3 (13) | Ga4—C125—C130—C129 | −167.9 (5) |
C37—N1—C41—C40 | −0.5 (11) | C126—C125—C130—C131 | −173.5 (7) |
Ga1—N1—C41—C40 | 175.7 (6) | Ga4—C125—C130—C131 | 20.1 (10) |
C39—C40—C41—N1 | 1.4 (12) | C128—C129—C130—C125 | 3.5 (11) |
Cl4—Ga2—N2—C80 | −145.3 (6) | C128—C129—C130—C131 | 176.5 (7) |
C43—Ga2—N2—C76 | −105.7 (6) | C129—C130—C131—C132 | −94.2 (8) |
Cl4—Ga2—N2—C76 | 25.3 (5) | C125—C130—C131—C136 | −111.5 (8) |
Cl3—Ga2—N2—C76 | 134.1 (5) | C129—C130—C131—C136 | 76.1 (8) |
N2—Ga2—C43—C48 | −41.9 (7) | C136—C131—C132—C133 | −2.2 (10) |
Cl4—Ga2—C43—C48 | −161.3 (5) | C130—C131—C132—C133 | 168.1 (6) |
Cl3—Ga2—C43—C48 | 71.3 (6) | C136—C131—C132—C152 | 179.9 (6) |
C48—C43—C44—C45 | 0.3 (10) | C130—C131—C132—C152 | −9.8 (10) |
Ga2—C43—C44—C45 | 171.5 (5) | C131—C132—C133—C134 | 0.4 (10) |
C48—C43—C44—C55 | 172.4 (7) | C152—C132—C133—C134 | 178.2 (6) |
Ga2—C43—C44—C55 | −16.4 (9) | C132—C133—C134—C135 | 2.9 (10) |
C43—C44—C45—C46 | −0.5 (11) | C132—C133—C134—C155 | −178.3 (6) |
C55—C44—C45—C46 | −172.9 (7) | C133—C134—C135—C136 | −4.4 (10) |
C44—C45—C46—C47 | 2.6 (12) | C155—C134—C135—C136 | 176.9 (6) |
C45—C46—C47—C48 | −4.6 (11) | C134—C135—C136—C131 | 2.5 (10) |
C44—C43—C48—C47 | −2.2 (10) | C134—C135—C136—C158 | −177.0 (6) |
Ga2—C43—C48—C47 | −173.3 (5) | C132—C131—C136—C135 | 0.9 (10) |
C44—C43—C48—C49 | −176.7 (7) | C130—C131—C136—C135 | −169.5 (6) |
Ga2—C43—C48—C49 | 12.2 (10) | C132—C131—C136—C158 | −179.6 (6) |
C46—C47—C48—C43 | 4.4 (11) | C130—C131—C136—C158 | 10.1 (10) |
C46—C47—C48—C49 | 179.5 (7) | C127—C126—C137—C142 | −92.2 (8) |
C43—C48—C49—C54 | −106.1 (8) | C127—C126—C137—C138 | 87.0 (8) |
C47—C48—C49—C54 | 79.2 (8) | C125—C126—C137—C138 | −84.3 (9) |
C47—C48—C49—C50 | −93.5 (8) | C142—C137—C138—C139 | −5.1 (10) |
C54—C49—C50—C51 | −1.6 (10) | C126—C137—C138—C139 | 175.6 (6) |
C48—C49—C50—C51 | 170.9 (6) | C142—C137—C138—C149 | 172.2 (6) |
C54—C49—C50—C70 | −178.6 (6) | C126—C137—C138—C149 | −7.0 (10) |
C48—C49—C50—C70 | −6.0 (10) | C137—C138—C139—C140 | 2.2 (11) |
C49—C50—C51—C52 | 0.0 (10) | C149—C138—C139—C140 | −175.1 (7) |
C70—C50—C51—C52 | 177.0 (6) | C138—C139—C140—C141 | 2.8 (11) |
C50—C51—C52—C53 | 2.7 (11) | C138—C139—C140—C146 | −175.4 (7) |
C50—C51—C52—C67 | −178.7 (6) | C139—C140—C141—C142 | −5.0 (11) |
C51—C52—C53—C54 | −3.9 (11) | C146—C140—C141—C142 | 173.1 (7) |
C67—C52—C53—C54 | 177.6 (6) | C138—C137—C142—C141 | 3.0 (10) |
C50—C49—C54—C53 | 0.4 (10) | C126—C137—C142—C141 | −177.8 (6) |
C48—C49—C54—C53 | −172.1 (6) | C138—C137—C142—C143 | −174.8 (6) |
C50—C49—C54—C64 | 177.0 (6) | C126—C137—C142—C143 | 4.5 (10) |
C48—C49—C54—C64 | 4.4 (10) | C140—C141—C142—C137 | 2.1 (11) |
C52—C53—C54—C49 | 2.4 (10) | C140—C141—C142—C143 | 179.9 (7) |
C52—C53—C54—C64 | −174.3 (6) | C137—C142—C143—C144 | −138.3 (7) |
C45—C44—C55—C56 | 81.4 (8) | C141—C142—C143—C144 | 44.0 (10) |
C43—C44—C55—C56 | −90.8 (9) | C137—C142—C143—C145 | 97.2 (8) |
C45—C44—C55—C60 | −97.1 (8) | C141—C142—C143—C145 | −80.5 (8) |
C60—C55—C56—C57 | −3.2 (10) | C141—C140—C146—C148 | 61.5 (10) |
C44—C55—C56—C57 | 178.3 (6) | C139—C140—C146—C148 | −120.4 (8) |
C60—C55—C56—C73 | 176.0 (6) | C141—C140—C146—C147 | −62.7 (10) |
C44—C55—C56—C73 | −2.5 (10) | C139—C140—C146—C147 | 115.3 (8) |
C55—C56—C57—C58 | 2.5 (11) | C139—C138—C149—C150 | −55.7 (10) |
C73—C56—C57—C58 | −176.7 (6) | C137—C138—C149—C150 | 127.0 (8) |
C56—C57—C58—C59 | 0.1 (11) | C139—C138—C149—C151 | 67.3 (9) |
C56—C57—C58—C81 | −176.1 (7) | C137—C138—C149—C151 | −110.0 (8) |
C57—C58—C59—C60 | −1.9 (11) | C133—C132—C152—C153 | 32.7 (9) |
C81—C58—C59—C60 | 174.4 (7) | C131—C132—C152—C153 | −149.5 (7) |
C58—C59—C60—C55 | 1.1 (11) | C133—C132—C152—C154 | −90.9 (8) |
C58—C59—C60—C61 | 179.5 (7) | C131—C132—C152—C154 | 87.0 (8) |
C56—C55—C60—C59 | 1.5 (10) | C135—C134—C155—C156 | −34.1 (10) |
C44—C55—C60—C59 | 180.0 (7) | C133—C134—C155—C156 | 147.2 (7) |
C56—C55—C60—C61 | −176.9 (6) | C135—C134—C155—C157 | 89.9 (9) |
C44—C55—C60—C61 | 1.6 (10) | C133—C134—C155—C157 | −88.8 (9) |
C59—C60—C61—C62 | 42.4 (10) | C135—C136—C158—C160 | −48.6 (9) |
C55—C60—C61—C62 | −139.3 (7) | C131—C136—C158—C160 | 131.8 (7) |
C59—C60—C61—C63 | −80.3 (9) | C135—C136—C158—C159 | 74.1 (8) |
C55—C60—C61—C63 | 98.0 (8) | C131—C136—C158—C159 | −105.5 (8) |
C49—C54—C64—C66 | −102.7 (8) | C165—N4—C161—C162 | 0.6 (11) |
C53—C54—C64—C66 | 73.8 (8) | Ga4—N4—C161—C162 | 174.8 (6) |
C49—C54—C64—C65 | 134.9 (7) | N4—C161—C162—C163 | −0.2 (12) |
C53—C54—C64—C65 | −48.6 (9) | C161—C162—C163—C164 | −0.2 (12) |
C51—C52—C67—C69 | 158.5 (7) | C162—C163—C164—C165 | 0.2 (12) |
C53—C52—C67—C69 | −22.9 (10) | C161—N4—C165—C164 | −0.6 (11) |
C51—C52—C67—C68 | −77.1 (9) | Ga4—N4—C165—C164 | −174.8 (6) |
C53—C52—C67—C68 | 101.4 (8) | C163—C164—C165—N4 | 0.3 (12) |
C51—C50—C70—C71 | 32.0 (9) | C205—C200—C201—C202 | 1.6 (15) |
C49—C50—C70—C71 | −151.0 (7) | C200—C201—C202—C203 | −1.2 (16) |
C51—C50—C70—C72 | −91.6 (8) | C201—C202—C203—C204 | 0.2 (16) |
C49—C50—C70—C72 | 85.3 (9) | C202—C203—C204—C205 | 0.3 (16) |
C57—C56—C73—C75 | 65.7 (8) | C203—C204—C205—C200 | 0.1 (16) |
C55—C56—C73—C75 | −113.5 (8) | C201—C200—C205—C204 | −1.1 (15) |
C57—C56—C73—C74 | −60.0 (9) | C212—C207—C208—C209 | 2.0 (15) |
C55—C56—C73—C74 | 120.7 (8) | C207—C208—C209—C210 | −2.7 (15) |
C80—N2—C76—C77 | −0.1 (11) | C208—C207—C212—C211 | −0.9 (15) |
Ga2—N2—C76—C77 | −171.1 (6) | C207—C212—C211—C210 | 0.6 (15) |
N2—C76—C77—C78 | −0.2 (13) | C212—C211—C210—C209 | −1.4 (15) |
C76—C77—C78—C79 | 0.2 (13) | C208—C209—C210—C211 | 2.4 (15) |
Experimental details
Crystal data | |
Chemical formula | [GaCl2(C36H49)(C5H5N)]·0.5C6H6 |
Mr | 740.52 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 90 |
a, b, c (Å) | 24.334 (2), 20.954 (2), 32.936 (3) |
β (°) | 104.706 (2) |
V (Å3) | 16244 (3) |
Z | 16 |
Radiation type | Mo Kα |
µ (mm−1) | 0.84 |
Crystal size (mm) | 0.52 × 0.25 × 0.07 |
Data collection | |
Diffractometer | Bruker SMART 1000 diffractometer |
Absorption correction | Empirical (using intensity measurements) (SADABS; Sheldrick, 1998a) |
Tmin, Tmax | 0.670, 0.944 |
No. of measured, independent and observed [I > 2σ(I)'] reflections | 163360, 28585, 13485 |
Rint | 0.137 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.078, 0.228, 1.13 |
No. of reflections | 28585 |
No. of parameters | 1777 |
No. of restraints | 36 |
H-atom treatment | H-atom parameters constrained |
w = 1/[σ2(Fo2) + (0.0626P)2 + 88.0236P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (e Å−3) | 1.02, −1.38 |
Computer programs: SMART (Bruker, 1997), SMART, SAINT-Plus (Bruker, 1998), SHELXTL (Sheldrick, 1998), SHELXTL.
Ga1—Cl1 | 2.187 (2) | Ga3—Cl5 | 2.179 (2) |
Ga1—Cl2 | 2.212 (2) | Ga3—Cl6 | 2.204 (2) |
Ga1—N1 | 2.040 (7) | Ga3—N3 | 2.032 (6) |
Ga1—C1 | 1.980 (7) | Ga3—C84 | 1.979 (7) |
Ga2—Cl3 | 2.205 (2) | Ga4—Cl7 | 2.209 (2) |
Ga2—Cl4 | 2.184 (2) | Ga4—Cl8 | 2.183 (2) |
Ga2—N2 | 2.034 (6) | Ga4—N4 | 2.028 (6) |
Ga2—C43 | 1.983 (7) | Ga4—C125 | 1.981 (6) |
C1—Ga1—N1 | 120.1 (3) | C84—Ga3—N3 | 120.6 (3) |
C1—Ga1—Cl1 | 120.7 (2) | C84—Ga3—Cl5 | 119.7 (2) |
N1—Ga1—Cl1 | 96.65 (19) | N3—Ga3—Cl5 | 97.36 (18) |
C1—Ga1—Cl2 | 111.3 (2) | C84—Ga3—Cl6 | 110.9 (2) |
N1—Ga1—Cl2 | 97.5 (2) | N3—Ga3—Cl6 | 97.13 (18) |
Cl1—Ga1—Cl2 | 107.40 (8) | Cl5—Ga3—Cl6 | 108.08 (9) |
C43—Ga2—N2 | 119.9 (3) | C125—Ga4—N4 | 119.7 (3) |
C43—Ga2—Cl4 | 120.6 (2) | C125—Ga4—Cl8 | 121.2 (2) |
N2—Ga2—Cl4 | 96.44 (19) | N4—Ga4—Cl8 | 96.52 (18) |
C43—Ga2—Cl3 | 111.4 (2) | C125—Ga4—Cl7 | 110.4 (2) |
N2—Ga2—Cl3 | 97.84 (18) | N4—Ga4—Cl7 | 99.28 (19) |
Cl4—Ga2—Cl3 | 107.56 (8) | Cl8—Ga4—Cl7 | 106.90 (8) |
C1—Ga1—N1—C37 | −77.2 (6) | C84—Ga3—N3—C119 | 81.3 (6) |
N1—Ga1—C1—C2 | −149.6 (5) | N3—Ga3—C84—C89 | 150.9 (5) |
C1—C2—C13—C14 | −89.7 (8) | C84—C85—C96—C97 | 83.9 (9) |
C1—C6—C7—C8 | −83.8 (9) | C84—C89—C90—C95 | 94.2 (9) |
Cl1—Ga1—C1—C2 | −29.6 (6) | Cl5—Ga3—C84—C89 | 30.2 (6) |
Cl2—Ga1—C1—C2 | 97.6 (5) | Cl6—Ga3—C84—C89 | −96.7 (6) |
C43—Ga2—N2—C80 | 83.7 (6) | C125—Ga4—N4—C161 | 82.2 (6) |
N2—Ga2—C43—C44 | 147.1 (5) | N4—Ga4—C125—C126 | 150.2 (5) |
C43—C48—C49—C50 | 81.2 (9) | C125—C126—C137—C142 | 96.4 (8) |
C43—C44—C55—C60 | 90.7 (8) | C125—C130—C131—C132 | 78.2 (9) |
Cl4—Ga2—C43—C44 | 27.7 (6) | Cl7—Ga4—C125—C126 | −95.6 (5) |
Cl3—Ga2—C43—C44 | −99.7 (5) | Cl8—Ga4—C125—C126 | 30.4 (6) |
First moleculea | Second moleculea | Invertedb | Weighted r.m.s.fit value (Å) |
Ga2 | Ga1 | y | 0.1004 |
Ga3 | Ga1 | y | 0.1034 |
Ga4 | Ga1 | y | 0.1254 |
Ga3 | Ga2 | n | 0.1443 |
Ga4 | Ga2 | n | 0.1284 |
Ga4 | Ga3 | n | 0.1311 |
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. |
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.