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The location of isomorphously substituted zinc over eight crystallographically different gallium sites has been determined in a single-crystal study of the gallophosphate ZnULM-5, Ga_{(16-x)}Zn_x(PO4)14(HPO4)2(OH)2F7, [H3N{CH2}6NH3]4, 6H2O, in an 11 wavelength experiment, using data from Station 9.8, SRS Daresbury. The measurement of datasets around the K edges of both Ga and Zn, as well as two reference datasets away from each absorption edge, was utilized to selectively exploit dispersive differences of each metal atom type in turn, which allowed the major sites of Zn incorporation to be identified as the metal 1 and 3 sites, M1 and M3. The preferential substitution of Zn at these sites probably arises because they are located in double four-ring (D4R) building units which can relax to accommodate the incorporation of hetero atoms. As the crystal is non-centrosymmetric, with space group P21212, it was also possible to use anomalous differences to corroborate the results obtained from the dispersive differences. These results were obtained firstly from difference Fourier maps, calculated using a phase set from the refined structure from data measured at the Zr K edge. Also, refined dispersive and anomalous occupancies, on an absolute scale, could be obtained using the program MLPHARE, allowing estimates for the Zn incorporation of approximately 22 and 18 at. % at the M1 and M3 sites to be obtained. In addition, f′ and f′′ values for Ga and Zn at each wavelength could be estimated both from MLPHARE results, and by refinement in JANA2006. The fully quantitative determinations of the dispersive and anomalous coefficients for Ga and Zn at each wavelength, as well as metal atom occupancies over the eight metal atom sites made use of the CCP4's MLPHARE program as well as SHELXL and JANA2006. The results by these methods agree closely, and JANA2006 allowed the ready determination of standard uncertainties on the occupancy parameters, which were for M1 and M3, 20.6 (3) and 17.2 (3) at %, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768110011237/hw5009sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768110011237/hw5009Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768110011237/hw5009sup3.pdf
Extra tables and figures

CCDC reference: 782725

Computing details top

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.

(I) top
Crystal data top
C24H86F7Ga14N8O72P16Zn2Dx = 2.385 Mg m3
Mr = 3374.35Synchrotron radiation, λ = 0.67870 Å
Orthorhombic, P21212Cell parameters from 9284 reflections
a = 24.814 (13) Åθ = 3.2–30.9°
b = 18.458 (5) ŵ = 4.85 mm1
c = 10.2575 (18) ÅT = 293 K
V = 4698 (3) Å3Needle, colourless
Z = 20.45 × 0.07 × 0.05 mm
F(000) = 3318
Data collection top
CCD area detector
diffractometer
7609 independent reflections
Radiation source: fine-focus sealed tube7569 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
phi and ω scansθmax = 23.8°, θmin = 1.9°
Absorption correction: multi-scan
SADABS
h = 2929
Tmin = 0.715, Tmax = 1.000k = 2121
32739 measured reflectionsl = 1212
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.037H-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 reflectionsΔρmax = 1.01 e Å3
668 parametersΔρmin = 0.72 e Å3
213 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.048 (10)
Special details top

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ga10.43770 (3)0.91761 (3)0.11401 (6)0.02458 (16)
Ga20.16309 (18)0.65642 (16)0.0460 (19)0.022 (2)0.38 (3)
Ga2B0.15727 (17)0.65390 (14)0.1020 (11)0.0260 (9)0.62 (3)
Ga30.55938 (3)0.92899 (3)0.38085 (7)0.02264 (16)
Ga40.26320 (2)0.58636 (3)0.39838 (5)0.01516 (14)
Ga50.34554 (3)0.82949 (3)0.59191 (7)0.02523 (17)
Ga60.25900 (2)0.39540 (3)0.10200 (5)0.01480 (14)
Ga70.22512 (2)0.20562 (3)0.07966 (6)0.01686 (15)
Ga80.23092 (2)0.77514 (3)0.42295 (6)0.01677 (15)
P10.26680 (6)0.56748 (7)0.10470 (14)0.0195 (3)
P20.43742 (5)0.90546 (7)0.41625 (14)0.0172 (3)
P30.06402 (6)0.58568 (7)0.08163 (14)0.0183 (3)
P40.23474 (6)0.91363 (7)0.60555 (13)0.0178 (3)
P50.14007 (6)0.33409 (8)0.09212 (15)0.0194 (3)
P60.14442 (6)0.64817 (8)0.41824 (16)0.0215 (3)
P70.29866 (6)0.68301 (7)0.62347 (13)0.0187 (3)
P80.20739 (6)0.79777 (7)0.12466 (14)0.0183 (3)
F10.25462 (15)0.29102 (18)0.1663 (3)0.0256 (8)
F20.26128 (15)0.69063 (17)0.3344 (3)0.0236 (7)
F30.30635 (15)0.8148 (2)0.4198 (4)0.0342 (8)
F40.50001.00000.2595 (5)0.0459 (16)
O10.20736 (19)0.5875 (2)0.1325 (5)0.0312 (10)
O20.29541 (18)0.5672 (2)0.2385 (4)0.0254 (9)
O30.26810 (18)0.4925 (2)0.0409 (4)0.0242 (9)
O40.29652 (16)0.6213 (2)0.0174 (4)0.0200 (8)
O50.49610 (18)0.9060 (3)0.4655 (4)0.0292 (10)
O60.41230 (16)0.9816 (2)0.4199 (5)0.0257 (9)
O70.43475 (19)0.8740 (2)0.2769 (4)0.0260 (9)
O80.40774 (19)0.8554 (2)0.5074 (4)0.0291 (10)
O90.09528 (19)0.6336 (3)0.0121 (4)0.0312 (10)
O100.57113 (18)0.8843 (2)0.2208 (4)0.0263 (9)
O110.41383 (18)1.0079 (2)0.0739 (5)0.0328 (10)
O120.50503 (19)0.9089 (3)0.0375 (4)0.0323 (11)
O130.20666 (16)0.8584 (2)0.5192 (4)0.0198 (8)
O140.29493 (18)0.8975 (2)0.6318 (4)0.0293 (10)
O150.27086 (18)0.4883 (2)0.4584 (4)0.0216 (8)
O160.29327 (18)0.4122 (2)0.2586 (4)0.0239 (9)
O170.15640 (17)0.2553 (2)0.0686 (4)0.0259 (9)
O180.40612 (18)0.8504 (2)0.0026 (5)0.0317 (11)
O190.37986 (17)0.8454 (2)0.7668 (4)0.0248 (9)
O200.18590 (15)0.3888 (2)0.0622 (4)0.0200 (8)
O210.19043 (15)0.5936 (2)0.4410 (4)0.0198 (8)
O220.16131 (16)0.7274 (2)0.4282 (4)0.0249 (9)
O230.1208 (2)0.6353 (3)0.2792 (5)0.0416 (13)
O240.6016 (2)0.8647 (3)0.4770 (6)0.0430 (13)
O250.34919 (18)0.7306 (2)0.6110 (4)0.0269 (9)
O260.24858 (17)0.7257 (2)0.5840 (4)0.0244 (9)
O270.30702 (17)0.6157 (2)0.5358 (4)0.0206 (8)
O280.2076 (2)0.1560 (2)0.2363 (4)0.0282 (10)
O290.21565 (18)0.8258 (2)0.2644 (4)0.0243 (9)
O300.15622 (18)0.7514 (2)0.1165 (4)0.0297 (10)
O310.30132 (17)0.3642 (2)0.0368 (4)0.0236 (9)
O320.24364 (17)0.2532 (2)0.0819 (4)0.0252 (9)
O330.19833 (16)0.6684 (2)0.0900 (5)0.0321 (10)
O340.1938 (3)0.5529 (4)0.7218 (6)0.073 (2)
O350.3244 (5)0.9204 (5)0.2051 (9)0.115 (3)
O360.0973 (8)0.4942 (5)0.2424 (11)0.143 (5)
N10.1900 (4)0.9858 (4)0.2574 (9)0.069 (2)
H1A0.21211.00330.19690.103*
H1B0.19560.93850.26660.103*
H1C0.19621.00810.33290.103*
N20.0022 (3)0.6630 (6)0.2420 (11)0.092 (4)
H2A0.00530.63710.17110.138*
H2B0.02290.65490.30240.138*
H2C0.03430.65010.27280.138*
C10.1363 (5)0.9979 (8)0.2192 (19)0.135 (4)
H1D0.13411.04940.20130.162*
H1E0.13270.97400.13550.162*
C20.0888 (7)0.9813 (10)0.287 (2)0.167 (5)
H2D0.06011.01310.25720.200*
H2E0.09410.98960.37910.200*
C30.0719 (8)0.9004 (11)0.264 (3)0.195 (5)
H3A0.09550.87220.31930.234*
H3B0.08280.88960.17490.234*
C40.0145 (8)0.8650 (10)0.279 (3)0.185 (5)
H4A0.00570.86890.19850.222*
H4B0.00560.88910.34780.222*
C50.0243 (9)0.7821 (9)0.316 (2)0.177 (5)
H5A0.06240.77240.32630.212*
H5B0.00580.76970.39580.212*
C60.0028 (8)0.7411 (10)0.208 (2)0.161 (5)
H6A0.02490.74870.13130.193*
H6B0.03350.75730.18880.193*
N30.1413 (3)0.7541 (4)0.7151 (8)0.0562 (17)
H3C0.16570.73690.77070.084*
H3D0.15770.78140.65540.084*
H3E0.12460.71740.67610.084*
C7A0.1021 (9)0.7979 (14)0.786 (3)0.077 (2)0.483 (15)
H7A10.12100.83910.82270.092*0.483 (15)
H7A20.08870.76920.85800.092*0.483 (15)
C8A0.0532 (9)0.8270 (13)0.710 (2)0.089 (2)0.483 (15)
H8A10.02910.78790.68570.107*0.483 (15)
H8A20.06450.85250.63220.107*0.483 (15)
C7B0.0989 (9)0.8068 (13)0.713 (2)0.077 (2)0.517 (15)
H7B10.07060.78870.65610.092*0.517 (15)
H7B20.11300.85060.67310.092*0.517 (15)
C8B0.0729 (8)0.8277 (13)0.845 (2)0.089 (2)0.517 (15)
H8B10.09880.85220.90050.107*0.517 (15)
H8B20.05970.78500.89000.107*0.517 (15)
C90.0250 (5)0.8799 (8)0.8083 (15)0.106 (3)
H9A0.01400.85750.88960.127*
H9B0.04440.92470.82330.127*
C100.0176 (5)0.8853 (9)0.7115 (17)0.116 (3)
H10A0.00810.86910.62450.139*
H10B0.03740.93060.71100.139*
C11A0.0404 (7)0.8246 (14)0.806 (3)0.110 (4)0.50
H11A0.02140.77930.79290.132*0.50
H11B0.03620.83910.89650.132*0.50
C11B0.0652 (9)0.8367 (15)0.658 (2)0.115 (4)0.50
H11C0.08770.86380.59770.137*0.50
H11D0.05140.79400.61390.137*0.50
C120.0952 (3)0.8169 (4)0.7748 (7)0.107 (3)
H12A0.09540.82960.68300.129*
H12B0.11090.85860.81820.129*
N40.1376 (3)0.7662 (4)0.7816 (7)0.0588 (19)
H4C0.15110.76410.86860.088*
H4D0.16600.78110.72490.088*
H4E0.12530.71980.75630.088*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ga10.0388 (4)0.0174 (3)0.0176 (3)0.0014 (3)0.0007 (3)0.0002 (2)
Ga20.0208 (12)0.0132 (10)0.032 (5)0.0034 (7)0.0039 (16)0.0011 (13)
Ga2B0.0319 (8)0.0213 (7)0.025 (3)0.0007 (5)0.0046 (12)0.0020 (9)
Ga30.0284 (3)0.0161 (3)0.0234 (3)0.0013 (2)0.0047 (3)0.0005 (2)
Ga40.0220 (3)0.0125 (3)0.0110 (3)0.0015 (2)0.0003 (2)0.0011 (2)
Ga50.0257 (3)0.0188 (3)0.0312 (4)0.0013 (2)0.0041 (3)0.0027 (3)
Ga60.0205 (3)0.0125 (3)0.0114 (3)0.0008 (2)0.0005 (2)0.0014 (2)
Ga70.0247 (3)0.0113 (3)0.0146 (3)0.0015 (2)0.0005 (2)0.0015 (2)
Ga80.0259 (3)0.0123 (3)0.0121 (3)0.0001 (2)0.0004 (2)0.0002 (2)
P10.0321 (7)0.0117 (6)0.0147 (7)0.0004 (6)0.0053 (6)0.0016 (5)
P20.0179 (6)0.0174 (7)0.0162 (7)0.0015 (5)0.0019 (6)0.0005 (6)
P30.0192 (6)0.0166 (6)0.0191 (7)0.0023 (5)0.0000 (6)0.0015 (6)
P40.0292 (7)0.0101 (6)0.0140 (6)0.0009 (5)0.0022 (6)0.0005 (5)
P50.0193 (6)0.0169 (7)0.0220 (7)0.0028 (5)0.0000 (6)0.0013 (6)
P60.0197 (7)0.0153 (7)0.0295 (8)0.0015 (5)0.0020 (7)0.0038 (6)
P70.0324 (8)0.0116 (6)0.0120 (6)0.0007 (6)0.0032 (6)0.0011 (5)
P80.0296 (7)0.0135 (6)0.0118 (6)0.0006 (6)0.0022 (6)0.0021 (5)
F10.036 (2)0.0189 (17)0.0213 (17)0.0022 (14)0.0030 (14)0.0006 (13)
F20.0335 (18)0.0180 (16)0.0192 (16)0.0006 (14)0.0025 (14)0.0012 (13)
F30.040 (2)0.0287 (19)0.034 (2)0.0038 (16)0.0022 (18)0.0035 (17)
F40.039 (4)0.069 (5)0.030 (3)0.004 (3)0.0000.000
O10.036 (2)0.027 (2)0.031 (2)0.0004 (19)0.0077 (19)0.0086 (19)
O20.039 (2)0.021 (2)0.017 (2)0.0037 (18)0.0051 (18)0.0009 (17)
O30.043 (2)0.0133 (19)0.0157 (19)0.0009 (18)0.0027 (18)0.0018 (15)
O40.024 (2)0.017 (2)0.0185 (19)0.0004 (16)0.0034 (16)0.0083 (16)
O50.025 (2)0.041 (3)0.021 (2)0.000 (2)0.0050 (18)0.0074 (19)
O60.0234 (19)0.019 (2)0.035 (2)0.0024 (16)0.008 (2)0.0058 (18)
O70.041 (3)0.020 (2)0.016 (2)0.0008 (19)0.0024 (18)0.0029 (16)
O80.032 (2)0.030 (2)0.025 (2)0.0001 (19)0.0102 (19)0.0070 (19)
O90.034 (3)0.030 (2)0.029 (2)0.003 (2)0.009 (2)0.006 (2)
O100.036 (2)0.024 (2)0.019 (2)0.0032 (19)0.0019 (18)0.0019 (17)
O110.033 (2)0.021 (2)0.045 (3)0.0054 (18)0.011 (2)0.002 (2)
O120.027 (2)0.044 (3)0.026 (2)0.000 (2)0.0066 (18)0.006 (2)
O130.028 (2)0.0155 (19)0.0161 (18)0.0006 (16)0.0058 (16)0.0029 (16)
O140.036 (2)0.023 (2)0.029 (2)0.0008 (19)0.0082 (19)0.0084 (19)
O150.039 (2)0.0079 (18)0.0178 (19)0.0013 (17)0.0015 (17)0.0001 (15)
O160.036 (2)0.021 (2)0.0150 (19)0.0004 (17)0.0011 (17)0.0027 (16)
O170.028 (2)0.018 (2)0.032 (2)0.0051 (17)0.0024 (19)0.0014 (17)
O180.025 (2)0.025 (2)0.045 (3)0.0004 (18)0.011 (2)0.003 (2)
O190.025 (2)0.029 (2)0.021 (2)0.0024 (17)0.0018 (17)0.0002 (18)
O200.0211 (19)0.0200 (19)0.0188 (19)0.0008 (16)0.0010 (15)0.0016 (16)
O210.0208 (19)0.0147 (19)0.024 (2)0.0003 (15)0.0007 (16)0.0017 (16)
O220.027 (2)0.0159 (19)0.032 (2)0.0027 (16)0.0001 (19)0.0023 (18)
O230.042 (3)0.039 (3)0.043 (3)0.011 (2)0.020 (2)0.014 (2)
O240.031 (3)0.022 (2)0.076 (4)0.005 (2)0.022 (3)0.006 (2)
O250.035 (2)0.0164 (19)0.029 (2)0.0050 (17)0.003 (2)0.0011 (18)
O260.036 (2)0.0192 (19)0.0176 (19)0.0040 (17)0.0018 (18)0.0018 (16)
O270.031 (2)0.0119 (18)0.0187 (19)0.0029 (16)0.0067 (17)0.0069 (16)
O280.055 (3)0.016 (2)0.0129 (19)0.0032 (19)0.0031 (19)0.0015 (16)
O290.046 (3)0.0145 (19)0.0126 (19)0.0026 (18)0.0019 (18)0.0002 (16)
O300.036 (2)0.025 (2)0.029 (2)0.0056 (18)0.005 (2)0.0016 (19)
O310.031 (2)0.017 (2)0.023 (2)0.0016 (17)0.0054 (17)0.0066 (17)
O320.036 (2)0.023 (2)0.0162 (19)0.0062 (17)0.0020 (18)0.0007 (16)
O330.024 (2)0.019 (2)0.054 (3)0.0018 (16)0.003 (2)0.004 (2)
O340.091 (5)0.081 (5)0.048 (4)0.042 (4)0.012 (4)0.004 (3)
O350.169 (8)0.090 (6)0.084 (5)0.021 (6)0.060 (6)0.003 (5)
O360.192 (10)0.091 (7)0.145 (9)0.002 (6)0.008 (7)0.012 (7)
N10.054 (4)0.058 (5)0.094 (6)0.003 (4)0.011 (4)0.042 (5)
N20.058 (5)0.068 (5)0.149 (11)0.005 (4)0.012 (7)0.022 (6)
C10.043 (5)0.127 (8)0.236 (12)0.003 (5)0.008 (6)0.058 (9)
C20.080 (5)0.146 (8)0.275 (12)0.022 (6)0.022 (8)0.036 (10)
C30.152 (8)0.135 (7)0.297 (13)0.031 (7)0.022 (10)0.019 (10)
C40.163 (9)0.093 (6)0.300 (13)0.029 (7)0.018 (10)0.030 (9)
C50.158 (10)0.089 (6)0.284 (13)0.016 (7)0.001 (10)0.044 (8)
C60.148 (10)0.077 (6)0.258 (13)0.016 (8)0.006 (11)0.020 (8)
N30.044 (3)0.051 (4)0.073 (5)0.012 (3)0.003 (3)0.013 (3)
C7A0.058 (4)0.058 (4)0.115 (5)0.006 (3)0.016 (4)0.015 (5)
C8A0.067 (4)0.071 (5)0.131 (5)0.001 (3)0.022 (4)0.014 (5)
C7B0.058 (4)0.058 (4)0.115 (5)0.006 (3)0.016 (4)0.015 (5)
C8B0.067 (4)0.071 (5)0.131 (5)0.001 (3)0.022 (4)0.014 (5)
C90.078 (4)0.073 (5)0.167 (7)0.006 (3)0.031 (5)0.013 (5)
C100.069 (5)0.086 (6)0.192 (9)0.002 (4)0.025 (5)0.011 (6)
C11A0.069 (5)0.073 (7)0.186 (10)0.005 (5)0.014 (7)0.007 (7)
C11B0.071 (6)0.082 (7)0.190 (10)0.012 (5)0.026 (5)0.016 (7)
C120.069 (5)0.071 (6)0.182 (9)0.003 (4)0.019 (6)0.007 (7)
N40.045 (4)0.075 (5)0.057 (4)0.006 (3)0.008 (3)0.014 (4)
Geometric parameters (Å, º) top
Ga1—O111.817 (5)F4—Ga3i2.332 (3)
Ga1—O121.853 (5)O4—Ga7vii1.924 (4)
Ga1—O71.856 (4)O6—Ga3i1.838 (4)
Ga1—O181.860 (5)O10—P3viii1.541 (4)
Ga2—O331.661 (19)O11—P3vii1.539 (4)
Ga2—O91.769 (6)O12—P3viii1.535 (5)
Ga2—O11.900 (9)O15—P4v1.533 (4)
Ga2—O301.904 (9)O16—P4v1.558 (4)
Ga2B—O11.773 (5)O18—P5vii1.532 (5)
Ga2B—O301.805 (5)O19—P5iv1.543 (4)
Ga2B—O91.832 (5)O24—P6ix1.530 (5)
Ga2B—O232.060 (13)O28—P7v1.530 (4)
Ga2B—O332.233 (12)O31—P8ii1.538 (4)
Ga3—O6i1.838 (4)O32—P8ii1.531 (4)
Ga3—O51.844 (5)O33—Ga7vii2.023 (4)
Ga3—O101.861 (4)N1—C11.406 (17)
Ga3—O241.865 (5)N1—H1A0.8900
Ga3—F42.332 (3)N1—H1B0.8900
Ga4—O21.858 (4)N1—H1C0.8900
Ga4—O271.861 (4)N2—C61.48 (2)
Ga4—O211.863 (4)N2—H2A0.8900
Ga4—O151.921 (4)N2—H2B0.8900
Ga4—F22.034 (3)N2—H2C0.8900
Ga5—O141.822 (5)C1—C21.400 (17)
Ga5—O81.834 (4)C1—H1D0.9700
Ga5—O251.838 (4)C1—H1E0.9700
Ga5—O192.007 (4)C2—C31.569 (16)
Ga5—F32.033 (4)C2—H2D0.9700
Ga6—O161.844 (4)C2—H2E0.9700
Ga6—O311.860 (4)C3—C41.577 (16)
Ga6—O201.863 (4)C3—H3A0.9700
Ga6—O31.912 (4)C3—H3B0.9700
Ga6—F12.039 (3)C4—C51.594 (17)
Ga7—O281.901 (4)C4—H4A0.9700
Ga7—O4ii1.924 (4)C4—H4B0.9700
Ga7—O321.932 (4)C5—C61.438 (18)
Ga7—O171.939 (4)C5—H5A0.9700
Ga7—F11.952 (3)C5—H5B0.9700
Ga7—O33ii2.023 (4)C6—H6A0.9700
Ga8—O291.914 (4)C6—H6B0.9700
Ga8—O131.923 (4)N3—C7B1.43 (2)
Ga8—O261.937 (4)N3—C7A1.46 (3)
Ga8—O221.940 (4)N3—H3C0.8900
Ga8—F21.956 (3)N3—H3D0.8900
Ga8—F32.010 (4)N3—H3E0.8900
P1—O41.527 (4)C7A—C8A1.536 (19)
P1—O31.531 (4)C7A—H7A10.9700
P1—O21.545 (5)C7A—H7A20.9700
P1—O11.547 (5)C8A—C91.566 (17)
P2—O81.507 (4)C8A—H8A10.9700
P2—O61.538 (4)C8A—H8A20.9700
P2—O51.541 (5)C7B—C8B1.551 (19)
P2—O71.544 (4)C7B—H7B10.9700
P3—O91.519 (5)C7B—H7B20.9700
P3—O12iii1.536 (5)C8B—C91.577 (17)
P3—O11ii1.539 (4)C8B—H8B10.9700
P3—O10iii1.541 (4)C8B—H8B20.9700
P4—O131.520 (4)C9—C101.453 (17)
P4—O15iv1.533 (4)C9—H9A0.9700
P4—O141.547 (5)C9—H9B0.9700
P4—O16iv1.558 (4)C10—C11B1.582 (18)
P5—O171.529 (4)C10—C11A1.586 (18)
P5—O18ii1.532 (5)C10—H10A0.9700
P5—O19v1.543 (4)C10—H10B0.9700
P5—O201.551 (4)C11A—C121.405 (17)
P6—O221.524 (4)C11A—H11A0.9700
P6—O24vi1.530 (5)C11A—H11B0.9700
P6—O211.540 (4)C11B—C121.458 (18)
P6—O231.560 (5)C11B—H11C0.9700
P7—O261.526 (4)C11B—H11D0.9700
P7—O28iv1.530 (4)C12—N41.4108
P7—O251.536 (4)C12—H12A0.9700
P7—O271.548 (4)C12—H12B0.9700
P8—O32vii1.531 (4)N4—H4C0.9537
P8—O301.534 (5)N4—H4D0.9538
P8—O291.538 (4)N4—H4E0.9464
P8—O31vii1.538 (4)
O11—Ga1—O12106.1 (2)P3vii—O11—Ga1136.7 (3)
O11—Ga1—O7126.1 (2)P3viii—O12—Ga1136.8 (3)
O12—Ga1—O7112.3 (2)P4—O13—Ga8133.8 (3)
O11—Ga1—O18109.6 (2)P4—O14—Ga5139.4 (3)
O12—Ga1—O1893.5 (2)P4v—O15—Ga4134.5 (2)
O7—Ga1—O18104.3 (2)P4v—O16—Ga6125.2 (3)
O33—Ga2—O9111.6 (9)P5—O17—Ga7132.3 (3)
O33—Ga2—O1100.2 (4)P5vii—O18—Ga1146.7 (3)
O9—Ga2—O1118.8 (4)P5iv—O19—Ga5133.0 (3)
O33—Ga2—O30104.1 (5)P5—O20—Ga6135.5 (2)
O9—Ga2—O30102.1 (4)P6—O21—Ga4136.9 (2)
O1—Ga2—O30119.3 (8)P6—O22—Ga8132.7 (2)
O1—Ga2B—O30133.2 (2)P6—O23—Ga2B128.0 (3)
O1—Ga2B—O9122.4 (3)P6ix—O24—Ga3149.4 (3)
O30—Ga2B—O9103.5 (3)P7—O25—Ga5122.4 (3)
O1—Ga2B—O2392.1 (4)P7—O26—Ga8130.8 (3)
O30—Ga2B—O2395.0 (4)P7—O27—Ga4126.5 (2)
O9—Ga2B—O2392.3 (4)P7v—O28—Ga7131.4 (3)
O1—Ga2B—O3385.3 (4)P8—O29—Ga8130.9 (2)
O30—Ga2B—O3387.7 (4)P8—O30—Ga2B123.3 (3)
O9—Ga2B—O3387.9 (4)P8—O30—Ga2117.4 (3)
O23—Ga2B—O33177.2 (2)Ga2B—O30—Ga218.2 (2)
O6i—Ga3—O5115.5 (2)P8ii—O31—Ga6128.0 (3)
O6i—Ga3—O10122.0 (2)P8ii—O32—Ga7132.7 (3)
O5—Ga3—O10116.5 (2)Ga2—O33—Ga7vii119.7 (4)
O6i—Ga3—O24104.0 (2)Ga2—O33—Ga2B4.8 (3)
O5—Ga3—O2494.7 (2)Ga7vii—O33—Ga2B115.0 (2)
O10—Ga3—O2495.5 (2)C1—N1—H1A109.5
O6i—Ga3—F481.56 (13)C1—N1—H1B109.5
O5—Ga3—F480.95 (16)H1A—N1—H1B109.5
O10—Ga3—F482.96 (18)C1—N1—H1C109.5
O24—Ga3—F4174.13 (15)H1A—N1—H1C109.5
O2—Ga4—O27118.2 (2)H1B—N1—H1C109.5
O2—Ga4—O21129.63 (19)C6—N2—H2A109.5
O27—Ga4—O21111.57 (18)C6—N2—H2B109.5
O2—Ga4—O1593.50 (18)H2A—N2—H2B109.5
O27—Ga4—O1588.48 (17)C6—N2—H2C109.5
O21—Ga4—O1595.09 (18)H2A—N2—H2C109.5
O2—Ga4—F284.55 (16)H2B—N2—H2C109.5
O27—Ga4—F289.03 (16)C2—C1—N1128.7 (19)
O21—Ga4—F289.13 (16)C2—C1—H1D105.1
O15—Ga4—F2175.66 (17)N1—C1—H1D105.1
O14—Ga5—O8120.4 (2)C2—C1—H1E105.1
O14—Ga5—O25134.0 (2)N1—C1—H1E105.1
O8—Ga5—O25105.5 (2)H1D—C1—H1E105.9
O14—Ga5—O1989.48 (19)C1—C2—C3110.9 (16)
O8—Ga5—O1991.55 (19)C1—C2—H2D109.4
O25—Ga5—O1991.68 (19)C3—C2—H2D109.4
O14—Ga5—F387.57 (18)C1—C2—H2E109.4
O8—Ga5—F391.56 (19)C3—C2—H2E109.4
O25—Ga5—F389.03 (17)H2D—C2—H2E108.0
O19—Ga5—F3176.50 (17)C2—C3—C4128.3 (17)
O16—Ga6—O31117.27 (19)C2—C3—H3A105.2
O16—Ga6—O20130.63 (18)C4—C3—H3A105.2
O31—Ga6—O20111.19 (18)C2—C3—H3B105.2
O16—Ga6—O394.20 (18)C4—C3—H3B105.2
O31—Ga6—O388.42 (18)H3A—C3—H3B105.9
O20—Ga6—O396.01 (18)C3—C4—C5106.5 (17)
O16—Ga6—F184.36 (16)C3—C4—H4A110.4
O31—Ga6—F189.16 (16)C5—C4—H4A110.4
O20—Ga6—F187.54 (16)C3—C4—H4B110.4
O3—Ga6—F1176.25 (18)C5—C4—H4B110.4
O28—Ga7—O4ii89.05 (18)H4A—C4—H4B108.6
O28—Ga7—O32178.22 (18)C6—C5—C4105.7 (18)
O4ii—Ga7—O3289.47 (17)C6—C5—H5A110.6
O28—Ga7—O1794.4 (2)C4—C5—H5A110.6
O4ii—Ga7—O1796.13 (18)C6—C5—H5B110.6
O32—Ga7—O1786.78 (18)C4—C5—H5B110.6
O28—Ga7—F195.18 (16)H5A—C5—H5B108.7
O4ii—Ga7—F1173.45 (16)C5—C6—N2109.7 (18)
O32—Ga7—F186.22 (16)C5—C6—H6A109.7
O17—Ga7—F188.55 (17)N2—C6—H6A109.7
O28—Ga7—O33ii90.4 (2)C5—C6—H6B109.7
O4ii—Ga7—O33ii90.83 (18)N2—C6—H6B109.7
O32—Ga7—O33ii88.63 (19)H6A—C6—H6B108.2
O17—Ga7—O33ii171.62 (17)C7B—N3—C7A30.9 (12)
F1—Ga7—O33ii84.15 (17)C7B—N3—H3C138.8
O29—Ga8—O1389.08 (17)C7A—N3—H3C109.5
O29—Ga8—O26178.08 (19)C7B—N3—H3D86.6
O13—Ga8—O2690.54 (16)C7A—N3—H3D109.5
O29—Ga8—O2293.97 (19)H3C—N3—H3D109.5
O13—Ga8—O2294.02 (18)C7B—N3—H3E99.5
O26—Ga8—O2287.93 (18)C7A—N3—H3E109.5
O29—Ga8—F294.07 (15)H3C—N3—H3E109.5
O13—Ga8—F2175.01 (16)H3D—N3—H3E109.5
O26—Ga8—F286.18 (15)N3—C7A—C8A118 (2)
O22—Ga8—F289.63 (16)N3—C7A—H7A1107.8
O29—Ga8—F389.61 (18)C8A—C7A—H7A1107.8
O13—Ga8—F390.52 (17)N3—C7A—H7A2107.8
O26—Ga8—F388.51 (17)C8A—C7A—H7A2107.8
O22—Ga8—F3174.26 (16)H7A1—C7A—H7A2107.1
F2—Ga8—F385.64 (15)C7A—C8A—C9104.3 (17)
O4—P1—O3109.1 (2)C7A—C8A—H8A1110.9
O4—P1—O2107.5 (2)C9—C8A—H8A1110.9
O3—P1—O2111.5 (2)C7A—C8A—H8A2110.9
O4—P1—O1114.4 (2)C9—C8A—H8A2110.9
O3—P1—O1108.4 (3)H8A1—C8A—H8A2108.9
O2—P1—O1106.0 (3)N3—C7B—C8B117.4 (19)
O8—P2—O6110.3 (3)N3—C7B—H7B1108.0
O8—P2—O5105.2 (3)C8B—C7B—H7B1108.0
O6—P2—O5111.7 (3)N3—C7B—H7B2108.0
O8—P2—O7108.8 (3)C8B—C7B—H7B2108.0
O6—P2—O7110.4 (3)H7B1—C7B—H7B2107.2
O5—P2—O7110.2 (3)C7B—C8B—C9104.9 (16)
O9—P3—O12iii105.2 (3)C7B—C8B—H8B1110.8
O9—P3—O11ii109.1 (3)C9—C8B—H8B1110.8
O12iii—P3—O11ii112.7 (3)C7B—C8B—H8B2110.8
O9—P3—O10iii108.6 (3)C9—C8B—H8B2110.8
O12iii—P3—O10iii111.0 (3)H8B1—C8B—H8B2108.8
O11ii—P3—O10iii110.0 (3)C10—C9—C8A85.9 (13)
O13—P4—O15iv108.2 (2)C10—C9—C8B138.9 (15)
O13—P4—O14114.5 (2)C8A—C9—C8B55.6 (13)
O15iv—P4—O14109.6 (3)C10—C9—H9A114.3
O13—P4—O16iv107.8 (2)C8A—C9—H9A114.3
O15iv—P4—O16iv111.0 (2)C8B—C9—H9A75.3
O14—P4—O16iv105.8 (2)C10—C9—H9B114.3
O17—P5—O18ii106.5 (3)C8A—C9—H9B114.3
O17—P5—O19v111.2 (2)C8B—C9—H9B96.2
O18ii—P5—O19v109.2 (3)H9A—C9—H9B111.5
O17—P5—O20113.2 (2)C9—C10—C11B137.9 (16)
O18ii—P5—O20107.2 (2)C9—C10—C11A78.1 (12)
O19v—P5—O20109.4 (2)C11B—C10—C11A63.1 (14)
O22—P6—O24vi107.0 (3)C9—C10—H10A115.5
O22—P6—O21114.4 (2)C11B—C10—H10A71.7
O24vi—P6—O21107.9 (3)C11A—C10—H10A115.5
O22—P6—O23108.1 (3)C9—C10—H10B115.5
O24vi—P6—O23110.9 (3)C11B—C10—H10B96.2
O21—P6—O23108.5 (3)C11A—C10—H10B115.5
O26—P7—O28iv109.6 (3)H10A—C10—H10B112.6
O26—P7—O25110.3 (2)C12—C11A—C10106.0 (14)
O28iv—P7—O25110.3 (3)C12—C11A—H11A110.5
O26—P7—O27111.7 (2)C10—C11A—H11A110.5
O28iv—P7—O27107.3 (2)C12—C11A—H11B110.5
O25—P7—O27107.5 (2)C10—C11A—H11B110.5
O32vii—P8—O30110.0 (2)H11A—C11A—H11B108.7
O32vii—P8—O29110.0 (2)C12—C11B—C10103.7 (15)
O30—P8—O29110.4 (3)C12—C11B—H11C111.0
O32vii—P8—O31vii111.9 (2)C10—C11B—H11C111.0
O30—P8—O31vii107.3 (3)C12—C11B—H11D111.0
O29—P8—O31vii107.3 (2)C10—C11B—H11D111.0
Ga7—F1—Ga6129.47 (17)H11C—C11B—H11D109.0
Ga8—F2—Ga4127.84 (17)C11A—C12—N4141.1 (10)
Ga8—F3—Ga5118.7 (2)C11A—C12—C11B70.7 (15)
Ga3—F4—Ga3i115.5 (2)N4—C12—C11B126.0 (9)
P1—O1—Ga2B143.3 (4)C11A—C12—H12A101.7
P1—O1—Ga2128.7 (5)N4—C12—H12A101.7
Ga2B—O1—Ga218.2 (2)C11B—C12—H12A31.1
P1—O2—Ga4125.8 (3)C11A—C12—H12B101.7
P1—O3—Ga6134.8 (2)N4—C12—H12B101.7
P1—O4—Ga7vii134.0 (3)C11B—C12—H12B112.6
P2—O5—Ga3130.7 (3)H12A—C12—H12B104.7
P2—O6—Ga3i131.3 (3)C12—N4—H4C109.6
P2—O7—Ga1131.9 (3)C12—N4—H4D109.3
P2—O8—Ga5149.9 (3)H4C—N4—H4D108.9
P3—O9—Ga2138.5 (6)C12—N4—H4E110.3
P3—O9—Ga2B150.1 (4)H4C—N4—H4E109.4
Ga2—O9—Ga2B18.9 (3)H4D—N4—H4E109.4
P3viii—O10—Ga3129.8 (3)
O28—Ga7—F1—Ga6152.8 (3)O4ii—Ga7—O17—P5163.7 (4)
O4ii—Ga7—F1—Ga677.2 (15)O32—Ga7—O17—P574.6 (4)
O32—Ga7—F1—Ga628.3 (3)F1—Ga7—O17—P511.7 (4)
O17—Ga7—F1—Ga658.5 (3)O33ii—Ga7—O17—P517.7 (16)
O33ii—Ga7—F1—Ga6117.3 (3)O11—Ga1—O18—P5vii19.4 (7)
O16—Ga6—F1—Ga7178.3 (3)O12—Ga1—O18—P5vii127.9 (6)
O31—Ga6—F1—Ga760.8 (3)O7—Ga1—O18—P5vii118.0 (6)
O20—Ga6—F1—Ga750.5 (3)O14—Ga5—O19—P5iv63.0 (4)
O3—Ga6—F1—Ga7111 (2)O8—Ga5—O19—P5iv176.6 (4)
O29—Ga8—F2—Ga4152.3 (2)O25—Ga5—O19—P5iv71.0 (4)
O13—Ga8—F2—Ga478.6 (19)F3—Ga5—O19—P5iv31 (3)
O26—Ga8—F2—Ga429.6 (2)O17—P5—O20—Ga646.8 (4)
O22—Ga8—F2—Ga458.4 (2)O18ii—P5—O20—Ga6163.9 (3)
F3—Ga8—F2—Ga4118.4 (2)O19v—P5—O20—Ga677.8 (4)
O2—Ga4—F2—Ga8177.7 (3)O16—Ga6—O20—P569.2 (4)
O27—Ga4—F2—Ga863.8 (3)O31—Ga6—O20—P599.4 (4)
O21—Ga4—F2—Ga847.8 (2)O3—Ga6—O20—P5170.0 (3)
O15—Ga4—F2—Ga8118.8 (19)F1—Ga6—O20—P511.2 (3)
O29—Ga8—F3—Ga5151.4 (2)O22—P6—O21—Ga439.1 (5)
O13—Ga8—F3—Ga562.3 (2)O24vi—P6—O21—Ga4158.0 (4)
O26—Ga8—F3—Ga528.2 (2)O23—P6—O21—Ga481.7 (4)
O22—Ga8—F3—Ga579.9 (18)O2—Ga4—O21—P672.7 (4)
F2—Ga8—F3—Ga5114.5 (2)O27—Ga4—O21—P698.1 (4)
O14—Ga5—F3—Ga864.7 (2)O15—Ga4—O21—P6171.5 (4)
O8—Ga5—F3—Ga8174.9 (2)F2—Ga4—O21—P69.5 (4)
O25—Ga5—F3—Ga869.4 (2)O24vi—P6—O22—Ga8136.6 (4)
O19—Ga5—F3—Ga832 (3)O21—P6—O22—Ga817.1 (5)
O6i—Ga3—F4—Ga3i69.26 (15)O23—P6—O22—Ga8103.9 (4)
O5—Ga3—F4—Ga3i48.38 (15)O29—Ga8—O22—P6115.1 (4)
O10—Ga3—F4—Ga3i166.76 (14)O13—Ga8—O22—P6155.6 (4)
O24—Ga3—F4—Ga3i91 (2)O26—Ga8—O22—P665.2 (4)
O4—P1—O1—Ga2B1.3 (7)F2—Ga8—O22—P621.0 (4)
O3—P1—O1—Ga2B123.2 (6)F3—Ga8—O22—P613 (2)
O2—P1—O1—Ga2B117.0 (6)O22—P6—O23—Ga2B56.5 (4)
O4—P1—O1—Ga214.6 (6)O24vi—P6—O23—Ga2B173.6 (3)
O3—P1—O1—Ga2107.3 (6)O21—P6—O23—Ga2B68.1 (4)
O2—P1—O1—Ga2132.9 (6)O1—Ga2B—O23—P664.2 (4)
O30—Ga2B—O1—P150.0 (13)O30—Ga2B—O23—P669.5 (4)
O9—Ga2B—O1—P1117.0 (6)O9—Ga2B—O23—P6173.2 (4)
O23—Ga2B—O1—P1148.9 (6)O33—Ga2B—O23—P691 (4)
O33—Ga2B—O1—P132.4 (6)O6i—Ga3—O24—P6ix10.0 (8)
O30—Ga2B—O1—Ga293.3 (13)O5—Ga3—O24—P6ix107.7 (8)
O9—Ga2B—O1—Ga273.7 (6)O10—Ga3—O24—P6ix135.0 (8)
O23—Ga2B—O1—Ga2167.8 (6)F4—Ga3—O24—P6ix150.1 (17)
O33—Ga2B—O1—Ga210.9 (5)O26—P7—O25—Ga514.2 (4)
O33—Ga2—O1—P116.8 (7)O28iv—P7—O25—Ga5107.1 (3)
O9—Ga2—O1—P1138.5 (8)O27—P7—O25—Ga5136.2 (3)
O30—Ga2—O1—P195.9 (10)O14—Ga5—O25—P722.8 (5)
O33—Ga2—O1—Ga2B165.1 (8)O8—Ga5—O25—P7154.2 (3)
O9—Ga2—O1—Ga2B73.2 (8)O19—Ga5—O25—P7113.7 (3)
O30—Ga2—O1—Ga2B52.4 (11)F3—Ga5—O25—P762.8 (3)
O4—P1—O2—Ga4123.4 (3)O28iv—P7—O26—Ga8179.0 (3)
O3—P1—O2—Ga4117.1 (3)O25—P7—O26—Ga857.4 (4)
O1—P1—O2—Ga40.7 (4)O27—P7—O26—Ga862.1 (4)
O27—Ga4—O2—P1158.3 (3)O29—Ga8—O26—P755 (5)
O21—Ga4—O2—P112.0 (4)O13—Ga8—O26—P7133.9 (3)
O15—Ga4—O2—P1111.6 (3)O22—Ga8—O26—P7132.0 (3)
F2—Ga4—O2—P172.3 (3)F2—Ga8—O26—P742.3 (3)
O4—P1—O3—Ga6159.6 (3)F3—Ga8—O26—P743.4 (3)
O2—P1—O3—Ga641.0 (5)O26—P7—O27—Ga40.4 (4)
O1—P1—O3—Ga675.3 (4)O28iv—P7—O27—Ga4119.8 (3)
O16—Ga6—O3—P136.9 (4)O25—P7—O27—Ga4121.5 (3)
O31—Ga6—O3—P1154.1 (4)O2—Ga4—O27—P7128.6 (3)
O20—Ga6—O3—P194.8 (4)O21—Ga4—O27—P743.4 (4)
F1—Ga6—O3—P1104 (2)O15—Ga4—O27—P7138.3 (3)
O3—P1—O4—Ga7vii115.2 (4)F2—Ga4—O27—P745.3 (3)
O2—P1—O4—Ga7vii123.7 (3)O4ii—Ga7—O28—P7v167.5 (4)
O1—P1—O4—Ga7vii6.4 (5)O32—Ga7—O28—P7v159 (6)
O8—P2—O5—Ga3158.1 (4)O17—Ga7—O28—P7v71.5 (4)
O6—P2—O5—Ga382.2 (4)F1—Ga7—O28—P7v17.5 (4)
O7—P2—O5—Ga340.9 (5)O33ii—Ga7—O28—P7v101.6 (4)
O6i—Ga3—O5—P2103.3 (4)O32vii—P8—O29—Ga855.8 (4)
O10—Ga3—O5—P250.2 (5)O30—P8—O29—Ga865.8 (4)
O24—Ga3—O5—P2148.8 (4)O31vii—P8—O29—Ga8177.6 (3)
F4—Ga3—O5—P227.2 (4)O13—Ga8—O29—P8161.3 (4)
O8—P2—O6—Ga3i156.0 (4)O26—Ga8—O29—P8120 (5)
O5—P2—O6—Ga3i39.4 (5)O22—Ga8—O29—P867.3 (4)
O7—P2—O6—Ga3i83.7 (4)F2—Ga8—O29—P822.6 (4)
O8—P2—O7—Ga1153.1 (3)F3—Ga8—O29—P8108.2 (4)
O6—P2—O7—Ga131.9 (5)O32vii—P8—O30—Ga2B15.3 (6)
O5—P2—O7—Ga192.0 (4)O29—P8—O30—Ga2B106.2 (5)
O11—Ga1—O7—P231.0 (5)O31vii—P8—O30—Ga2B137.2 (5)
O12—Ga1—O7—P2101.1 (4)O32vii—P8—O30—Ga24.7 (7)
O18—Ga1—O7—P2158.9 (4)O29—P8—O30—Ga2126.2 (6)
O6—P2—O8—Ga528.4 (7)O31vii—P8—O30—Ga2117.2 (7)
O5—P2—O8—Ga5149.0 (6)O1—Ga2B—O30—P818.1 (12)
O7—P2—O8—Ga592.9 (6)O9—Ga2B—O30—P8150.7 (4)
O14—Ga5—O8—P227.5 (7)O23—Ga2B—O30—P8115.7 (4)
O25—Ga5—O8—P2150.0 (6)O33—Ga2B—O30—P863.3 (4)
O19—Ga5—O8—P2117.8 (6)O1—Ga2B—O30—Ga294.6 (12)
F3—Ga5—O8—P260.6 (6)O9—Ga2B—O30—Ga274.2 (5)
O12iii—P3—O9—Ga2174.7 (8)O23—Ga2B—O30—Ga2167.8 (6)
O11ii—P3—O9—Ga253.5 (8)O33—Ga2B—O30—Ga213.1 (5)
O10iii—P3—O9—Ga266.4 (8)O33—Ga2—O30—P847.9 (7)
O12iii—P3—O9—Ga2B148.7 (9)O9—Ga2—O30—P8164.1 (5)
O11ii—P3—O9—Ga2B27.5 (10)O1—Ga2—O30—P862.6 (10)
O10iii—P3—O9—Ga2B92.4 (9)O33—Ga2—O30—Ga2B161.6 (8)
O33—Ga2—O9—P341.7 (7)O9—Ga2—O30—Ga2B82.2 (7)
O1—Ga2—O9—P374.1 (15)O1—Ga2—O30—Ga2B51.1 (10)
O30—Ga2—O9—P3152.3 (5)O16—Ga6—O31—P8ii127.6 (3)
O33—Ga2—O9—Ga2B179.1 (6)O20—Ga6—O31—P8ii42.6 (4)
O1—Ga2—O9—Ga2B63.3 (9)O3—Ga6—O31—P8ii138.5 (3)
O30—Ga2—O9—Ga2B70.2 (9)F1—Ga6—O31—P8ii44.4 (3)
O1—Ga2B—O9—P319.9 (14)O28—Ga7—O32—P8ii101 (6)
O30—Ga2B—O9—P3150.4 (6)O4ii—Ga7—O32—P8ii134.4 (4)
O23—Ga2B—O9—P3113.9 (9)O17—Ga7—O32—P8ii129.4 (4)
O33—Ga2B—O9—P363.3 (9)F1—Ga7—O32—P8ii40.6 (3)
O1—Ga2B—O9—Ga283.8 (7)O33ii—Ga7—O32—P8ii43.6 (4)
O30—Ga2B—O9—Ga286.5 (8)O9—Ga2—O33—Ga7vii173.3 (2)
O23—Ga2B—O9—Ga2177.8 (5)O1—Ga2—O33—Ga7vii60.0 (4)
O33—Ga2B—O9—Ga20.6 (4)O30—Ga2—O33—Ga7vii64.0 (4)
O6i—Ga3—O10—P3viii50.2 (4)O9—Ga2—O33—Ga2B177 (2)
O5—Ga3—O10—P3viii101.4 (4)O1—Ga2—O33—Ga2B50.4 (18)
O24—Ga3—O10—P3viii160.5 (4)O30—Ga2—O33—Ga2B74 (2)
F4—Ga3—O10—P3viii25.2 (3)O1—Ga2B—O33—Ga2125.3 (19)
O12—Ga1—O11—P3vii50.2 (5)O30—Ga2B—O33—Ga2101.0 (19)
O7—Ga1—O11—P3vii84.2 (5)O9—Ga2B—O33—Ga22.6 (18)
O18—Ga1—O11—P3vii150.1 (4)O23—Ga2B—O33—Ga298 (5)
O11—Ga1—O12—P3viii100.1 (5)O1—Ga2B—O33—Ga7vii63.8 (2)
O7—Ga1—O12—P3viii41.3 (5)O30—Ga2B—O33—Ga7vii69.8 (3)
O18—Ga1—O12—P3viii148.3 (5)O9—Ga2B—O33—Ga7vii173.5 (2)
O15iv—P4—O13—Ga8117.0 (3)O23—Ga2B—O33—Ga7vii91 (4)
O14—P4—O13—Ga85.5 (4)N1—C1—C2—C384 (3)
O16iv—P4—O13—Ga8123.0 (3)C1—C2—C3—C4158 (3)
O29—Ga8—O13—P4111.9 (4)C2—C3—C4—C5152 (3)
O26—Ga8—O13—P466.2 (4)C3—C4—C5—C6116 (2)
O22—Ga8—O13—P4154.2 (3)C4—C5—C6—N2171.0 (14)
F2—Ga8—O13—P417 (2)C7B—N3—C7A—C8A21 (2)
F3—Ga8—O13—P422.3 (3)N3—C7A—C8A—C9171.9 (18)
O13—P4—O14—Ga51.0 (6)C7A—N3—C7B—C8B1 (2)
O15iv—P4—O14—Ga5122.7 (4)N3—C7B—C8B—C9174.8 (17)
O16iv—P4—O14—Ga5117.6 (4)C7A—C8A—C9—C10173.4 (19)
O8—Ga5—O14—P4121.8 (4)C7A—C8A—C9—C8B8.8 (17)
O25—Ga5—O14—P454.8 (6)C7B—C8B—C9—C1042 (3)
O19—Ga5—O14—P4146.7 (5)C7B—C8B—C9—C8A18.3 (17)
F3—Ga5—O14—P431.5 (5)C8A—C9—C10—C11B73 (3)
O2—Ga4—O15—P4v39.1 (4)C8B—C9—C10—C11B54 (4)
O27—Ga4—O15—P4v157.2 (4)C8A—C9—C10—C11A96 (2)
O21—Ga4—O15—P4v91.2 (4)C8B—C9—C10—C11A76 (3)
F2—Ga4—O15—P4v102.2 (19)C9—C10—C11A—C12166 (2)
O31—Ga6—O16—P4v158.9 (3)C11B—C10—C11A—C1231.0 (18)
O20—Ga6—O16—P4v9.1 (4)C9—C10—C11B—C1254 (3)
O3—Ga6—O16—P4v110.7 (3)C11A—C10—C11B—C1229.4 (17)
F1—Ga6—O16—P4v72.8 (3)C10—C11A—C12—N4155.7 (9)
O18ii—P5—O17—Ga7147.2 (3)C10—C11A—C12—C11B31.8 (18)
O19v—P5—O17—Ga793.9 (4)C10—C11B—C12—C11A31.5 (18)
O20—P5—O17—Ga729.7 (4)C10—C11B—C12—N4171.4 (8)
O28—Ga7—O17—P5106.8 (4)
Symmetry codes: (i) x+1, y+2, z; (ii) x+1/2, y1/2, z; (iii) x1/2, y+3/2, z; (iv) x+1/2, y+1/2, z+1; (v) x+1/2, y1/2, z+1; (vi) x1/2, 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.
 

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