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The reaction of a third generation tetra­topic tris­(pyrazol­yl)methane ligand, namely 1,2,4,5-{[2,2,2-tris­(1H-pyrazol-1-yl)eth­oxy]meth­yl}benzene {1,2,4,5-C6H2[CH2OCH2C(pz)3]4, L4}, and [Cd2(thf)5](BF4)4 (thf is tetra­hydro­furan) produces the coordination polymer catena-poly[[[bis­[aceto­nitrile­cadmium(II)]-[mu]4-1,2,4,5-{[2,2,2-tris­(1H-pyrazol-1-yl)eth­oxy]meth­yl}benzene] tetra­kis­(tetra­fluoro­borate)]-diethyl ether-aceto­nitrile (1/2/2)], {[Cd2(CH3CN)2(C54H54N24O4)](BF4)4·2C4H10O·2CH3CN}n. The CdII center is coordinated in a [kappa]3-fashion by one tris­(pyrazol­yl)methane group and in a [kappa]2-[kappa]0 fashion by another, while the sixth coordination site on the CdII cation is occupied by an aceto­nitrile mol­ecule. This bonding mode of the ligand generates an infinite one-dimensional structure built upon 32-atom metallomacrocycles connected by the C6H2 spacer. This com­pound is isostructural with the silver(I) analogue of this ligand, i.e. {[Ag2(L4)](BF4)2·4CH3CN}n, thus showing the tendency of this system to form metal-based macrocyclic architectures.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961600783X/yp3121sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961600783X/yp3121Isup2.hkl
Contains datablock I

CCDC reference: 1479536

Computing details top

Data collection: SMART-NT (Bruker, 2000); cell refinement: SAINT-Plus-NT (Bruker, 1998); data reduction: SAINT-Plus-NT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

catena-Poly[[[[bis[acetonitrilecadmium(II)]-µ-4-1,2,4,5-([2,2,2-tris(1H-pyrazol-1-yl)ethoxy]methyl}benzene] tetrakis(tetrafluoridoborate)]–diethyl ether–acetonitrile (1/2/2)], top
Crystal data top
[Cd2(C2H3N)2(C54H54N24O4)](BF4)4·2C4H10O·2C2H3NF(000) = 2020
Mr = 1987.71Dx = 1.557 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 14.4909 (6) ÅCell parameters from 6781 reflections
b = 16.1418 (7) Åθ = 2.3–22.4°
c = 18.2891 (8) ŵ = 0.60 mm1
β = 97.687 (1)°T = 150 K
V = 4239.5 (3) Å3Irregular, colorless
Z = 20.28 × 0.18 × 0.10 mm
Data collection top
Bruker SMART APEX CCD
diffractometer
3844 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.092
Graphite monochromatorθmax = 22.5°, θmin = 1.7°
ω scansh = 1515
23397 measured reflectionsk = 1517
5579 independent reflectionsl = 1919
Refinement top
Refinement on F238 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.078H-atom parameters constrained
wR(F2) = 0.178 w = 1/[σ2(Fo2) + (0.0634P)2 + 11.2944P]
where P = (Fo2 + 2Fc2)/3
S = 1.14(Δ/σ)max < 0.001
5579 reflectionsΔρmax = 0.98 e Å3
570 parametersΔρmin = 0.63 e Å3
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(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)
Cd0.04860 (4)0.49666 (5)0.22415 (4)0.0455 (3)
C10.1697 (6)0.4205 (6)0.2810 (5)0.050 (3)
C20.2669 (6)0.3844 (6)0.3036 (5)0.048 (2)
H2A0.26170.32790.32380.058*
H2B0.30030.38050.25990.058*
C30.4080 (6)0.4007 (7)0.3813 (6)0.060 (3)
H3A0.44460.39780.33930.072*
H3B0.40180.34390.40040.072*
C40.4564 (6)0.4547 (7)0.4405 (5)0.047 (2)
C50.5053 (6)0.5255 (6)0.4274 (5)0.043 (3)
C60.4506 (6)0.4317 (7)0.5138 (6)0.054 (3)
H60.41460.38450.52270.065*
C70.5148 (7)0.5528 (7)0.3506 (5)0.063 (3)
H7A0.46870.52350.31490.076*
H7B0.50290.61310.34560.076*
C80.6176 (6)0.5554 (6)0.2622 (5)0.049 (3)
H8A0.60380.61500.25370.058*
H8B0.57270.52320.22770.058*
C90.7144 (6)0.5377 (5)0.2465 (5)0.036 (2)
C110.2561 (7)0.5415 (7)0.2309 (5)0.053 (3)
H110.31760.51990.23940.064*
C120.2310 (7)0.6132 (7)0.1989 (6)0.057 (3)
H120.27090.65390.18230.068*
C130.1317 (7)0.6171 (7)0.1943 (5)0.055 (3)
H130.09350.66070.17240.066*
C210.1567 (8)0.3001 (7)0.1893 (6)0.061 (3)
H210.21800.27820.19790.074*
C220.0864 (9)0.2727 (7)0.1397 (6)0.071 (3)
H220.08940.22910.10520.085*
C230.0089 (8)0.3198 (7)0.1482 (6)0.065 (3)
H230.05160.31160.12210.079*
C310.1440 (7)0.3922 (6)0.4126 (5)0.052 (3)
H310.20130.36580.42990.062*
C320.0719 (7)0.4050 (6)0.4519 (5)0.058 (3)
H320.06870.39000.50170.069*
C330.0044 (7)0.4444 (7)0.4039 (5)0.059 (3)
H330.05470.46070.41600.070*
C410.7675 (8)0.6483 (6)0.3415 (5)0.051 (3)
H410.71050.65640.36080.061*
C420.8467 (8)0.6917 (6)0.3619 (5)0.053 (3)
H420.85730.73460.39750.064*
C430.9092 (7)0.6582 (6)0.3182 (5)0.055 (3)
H430.97180.67630.31990.067*
C510.6840 (7)0.3892 (7)0.2770 (6)0.064 (3)
H510.62020.39340.28340.077*
C520.7372 (7)0.3190 (6)0.2828 (6)0.058 (3)
H520.71850.26500.29540.069*
C530.8235 (7)0.3428 (6)0.2665 (5)0.055 (3)
H530.87490.30630.26590.067*
C610.6869 (6)0.5028 (7)0.1122 (5)0.052 (2)
H610.67860.44450.11540.062*
C620.6718 (6)0.5498 (7)0.0506 (5)0.054 (3)
H620.65280.53100.00170.064*
C630.6895 (6)0.6298 (6)0.0728 (5)0.049 (3)
H630.68410.67630.04060.059*
N110.1014 (5)0.5496 (5)0.2257 (4)0.056 (2)
N120.1777 (5)0.5042 (5)0.2496 (4)0.0459 (18)
N210.0318 (6)0.3780 (5)0.1980 (4)0.051 (2)
N220.1231 (5)0.3654 (5)0.2250 (4)0.0419 (19)
N310.0321 (5)0.4564 (5)0.3394 (4)0.047 (2)
N320.1191 (5)0.4242 (4)0.3443 (4)0.0409 (18)
N410.8719 (5)0.5986 (4)0.2740 (4)0.0409 (19)
N420.7816 (5)0.5920 (4)0.2896 (4)0.0389 (18)
N510.8258 (5)0.4230 (4)0.2517 (4)0.0396 (18)
N520.7405 (5)0.4520 (5)0.2605 (4)0.0424 (19)
N610.7155 (5)0.6343 (4)0.1458 (4)0.0415 (18)
N620.7161 (5)0.5551 (4)0.1684 (4)0.0358 (17)
O10.3165 (4)0.4353 (4)0.3569 (3)0.0498 (16)
O20.6060 (4)0.5346 (4)0.3360 (3)0.0448 (16)
C710.1078 (7)0.5319 (6)0.0411 (7)0.058 (3)
C720.1382 (8)0.5422 (8)0.0383 (5)0.085 (4)
H72A0.18860.58320.04580.127*
H72B0.16070.48910.05960.127*
H72C0.08570.56140.06250.127*
N710.0834 (5)0.5256 (5)0.1021 (5)0.053 (2)
B10.1796 (9)0.7003 (9)0.0062 (7)0.056 (3)
F10.2259 (5)0.7367 (4)0.0670 (4)0.107 (3)
F20.2287 (5)0.6400 (6)0.0172 (5)0.130 (3)
F30.1639 (6)0.7577 (5)0.0485 (4)0.118 (3)
F40.0970 (5)0.6706 (5)0.0203 (4)0.099 (2)
B20.5712 (11)0.6351 (10)0.8446 (8)0.073 (4)
F50.5462 (5)0.5715 (6)0.7997 (5)0.133 (3)
F60.5771 (6)0.7012 (6)0.7957 (4)0.136 (4)
F70.5117 (6)0.6533 (6)0.8898 (4)0.141 (4)
F80.6572 (5)0.6222 (5)0.8772 (4)0.109 (3)
C91A0.6323 (15)0.8558 (17)0.0442 (16)0.126 (8)*0.6
H91A0.63320.80390.01630.189*0.6
H91B0.59050.85000.09070.189*0.6
H91C0.61000.90080.01500.189*0.6
C92A0.7291 (17)0.876 (2)0.060 (2)0.172 (12)*0.6
H92A0.73000.88050.11410.207*0.6
H92B0.75100.92840.03650.207*0.6
O3A0.7873 (15)0.8083 (15)0.0308 (12)0.166 (7)*0.6
C93A0.836 (2)0.8354 (15)0.0342 (15)0.123 (7)*0.6
H93A0.79180.85070.06900.148*0.6
H93B0.87260.88510.02510.148*0.6
C94A0.8997 (15)0.7669 (14)0.0669 (12)0.078 (5)*0.6
H94A0.86820.73410.10120.116*0.6
H94B0.95660.79120.09330.116*0.6
H94C0.91590.73110.02720.116*0.6
C91B0.681 (3)0.865 (3)0.0864 (19)0.126 (8)*0.4
H91D0.72450.84020.11720.189*0.4
H91E0.65590.91640.10930.189*0.4
H91F0.63050.82610.08180.189*0.4
C92B0.733 (3)0.884 (3)0.010 (2)0.172 (12)*0.4
H92C0.77670.93080.01160.207*0.4
H92D0.68980.89530.02590.207*0.4
O3B0.782 (2)0.807 (2)0.0050 (19)0.166 (7)*0.4
C93B0.857 (3)0.820 (2)0.058 (3)0.123 (7)*0.4
H93C0.83420.85050.09860.148*0.4
H93D0.90000.85690.03590.148*0.4
C94B0.913 (2)0.748 (2)0.0912 (18)0.078 (5)*0.4
H94D0.87170.70820.11100.116*0.4
H94E0.95940.76810.13120.116*0.4
H94F0.94440.72110.05350.116*0.4
N81A0.485 (5)0.710 (4)0.183 (2)0.063 (6)0.4
C81A0.462 (6)0.692 (4)0.1236 (19)0.070 (6)0.4
C82A0.451 (3)0.670 (2)0.0463 (16)0.082 (7)0.4
H82A0.38860.68530.02320.123*0.4
H82B0.46020.61030.04110.123*0.4
H82C0.49760.69990.02210.123*0.4
N81B0.461 (3)0.721 (3)0.1831 (15)0.063 (6)0.6
C81B0.458 (4)0.681 (3)0.1322 (16)0.070 (6)0.6
C82B0.4417 (19)0.6251 (13)0.0703 (11)0.082 (7)0.6
H82D0.37900.63420.04410.123*0.6
H82E0.44730.56770.08780.123*0.6
H82F0.48770.63540.03670.123*0.6
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.0370 (4)0.0541 (5)0.0461 (4)0.0037 (4)0.0082 (3)0.0051 (4)
C10.044 (6)0.055 (7)0.052 (6)0.001 (5)0.012 (5)0.008 (5)
C20.053 (6)0.039 (6)0.053 (6)0.003 (5)0.009 (5)0.008 (5)
C30.045 (6)0.072 (8)0.063 (7)0.019 (5)0.012 (5)0.001 (6)
C40.024 (5)0.065 (7)0.053 (6)0.012 (5)0.011 (4)0.002 (5)
C50.035 (5)0.052 (7)0.046 (6)0.023 (4)0.018 (5)0.016 (5)
C60.041 (6)0.066 (8)0.062 (7)0.012 (5)0.028 (5)0.019 (6)
C70.057 (7)0.084 (8)0.055 (6)0.026 (6)0.029 (5)0.016 (6)
C80.062 (6)0.049 (6)0.040 (5)0.020 (5)0.025 (5)0.014 (5)
C90.036 (5)0.033 (5)0.040 (5)0.002 (4)0.012 (4)0.004 (4)
C110.038 (6)0.062 (7)0.061 (6)0.003 (5)0.010 (5)0.014 (6)
C120.050 (7)0.049 (7)0.075 (7)0.012 (5)0.023 (5)0.007 (6)
C130.067 (8)0.054 (7)0.047 (6)0.006 (5)0.017 (5)0.018 (5)
C210.082 (8)0.049 (7)0.057 (7)0.002 (6)0.022 (6)0.011 (6)
C220.108 (10)0.057 (8)0.051 (7)0.007 (7)0.021 (7)0.010 (6)
C230.070 (8)0.057 (8)0.067 (7)0.011 (6)0.001 (6)0.007 (6)
C310.058 (7)0.045 (7)0.053 (6)0.013 (5)0.007 (5)0.009 (5)
C320.064 (7)0.076 (8)0.036 (5)0.004 (6)0.015 (5)0.004 (5)
C330.051 (6)0.087 (8)0.041 (6)0.018 (6)0.017 (5)0.008 (6)
C410.086 (8)0.038 (6)0.030 (5)0.006 (6)0.016 (5)0.004 (5)
C420.082 (8)0.038 (6)0.038 (6)0.001 (6)0.000 (5)0.012 (5)
C430.053 (6)0.047 (7)0.066 (7)0.011 (5)0.007 (6)0.005 (6)
C510.050 (7)0.052 (8)0.093 (8)0.006 (6)0.022 (6)0.011 (6)
C520.068 (7)0.035 (6)0.074 (7)0.001 (5)0.022 (6)0.016 (5)
C530.066 (7)0.035 (7)0.067 (7)0.001 (5)0.017 (6)0.000 (5)
C610.067 (6)0.043 (6)0.048 (6)0.004 (6)0.015 (5)0.009 (6)
C620.046 (6)0.065 (8)0.049 (6)0.009 (5)0.005 (5)0.006 (6)
C630.049 (6)0.053 (7)0.047 (6)0.007 (5)0.009 (5)0.014 (5)
N110.039 (5)0.057 (6)0.069 (6)0.017 (4)0.000 (4)0.023 (5)
N120.041 (4)0.040 (5)0.057 (5)0.002 (4)0.008 (4)0.005 (4)
N210.058 (6)0.048 (5)0.044 (5)0.012 (4)0.005 (4)0.006 (4)
N220.053 (5)0.040 (5)0.035 (4)0.007 (4)0.014 (4)0.001 (4)
N310.038 (5)0.068 (6)0.037 (4)0.022 (4)0.009 (4)0.015 (4)
N320.045 (5)0.045 (5)0.031 (4)0.007 (4)0.000 (3)0.003 (4)
N410.044 (5)0.033 (5)0.041 (4)0.020 (4)0.009 (4)0.002 (4)
N420.044 (5)0.034 (5)0.041 (4)0.004 (4)0.013 (4)0.001 (4)
N510.031 (4)0.028 (5)0.059 (5)0.014 (3)0.005 (4)0.014 (4)
N520.039 (5)0.035 (5)0.054 (5)0.008 (4)0.009 (4)0.008 (4)
N610.050 (5)0.027 (5)0.050 (5)0.002 (3)0.015 (4)0.004 (4)
N620.042 (4)0.029 (5)0.039 (4)0.002 (3)0.014 (3)0.001 (4)
O10.041 (4)0.053 (4)0.056 (4)0.009 (3)0.009 (3)0.004 (3)
O20.048 (4)0.051 (4)0.040 (3)0.010 (3)0.023 (3)0.011 (3)
C710.037 (6)0.062 (8)0.076 (8)0.014 (5)0.014 (6)0.006 (6)
C720.090 (9)0.129 (11)0.039 (6)0.029 (8)0.020 (6)0.015 (7)
N710.041 (5)0.069 (7)0.048 (5)0.021 (4)0.000 (4)0.007 (4)
B10.054 (8)0.062 (9)0.051 (7)0.005 (7)0.006 (6)0.009 (7)
F10.140 (7)0.073 (5)0.099 (5)0.044 (4)0.017 (5)0.027 (4)
F20.106 (6)0.124 (7)0.156 (8)0.028 (5)0.010 (5)0.069 (6)
F30.134 (7)0.107 (6)0.113 (6)0.017 (5)0.017 (5)0.051 (5)
F40.090 (5)0.132 (7)0.073 (4)0.026 (5)0.009 (4)0.023 (4)
B20.079 (11)0.079 (12)0.064 (9)0.003 (8)0.024 (8)0.003 (9)
F50.092 (6)0.160 (9)0.153 (8)0.043 (6)0.036 (5)0.062 (7)
F60.179 (9)0.139 (8)0.103 (6)0.087 (7)0.070 (6)0.030 (6)
F70.134 (7)0.195 (10)0.113 (6)0.060 (7)0.087 (6)0.016 (6)
F80.067 (5)0.167 (8)0.089 (5)0.011 (5)0.007 (4)0.021 (5)
N81A0.04 (2)0.073 (11)0.076 (6)0.022 (9)0.016 (7)0.002 (5)
C81A0.046 (8)0.089 (12)0.077 (7)0.021 (9)0.012 (7)0.007 (8)
C82A0.062 (10)0.101 (16)0.082 (9)0.027 (14)0.005 (9)0.013 (9)
N81B0.04 (2)0.073 (11)0.076 (6)0.022 (9)0.016 (7)0.002 (5)
C81B0.046 (8)0.089 (12)0.077 (7)0.021 (9)0.012 (7)0.007 (8)
C82B0.062 (10)0.101 (16)0.082 (9)0.027 (14)0.005 (9)0.013 (9)
Geometric parameters (Å, º) top
Cd—N41i2.269 (8)C53—H530.9500
Cd—N712.270 (8)C61—C621.352 (13)
Cd—N51i2.286 (7)C61—N621.354 (11)
Cd—N212.324 (8)C61—H610.9500
Cd—N112.332 (8)C62—C631.368 (13)
Cd—N312.360 (7)C62—H620.9500
C1—N321.451 (11)C63—N611.339 (11)
C1—N221.453 (12)C63—H630.9500
C1—N121.478 (11)N11—N121.351 (9)
C1—C21.530 (12)N21—N221.364 (10)
C2—O11.398 (10)N31—N321.356 (9)
C2—H2A0.9900N41—N421.381 (9)
C2—H2B0.9900N41—Cdiii2.269 (8)
C3—O11.453 (10)N51—N521.351 (9)
C3—C41.490 (13)N51—Cdiii2.286 (7)
C3—H3A0.9900N61—N621.344 (9)
C3—H3B0.9900C71—N711.130 (12)
C4—C51.383 (13)C71—C721.469 (15)
C4—C61.404 (12)C72—H72A0.9800
C5—C6ii1.363 (13)C72—H72B0.9800
C5—C71.495 (12)C72—H72C0.9800
C6—C5ii1.363 (13)B1—F21.311 (14)
C6—H60.9500B1—F41.345 (13)
C7—O21.414 (10)B1—F11.354 (13)
C7—H7A0.9900B1—F31.360 (13)
C7—H7B0.9900B2—F71.305 (14)
C8—O21.422 (9)B2—F81.324 (16)
C8—C91.497 (11)B2—F51.335 (16)
C8—H8A0.9900B2—F61.402 (16)
C8—H8B0.9900C91A—C92A1.505 (15)
C9—N521.448 (11)C91A—H91A0.9800
C9—N621.459 (10)C91A—H91B0.9800
C9—N421.459 (11)C91A—H91C0.9800
C11—C121.326 (13)C92A—O3A1.434 (14)
C11—N121.369 (11)C92A—H92A0.9900
C11—H110.9500C92A—H92B0.9900
C12—C131.432 (13)O3A—C93A1.368 (14)
C12—H120.9500C93A—C94A1.514 (14)
C13—N111.332 (12)C93A—H93A0.9900
C13—H130.9500C93A—H93B0.9900
C21—C221.346 (14)C94A—H94A0.9800
C21—N221.363 (12)C94A—H94B0.9800
C21—H210.9500C94A—H94C0.9800
C22—C231.382 (15)C91B—C92B1.519 (15)
C22—H220.9500C91B—H91D0.9800
C23—N211.320 (12)C91B—H91E0.9800
C23—H230.9500C91B—H91F0.9800
C31—N321.356 (11)C92B—O3B1.432 (15)
C31—C321.360 (12)C92B—H92C0.9900
C31—H310.9500C92B—H92D0.9900
C32—C331.380 (13)O3B—C93B1.370 (15)
C32—H320.9500C93B—C94B1.496 (15)
C33—N311.310 (11)C93B—H93C0.9900
C33—H330.9500C93B—H93D0.9900
C41—N421.349 (10)C94B—H94D0.9800
C41—C421.354 (13)C94B—H94E0.9800
C41—H410.9500C94B—H94F0.9800
C42—C431.394 (13)N81A—C81A1.132 (10)
C42—H420.9500C81A—C82A1.444 (10)
C43—N411.324 (11)C82A—H82A0.9800
C43—H430.9500C82A—H82B0.9800
C51—N521.362 (12)C82A—H82C0.9800
C51—C521.367 (13)N81B—C81B1.129 (9)
C51—H510.9500C81B—C82B1.440 (9)
C52—C531.379 (13)C82B—H82D0.9800
C52—H520.9500C82B—H82E0.9800
C53—N511.324 (11)C82B—H82F0.9800
N41i—Cd—N71100.8 (3)N11—N12—C11110.5 (8)
N41i—Cd—N51i80.0 (3)N11—N12—C1121.2 (7)
N71—Cd—N51i104.2 (3)C11—N12—C1127.7 (8)
N41i—Cd—N21167.3 (3)C23—N21—N22106.6 (8)
N71—Cd—N2191.1 (3)C23—N21—Cd129.9 (7)
N51i—Cd—N2193.0 (3)N22—N21—Cd122.5 (6)
N41i—Cd—N11104.6 (3)C21—N22—N21109.5 (8)
N71—Cd—N1191.2 (3)C21—N22—C1130.5 (9)
N51i—Cd—N11163.0 (2)N21—N22—C1120.0 (7)
N21—Cd—N1179.2 (3)C33—N31—N32106.1 (7)
N41i—Cd—N3193.3 (2)C33—N31—Cd132.0 (6)
N71—Cd—N31162.4 (2)N32—N31—Cd120.7 (5)
N51i—Cd—N3188.5 (3)C31—N32—N31109.7 (7)
N21—Cd—N3175.8 (3)C31—N32—C1128.2 (8)
N11—Cd—N3175.0 (3)N31—N32—C1121.8 (7)
N32—C1—N22110.5 (7)C43—N41—N42104.5 (7)
N32—C1—N12110.3 (8)C43—N41—Cdiii125.8 (7)
N22—C1—N12109.8 (7)N42—N41—Cdiii125.0 (5)
N32—C1—C2110.2 (7)C41—N42—N41109.3 (7)
N22—C1—C2106.3 (8)C41—N42—C9129.2 (8)
N12—C1—C2109.6 (7)N41—N42—C9121.1 (7)
O1—C2—C1109.4 (8)C53—N51—N52105.5 (7)
O1—C2—H2A109.8C53—N51—Cdiii126.5 (6)
C1—C2—H2A109.8N52—N51—Cdiii127.9 (5)
O1—C2—H2B109.8N51—N52—C51110.8 (7)
C1—C2—H2B109.8N51—N52—C9122.1 (7)
H2A—C2—H2B108.2C51—N52—C9126.9 (8)
O1—C3—C4108.6 (8)C63—N61—N62104.2 (7)
O1—C3—H3A110.0N61—N62—C61111.7 (7)
C4—C3—H3A110.0N61—N62—C9119.0 (7)
O1—C3—H3B110.0C61—N62—C9125.4 (8)
C4—C3—H3B110.0C2—O1—C3110.5 (7)
H3A—C3—H3B108.4C7—O2—C8111.3 (6)
C5—C4—C6118.7 (9)N71—C71—C72178.4 (13)
C5—C4—C3124.1 (9)C71—C72—H72A109.5
C6—C4—C3117.2 (10)C71—C72—H72B109.5
C6ii—C5—C4118.6 (8)H72A—C72—H72B109.5
C6ii—C5—C7120.0 (10)C71—C72—H72C109.5
C4—C5—C7121.3 (10)H72A—C72—H72C109.5
C5ii—C6—C4122.6 (9)H72B—C72—H72C109.5
C5ii—C6—H6118.7C71—N71—Cd171.6 (9)
C4—C6—H6118.7F2—B1—F4109.5 (11)
O2—C7—C5108.8 (7)F2—B1—F1111.1 (10)
O2—C7—H7A109.9F4—B1—F1110.7 (10)
C5—C7—H7A109.9F2—B1—F3108.1 (11)
O2—C7—H7B109.9F4—B1—F3108.5 (10)
C5—C7—H7B109.9F1—B1—F3108.9 (11)
H7A—C7—H7B108.3F7—B2—F8114.3 (13)
O2—C8—C9111.7 (7)F7—B2—F5114.5 (14)
O2—C8—H8A109.3F8—B2—F5108.5 (13)
C9—C8—H8A109.3F7—B2—F6109.6 (12)
O2—C8—H8B109.3F8—B2—F6105.8 (12)
C9—C8—H8B109.3F5—B2—F6103.2 (12)
H8A—C8—H8B107.9C92A—C91A—H91A109.5
N52—C9—N62108.5 (7)C92A—C91A—H91B109.5
N52—C9—N42109.8 (7)H91A—C91A—H91B109.5
N62—C9—N42108.4 (7)C92A—C91A—H91C109.5
N52—C9—C8112.2 (7)H91A—C91A—H91C109.5
N62—C9—C8106.8 (7)H91B—C91A—H91C109.5
N42—C9—C8110.9 (7)O3A—C92A—C91A106.4 (19)
C12—C11—N12107.9 (9)O3A—C92A—H92A110.4
C12—C11—H11126.0C91A—C92A—H92A110.4
N12—C11—H11126.0O3A—C92A—H92B110.4
C11—C12—C13106.1 (9)C91A—C92A—H92B110.4
C11—C12—H12126.9H92A—C92A—H92B108.6
C13—C12—H12126.9C93A—O3A—C92A107 (2)
N11—C13—C12109.0 (9)O3A—C93A—C94A109.0 (18)
N11—C13—H13125.5O3A—C93A—H93A109.9
C12—C13—H13125.5C94A—C93A—H93A109.9
C22—C21—N22106.9 (10)O3A—C93A—H93B109.9
C22—C21—H21126.5C94A—C93A—H93B109.9
N22—C21—H21126.5H93A—C93A—H93B108.3
C21—C22—C23107.2 (10)C93A—C94A—H94A109.5
C21—C22—H22126.4C93A—C94A—H94B109.5
C23—C22—H22126.4H94A—C94A—H94B109.5
N21—C23—C22109.7 (10)C93A—C94A—H94C109.5
N21—C23—H23125.2H94A—C94A—H94C109.5
C22—C23—H23125.2H94B—C94A—H94C109.5
N32—C31—C32107.5 (8)C92B—C91B—H91D109.5
N32—C31—H31126.3C92B—C91B—H91E109.5
C32—C31—H31126.3H91D—C91B—H91E109.5
C31—C32—C33105.2 (8)C92B—C91B—H91F109.5
C31—C32—H32127.4H91D—C91B—H91F109.5
C33—C32—H32127.4H91E—C91B—H91F109.5
N31—C33—C32111.4 (9)O3B—C92B—C91B100 (2)
N31—C33—H33124.3O3B—C92B—H92C111.8
C32—C33—H33124.3C91B—C92B—H92C111.8
N42—C41—C42109.9 (9)O3B—C92B—H92D111.8
N42—C41—H41125.1C91B—C92B—H92D111.8
C42—C41—H41125.1H92C—C92B—H92D109.5
C41—C42—C43103.5 (8)C93B—O3B—C92B109 (2)
C41—C42—H42128.3O3B—C93B—C94B121 (3)
C43—C42—H42128.3O3B—C93B—H93C107.1
N41—C43—C42112.8 (9)C94B—C93B—H93C107.1
N41—C43—H43123.6O3B—C93B—H93D107.1
C42—C43—H43123.6C94B—C93B—H93D107.1
N52—C51—C52106.5 (9)H93C—C93B—H93D106.8
N52—C51—H51126.7C93B—C94B—H94D109.5
C52—C51—H51126.7C93B—C94B—H94E109.5
C51—C52—C53105.7 (9)H94D—C94B—H94E109.5
C51—C52—H52127.1C93B—C94B—H94F109.5
C53—C52—H52127.1H94D—C94B—H94F109.5
N51—C53—C52111.4 (9)H94E—C94B—H94F109.5
N51—C53—H53124.3N81A—C81A—C82A169 (8)
C52—C53—H53124.3C81A—C82A—H82A109.5
C62—C61—N62106.4 (9)C81A—C82A—H82B109.5
C62—C61—H61126.8H82A—C82A—H82B109.5
N62—C61—H61126.8C81A—C82A—H82C109.5
C61—C62—C63106.3 (9)H82A—C82A—H82C109.5
C61—C62—H62126.9H82B—C82A—H82C109.5
C63—C62—H62126.9N81B—C81B—C82B172 (5)
N61—C63—C62111.3 (8)C81B—C82B—H82D109.5
N61—C63—H63124.4C81B—C82B—H82E109.5
C62—C63—H63124.4H82D—C82B—H82E109.5
C13—N11—N12106.3 (8)C81B—C82B—H82F109.5
C13—N11—Cd130.9 (6)H82D—C82B—H82F109.5
N12—N11—Cd121.8 (6)H82E—C82B—H82F109.5
N32—C1—C2—O161.1 (10)C32—C31—N32—C1175.2 (9)
N22—C1—C2—O1179.1 (7)C33—N31—N32—C310.1 (11)
N12—C1—C2—O160.5 (10)Cd—N31—N32—C31169.0 (6)
O1—C3—C4—C584.0 (10)C33—N31—N32—C1175.2 (9)
O1—C3—C4—C695.5 (10)Cd—N31—N32—C16.1 (11)
C6—C4—C5—C6ii2.7 (14)N22—C1—N32—C31109.1 (10)
C3—C4—C5—C6ii177.7 (8)N12—C1—N32—C31129.3 (9)
C6—C4—C5—C7179.4 (8)C2—C1—N32—C318.1 (13)
C3—C4—C5—C71.1 (13)N22—C1—N32—N3165.0 (11)
C5—C4—C6—C5ii2.9 (15)N12—C1—N32—N3156.7 (11)
C3—C4—C6—C5ii177.6 (8)C2—C1—N32—N31177.8 (8)
C6ii—C5—C7—O271.7 (11)C42—C43—N41—N420.5 (10)
C4—C5—C7—O2104.9 (10)C42—C43—N41—Cdiii157.0 (6)
O2—C8—C9—N5256.8 (10)C42—C41—N42—N411.0 (10)
O2—C8—C9—N62175.6 (7)C42—C41—N42—C9173.3 (8)
O2—C8—C9—N4266.4 (10)C43—N41—N42—C410.8 (9)
N12—C11—C12—C133.4 (11)Cdiii—N41—N42—C41157.6 (6)
C11—C12—C13—N112.1 (12)C43—N41—N42—C9173.9 (8)
N22—C21—C22—C232.6 (12)Cdiii—N41—N42—C929.3 (10)
C21—C22—C23—N213.9 (13)N52—C9—N42—C41120.2 (9)
N32—C31—C32—C330.7 (12)N62—C9—N42—C41121.4 (9)
C31—C32—C33—N310.6 (13)C8—C9—N42—C414.4 (12)
N42—C41—C42—C430.6 (11)N52—C9—N42—N4168.3 (9)
C41—C42—C43—N410.1 (11)N62—C9—N42—N4150.1 (10)
N52—C51—C52—C532.2 (12)C8—C9—N42—N41167.1 (7)
C51—C52—C53—N510.4 (12)C52—C53—N51—N521.6 (11)
N62—C61—C62—C632.2 (10)C52—C53—N51—Cdiii178.3 (6)
C61—C62—C63—N610.4 (11)C53—N51—N52—C513.0 (10)
C12—C13—N11—N120.1 (11)Cdiii—N51—N52—C51179.7 (6)
C12—C13—N11—Cd168.1 (7)C53—N51—N52—C9177.7 (8)
C13—N11—N12—C112.2 (10)Cdiii—N51—N52—C95.6 (11)
Cd—N11—N12—C11167.3 (6)C52—C51—N52—N513.3 (11)
C13—N11—N12—C1173.9 (8)C52—C51—N52—C9177.7 (8)
Cd—N11—N12—C14.4 (11)N62—C9—N52—N5163.8 (9)
C12—C11—N12—N113.6 (11)N42—C9—N52—N5154.5 (10)
C12—C11—N12—C1174.6 (9)C8—C9—N52—N51178.4 (7)
N32—C1—N12—N1158.2 (10)N62—C9—N52—C51110.0 (10)
N22—C1—N12—N1163.9 (10)N42—C9—N52—C51131.7 (9)
C2—C1—N12—N11179.8 (8)C8—C9—N52—C517.8 (13)
N32—C1—N12—C11131.6 (9)C62—C63—N61—N621.6 (10)
N22—C1—N12—C11106.3 (10)C63—N61—N62—C613.0 (9)
C2—C1—N12—C1110.1 (12)C63—N61—N62—C9162.1 (7)
C22—C23—N21—N223.5 (11)C62—C61—N62—N613.4 (10)
C22—C23—N21—Cd165.0 (7)C62—C61—N62—C9160.8 (8)
C22—C21—N22—N210.5 (10)N52—C9—N62—N61164.8 (7)
C22—C21—N22—C1176.6 (9)N42—C9—N62—N6145.5 (9)
C23—N21—N22—C211.9 (10)C8—C9—N62—N6174.0 (9)
Cd—N21—N22—C21167.7 (6)N52—C9—N62—C6139.3 (11)
C23—N21—N22—C1179.3 (8)N42—C9—N62—C61158.5 (8)
Cd—N21—N22—C19.7 (10)C8—C9—N62—C6181.9 (10)
N32—C1—N22—C21127.8 (9)C1—C2—O1—C3177.9 (7)
N12—C1—N22—C21110.2 (10)C4—C3—O1—C2177.3 (8)
C2—C1—N22—C218.2 (12)C5—C7—O2—C8177.0 (8)
N32—C1—N22—N2155.3 (10)C9—C8—O2—C7179.0 (8)
N12—C1—N22—N2166.6 (10)C91A—C92A—O3A—C93A102 (3)
C2—C1—N22—N21175.0 (7)C92A—O3A—C93A—C94A179 (2)
C32—C33—N31—N320.3 (12)C91B—C92B—O3B—C93B158 (4)
C32—C33—N31—Cd167.7 (7)C92B—O3B—C93B—C94B172 (4)
C32—C31—N32—N310.5 (11)
Symmetry codes: (i) x1, y, z; (ii) x+1, y+1, z+1; (iii) x+1, y, z.
 

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