Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768110011237/hw5009sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768110011237/hw5009Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768110011237/hw5009sup3.pdf |
CCDC reference: 782725
Data collection: Bruker SMART; cell refinement: Bruker SMART; data reduction: Bruker SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Bruker SHELXTL; software used to prepare material for publication: Bruker SHELXTL.
C24H86F7Ga14N8O72P16Zn2 | Dx = 2.385 Mg m−3 |
Mr = 3374.35 | Synchrotron radiation, λ = 0.67870 Å |
Orthorhombic, P21212 | Cell parameters from 9284 reflections |
a = 24.814 (13) Å | θ = 3.2–30.9° |
b = 18.458 (5) Å | µ = 4.85 mm−1 |
c = 10.2575 (18) Å | T = 293 K |
V = 4698 (3) Å3 | Needle, colourless |
Z = 2 | 0.45 × 0.07 × 0.05 mm |
F(000) = 3318 |
CCD area detector diffractometer | 7609 independent reflections |
Radiation source: fine-focus sealed tube | 7569 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
phi and ω scans | θmax = 23.8°, θmin = 1.9° |
Absorption correction: multi-scan SADABS | h = −29→29 |
Tmin = 0.715, Tmax = 1.000 | k = −21→21 |
32739 measured reflections | l = −12→12 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.037 | H-atom parameters constrained |
wR(F2) = 0.094 | w = 1/[σ2(Fo2) + (0.0324P)2 + 22.1817P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
7609 reflections | Δρmax = 1.01 e Å−3 |
668 parameters | Δρmin = −0.72 e Å−3 |
213 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.048 (10) |
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 | Occ. (<1) | |
Ga1 | 0.43770 (3) | 0.91761 (3) | 0.11401 (6) | 0.02458 (16) | |
Ga2 | 0.16309 (18) | 0.65642 (16) | 0.0460 (19) | 0.022 (2) | 0.38 (3) |
Ga2B | 0.15727 (17) | 0.65390 (14) | 0.1020 (11) | 0.0260 (9) | 0.62 (3) |
Ga3 | 0.55938 (3) | 0.92899 (3) | 0.38085 (7) | 0.02264 (16) | |
Ga4 | 0.26320 (2) | 0.58636 (3) | 0.39838 (5) | 0.01516 (14) | |
Ga5 | 0.34554 (3) | 0.82949 (3) | 0.59191 (7) | 0.02523 (17) | |
Ga6 | 0.25900 (2) | 0.39540 (3) | 0.10200 (5) | 0.01480 (14) | |
Ga7 | 0.22512 (2) | 0.20562 (3) | 0.07966 (6) | 0.01686 (15) | |
Ga8 | 0.23092 (2) | 0.77514 (3) | 0.42295 (6) | 0.01677 (15) | |
P1 | 0.26680 (6) | 0.56748 (7) | 0.10470 (14) | 0.0195 (3) | |
P2 | 0.43742 (5) | 0.90546 (7) | 0.41625 (14) | 0.0172 (3) | |
P3 | 0.06402 (6) | 0.58568 (7) | −0.08163 (14) | 0.0183 (3) | |
P4 | 0.23474 (6) | 0.91363 (7) | 0.60555 (13) | 0.0178 (3) | |
P5 | 0.14007 (6) | 0.33409 (8) | 0.09212 (15) | 0.0194 (3) | |
P6 | 0.14442 (6) | 0.64817 (8) | 0.41824 (16) | 0.0215 (3) | |
P7 | 0.29866 (6) | 0.68301 (7) | 0.62347 (13) | 0.0187 (3) | |
P8 | 0.20739 (6) | 0.79777 (7) | 0.12466 (14) | 0.0183 (3) | |
F1 | 0.25462 (15) | 0.29102 (18) | 0.1663 (3) | 0.0256 (8) | |
F2 | 0.26128 (15) | 0.69063 (17) | 0.3344 (3) | 0.0236 (7) | |
F3 | 0.30635 (15) | 0.8148 (2) | 0.4198 (4) | 0.0342 (8) | |
F4 | 0.5000 | 1.0000 | 0.2595 (5) | 0.0459 (16) | |
O1 | 0.20736 (19) | 0.5875 (2) | 0.1325 (5) | 0.0312 (10) | |
O2 | 0.29541 (18) | 0.5672 (2) | 0.2385 (4) | 0.0254 (9) | |
O3 | 0.26810 (18) | 0.4925 (2) | 0.0409 (4) | 0.0242 (9) | |
O4 | 0.29652 (16) | 0.6213 (2) | 0.0174 (4) | 0.0200 (8) | |
O5 | 0.49610 (18) | 0.9060 (3) | 0.4655 (4) | 0.0292 (10) | |
O6 | 0.41230 (16) | 0.9816 (2) | 0.4199 (5) | 0.0257 (9) | |
O7 | 0.43475 (19) | 0.8740 (2) | 0.2769 (4) | 0.0260 (9) | |
O8 | 0.40774 (19) | 0.8554 (2) | 0.5074 (4) | 0.0291 (10) | |
O9 | 0.09528 (19) | 0.6336 (3) | 0.0121 (4) | 0.0312 (10) | |
O10 | 0.57113 (18) | 0.8843 (2) | 0.2208 (4) | 0.0263 (9) | |
O11 | 0.41383 (18) | 1.0079 (2) | 0.0739 (5) | 0.0328 (10) | |
O12 | 0.50503 (19) | 0.9089 (3) | 0.0375 (4) | 0.0323 (11) | |
O13 | 0.20666 (16) | 0.8584 (2) | 0.5192 (4) | 0.0198 (8) | |
O14 | 0.29493 (18) | 0.8975 (2) | 0.6318 (4) | 0.0293 (10) | |
O15 | 0.27086 (18) | 0.4883 (2) | 0.4584 (4) | 0.0216 (8) | |
O16 | 0.29327 (18) | 0.4122 (2) | 0.2586 (4) | 0.0239 (9) | |
O17 | 0.15640 (17) | 0.2553 (2) | 0.0686 (4) | 0.0259 (9) | |
O18 | 0.40612 (18) | 0.8504 (2) | 0.0026 (5) | 0.0317 (11) | |
O19 | 0.37986 (17) | 0.8454 (2) | 0.7668 (4) | 0.0248 (9) | |
O20 | 0.18590 (15) | 0.3888 (2) | 0.0622 (4) | 0.0200 (8) | |
O21 | 0.19043 (15) | 0.5936 (2) | 0.4410 (4) | 0.0198 (8) | |
O22 | 0.16131 (16) | 0.7274 (2) | 0.4282 (4) | 0.0249 (9) | |
O23 | 0.1208 (2) | 0.6353 (3) | 0.2792 (5) | 0.0416 (13) | |
O24 | 0.6016 (2) | 0.8647 (3) | 0.4770 (6) | 0.0430 (13) | |
O25 | 0.34919 (18) | 0.7306 (2) | 0.6110 (4) | 0.0269 (9) | |
O26 | 0.24858 (17) | 0.7257 (2) | 0.5840 (4) | 0.0244 (9) | |
O27 | 0.30702 (17) | 0.6157 (2) | 0.5358 (4) | 0.0206 (8) | |
O28 | 0.2076 (2) | 0.1560 (2) | 0.2363 (4) | 0.0282 (10) | |
O29 | 0.21565 (18) | 0.8258 (2) | 0.2644 (4) | 0.0243 (9) | |
O30 | 0.15622 (18) | 0.7514 (2) | 0.1165 (4) | 0.0297 (10) | |
O31 | 0.30132 (17) | 0.3642 (2) | −0.0368 (4) | 0.0236 (9) | |
O32 | 0.24364 (17) | 0.2532 (2) | −0.0819 (4) | 0.0252 (9) | |
O33 | 0.19833 (16) | 0.6684 (2) | −0.0900 (5) | 0.0321 (10) | |
O34 | 0.1938 (3) | 0.5529 (4) | 0.7218 (6) | 0.073 (2) | |
O35 | 0.3244 (5) | 0.9204 (5) | 0.2051 (9) | 0.115 (3) | |
O36 | 0.0973 (8) | 0.4942 (5) | 0.2424 (11) | 0.143 (5) | |
N1 | 0.1900 (4) | 0.9858 (4) | 0.2574 (9) | 0.069 (2) | |
H1A | 0.2121 | 1.0033 | 0.1969 | 0.103* | |
H1B | 0.1956 | 0.9385 | 0.2666 | 0.103* | |
H1C | 0.1962 | 1.0081 | 0.3329 | 0.103* | |
N2 | 0.0022 (3) | 0.6630 (6) | 0.2420 (11) | 0.092 (4) | |
H2A | −0.0053 | 0.6371 | 0.1711 | 0.138* | |
H2B | −0.0229 | 0.6549 | 0.3024 | 0.138* | |
H2C | 0.0343 | 0.6501 | 0.2728 | 0.138* | |
C1 | 0.1363 (5) | 0.9979 (8) | 0.2192 (19) | 0.135 (4) | |
H1D | 0.1341 | 1.0494 | 0.2013 | 0.162* | |
H1E | 0.1327 | 0.9740 | 0.1355 | 0.162* | |
C2 | 0.0888 (7) | 0.9813 (10) | 0.287 (2) | 0.167 (5) | |
H2D | 0.0601 | 1.0131 | 0.2572 | 0.200* | |
H2E | 0.0941 | 0.9896 | 0.3791 | 0.200* | |
C3 | 0.0719 (8) | 0.9004 (11) | 0.264 (3) | 0.195 (5) | |
H3A | 0.0955 | 0.8722 | 0.3193 | 0.234* | |
H3B | 0.0828 | 0.8896 | 0.1749 | 0.234* | |
C4 | 0.0145 (8) | 0.8650 (10) | 0.279 (3) | 0.185 (5) | |
H4A | −0.0057 | 0.8689 | 0.1985 | 0.222* | |
H4B | −0.0056 | 0.8891 | 0.3478 | 0.222* | |
C5 | 0.0243 (9) | 0.7821 (9) | 0.316 (2) | 0.177 (5) | |
H5A | 0.0624 | 0.7724 | 0.3263 | 0.212* | |
H5B | 0.0058 | 0.7697 | 0.3958 | 0.212* | |
C6 | 0.0028 (8) | 0.7411 (10) | 0.208 (2) | 0.161 (5) | |
H6A | 0.0249 | 0.7487 | 0.1313 | 0.193* | |
H6B | −0.0335 | 0.7573 | 0.1888 | 0.193* | |
N3 | 0.1413 (3) | 0.7541 (4) | 0.7151 (8) | 0.0562 (17) | |
H3C | 0.1657 | 0.7369 | 0.7707 | 0.084* | |
H3D | 0.1577 | 0.7814 | 0.6554 | 0.084* | |
H3E | 0.1246 | 0.7174 | 0.6761 | 0.084* | |
C7A | 0.1021 (9) | 0.7979 (14) | 0.786 (3) | 0.077 (2) | 0.483 (15) |
H7A1 | 0.1210 | 0.8391 | 0.8227 | 0.092* | 0.483 (15) |
H7A2 | 0.0887 | 0.7692 | 0.8580 | 0.092* | 0.483 (15) |
C8A | 0.0532 (9) | 0.8270 (13) | 0.710 (2) | 0.089 (2) | 0.483 (15) |
H8A1 | 0.0291 | 0.7879 | 0.6857 | 0.107* | 0.483 (15) |
H8A2 | 0.0645 | 0.8525 | 0.6322 | 0.107* | 0.483 (15) |
C7B | 0.0989 (9) | 0.8068 (13) | 0.713 (2) | 0.077 (2) | 0.517 (15) |
H7B1 | 0.0706 | 0.7887 | 0.6561 | 0.092* | 0.517 (15) |
H7B2 | 0.1130 | 0.8506 | 0.6731 | 0.092* | 0.517 (15) |
C8B | 0.0729 (8) | 0.8277 (13) | 0.845 (2) | 0.089 (2) | 0.517 (15) |
H8B1 | 0.0988 | 0.8522 | 0.9005 | 0.107* | 0.517 (15) |
H8B2 | 0.0597 | 0.7850 | 0.8900 | 0.107* | 0.517 (15) |
C9 | 0.0250 (5) | 0.8799 (8) | 0.8083 (15) | 0.106 (3) | |
H9A | 0.0140 | 0.8575 | 0.8896 | 0.127* | |
H9B | 0.0444 | 0.9247 | 0.8233 | 0.127* | |
C10 | −0.0176 (5) | 0.8853 (9) | 0.7115 (17) | 0.116 (3) | |
H10A | −0.0081 | 0.8691 | 0.6245 | 0.139* | |
H10B | −0.0374 | 0.9306 | 0.7110 | 0.139* | |
C11A | −0.0404 (7) | 0.8246 (14) | 0.806 (3) | 0.110 (4) | 0.50 |
H11A | −0.0214 | 0.7793 | 0.7929 | 0.132* | 0.50 |
H11B | −0.0362 | 0.8391 | 0.8965 | 0.132* | 0.50 |
C11B | −0.0652 (9) | 0.8367 (15) | 0.658 (2) | 0.115 (4) | 0.50 |
H11C | −0.0877 | 0.8638 | 0.5977 | 0.137* | 0.50 |
H11D | −0.0514 | 0.7940 | 0.6139 | 0.137* | 0.50 |
C12 | −0.0952 (3) | 0.8169 (4) | 0.7748 (7) | 0.107 (3) | |
H12A | −0.0954 | 0.8296 | 0.6830 | 0.129* | |
H12B | −0.1109 | 0.8586 | 0.8182 | 0.129* | |
N4 | −0.1376 (3) | 0.7662 (4) | 0.7816 (7) | 0.0588 (19) | |
H4C | −0.1511 | 0.7641 | 0.8686 | 0.088* | |
H4D | −0.1660 | 0.7811 | 0.7249 | 0.088* | |
H4E | −0.1253 | 0.7198 | 0.7563 | 0.088* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ga1 | 0.0388 (4) | 0.0174 (3) | 0.0176 (3) | 0.0014 (3) | 0.0007 (3) | 0.0002 (2) |
Ga2 | 0.0208 (12) | 0.0132 (10) | 0.032 (5) | −0.0034 (7) | −0.0039 (16) | 0.0011 (13) |
Ga2B | 0.0319 (8) | 0.0213 (7) | 0.025 (3) | 0.0007 (5) | −0.0046 (12) | −0.0020 (9) |
Ga3 | 0.0284 (3) | 0.0161 (3) | 0.0234 (3) | −0.0013 (2) | 0.0047 (3) | 0.0005 (2) |
Ga4 | 0.0220 (3) | 0.0125 (3) | 0.0110 (3) | −0.0015 (2) | 0.0003 (2) | −0.0011 (2) |
Ga5 | 0.0257 (3) | 0.0188 (3) | 0.0312 (4) | −0.0013 (2) | 0.0041 (3) | 0.0027 (3) |
Ga6 | 0.0205 (3) | 0.0125 (3) | 0.0114 (3) | 0.0008 (2) | 0.0005 (2) | −0.0014 (2) |
Ga7 | 0.0247 (3) | 0.0113 (3) | 0.0146 (3) | 0.0015 (2) | −0.0005 (2) | −0.0015 (2) |
Ga8 | 0.0259 (3) | 0.0123 (3) | 0.0121 (3) | −0.0001 (2) | −0.0004 (2) | −0.0002 (2) |
P1 | 0.0321 (7) | 0.0117 (6) | 0.0147 (7) | −0.0004 (6) | 0.0053 (6) | 0.0016 (5) |
P2 | 0.0179 (6) | 0.0174 (7) | 0.0162 (7) | 0.0015 (5) | 0.0019 (6) | −0.0005 (6) |
P3 | 0.0192 (6) | 0.0166 (6) | 0.0191 (7) | 0.0023 (5) | 0.0000 (6) | 0.0015 (6) |
P4 | 0.0292 (7) | 0.0101 (6) | 0.0140 (6) | 0.0009 (5) | −0.0022 (6) | −0.0005 (5) |
P5 | 0.0193 (6) | 0.0169 (7) | 0.0220 (7) | 0.0028 (5) | 0.0000 (6) | −0.0013 (6) |
P6 | 0.0197 (7) | 0.0153 (7) | 0.0295 (8) | −0.0015 (5) | −0.0020 (7) | −0.0038 (6) |
P7 | 0.0324 (8) | 0.0116 (6) | 0.0120 (6) | −0.0007 (6) | −0.0032 (6) | −0.0011 (5) |
P8 | 0.0296 (7) | 0.0135 (6) | 0.0118 (6) | −0.0006 (6) | 0.0022 (6) | 0.0021 (5) |
F1 | 0.036 (2) | 0.0189 (17) | 0.0213 (17) | −0.0022 (14) | −0.0030 (14) | 0.0006 (13) |
F2 | 0.0335 (18) | 0.0180 (16) | 0.0192 (16) | 0.0006 (14) | 0.0025 (14) | 0.0012 (13) |
F3 | 0.040 (2) | 0.0287 (19) | 0.034 (2) | −0.0038 (16) | −0.0022 (18) | −0.0035 (17) |
F4 | 0.039 (4) | 0.069 (5) | 0.030 (3) | −0.004 (3) | 0.000 | 0.000 |
O1 | 0.036 (2) | 0.027 (2) | 0.031 (2) | −0.0004 (19) | 0.0077 (19) | 0.0086 (19) |
O2 | 0.039 (2) | 0.021 (2) | 0.017 (2) | 0.0037 (18) | 0.0051 (18) | 0.0009 (17) |
O3 | 0.043 (2) | 0.0133 (19) | 0.0157 (19) | 0.0009 (18) | 0.0027 (18) | 0.0018 (15) |
O4 | 0.024 (2) | 0.017 (2) | 0.0185 (19) | 0.0004 (16) | 0.0034 (16) | 0.0083 (16) |
O5 | 0.025 (2) | 0.041 (3) | 0.021 (2) | 0.000 (2) | −0.0050 (18) | 0.0074 (19) |
O6 | 0.0234 (19) | 0.019 (2) | 0.035 (2) | 0.0024 (16) | 0.008 (2) | −0.0058 (18) |
O7 | 0.041 (3) | 0.020 (2) | 0.016 (2) | 0.0008 (19) | 0.0024 (18) | −0.0029 (16) |
O8 | 0.032 (2) | 0.030 (2) | 0.025 (2) | −0.0001 (19) | 0.0102 (19) | 0.0070 (19) |
O9 | 0.034 (3) | 0.030 (2) | 0.029 (2) | −0.003 (2) | −0.009 (2) | −0.006 (2) |
O10 | 0.036 (2) | 0.024 (2) | 0.019 (2) | 0.0032 (19) | −0.0019 (18) | 0.0019 (17) |
O11 | 0.033 (2) | 0.021 (2) | 0.045 (3) | −0.0054 (18) | −0.011 (2) | −0.002 (2) |
O12 | 0.027 (2) | 0.044 (3) | 0.026 (2) | 0.000 (2) | −0.0066 (18) | −0.006 (2) |
O13 | 0.028 (2) | 0.0155 (19) | 0.0161 (18) | −0.0006 (16) | −0.0058 (16) | −0.0029 (16) |
O14 | 0.036 (2) | 0.023 (2) | 0.029 (2) | 0.0008 (19) | −0.0082 (19) | −0.0084 (19) |
O15 | 0.039 (2) | 0.0079 (18) | 0.0178 (19) | −0.0013 (17) | −0.0015 (17) | 0.0001 (15) |
O16 | 0.036 (2) | 0.021 (2) | 0.0150 (19) | 0.0004 (17) | 0.0011 (17) | −0.0027 (16) |
O17 | 0.028 (2) | 0.018 (2) | 0.032 (2) | 0.0051 (17) | 0.0024 (19) | −0.0014 (17) |
O18 | 0.025 (2) | 0.025 (2) | 0.045 (3) | 0.0004 (18) | −0.011 (2) | −0.003 (2) |
O19 | 0.025 (2) | 0.029 (2) | 0.021 (2) | −0.0024 (17) | 0.0018 (17) | 0.0002 (18) |
O20 | 0.0211 (19) | 0.0200 (19) | 0.0188 (19) | 0.0008 (16) | −0.0010 (15) | 0.0016 (16) |
O21 | 0.0208 (19) | 0.0147 (19) | 0.024 (2) | −0.0003 (15) | 0.0007 (16) | 0.0017 (16) |
O22 | 0.027 (2) | 0.0159 (19) | 0.032 (2) | 0.0027 (16) | −0.0001 (19) | 0.0023 (18) |
O23 | 0.042 (3) | 0.039 (3) | 0.043 (3) | 0.011 (2) | −0.020 (2) | −0.014 (2) |
O24 | 0.031 (3) | 0.022 (2) | 0.076 (4) | 0.005 (2) | −0.022 (3) | 0.006 (2) |
O25 | 0.035 (2) | 0.0164 (19) | 0.029 (2) | −0.0050 (17) | −0.003 (2) | 0.0011 (18) |
O26 | 0.036 (2) | 0.0192 (19) | 0.0176 (19) | 0.0040 (17) | 0.0018 (18) | 0.0018 (16) |
O27 | 0.031 (2) | 0.0119 (18) | 0.0187 (19) | 0.0029 (16) | −0.0067 (17) | −0.0069 (16) |
O28 | 0.055 (3) | 0.016 (2) | 0.0129 (19) | −0.0032 (19) | −0.0031 (19) | −0.0015 (16) |
O29 | 0.046 (3) | 0.0145 (19) | 0.0126 (19) | 0.0026 (18) | 0.0019 (18) | −0.0002 (16) |
O30 | 0.036 (2) | 0.025 (2) | 0.029 (2) | −0.0056 (18) | 0.005 (2) | 0.0016 (19) |
O31 | 0.031 (2) | 0.017 (2) | 0.023 (2) | −0.0016 (17) | 0.0054 (17) | −0.0066 (17) |
O32 | 0.036 (2) | 0.023 (2) | 0.0162 (19) | −0.0062 (17) | 0.0020 (18) | −0.0007 (16) |
O33 | 0.024 (2) | 0.019 (2) | 0.054 (3) | −0.0018 (16) | −0.003 (2) | 0.004 (2) |
O34 | 0.091 (5) | 0.081 (5) | 0.048 (4) | −0.042 (4) | 0.012 (4) | −0.004 (3) |
O35 | 0.169 (8) | 0.090 (6) | 0.084 (5) | −0.021 (6) | −0.060 (6) | −0.003 (5) |
O36 | 0.192 (10) | 0.091 (7) | 0.145 (9) | −0.002 (6) | −0.008 (7) | −0.012 (7) |
N1 | 0.054 (4) | 0.058 (5) | 0.094 (6) | 0.003 (4) | −0.011 (4) | −0.042 (5) |
N2 | 0.058 (5) | 0.068 (5) | 0.149 (11) | 0.005 (4) | 0.012 (7) | −0.022 (6) |
C1 | 0.043 (5) | 0.127 (8) | 0.236 (12) | −0.003 (5) | −0.008 (6) | −0.058 (9) |
C2 | 0.080 (5) | 0.146 (8) | 0.275 (12) | −0.022 (6) | 0.022 (8) | −0.036 (10) |
C3 | 0.152 (8) | 0.135 (7) | 0.297 (13) | −0.031 (7) | 0.022 (10) | −0.019 (10) |
C4 | 0.163 (9) | 0.093 (6) | 0.300 (13) | −0.029 (7) | 0.018 (10) | −0.030 (9) |
C5 | 0.158 (10) | 0.089 (6) | 0.284 (13) | −0.016 (7) | −0.001 (10) | −0.044 (8) |
C6 | 0.148 (10) | 0.077 (6) | 0.258 (13) | −0.016 (8) | 0.006 (11) | −0.020 (8) |
N3 | 0.044 (3) | 0.051 (4) | 0.073 (5) | −0.012 (3) | −0.003 (3) | −0.013 (3) |
C7A | 0.058 (4) | 0.058 (4) | 0.115 (5) | −0.006 (3) | 0.016 (4) | −0.015 (5) |
C8A | 0.067 (4) | 0.071 (5) | 0.131 (5) | 0.001 (3) | 0.022 (4) | −0.014 (5) |
C7B | 0.058 (4) | 0.058 (4) | 0.115 (5) | −0.006 (3) | 0.016 (4) | −0.015 (5) |
C8B | 0.067 (4) | 0.071 (5) | 0.131 (5) | 0.001 (3) | 0.022 (4) | −0.014 (5) |
C9 | 0.078 (4) | 0.073 (5) | 0.167 (7) | 0.006 (3) | 0.031 (5) | −0.013 (5) |
C10 | 0.069 (5) | 0.086 (6) | 0.192 (9) | −0.002 (4) | 0.025 (5) | 0.011 (6) |
C11A | 0.069 (5) | 0.073 (7) | 0.186 (10) | −0.005 (5) | 0.014 (7) | 0.007 (7) |
C11B | 0.071 (6) | 0.082 (7) | 0.190 (10) | −0.012 (5) | 0.026 (5) | 0.016 (7) |
C12 | 0.069 (5) | 0.071 (6) | 0.182 (9) | −0.003 (4) | 0.019 (6) | 0.007 (7) |
N4 | 0.045 (4) | 0.075 (5) | 0.057 (4) | 0.006 (3) | −0.008 (3) | 0.014 (4) |
Ga1—O11 | 1.817 (5) | F4—Ga3i | 2.332 (3) |
Ga1—O12 | 1.853 (5) | O4—Ga7vii | 1.924 (4) |
Ga1—O7 | 1.856 (4) | O6—Ga3i | 1.838 (4) |
Ga1—O18 | 1.860 (5) | O10—P3viii | 1.541 (4) |
Ga2—O33 | 1.661 (19) | O11—P3vii | 1.539 (4) |
Ga2—O9 | 1.769 (6) | O12—P3viii | 1.535 (5) |
Ga2—O1 | 1.900 (9) | O15—P4v | 1.533 (4) |
Ga2—O30 | 1.904 (9) | O16—P4v | 1.558 (4) |
Ga2B—O1 | 1.773 (5) | O18—P5vii | 1.532 (5) |
Ga2B—O30 | 1.805 (5) | O19—P5iv | 1.543 (4) |
Ga2B—O9 | 1.832 (5) | O24—P6ix | 1.530 (5) |
Ga2B—O23 | 2.060 (13) | O28—P7v | 1.530 (4) |
Ga2B—O33 | 2.233 (12) | O31—P8ii | 1.538 (4) |
Ga3—O6i | 1.838 (4) | O32—P8ii | 1.531 (4) |
Ga3—O5 | 1.844 (5) | O33—Ga7vii | 2.023 (4) |
Ga3—O10 | 1.861 (4) | N1—C1 | 1.406 (17) |
Ga3—O24 | 1.865 (5) | N1—H1A | 0.8900 |
Ga3—F4 | 2.332 (3) | N1—H1B | 0.8900 |
Ga4—O2 | 1.858 (4) | N1—H1C | 0.8900 |
Ga4—O27 | 1.861 (4) | N2—C6 | 1.48 (2) |
Ga4—O21 | 1.863 (4) | N2—H2A | 0.8900 |
Ga4—O15 | 1.921 (4) | N2—H2B | 0.8900 |
Ga4—F2 | 2.034 (3) | N2—H2C | 0.8900 |
Ga5—O14 | 1.822 (5) | C1—C2 | 1.400 (17) |
Ga5—O8 | 1.834 (4) | C1—H1D | 0.9700 |
Ga5—O25 | 1.838 (4) | C1—H1E | 0.9700 |
Ga5—O19 | 2.007 (4) | C2—C3 | 1.569 (16) |
Ga5—F3 | 2.033 (4) | C2—H2D | 0.9700 |
Ga6—O16 | 1.844 (4) | C2—H2E | 0.9700 |
Ga6—O31 | 1.860 (4) | C3—C4 | 1.577 (16) |
Ga6—O20 | 1.863 (4) | C3—H3A | 0.9700 |
Ga6—O3 | 1.912 (4) | C3—H3B | 0.9700 |
Ga6—F1 | 2.039 (3) | C4—C5 | 1.594 (17) |
Ga7—O28 | 1.901 (4) | C4—H4A | 0.9700 |
Ga7—O4ii | 1.924 (4) | C4—H4B | 0.9700 |
Ga7—O32 | 1.932 (4) | C5—C6 | 1.438 (18) |
Ga7—O17 | 1.939 (4) | C5—H5A | 0.9700 |
Ga7—F1 | 1.952 (3) | C5—H5B | 0.9700 |
Ga7—O33ii | 2.023 (4) | C6—H6A | 0.9700 |
Ga8—O29 | 1.914 (4) | C6—H6B | 0.9700 |
Ga8—O13 | 1.923 (4) | N3—C7B | 1.43 (2) |
Ga8—O26 | 1.937 (4) | N3—C7A | 1.46 (3) |
Ga8—O22 | 1.940 (4) | N3—H3C | 0.8900 |
Ga8—F2 | 1.956 (3) | N3—H3D | 0.8900 |
Ga8—F3 | 2.010 (4) | N3—H3E | 0.8900 |
P1—O4 | 1.527 (4) | C7A—C8A | 1.536 (19) |
P1—O3 | 1.531 (4) | C7A—H7A1 | 0.9700 |
P1—O2 | 1.545 (5) | C7A—H7A2 | 0.9700 |
P1—O1 | 1.547 (5) | C8A—C9 | 1.566 (17) |
P2—O8 | 1.507 (4) | C8A—H8A1 | 0.9700 |
P2—O6 | 1.538 (4) | C8A—H8A2 | 0.9700 |
P2—O5 | 1.541 (5) | C7B—C8B | 1.551 (19) |
P2—O7 | 1.544 (4) | C7B—H7B1 | 0.9700 |
P3—O9 | 1.519 (5) | C7B—H7B2 | 0.9700 |
P3—O12iii | 1.536 (5) | C8B—C9 | 1.577 (17) |
P3—O11ii | 1.539 (4) | C8B—H8B1 | 0.9700 |
P3—O10iii | 1.541 (4) | C8B—H8B2 | 0.9700 |
P4—O13 | 1.520 (4) | C9—C10 | 1.453 (17) |
P4—O15iv | 1.533 (4) | C9—H9A | 0.9700 |
P4—O14 | 1.547 (5) | C9—H9B | 0.9700 |
P4—O16iv | 1.558 (4) | C10—C11B | 1.582 (18) |
P5—O17 | 1.529 (4) | C10—C11A | 1.586 (18) |
P5—O18ii | 1.532 (5) | C10—H10A | 0.9700 |
P5—O19v | 1.543 (4) | C10—H10B | 0.9700 |
P5—O20 | 1.551 (4) | C11A—C12 | 1.405 (17) |
P6—O22 | 1.524 (4) | C11A—H11A | 0.9700 |
P6—O24vi | 1.530 (5) | C11A—H11B | 0.9700 |
P6—O21 | 1.540 (4) | C11B—C12 | 1.458 (18) |
P6—O23 | 1.560 (5) | C11B—H11C | 0.9700 |
P7—O26 | 1.526 (4) | C11B—H11D | 0.9700 |
P7—O28iv | 1.530 (4) | C12—N4 | 1.4108 |
P7—O25 | 1.536 (4) | C12—H12A | 0.9700 |
P7—O27 | 1.548 (4) | C12—H12B | 0.9700 |
P8—O32vii | 1.531 (4) | N4—H4C | 0.9537 |
P8—O30 | 1.534 (5) | N4—H4D | 0.9538 |
P8—O29 | 1.538 (4) | N4—H4E | 0.9464 |
P8—O31vii | 1.538 (4) | ||
O11—Ga1—O12 | 106.1 (2) | P3vii—O11—Ga1 | 136.7 (3) |
O11—Ga1—O7 | 126.1 (2) | P3viii—O12—Ga1 | 136.8 (3) |
O12—Ga1—O7 | 112.3 (2) | P4—O13—Ga8 | 133.8 (3) |
O11—Ga1—O18 | 109.6 (2) | P4—O14—Ga5 | 139.4 (3) |
O12—Ga1—O18 | 93.5 (2) | P4v—O15—Ga4 | 134.5 (2) |
O7—Ga1—O18 | 104.3 (2) | P4v—O16—Ga6 | 125.2 (3) |
O33—Ga2—O9 | 111.6 (9) | P5—O17—Ga7 | 132.3 (3) |
O33—Ga2—O1 | 100.2 (4) | P5vii—O18—Ga1 | 146.7 (3) |
O9—Ga2—O1 | 118.8 (4) | P5iv—O19—Ga5 | 133.0 (3) |
O33—Ga2—O30 | 104.1 (5) | P5—O20—Ga6 | 135.5 (2) |
O9—Ga2—O30 | 102.1 (4) | P6—O21—Ga4 | 136.9 (2) |
O1—Ga2—O30 | 119.3 (8) | P6—O22—Ga8 | 132.7 (2) |
O1—Ga2B—O30 | 133.2 (2) | P6—O23—Ga2B | 128.0 (3) |
O1—Ga2B—O9 | 122.4 (3) | P6ix—O24—Ga3 | 149.4 (3) |
O30—Ga2B—O9 | 103.5 (3) | P7—O25—Ga5 | 122.4 (3) |
O1—Ga2B—O23 | 92.1 (4) | P7—O26—Ga8 | 130.8 (3) |
O30—Ga2B—O23 | 95.0 (4) | P7—O27—Ga4 | 126.5 (2) |
O9—Ga2B—O23 | 92.3 (4) | P7v—O28—Ga7 | 131.4 (3) |
O1—Ga2B—O33 | 85.3 (4) | P8—O29—Ga8 | 130.9 (2) |
O30—Ga2B—O33 | 87.7 (4) | P8—O30—Ga2B | 123.3 (3) |
O9—Ga2B—O33 | 87.9 (4) | P8—O30—Ga2 | 117.4 (3) |
O23—Ga2B—O33 | 177.2 (2) | Ga2B—O30—Ga2 | 18.2 (2) |
O6i—Ga3—O5 | 115.5 (2) | P8ii—O31—Ga6 | 128.0 (3) |
O6i—Ga3—O10 | 122.0 (2) | P8ii—O32—Ga7 | 132.7 (3) |
O5—Ga3—O10 | 116.5 (2) | Ga2—O33—Ga7vii | 119.7 (4) |
O6i—Ga3—O24 | 104.0 (2) | Ga2—O33—Ga2B | 4.8 (3) |
O5—Ga3—O24 | 94.7 (2) | Ga7vii—O33—Ga2B | 115.0 (2) |
O10—Ga3—O24 | 95.5 (2) | C1—N1—H1A | 109.5 |
O6i—Ga3—F4 | 81.56 (13) | C1—N1—H1B | 109.5 |
O5—Ga3—F4 | 80.95 (16) | H1A—N1—H1B | 109.5 |
O10—Ga3—F4 | 82.96 (18) | C1—N1—H1C | 109.5 |
O24—Ga3—F4 | 174.13 (15) | H1A—N1—H1C | 109.5 |
O2—Ga4—O27 | 118.2 (2) | H1B—N1—H1C | 109.5 |
O2—Ga4—O21 | 129.63 (19) | C6—N2—H2A | 109.5 |
O27—Ga4—O21 | 111.57 (18) | C6—N2—H2B | 109.5 |
O2—Ga4—O15 | 93.50 (18) | H2A—N2—H2B | 109.5 |
O27—Ga4—O15 | 88.48 (17) | C6—N2—H2C | 109.5 |
O21—Ga4—O15 | 95.09 (18) | H2A—N2—H2C | 109.5 |
O2—Ga4—F2 | 84.55 (16) | H2B—N2—H2C | 109.5 |
O27—Ga4—F2 | 89.03 (16) | C2—C1—N1 | 128.7 (19) |
O21—Ga4—F2 | 89.13 (16) | C2—C1—H1D | 105.1 |
O15—Ga4—F2 | 175.66 (17) | N1—C1—H1D | 105.1 |
O14—Ga5—O8 | 120.4 (2) | C2—C1—H1E | 105.1 |
O14—Ga5—O25 | 134.0 (2) | N1—C1—H1E | 105.1 |
O8—Ga5—O25 | 105.5 (2) | H1D—C1—H1E | 105.9 |
O14—Ga5—O19 | 89.48 (19) | C1—C2—C3 | 110.9 (16) |
O8—Ga5—O19 | 91.55 (19) | C1—C2—H2D | 109.4 |
O25—Ga5—O19 | 91.68 (19) | C3—C2—H2D | 109.4 |
O14—Ga5—F3 | 87.57 (18) | C1—C2—H2E | 109.4 |
O8—Ga5—F3 | 91.56 (19) | C3—C2—H2E | 109.4 |
O25—Ga5—F3 | 89.03 (17) | H2D—C2—H2E | 108.0 |
O19—Ga5—F3 | 176.50 (17) | C2—C3—C4 | 128.3 (17) |
O16—Ga6—O31 | 117.27 (19) | C2—C3—H3A | 105.2 |
O16—Ga6—O20 | 130.63 (18) | C4—C3—H3A | 105.2 |
O31—Ga6—O20 | 111.19 (18) | C2—C3—H3B | 105.2 |
O16—Ga6—O3 | 94.20 (18) | C4—C3—H3B | 105.2 |
O31—Ga6—O3 | 88.42 (18) | H3A—C3—H3B | 105.9 |
O20—Ga6—O3 | 96.01 (18) | C3—C4—C5 | 106.5 (17) |
O16—Ga6—F1 | 84.36 (16) | C3—C4—H4A | 110.4 |
O31—Ga6—F1 | 89.16 (16) | C5—C4—H4A | 110.4 |
O20—Ga6—F1 | 87.54 (16) | C3—C4—H4B | 110.4 |
O3—Ga6—F1 | 176.25 (18) | C5—C4—H4B | 110.4 |
O28—Ga7—O4ii | 89.05 (18) | H4A—C4—H4B | 108.6 |
O28—Ga7—O32 | 178.22 (18) | C6—C5—C4 | 105.7 (18) |
O4ii—Ga7—O32 | 89.47 (17) | C6—C5—H5A | 110.6 |
O28—Ga7—O17 | 94.4 (2) | C4—C5—H5A | 110.6 |
O4ii—Ga7—O17 | 96.13 (18) | C6—C5—H5B | 110.6 |
O32—Ga7—O17 | 86.78 (18) | C4—C5—H5B | 110.6 |
O28—Ga7—F1 | 95.18 (16) | H5A—C5—H5B | 108.7 |
O4ii—Ga7—F1 | 173.45 (16) | C5—C6—N2 | 109.7 (18) |
O32—Ga7—F1 | 86.22 (16) | C5—C6—H6A | 109.7 |
O17—Ga7—F1 | 88.55 (17) | N2—C6—H6A | 109.7 |
O28—Ga7—O33ii | 90.4 (2) | C5—C6—H6B | 109.7 |
O4ii—Ga7—O33ii | 90.83 (18) | N2—C6—H6B | 109.7 |
O32—Ga7—O33ii | 88.63 (19) | H6A—C6—H6B | 108.2 |
O17—Ga7—O33ii | 171.62 (17) | C7B—N3—C7A | 30.9 (12) |
F1—Ga7—O33ii | 84.15 (17) | C7B—N3—H3C | 138.8 |
O29—Ga8—O13 | 89.08 (17) | C7A—N3—H3C | 109.5 |
O29—Ga8—O26 | 178.08 (19) | C7B—N3—H3D | 86.6 |
O13—Ga8—O26 | 90.54 (16) | C7A—N3—H3D | 109.5 |
O29—Ga8—O22 | 93.97 (19) | H3C—N3—H3D | 109.5 |
O13—Ga8—O22 | 94.02 (18) | C7B—N3—H3E | 99.5 |
O26—Ga8—O22 | 87.93 (18) | C7A—N3—H3E | 109.5 |
O29—Ga8—F2 | 94.07 (15) | H3C—N3—H3E | 109.5 |
O13—Ga8—F2 | 175.01 (16) | H3D—N3—H3E | 109.5 |
O26—Ga8—F2 | 86.18 (15) | N3—C7A—C8A | 118 (2) |
O22—Ga8—F2 | 89.63 (16) | N3—C7A—H7A1 | 107.8 |
O29—Ga8—F3 | 89.61 (18) | C8A—C7A—H7A1 | 107.8 |
O13—Ga8—F3 | 90.52 (17) | N3—C7A—H7A2 | 107.8 |
O26—Ga8—F3 | 88.51 (17) | C8A—C7A—H7A2 | 107.8 |
O22—Ga8—F3 | 174.26 (16) | H7A1—C7A—H7A2 | 107.1 |
F2—Ga8—F3 | 85.64 (15) | C7A—C8A—C9 | 104.3 (17) |
O4—P1—O3 | 109.1 (2) | C7A—C8A—H8A1 | 110.9 |
O4—P1—O2 | 107.5 (2) | C9—C8A—H8A1 | 110.9 |
O3—P1—O2 | 111.5 (2) | C7A—C8A—H8A2 | 110.9 |
O4—P1—O1 | 114.4 (2) | C9—C8A—H8A2 | 110.9 |
O3—P1—O1 | 108.4 (3) | H8A1—C8A—H8A2 | 108.9 |
O2—P1—O1 | 106.0 (3) | N3—C7B—C8B | 117.4 (19) |
O8—P2—O6 | 110.3 (3) | N3—C7B—H7B1 | 108.0 |
O8—P2—O5 | 105.2 (3) | C8B—C7B—H7B1 | 108.0 |
O6—P2—O5 | 111.7 (3) | N3—C7B—H7B2 | 108.0 |
O8—P2—O7 | 108.8 (3) | C8B—C7B—H7B2 | 108.0 |
O6—P2—O7 | 110.4 (3) | H7B1—C7B—H7B2 | 107.2 |
O5—P2—O7 | 110.2 (3) | C7B—C8B—C9 | 104.9 (16) |
O9—P3—O12iii | 105.2 (3) | C7B—C8B—H8B1 | 110.8 |
O9—P3—O11ii | 109.1 (3) | C9—C8B—H8B1 | 110.8 |
O12iii—P3—O11ii | 112.7 (3) | C7B—C8B—H8B2 | 110.8 |
O9—P3—O10iii | 108.6 (3) | C9—C8B—H8B2 | 110.8 |
O12iii—P3—O10iii | 111.0 (3) | H8B1—C8B—H8B2 | 108.8 |
O11ii—P3—O10iii | 110.0 (3) | C10—C9—C8A | 85.9 (13) |
O13—P4—O15iv | 108.2 (2) | C10—C9—C8B | 138.9 (15) |
O13—P4—O14 | 114.5 (2) | C8A—C9—C8B | 55.6 (13) |
O15iv—P4—O14 | 109.6 (3) | C10—C9—H9A | 114.3 |
O13—P4—O16iv | 107.8 (2) | C8A—C9—H9A | 114.3 |
O15iv—P4—O16iv | 111.0 (2) | C8B—C9—H9A | 75.3 |
O14—P4—O16iv | 105.8 (2) | C10—C9—H9B | 114.3 |
O17—P5—O18ii | 106.5 (3) | C8A—C9—H9B | 114.3 |
O17—P5—O19v | 111.2 (2) | C8B—C9—H9B | 96.2 |
O18ii—P5—O19v | 109.2 (3) | H9A—C9—H9B | 111.5 |
O17—P5—O20 | 113.2 (2) | C9—C10—C11B | 137.9 (16) |
O18ii—P5—O20 | 107.2 (2) | C9—C10—C11A | 78.1 (12) |
O19v—P5—O20 | 109.4 (2) | C11B—C10—C11A | 63.1 (14) |
O22—P6—O24vi | 107.0 (3) | C9—C10—H10A | 115.5 |
O22—P6—O21 | 114.4 (2) | C11B—C10—H10A | 71.7 |
O24vi—P6—O21 | 107.9 (3) | C11A—C10—H10A | 115.5 |
O22—P6—O23 | 108.1 (3) | C9—C10—H10B | 115.5 |
O24vi—P6—O23 | 110.9 (3) | C11B—C10—H10B | 96.2 |
O21—P6—O23 | 108.5 (3) | C11A—C10—H10B | 115.5 |
O26—P7—O28iv | 109.6 (3) | H10A—C10—H10B | 112.6 |
O26—P7—O25 | 110.3 (2) | C12—C11A—C10 | 106.0 (14) |
O28iv—P7—O25 | 110.3 (3) | C12—C11A—H11A | 110.5 |
O26—P7—O27 | 111.7 (2) | C10—C11A—H11A | 110.5 |
O28iv—P7—O27 | 107.3 (2) | C12—C11A—H11B | 110.5 |
O25—P7—O27 | 107.5 (2) | C10—C11A—H11B | 110.5 |
O32vii—P8—O30 | 110.0 (2) | H11A—C11A—H11B | 108.7 |
O32vii—P8—O29 | 110.0 (2) | C12—C11B—C10 | 103.7 (15) |
O30—P8—O29 | 110.4 (3) | C12—C11B—H11C | 111.0 |
O32vii—P8—O31vii | 111.9 (2) | C10—C11B—H11C | 111.0 |
O30—P8—O31vii | 107.3 (3) | C12—C11B—H11D | 111.0 |
O29—P8—O31vii | 107.3 (2) | C10—C11B—H11D | 111.0 |
Ga7—F1—Ga6 | 129.47 (17) | H11C—C11B—H11D | 109.0 |
Ga8—F2—Ga4 | 127.84 (17) | C11A—C12—N4 | 141.1 (10) |
Ga8—F3—Ga5 | 118.7 (2) | C11A—C12—C11B | 70.7 (15) |
Ga3—F4—Ga3i | 115.5 (2) | N4—C12—C11B | 126.0 (9) |
P1—O1—Ga2B | 143.3 (4) | C11A—C12—H12A | 101.7 |
P1—O1—Ga2 | 128.7 (5) | N4—C12—H12A | 101.7 |
Ga2B—O1—Ga2 | 18.2 (2) | C11B—C12—H12A | 31.1 |
P1—O2—Ga4 | 125.8 (3) | C11A—C12—H12B | 101.7 |
P1—O3—Ga6 | 134.8 (2) | N4—C12—H12B | 101.7 |
P1—O4—Ga7vii | 134.0 (3) | C11B—C12—H12B | 112.6 |
P2—O5—Ga3 | 130.7 (3) | H12A—C12—H12B | 104.7 |
P2—O6—Ga3i | 131.3 (3) | C12—N4—H4C | 109.6 |
P2—O7—Ga1 | 131.9 (3) | C12—N4—H4D | 109.3 |
P2—O8—Ga5 | 149.9 (3) | H4C—N4—H4D | 108.9 |
P3—O9—Ga2 | 138.5 (6) | C12—N4—H4E | 110.3 |
P3—O9—Ga2B | 150.1 (4) | H4C—N4—H4E | 109.4 |
Ga2—O9—Ga2B | 18.9 (3) | H4D—N4—H4E | 109.4 |
P3viii—O10—Ga3 | 129.8 (3) | ||
O28—Ga7—F1—Ga6 | −152.8 (3) | O4ii—Ga7—O17—P5 | −163.7 (4) |
O4ii—Ga7—F1—Ga6 | 77.2 (15) | O32—Ga7—O17—P5 | −74.6 (4) |
O32—Ga7—F1—Ga6 | 28.3 (3) | F1—Ga7—O17—P5 | 11.7 (4) |
O17—Ga7—F1—Ga6 | −58.5 (3) | O33ii—Ga7—O17—P5 | −17.7 (16) |
O33ii—Ga7—F1—Ga6 | 117.3 (3) | O11—Ga1—O18—P5vii | −19.4 (7) |
O16—Ga6—F1—Ga7 | −178.3 (3) | O12—Ga1—O18—P5vii | −127.9 (6) |
O31—Ga6—F1—Ga7 | −60.8 (3) | O7—Ga1—O18—P5vii | 118.0 (6) |
O20—Ga6—F1—Ga7 | 50.5 (3) | O14—Ga5—O19—P5iv | 63.0 (4) |
O3—Ga6—F1—Ga7 | −111 (2) | O8—Ga5—O19—P5iv | −176.6 (4) |
O29—Ga8—F2—Ga4 | −152.3 (2) | O25—Ga5—O19—P5iv | −71.0 (4) |
O13—Ga8—F2—Ga4 | 78.6 (19) | F3—Ga5—O19—P5iv | 31 (3) |
O26—Ga8—F2—Ga4 | 29.6 (2) | O17—P5—O20—Ga6 | −46.8 (4) |
O22—Ga8—F2—Ga4 | −58.4 (2) | O18ii—P5—O20—Ga6 | −163.9 (3) |
F3—Ga8—F2—Ga4 | 118.4 (2) | O19v—P5—O20—Ga6 | 77.8 (4) |
O2—Ga4—F2—Ga8 | 177.7 (3) | O16—Ga6—O20—P5 | −69.2 (4) |
O27—Ga4—F2—Ga8 | −63.8 (3) | O31—Ga6—O20—P5 | 99.4 (4) |
O21—Ga4—F2—Ga8 | 47.8 (2) | O3—Ga6—O20—P5 | −170.0 (3) |
O15—Ga4—F2—Ga8 | −118.8 (19) | F1—Ga6—O20—P5 | 11.2 (3) |
O29—Ga8—F3—Ga5 | 151.4 (2) | O22—P6—O21—Ga4 | −39.1 (5) |
O13—Ga8—F3—Ga5 | 62.3 (2) | O24vi—P6—O21—Ga4 | −158.0 (4) |
O26—Ga8—F3—Ga5 | −28.2 (2) | O23—P6—O21—Ga4 | 81.7 (4) |
O22—Ga8—F3—Ga5 | −79.9 (18) | O2—Ga4—O21—P6 | −72.7 (4) |
F2—Ga8—F3—Ga5 | −114.5 (2) | O27—Ga4—O21—P6 | 98.1 (4) |
O14—Ga5—F3—Ga8 | −64.7 (2) | O15—Ga4—O21—P6 | −171.5 (4) |
O8—Ga5—F3—Ga8 | 174.9 (2) | F2—Ga4—O21—P6 | 9.5 (4) |
O25—Ga5—F3—Ga8 | 69.4 (2) | O24vi—P6—O22—Ga8 | 136.6 (4) |
O19—Ga5—F3—Ga8 | −32 (3) | O21—P6—O22—Ga8 | 17.1 (5) |
O6i—Ga3—F4—Ga3i | −69.26 (15) | O23—P6—O22—Ga8 | −103.9 (4) |
O5—Ga3—F4—Ga3i | 48.38 (15) | O29—Ga8—O22—P6 | 115.1 (4) |
O10—Ga3—F4—Ga3i | 166.76 (14) | O13—Ga8—O22—P6 | −155.6 (4) |
O24—Ga3—F4—Ga3i | 91 (2) | O26—Ga8—O22—P6 | −65.2 (4) |
O4—P1—O1—Ga2B | −1.3 (7) | F2—Ga8—O22—P6 | 21.0 (4) |
O3—P1—O1—Ga2B | −123.2 (6) | F3—Ga8—O22—P6 | −13 (2) |
O2—P1—O1—Ga2B | 117.0 (6) | O22—P6—O23—Ga2B | 56.5 (4) |
O4—P1—O1—Ga2 | 14.6 (6) | O24vi—P6—O23—Ga2B | 173.6 (3) |
O3—P1—O1—Ga2 | −107.3 (6) | O21—P6—O23—Ga2B | −68.1 (4) |
O2—P1—O1—Ga2 | 132.9 (6) | O1—Ga2B—O23—P6 | 64.2 (4) |
O30—Ga2B—O1—P1 | −50.0 (13) | O30—Ga2B—O23—P6 | −69.5 (4) |
O9—Ga2B—O1—P1 | 117.0 (6) | O9—Ga2B—O23—P6 | −173.2 (4) |
O23—Ga2B—O1—P1 | −148.9 (6) | O33—Ga2B—O23—P6 | 91 (4) |
O33—Ga2B—O1—P1 | 32.4 (6) | O6i—Ga3—O24—P6ix | 10.0 (8) |
O30—Ga2B—O1—Ga2 | −93.3 (13) | O5—Ga3—O24—P6ix | −107.7 (8) |
O9—Ga2B—O1—Ga2 | 73.7 (6) | O10—Ga3—O24—P6ix | 135.0 (8) |
O23—Ga2B—O1—Ga2 | 167.8 (6) | F4—Ga3—O24—P6ix | −150.1 (17) |
O33—Ga2B—O1—Ga2 | −10.9 (5) | O26—P7—O25—Ga5 | 14.2 (4) |
O33—Ga2—O1—P1 | 16.8 (7) | O28iv—P7—O25—Ga5 | −107.1 (3) |
O9—Ga2—O1—P1 | 138.5 (8) | O27—P7—O25—Ga5 | 136.2 (3) |
O30—Ga2—O1—P1 | −95.9 (10) | O14—Ga5—O25—P7 | 22.8 (5) |
O33—Ga2—O1—Ga2B | 165.1 (8) | O8—Ga5—O25—P7 | −154.2 (3) |
O9—Ga2—O1—Ga2B | −73.2 (8) | O19—Ga5—O25—P7 | 113.7 (3) |
O30—Ga2—O1—Ga2B | 52.4 (11) | F3—Ga5—O25—P7 | −62.8 (3) |
O4—P1—O2—Ga4 | 123.4 (3) | O28iv—P7—O26—Ga8 | 179.0 (3) |
O3—P1—O2—Ga4 | −117.1 (3) | O25—P7—O26—Ga8 | 57.4 (4) |
O1—P1—O2—Ga4 | 0.7 (4) | O27—P7—O26—Ga8 | −62.1 (4) |
O27—Ga4—O2—P1 | −158.3 (3) | O29—Ga8—O26—P7 | −55 (5) |
O21—Ga4—O2—P1 | 12.0 (4) | O13—Ga8—O26—P7 | −133.9 (3) |
O15—Ga4—O2—P1 | 111.6 (3) | O22—Ga8—O26—P7 | 132.0 (3) |
F2—Ga4—O2—P1 | −72.3 (3) | F2—Ga8—O26—P7 | 42.3 (3) |
O4—P1—O3—Ga6 | 159.6 (3) | F3—Ga8—O26—P7 | −43.4 (3) |
O2—P1—O3—Ga6 | 41.0 (5) | O26—P7—O27—Ga4 | −0.4 (4) |
O1—P1—O3—Ga6 | −75.3 (4) | O28iv—P7—O27—Ga4 | 119.8 (3) |
O16—Ga6—O3—P1 | −36.9 (4) | O25—P7—O27—Ga4 | −121.5 (3) |
O31—Ga6—O3—P1 | −154.1 (4) | O2—Ga4—O27—P7 | 128.6 (3) |
O20—Ga6—O3—P1 | 94.8 (4) | O21—Ga4—O27—P7 | −43.4 (4) |
F1—Ga6—O3—P1 | −104 (2) | O15—Ga4—O27—P7 | −138.3 (3) |
O3—P1—O4—Ga7vii | 115.2 (4) | F2—Ga4—O27—P7 | 45.3 (3) |
O2—P1—O4—Ga7vii | −123.7 (3) | O4ii—Ga7—O28—P7v | −167.5 (4) |
O1—P1—O4—Ga7vii | −6.4 (5) | O32—Ga7—O28—P7v | 159 (6) |
O8—P2—O5—Ga3 | 158.1 (4) | O17—Ga7—O28—P7v | −71.5 (4) |
O6—P2—O5—Ga3 | −82.2 (4) | F1—Ga7—O28—P7v | 17.5 (4) |
O7—P2—O5—Ga3 | 40.9 (5) | O33ii—Ga7—O28—P7v | 101.6 (4) |
O6i—Ga3—O5—P2 | 103.3 (4) | O32vii—P8—O29—Ga8 | −55.8 (4) |
O10—Ga3—O5—P2 | −50.2 (5) | O30—P8—O29—Ga8 | 65.8 (4) |
O24—Ga3—O5—P2 | −148.8 (4) | O31vii—P8—O29—Ga8 | −177.6 (3) |
F4—Ga3—O5—P2 | 27.2 (4) | O13—Ga8—O29—P8 | −161.3 (4) |
O8—P2—O6—Ga3i | 156.0 (4) | O26—Ga8—O29—P8 | 120 (5) |
O5—P2—O6—Ga3i | 39.4 (5) | O22—Ga8—O29—P8 | −67.3 (4) |
O7—P2—O6—Ga3i | −83.7 (4) | F2—Ga8—O29—P8 | 22.6 (4) |
O8—P2—O7—Ga1 | 153.1 (3) | F3—Ga8—O29—P8 | 108.2 (4) |
O6—P2—O7—Ga1 | 31.9 (5) | O32vii—P8—O30—Ga2B | 15.3 (6) |
O5—P2—O7—Ga1 | −92.0 (4) | O29—P8—O30—Ga2B | −106.2 (5) |
O11—Ga1—O7—P2 | −31.0 (5) | O31vii—P8—O30—Ga2B | 137.2 (5) |
O12—Ga1—O7—P2 | 101.1 (4) | O32vii—P8—O30—Ga2 | −4.7 (7) |
O18—Ga1—O7—P2 | −158.9 (4) | O29—P8—O30—Ga2 | −126.2 (6) |
O6—P2—O8—Ga5 | 28.4 (7) | O31vii—P8—O30—Ga2 | 117.2 (7) |
O5—P2—O8—Ga5 | 149.0 (6) | O1—Ga2B—O30—P8 | 18.1 (12) |
O7—P2—O8—Ga5 | −92.9 (6) | O9—Ga2B—O30—P8 | −150.7 (4) |
O14—Ga5—O8—P2 | −27.5 (7) | O23—Ga2B—O30—P8 | 115.7 (4) |
O25—Ga5—O8—P2 | 150.0 (6) | O33—Ga2B—O30—P8 | −63.3 (4) |
O19—Ga5—O8—P2 | −117.8 (6) | O1—Ga2B—O30—Ga2 | 94.6 (12) |
F3—Ga5—O8—P2 | 60.6 (6) | O9—Ga2B—O30—Ga2 | −74.2 (5) |
O12iii—P3—O9—Ga2 | 174.7 (8) | O23—Ga2B—O30—Ga2 | −167.8 (6) |
O11ii—P3—O9—Ga2 | 53.5 (8) | O33—Ga2B—O30—Ga2 | 13.1 (5) |
O10iii—P3—O9—Ga2 | −66.4 (8) | O33—Ga2—O30—P8 | −47.9 (7) |
O12iii—P3—O9—Ga2B | 148.7 (9) | O9—Ga2—O30—P8 | −164.1 (5) |
O11ii—P3—O9—Ga2B | 27.5 (10) | O1—Ga2—O30—P8 | 62.6 (10) |
O10iii—P3—O9—Ga2B | −92.4 (9) | O33—Ga2—O30—Ga2B | −161.6 (8) |
O33—Ga2—O9—P3 | 41.7 (7) | O9—Ga2—O30—Ga2B | 82.2 (7) |
O1—Ga2—O9—P3 | −74.1 (15) | O1—Ga2—O30—Ga2B | −51.1 (10) |
O30—Ga2—O9—P3 | 152.3 (5) | O16—Ga6—O31—P8ii | 127.6 (3) |
O33—Ga2—O9—Ga2B | 179.1 (6) | O20—Ga6—O31—P8ii | −42.6 (4) |
O1—Ga2—O9—Ga2B | 63.3 (9) | O3—Ga6—O31—P8ii | −138.5 (3) |
O30—Ga2—O9—Ga2B | −70.2 (9) | F1—Ga6—O31—P8ii | 44.4 (3) |
O1—Ga2B—O9—P3 | −19.9 (14) | O28—Ga7—O32—P8ii | −101 (6) |
O30—Ga2B—O9—P3 | 150.4 (6) | O4ii—Ga7—O32—P8ii | −134.4 (4) |
O23—Ga2B—O9—P3 | −113.9 (9) | O17—Ga7—O32—P8ii | 129.4 (4) |
O33—Ga2B—O9—P3 | 63.3 (9) | F1—Ga7—O32—P8ii | 40.6 (3) |
O1—Ga2B—O9—Ga2 | −83.8 (7) | O33ii—Ga7—O32—P8ii | −43.6 (4) |
O30—Ga2B—O9—Ga2 | 86.5 (8) | O9—Ga2—O33—Ga7vii | 173.3 (2) |
O23—Ga2B—O9—Ga2 | −177.8 (5) | O1—Ga2—O33—Ga7vii | −60.0 (4) |
O33—Ga2B—O9—Ga2 | −0.6 (4) | O30—Ga2—O33—Ga7vii | 64.0 (4) |
O6i—Ga3—O10—P3viii | −50.2 (4) | O9—Ga2—O33—Ga2B | −177 (2) |
O5—Ga3—O10—P3viii | 101.4 (4) | O1—Ga2—O33—Ga2B | −50.4 (18) |
O24—Ga3—O10—P3viii | −160.5 (4) | O30—Ga2—O33—Ga2B | 74 (2) |
F4—Ga3—O10—P3viii | 25.2 (3) | O1—Ga2B—O33—Ga2 | 125.3 (19) |
O12—Ga1—O11—P3vii | −50.2 (5) | O30—Ga2B—O33—Ga2 | −101.0 (19) |
O7—Ga1—O11—P3vii | 84.2 (5) | O9—Ga2B—O33—Ga2 | 2.6 (18) |
O18—Ga1—O11—P3vii | −150.1 (4) | O23—Ga2B—O33—Ga2 | 98 (5) |
O11—Ga1—O12—P3viii | 100.1 (5) | O1—Ga2B—O33—Ga7vii | −63.8 (2) |
O7—Ga1—O12—P3viii | −41.3 (5) | O30—Ga2B—O33—Ga7vii | 69.8 (3) |
O18—Ga1—O12—P3viii | −148.3 (5) | O9—Ga2B—O33—Ga7vii | 173.5 (2) |
O15iv—P4—O13—Ga8 | 117.0 (3) | O23—Ga2B—O33—Ga7vii | −91 (4) |
O14—P4—O13—Ga8 | −5.5 (4) | N1—C1—C2—C3 | −84 (3) |
O16iv—P4—O13—Ga8 | −123.0 (3) | C1—C2—C3—C4 | −158 (3) |
O29—Ga8—O13—P4 | −111.9 (4) | C2—C3—C4—C5 | −152 (3) |
O26—Ga8—O13—P4 | 66.2 (4) | C3—C4—C5—C6 | −116 (2) |
O22—Ga8—O13—P4 | 154.2 (3) | C4—C5—C6—N2 | −171.0 (14) |
F2—Ga8—O13—P4 | 17 (2) | C7B—N3—C7A—C8A | 21 (2) |
F3—Ga8—O13—P4 | −22.3 (3) | N3—C7A—C8A—C9 | −171.9 (18) |
O13—P4—O14—Ga5 | −1.0 (6) | C7A—N3—C7B—C8B | −1 (2) |
O15iv—P4—O14—Ga5 | −122.7 (4) | N3—C7B—C8B—C9 | −174.8 (17) |
O16iv—P4—O14—Ga5 | 117.6 (4) | C7A—C8A—C9—C10 | −173.4 (19) |
O8—Ga5—O14—P4 | 121.8 (4) | C7A—C8A—C9—C8B | −8.8 (17) |
O25—Ga5—O14—P4 | −54.8 (6) | C7B—C8B—C9—C10 | 42 (3) |
O19—Ga5—O14—P4 | −146.7 (5) | C7B—C8B—C9—C8A | 18.3 (17) |
F3—Ga5—O14—P4 | 31.5 (5) | C8A—C9—C10—C11B | 73 (3) |
O2—Ga4—O15—P4v | −39.1 (4) | C8B—C9—C10—C11B | 54 (4) |
O27—Ga4—O15—P4v | −157.2 (4) | C8A—C9—C10—C11A | 96 (2) |
O21—Ga4—O15—P4v | 91.2 (4) | C8B—C9—C10—C11A | 76 (3) |
F2—Ga4—O15—P4v | −102.2 (19) | C9—C10—C11A—C12 | 166 (2) |
O31—Ga6—O16—P4v | −158.9 (3) | C11B—C10—C11A—C12 | −31.0 (18) |
O20—Ga6—O16—P4v | 9.1 (4) | C9—C10—C11B—C12 | 54 (3) |
O3—Ga6—O16—P4v | 110.7 (3) | C11A—C10—C11B—C12 | 29.4 (17) |
F1—Ga6—O16—P4v | −72.8 (3) | C10—C11A—C12—N4 | 155.7 (9) |
O18ii—P5—O17—Ga7 | 147.2 (3) | C10—C11A—C12—C11B | 31.8 (18) |
O19v—P5—O17—Ga7 | −93.9 (4) | C10—C11B—C12—C11A | −31.5 (18) |
O20—P5—O17—Ga7 | 29.7 (4) | C10—C11B—C12—N4 | −171.4 (8) |
O28—Ga7—O17—P5 | 106.8 (4) |
Symmetry codes: (i) −x+1, −y+2, z; (ii) −x+1/2, y−1/2, −z; (iii) x−1/2, −y+3/2, −z; (iv) −x+1/2, y+1/2, −z+1; (v) −x+1/2, y−1/2, −z+1; (vi) x−1/2, −y+3/2, −z+1; (vii) −x+1/2, y+1/2, −z; (viii) x+1/2, −y+3/2, −z; (ix) x+1/2, −y+3/2, −z+1. |