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The title complex salt, (C16H36N)[MnBr(C32H16N8)] or (TBA)[MnIIBr(Pc)] (TBA is tetra­butyl­ammonium and Pc is phthalocyaninate), has been obtained as single crystals by the diffusion technique and its crystal structure was determined using X-ray diffraction. The high-spin (S = 5\over 2) [MnIIBr(Pc)] macrocycle has a concave conformation, with an average equatorial Mn—N(Pc) bond length of 2.1187 (19) Å, an axial Mn—Br bond length of 2.5493 (7) Å and with the MnII cation displaced out of the 24-atom Pc plane by 0.894 (2) Å. The geometry of the MnIIN4 fragment in [MnIIBr(Pc)] is similar to that of the high-spin (S = 5\over 2) manganese(II) tetra­phenyl­porphyrin (TPP) in [MnII(1-MeIm)(TPP)] (1-MeIm is 1-methyl­imidazole).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229614007475/ky3049sup1.cif
Contains datablocks I, global

doc

Microsoft Word (DOC) file https://doi.org/10.1107/S2053229614007475/ky3049Isup2.doc
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229614007475/ky3049Isup3.hkl
Contains datablock I

CCDC reference: 984286

Computing details top

Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO (Agilent, 2011); data reduction: CrysAlis PRO (Agilent, 2011); program(s) used to solve structure: SHELXS2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008); molecular graphics: WinGX (Farrugia, 2012); software used to prepare material for publication: WinGX (Farrugia, 2012).

Tetrabutylammonium bromido(phthalocyaninato)manganese(II) top
Crystal data top
(C16H36N)[MnBr(C32H16N8)]F(000) = 1852
Mr = 889.83Dx = 1.383 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 13.1149 (3) ÅCell parameters from 7246 reflections
b = 13.9114 (3) Åθ = 2.9–31.7°
c = 23.5614 (7) ŵ = 1.29 mm1
β = 96.207 (2)°T = 100 K
V = 4273.5 (13) Å3Block, black
Z = 40.40 × 0.31 × 0.23 mm
Data collection top
Agilent Xcalibur Eos
diffractometer
12813 independent reflections
Radiation source: Enhance (Mo) X-ray Source9403 reflections with I > 2σ(I)
Detector resolution: 16.2060 pixels mm-1Rint = 0.030
ω scansθmax = 31.8°, θmin = 2.9°
Absorption correction: multi-scan
(CrysAlis PRO; Agilent, 2011)
h = 1915
Tmin = 0.816, Tmax = 1.000k = 1917
22788 measured reflectionsl = 3422
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.110H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0391P)2 + 4.0067P]
where P = (Fo2 + 2Fc2)/3
12813 reflections(Δ/σ)max = 0.002
532 parametersΔρmax = 1.18 e Å3
0 restraintsΔρmin = 0.63 e Å3
Special details top

Experimental. Absorption correction: CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.59247 (2)0.41400 (2)0.78250 (2)0.01944 (6)
Mn10.48639 (3)0.39798 (2)0.86651 (2)0.01350 (8)
N1020.22962 (14)0.42015 (13)0.81032 (8)0.0157 (4)
N1040.46999 (15)0.63715 (13)0.90950 (8)0.0160 (4)
N1030.37246 (14)0.50648 (13)0.86119 (8)0.0145 (4)
N1010.35908 (14)0.30515 (13)0.84841 (8)0.0144 (4)
N1060.67652 (15)0.37063 (13)0.98080 (8)0.0167 (4)
N1050.55623 (15)0.48550 (13)0.93364 (8)0.0154 (4)
C1020.27896 (17)0.49996 (15)0.82916 (9)0.0148 (4)
N1080.43286 (15)0.15363 (13)0.88502 (8)0.0158 (4)
N1070.54421 (15)0.28462 (13)0.92059 (8)0.0162 (4)
C1270.66037 (18)0.19488 (16)0.97914 (10)0.0162 (4)
C1150.23506 (17)0.59660 (15)0.82076 (9)0.0155 (4)
C1010.26524 (17)0.33148 (15)0.82167 (9)0.0138 (4)
C1100.10428 (18)0.23177 (16)0.78239 (10)0.0188 (5)
H1100.06360.28460.76780.023*
C1030.39022 (17)0.60062 (15)0.87605 (9)0.0153 (4)
C1280.58858 (17)0.13112 (16)0.95152 (10)0.0157 (4)
C1290.59395 (19)0.03303 (17)0.96296 (10)0.0192 (5)
H1290.54540.01040.94430.023*
C1040.54403 (17)0.58281 (15)0.93672 (9)0.0153 (4)
C1160.30512 (18)0.65961 (15)0.85048 (9)0.0155 (4)
C1130.22424 (18)0.07370 (16)0.82788 (10)0.0181 (5)
H1130.26400.02110.84360.022*
C1200.14548 (18)0.63036 (16)0.79040 (10)0.0169 (4)
H1200.09830.58750.77010.020*
C1070.51599 (17)0.19034 (16)0.91522 (10)0.0153 (4)
C1120.12575 (19)0.06020 (17)0.80000 (11)0.0208 (5)
H1120.09790.00280.79650.025*
C1220.68901 (18)0.54478 (16)0.99601 (9)0.0157 (4)
C1060.62936 (17)0.29126 (16)0.95967 (10)0.0159 (4)
C1050.64116 (17)0.45893 (16)0.96944 (9)0.0158 (4)
C1250.73979 (19)0.72961 (17)1.03204 (10)0.0195 (5)
H1250.75860.79271.04460.023*
C1090.20250 (17)0.24534 (15)0.80957 (10)0.0150 (4)
C1240.80136 (19)0.65189 (17)1.05157 (10)0.0204 (5)
H1240.86140.66321.07700.024*
C1210.62727 (17)0.62314 (16)0.97613 (9)0.0156 (4)
C1230.77661 (19)0.55821 (17)1.03452 (10)0.0186 (5)
H1230.81770.50531.04850.022*
C1080.35994 (17)0.20745 (15)0.85649 (9)0.0149 (4)
C1140.26167 (17)0.16720 (16)0.83170 (9)0.0153 (4)
C1180.19668 (19)0.79142 (16)0.82120 (10)0.0207 (5)
H1180.18200.85830.82140.025*
C1260.65106 (18)0.71647 (16)0.99439 (10)0.0178 (5)
H1260.60860.76920.98170.021*
C1320.73958 (18)0.16229 (17)1.01853 (10)0.0192 (5)
H1320.78820.20571.03710.023*
C1170.28654 (19)0.75827 (16)0.85132 (10)0.0187 (5)
H1170.33360.80110.87170.022*
C1110.06756 (18)0.13785 (17)0.77722 (11)0.0212 (5)
H1110.00140.12640.75770.025*
C1310.7453 (2)0.06412 (17)1.02985 (10)0.0223 (5)
H1310.79900.03991.05630.027*
C1190.12706 (19)0.72929 (17)0.79061 (10)0.0193 (5)
H1190.06690.75450.76990.023*
C1300.6730 (2)0.00063 (17)1.00273 (11)0.0223 (5)
H1300.67780.06591.01160.027*
N2010.30116 (15)0.82234 (14)0.32510 (8)0.0189 (4)
C2130.19487 (17)0.78921 (17)0.33641 (10)0.0184 (5)
H21A0.14480.83910.32200.022*
H21B0.19310.78490.37820.022*
C2050.31445 (19)0.92286 (17)0.35111 (11)0.0217 (5)
H20A0.25860.96440.33340.026*
H20B0.30670.91850.39240.026*
C2090.31212 (19)0.82244 (17)0.26135 (10)0.0198 (5)
H20C0.38370.83970.25610.024*
H20D0.30000.75630.24660.024*
C2140.15963 (19)0.69331 (17)0.31008 (11)0.0215 (5)
H21C0.21630.64610.31550.026*
H21D0.14020.70140.26860.026*
C2010.38327 (19)0.75368 (18)0.35141 (11)0.0227 (5)
H20E0.45120.78230.34730.027*
H20F0.37820.69330.32910.027*
C2100.2410 (2)0.88988 (18)0.22557 (10)0.0235 (5)
H21E0.26110.95730.23430.028*
H21F0.16980.88080.23490.028*
C2150.0677 (2)0.65651 (19)0.33840 (11)0.0256 (5)
H21G0.08880.64660.37960.031*
H21H0.01330.70620.33480.031*
C2020.37942 (19)0.72844 (19)0.41398 (10)0.0235 (5)
H20G0.31630.69140.41850.028*
H20H0.37810.78800.43690.028*
C2160.0237 (2)0.56285 (19)0.31277 (12)0.0283 (6)
H21Y0.03470.54300.33270.043*
H21Z0.07660.51280.31700.043*
H21K0.00080.57240.27220.043*
C2110.2462 (2)0.86987 (19)0.16212 (10)0.0250 (5)
H21I0.31810.87650.15340.030*
H21J0.22420.80290.15350.030*
C2030.4736 (2)0.6688 (2)0.43512 (12)0.0319 (6)
H20I0.47650.61140.41050.038*
H20J0.53610.70740.43180.038*
C2120.1787 (2)0.9381 (2)0.12456 (12)0.0346 (7)
H21L0.18410.92310.08430.052*
H21M0.20121.00440.13250.052*
H21N0.10730.93080.13250.052*
C2070.4168 (3)1.0780 (2)0.36194 (15)0.0463 (8)
H20K0.47911.10940.35040.056*
H20L0.35651.11010.34110.056*
C2040.4727 (2)0.6366 (2)0.49670 (12)0.0355 (7)
H20M0.53430.59850.50830.053*
H20N0.41160.59740.50010.053*
H20O0.47160.69320.52140.053*
C2060.4170 (2)0.9711 (2)0.34413 (13)0.0364 (7)
H20X0.43100.96630.30380.044*
H20Z0.47250.93690.36790.044*
C2080.4137 (3)1.0921 (3)0.42434 (17)0.0572 (11)
H20P0.41541.16100.43310.086*
H20Q0.47311.06050.44530.086*
H20R0.35051.06400.43580.086*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.02006 (12)0.02007 (11)0.01884 (11)0.00066 (9)0.00502 (8)0.00029 (9)
Mn10.01314 (16)0.01323 (15)0.01375 (16)0.00009 (12)0.00029 (12)0.00073 (12)
N1020.0150 (9)0.0156 (8)0.0159 (9)0.0001 (7)0.0004 (7)0.0021 (7)
N1040.0180 (9)0.0143 (8)0.0156 (9)0.0005 (7)0.0015 (7)0.0002 (7)
N1030.0146 (9)0.0131 (8)0.0154 (9)0.0003 (7)0.0003 (7)0.0004 (7)
N1010.0141 (9)0.0134 (8)0.0153 (9)0.0008 (7)0.0008 (7)0.0031 (7)
N1060.0160 (9)0.0178 (9)0.0160 (9)0.0011 (8)0.0004 (7)0.0001 (7)
N1050.0164 (9)0.0164 (9)0.0130 (9)0.0003 (7)0.0001 (7)0.0001 (7)
C1020.0163 (11)0.0157 (10)0.0125 (10)0.0016 (8)0.0028 (8)0.0028 (8)
N1080.0157 (9)0.0147 (8)0.0167 (9)0.0001 (7)0.0001 (7)0.0018 (7)
N1070.0161 (9)0.0156 (9)0.0164 (9)0.0007 (7)0.0002 (7)0.0008 (7)
C1270.0158 (11)0.0172 (10)0.0156 (11)0.0014 (9)0.0020 (8)0.0009 (8)
C1150.0179 (11)0.0139 (10)0.0150 (10)0.0013 (8)0.0032 (8)0.0010 (8)
C1010.0132 (10)0.0164 (10)0.0116 (10)0.0006 (8)0.0001 (8)0.0011 (8)
C1100.0162 (11)0.0169 (10)0.0226 (12)0.0015 (9)0.0011 (9)0.0015 (9)
C1030.0166 (10)0.0157 (10)0.0141 (10)0.0010 (8)0.0037 (8)0.0012 (8)
C1280.0144 (10)0.0180 (10)0.0148 (10)0.0018 (9)0.0021 (8)0.0001 (8)
C1290.0208 (12)0.0181 (10)0.0182 (11)0.0010 (9)0.0001 (9)0.0011 (9)
C1040.0170 (10)0.0147 (10)0.0145 (10)0.0005 (9)0.0026 (8)0.0006 (8)
C1160.0176 (11)0.0156 (10)0.0135 (10)0.0011 (9)0.0022 (8)0.0014 (8)
C1130.0173 (11)0.0149 (10)0.0213 (11)0.0001 (9)0.0011 (9)0.0027 (9)
C1200.0158 (11)0.0178 (10)0.0171 (11)0.0015 (9)0.0013 (9)0.0007 (9)
C1070.0147 (10)0.0162 (10)0.0150 (10)0.0014 (8)0.0017 (8)0.0015 (8)
C1120.0197 (12)0.0154 (10)0.0265 (13)0.0040 (9)0.0008 (10)0.0022 (9)
C1220.0185 (11)0.0172 (10)0.0113 (10)0.0021 (9)0.0018 (8)0.0006 (8)
C1060.0153 (10)0.0165 (10)0.0153 (11)0.0009 (9)0.0008 (8)0.0020 (8)
C1050.0159 (11)0.0189 (10)0.0123 (10)0.0005 (9)0.0005 (8)0.0010 (8)
C1250.0230 (12)0.0190 (11)0.0164 (11)0.0033 (9)0.0021 (9)0.0040 (9)
C1090.0155 (10)0.0140 (10)0.0156 (10)0.0003 (8)0.0015 (8)0.0010 (8)
C1240.0194 (12)0.0261 (12)0.0150 (11)0.0024 (10)0.0007 (9)0.0024 (9)
C1210.0167 (11)0.0182 (10)0.0122 (10)0.0004 (9)0.0029 (8)0.0004 (8)
C1230.0200 (11)0.0213 (11)0.0142 (11)0.0000 (9)0.0002 (9)0.0007 (9)
C1080.0149 (10)0.0148 (10)0.0149 (10)0.0003 (8)0.0009 (8)0.0000 (8)
C1140.0145 (10)0.0163 (10)0.0148 (10)0.0012 (8)0.0004 (8)0.0013 (8)
C1180.0240 (12)0.0147 (10)0.0239 (12)0.0062 (9)0.0053 (10)0.0017 (9)
C1260.0204 (12)0.0180 (10)0.0152 (11)0.0003 (9)0.0025 (9)0.0006 (9)
C1320.0188 (11)0.0221 (11)0.0159 (11)0.0018 (9)0.0019 (9)0.0000 (9)
C1170.0199 (11)0.0163 (10)0.0197 (12)0.0024 (9)0.0021 (9)0.0017 (9)
C1110.0146 (11)0.0220 (11)0.0259 (13)0.0022 (9)0.0033 (9)0.0008 (10)
C1310.0229 (12)0.0248 (12)0.0185 (11)0.0072 (10)0.0015 (9)0.0046 (10)
C1190.0183 (11)0.0220 (11)0.0181 (11)0.0061 (9)0.0036 (9)0.0035 (9)
C1300.0262 (13)0.0168 (11)0.0230 (12)0.0043 (10)0.0008 (10)0.0054 (9)
N2010.0173 (10)0.0232 (10)0.0163 (10)0.0024 (8)0.0018 (8)0.0007 (8)
C2130.0149 (11)0.0247 (11)0.0159 (11)0.0018 (9)0.0023 (9)0.0007 (9)
C2050.0211 (12)0.0244 (11)0.0196 (12)0.0005 (10)0.0023 (9)0.0031 (10)
C2090.0204 (12)0.0255 (12)0.0143 (11)0.0038 (10)0.0056 (9)0.0002 (9)
C2140.0190 (12)0.0252 (12)0.0204 (12)0.0019 (10)0.0023 (9)0.0000 (10)
C2010.0167 (11)0.0294 (12)0.0217 (12)0.0063 (10)0.0010 (9)0.0011 (10)
C2100.0233 (12)0.0299 (13)0.0174 (11)0.0052 (10)0.0033 (9)0.0016 (10)
C2150.0260 (13)0.0280 (13)0.0227 (13)0.0037 (11)0.0021 (10)0.0004 (10)
C2020.0205 (12)0.0305 (13)0.0191 (12)0.0035 (10)0.0002 (9)0.0023 (10)
C2160.0302 (14)0.0242 (12)0.0302 (14)0.0012 (11)0.0011 (11)0.0022 (11)
C2110.0316 (14)0.0277 (12)0.0158 (12)0.0009 (11)0.0028 (10)0.0014 (10)
C2030.0200 (13)0.0446 (16)0.0300 (15)0.0055 (12)0.0026 (11)0.0072 (13)
C2120.0395 (17)0.0442 (16)0.0189 (13)0.0032 (14)0.0025 (12)0.0025 (12)
C2070.046 (2)0.0458 (18)0.0456 (19)0.0177 (16)0.0014 (16)0.0013 (15)
C2040.0346 (16)0.0405 (16)0.0299 (15)0.0091 (13)0.0033 (12)0.0089 (13)
C2060.0332 (16)0.0436 (17)0.0333 (16)0.0110 (14)0.0084 (13)0.0115 (13)
C2080.045 (2)0.067 (2)0.064 (2)0.0260 (19)0.0255 (18)0.027 (2)
Geometric parameters (Å, º) top
Br1—Mn12.5493 (7)C132—C1311.392 (3)
Mn1—N1072.1158 (19)C132—H1320.9500
Mn1—N1012.1174 (19)C117—H1170.9500
Mn1—N1032.1180 (18)C111—H1110.9500
Mn1—N1052.1236 (19)C131—C1301.399 (4)
N102—C1011.336 (3)C131—H1310.9500
N102—C1021.337 (3)C119—H1190.9500
N104—C1041.338 (3)C130—H1300.9500
N104—C1031.340 (3)N201—C2131.519 (3)
N103—C1031.369 (3)N201—C2011.521 (3)
N103—C1021.372 (3)N201—C2091.524 (3)
N101—C1011.370 (3)N201—C2051.529 (3)
N101—C1081.372 (3)C213—C2141.522 (3)
N106—C1051.330 (3)C213—H21A0.9900
N106—C1061.335 (3)C213—H21B0.9900
N105—C1041.366 (3)C205—C2061.528 (4)
N105—C1051.373 (3)C205—H20A0.9900
C102—C1151.467 (3)C205—H20B0.9900
N108—C1071.337 (3)C209—C2101.514 (3)
N108—C1081.337 (3)C209—H20C0.9900
N107—C1071.365 (3)C209—H20D0.9900
N107—C1061.372 (3)C214—C2151.528 (3)
C127—C1321.392 (3)C214—H21C0.9900
C127—C1281.401 (3)C214—H21D0.9900
C127—C1061.461 (3)C201—C2021.522 (3)
C115—C1201.389 (3)C201—H20E0.9900
C115—C1161.401 (3)C201—H20F0.9900
C101—C1091.464 (3)C210—C2111.529 (3)
C110—C1091.388 (3)C210—H21E0.9900
C110—C1111.393 (3)C210—H21F0.9900
C110—H1100.9500C215—C2161.523 (4)
C103—C1161.462 (3)C215—H21G0.9900
C128—C1291.391 (3)C215—H21H0.9900
C128—C1071.463 (3)C202—C2031.527 (3)
C129—C1301.395 (3)C202—H20G0.9900
C129—H1290.9500C202—H20H0.9900
C104—C1211.466 (3)C216—H21Y0.9800
C116—C1171.394 (3)C216—H21Z0.9800
C113—C1141.390 (3)C216—H21K0.9800
C113—C1121.397 (3)C211—C2121.516 (4)
C113—H1130.9500C211—H21I0.9900
C120—C1191.397 (3)C211—H21J0.9900
C120—H1200.9500C203—C2041.520 (4)
C112—C1111.396 (3)C203—H20I0.9900
C112—H1120.9500C203—H20J0.9900
C122—C1231.397 (3)C212—H21L0.9800
C122—C1211.407 (3)C212—H21M0.9800
C122—C1051.458 (3)C212—H21N0.9800
C125—C1261.397 (3)C207—C2081.488 (5)
C125—C1241.397 (3)C207—C2061.546 (4)
C125—H1250.9500C207—H20K0.9900
C109—C1141.403 (3)C207—H20L0.9900
C124—C1231.392 (3)C204—H20M0.9800
C124—H1240.9500C204—H20N0.9800
C121—C1261.393 (3)C204—H20O0.9800
C123—H1230.9500C206—H20X0.9900
C108—C1141.467 (3)C206—H20Z0.9900
C118—C1171.387 (3)C208—H20P0.9800
C118—C1191.399 (3)C208—H20Q0.9800
C118—H1180.9500C208—H20R0.9800
C126—H1260.9500
N107—Mn1—N10183.69 (7)C112—C111—H111119.2
N107—Mn1—N103140.48 (8)C132—C131—C130120.8 (2)
N101—Mn1—N10383.50 (7)C132—C131—H131119.6
N107—Mn1—N10583.17 (7)C130—C131—H131119.6
N101—Mn1—N105140.07 (7)C120—C119—C118120.4 (2)
N103—Mn1—N10583.12 (7)C120—C119—H119119.8
N107—Mn1—Br1110.04 (6)C118—C119—H119119.8
N101—Mn1—Br1112.43 (5)C129—C130—C131121.4 (2)
N103—Mn1—Br1109.42 (5)C129—C130—H130119.3
N105—Mn1—Br1107.49 (6)C131—C130—H130119.3
C101—N102—C102123.66 (19)C213—N201—C201111.15 (18)
C104—N104—C103123.19 (19)C213—N201—C209111.06 (18)
C103—N103—C102108.74 (18)C201—N201—C209105.32 (18)
C103—N103—Mn1124.55 (15)C213—N201—C205105.91 (18)
C102—N103—Mn1124.64 (15)C201—N201—C205111.47 (19)
C101—N101—C108108.78 (18)C209—N201—C205112.04 (18)
C101—N101—Mn1125.38 (14)N201—C213—C214116.00 (19)
C108—N101—Mn1125.57 (15)N201—C213—H21A108.3
C105—N106—C106123.5 (2)C214—C213—H21A108.3
C104—N105—C105109.03 (19)N201—C213—H21B108.3
C104—N105—Mn1124.34 (15)C214—C213—H21B108.3
C105—N105—Mn1123.99 (15)H21A—C213—H21B107.4
N102—C102—N103127.6 (2)C206—C205—N201114.9 (2)
N102—C102—C115123.2 (2)C206—C205—H20A108.5
N103—C102—C115109.15 (19)N201—C205—H20A108.5
C107—N108—C108123.46 (19)C206—C205—H20B108.5
C107—N107—C106108.65 (18)N201—C205—H20B108.5
C107—N107—Mn1125.76 (15)H20A—C205—H20B107.5
C106—N107—Mn1124.53 (15)C210—C209—N201115.55 (19)
C132—C127—C128121.3 (2)C210—C209—H20C108.4
C132—C127—C106132.1 (2)N201—C209—H20C108.4
C128—C127—C106106.6 (2)C210—C209—H20D108.4
C120—C115—C116121.2 (2)N201—C209—H20D108.4
C120—C115—C102132.6 (2)H20C—C209—H20D107.5
C116—C115—C102106.21 (19)C213—C214—C215109.6 (2)
N102—C101—N101128.0 (2)C213—C214—H21C109.8
N102—C101—C109122.7 (2)C215—C214—H21C109.8
N101—C101—C109109.19 (18)C213—C214—H21D109.8
C109—C110—C111117.6 (2)C215—C214—H21D109.8
C109—C110—H110121.2H21C—C214—H21D108.2
C111—C110—H110121.2N201—C201—C202116.3 (2)
N104—C103—N103127.9 (2)N201—C201—H20E108.2
N104—C103—C116122.83 (19)C202—C201—H20E108.2
N103—C103—C116109.30 (19)N201—C201—H20F108.2
C129—C128—C127120.9 (2)C202—C201—H20F108.2
C129—C128—C107133.0 (2)H20E—C201—H20F107.4
C127—C128—C107106.09 (19)C209—C210—C211110.0 (2)
C128—C129—C130117.7 (2)C209—C210—H21E109.7
C128—C129—H129121.1C211—C210—H21E109.7
C130—C129—H129121.1C209—C210—H21F109.7
N104—C104—N105128.1 (2)C211—C210—H21F109.7
N104—C104—C121122.6 (2)H21E—C210—H21F108.2
N105—C104—C121109.23 (19)C216—C215—C214113.4 (2)
C117—C116—C115121.1 (2)C216—C215—H21G108.9
C117—C116—C103132.3 (2)C214—C215—H21G108.9
C115—C116—C103106.56 (19)C216—C215—H21H108.9
C114—C113—C112117.3 (2)C214—C215—H21H108.9
C114—C113—H113121.4H21G—C215—H21H107.7
C112—C113—H113121.4C201—C202—C203109.3 (2)
C115—C120—C119117.9 (2)C201—C202—H20G109.8
C115—C120—H120121.0C203—C202—H20G109.8
C119—C120—H120121.0C201—C202—H20H109.8
N108—C107—N107127.8 (2)C203—C202—H20H109.8
N108—C107—C128122.5 (2)H20G—C202—H20H108.3
N107—C107—C128109.52 (19)C215—C216—H21Y109.5
C111—C112—C113121.1 (2)C215—C216—H21Z109.5
C111—C112—H112119.5H21Y—C216—H21Z109.5
C113—C112—H112119.5C215—C216—H21K109.5
C123—C122—C121121.0 (2)H21Y—C216—H21K109.5
C123—C122—C105132.3 (2)H21Z—C216—H21K109.5
C121—C122—C105106.6 (2)C212—C211—C210111.8 (2)
N106—C106—N107128.1 (2)C212—C211—H21I109.3
N106—C106—C127122.7 (2)C210—C211—H21I109.3
N107—C106—C127109.14 (19)C212—C211—H21J109.3
N106—C105—N105127.9 (2)C210—C211—H21J109.3
N106—C105—C122123.1 (2)H21I—C211—H21J107.9
N105—C105—C122109.03 (19)C204—C203—C202112.4 (2)
C126—C125—C124121.3 (2)C204—C203—H20I109.1
C126—C125—H125119.3C202—C203—H20I109.1
C124—C125—H125119.3C204—C203—H20J109.1
C110—C109—C114121.0 (2)C202—C203—H20J109.1
C110—C109—C101132.5 (2)H20I—C203—H20J107.8
C114—C109—C101106.56 (19)C211—C212—H21L109.5
C123—C124—C125121.4 (2)C211—C212—H21M109.5
C123—C124—H124119.3H21L—C212—H21M109.5
C125—C124—H124119.3C211—C212—H21N109.5
C126—C121—C122121.2 (2)H21L—C212—H21N109.5
C126—C121—C104132.8 (2)H21M—C212—H21N109.5
C122—C121—C104106.05 (19)C208—C207—C206113.3 (3)
C124—C123—C122117.5 (2)C208—C207—H20K108.9
C124—C123—H123121.2C206—C207—H20K108.9
C122—C123—H123121.2C208—C207—H20L108.9
N108—C108—N101128.2 (2)C206—C207—H20L108.9
N108—C108—C114122.42 (19)H20K—C207—H20L107.7
N101—C108—C114109.21 (19)C203—C204—H20M109.5
C113—C114—C109121.6 (2)C203—C204—H20N109.5
C113—C114—C108132.2 (2)H20M—C204—H20N109.5
C109—C114—C108106.21 (19)C203—C204—H20O109.5
C117—C118—C119121.9 (2)H20M—C204—H20O109.5
C117—C118—H118119.0H20N—C204—H20O109.5
C119—C118—H118119.0C205—C206—C207111.4 (3)
C121—C126—C125117.5 (2)C205—C206—H20X109.3
C121—C126—H126121.3C207—C206—H20X109.3
C125—C126—H126121.3C205—C206—H20Z109.3
C131—C132—C127117.9 (2)C207—C206—H20Z109.3
C131—C132—H132121.0H20X—C206—H20Z108.0
C127—C132—H132121.0C207—C208—H20P109.5
C118—C117—C116117.4 (2)C207—C208—H20Q109.5
C118—C117—H117121.3H20P—C208—H20Q109.5
C116—C117—H117121.3C207—C208—H20R109.5
C110—C111—C112121.5 (2)H20P—C208—H20R109.5
C110—C111—H111119.2H20Q—C208—H20R109.5
 

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