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The study of ternary systems is inter­esting because it introduces the concept of mol­ecular preference/competition into the system where one mol­ecule may be displaced because the association between the other two is significantly stronger. Current definitions of a tertiary system indicate that solvent mol­ecules are excluded from the mol­ecule count of the system and some of the latest definitions state that any mol­ecule that is not a solid in the parent form at room temperature should also be excluded from the mol­ecule count. In the structure of the quinoline adduct hydrate of tryptaminium 3,5-di­nitro­benzoate, 3C10H13N2+·3C7H3N2O6·2C9H7N·2H2O, the asymmetric unit comprises multiple cation and anion species which are conformationally similar among each type set. In the crystal, a one-dimensional hydrogen-bonded supra­molecular structure is generated through extensive intra- and inter-unit aminium N—H...O and N—H...N, and water O—H...O hydrogen bonds. Within the central-core hydrogen-bonding associations, conjoined cyclic R44(10), R53(10) and R44(12) motifs are generated. The unit is expanded into a one-dimensional column-like polymer extending along [010]. Present also in the crystal packing of the structure are a total of 19 π–π inter­actions involving both cation, anion and quinoline species [ring-centroid separation range = 3.395 (3)–3.797 (3) Å], as well as a number of weak C—H...O hydrogen-bonding associations. The presence of the two water mol­ecules in the crystal structure is considered to be the principal causative factor in the low symmetry of the asymmetric unit.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616014728/ky3107sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616014728/ky3107Isup2.hkl
Contains datablock I

CCDC reference: 1504923

Computing details top

Data collection: CrystalClear-SM Expert (Rigaku, 2013); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to solve structure: SHELXT2015 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2015 (Sheldrick, 2015b), and SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: PLATON (Spek, 2009).

Tryptaminium–3,5-dinitrobenzoate–quinoline–water (3/3/2/2) top
Crystal data top
3C10H13N2+·3C7H3N2O6·2C9H7N·2H2OZ = 2
Mr = 1411.36F(000) = 1476
Triclinic, P1Dx = 1.435 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 14.5210 (8) ÅCell parameters from 8180 reflections
b = 15.5102 (9) Åθ = 1.9–25.0°
c = 15.6438 (9) ŵ = 0.11 mm1
α = 80.506 (5)°T = 100 K
β = 88.951 (5)°Needle, yellow
γ = 70.168 (5)°0.18 × 0.09 × 0.01 mm
V = 3266.3 (3) Å3
Data collection top
Rigaku AFC12 (Right)
diffractometer
11548 independent reflections
Radiation source: rotating anode, rotating anode4825 reflections with I > 2σ(I)
Confocal mirrors, HF Varimax monochromatorRint = 0.152
Detector resolution: 28.5714 pixels mm-1θmax = 25.0°, θmin = 1.8°
profile data from ω–scansh = 1717
Absorption correction: multi-scan
(CrysAlis PRO; Agilent, 2014)
k = 1818
Tmin = 0.771, Tmax = 0.990l = 1718
48646 measured reflections
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)] = 0.081Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.191H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.0627P)2]
where P = (Fo2 + 2Fc2)/3
11548 reflections(Δ/σ)max < 0.001
937 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.33 e Å3
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O11D0.2630 (2)0.4171 (2)0.4201 (2)0.0295 (12)
O12D0.2005 (3)0.5610 (2)0.4510 (2)0.0343 (12)
O31D0.0038 (3)0.6034 (2)0.7049 (2)0.0475 (16)
O32D0.0947 (3)0.5180 (2)0.7359 (2)0.0365 (12)
O51D0.0135 (3)0.2133 (2)0.6439 (2)0.0361 (12)
O52D0.1317 (3)0.1830 (2)0.5555 (2)0.0437 (16)
N3D0.0271 (3)0.5360 (3)0.6980 (3)0.0323 (17)
N5D0.0725 (3)0.2358 (3)0.5972 (3)0.0293 (17)
C1D0.1426 (3)0.4462 (3)0.5254 (3)0.0212 (17)
C2D0.0885 (3)0.5035 (3)0.5813 (3)0.0238 (17)
C3D0.0289 (3)0.4734 (3)0.6390 (3)0.0210 (17)
C4D0.0189 (3)0.3877 (3)0.6449 (3)0.0228 (17)
C5D0.0739 (4)0.3313 (3)0.5899 (3)0.0239 (17)
C6D0.1356 (3)0.3584 (3)0.5316 (3)0.0248 (17)
C11D0.2075 (4)0.4775 (4)0.4607 (3)0.0263 (19)
O11E0.4491 (2)0.5854 (2)0.2405 (2)0.0295 (12)
O12E0.3773 (2)0.7292 (2)0.2706 (2)0.0340 (12)
O31E0.5161 (3)0.9664 (2)0.1527 (2)0.0371 (14)
O32E0.6033 (3)0.9527 (2)0.0392 (2)0.0374 (12)
O51E0.7418 (3)0.6468 (2)0.0416 (2)0.0345 (12)
O52E0.6836 (3)0.5384 (2)0.0133 (2)0.0354 (14)
N3E0.5601 (3)0.9215 (3)0.0975 (3)0.0307 (17)
N5E0.6860 (3)0.6182 (3)0.0058 (3)0.0274 (17)
C1E0.5006 (3)0.7062 (3)0.1674 (3)0.0215 (17)
C2E0.4995 (4)0.7964 (3)0.1601 (3)0.0220 (17)
C3E0.5598 (4)0.8267 (3)0.1023 (3)0.0215 (17)
C4E0.6205 (3)0.7705 (3)0.0495 (3)0.0225 (17)
C5E0.6202 (3)0.6808 (3)0.0585 (3)0.0213 (17)
C6E0.5617 (3)0.6480 (3)0.1156 (3)0.0221 (17)
C11E0.4369 (4)0.6710 (4)0.2308 (3)0.0258 (19)
O11F0.6132 (2)0.0189 (2)0.3902 (2)0.0326 (12)
O12F0.5468 (2)0.1632 (2)0.4179 (2)0.0271 (12)
O31F0.6962 (3)0.3911 (2)0.2930 (2)0.0452 (16)
O32F0.8016 (3)0.3635 (2)0.1936 (2)0.0393 (14)
O51F0.9090 (3)0.0585 (2)0.1061 (2)0.0373 (14)
O52F0.8184 (3)0.0275 (2)0.1390 (2)0.0451 (16)
N3F0.7472 (3)0.3402 (3)0.2452 (3)0.0282 (17)
N5F0.8426 (3)0.0404 (3)0.1453 (3)0.0304 (17)
C1F0.6724 (4)0.1327 (3)0.3153 (3)0.0229 (17)
C2F0.6785 (3)0.2212 (3)0.3089 (3)0.0219 (17)
C3F0.7411 (3)0.2471 (3)0.2503 (3)0.0202 (17)
C4F0.7972 (3)0.1888 (3)0.1962 (3)0.0225 (17)
C5F0.7865 (3)0.1035 (3)0.2037 (3)0.0215 (17)
C6F0.7272 (4)0.0735 (3)0.2613 (3)0.0234 (17)
C11F0.6048 (4)0.1026 (4)0.3791 (3)0.0264 (17)
N1A0.1262 (3)0.9952 (3)0.5451 (3)0.0290 (16)
N33A0.3430 (3)0.6392 (3)0.4294 (2)0.0297 (17)
C2A0.1777 (4)0.9433 (3)0.4846 (3)0.0292 (19)
C3A0.1639 (4)0.8596 (3)0.4954 (3)0.0219 (17)
C4A0.0578 (4)0.7947 (3)0.6088 (3)0.0311 (17)
C5A0.0035 (4)0.8193 (4)0.6765 (3)0.0323 (19)
C6A0.0236 (4)0.9052 (4)0.7032 (3)0.0319 (19)
C7A0.0159 (4)0.9692 (4)0.6630 (3)0.0293 (17)
C8A0.0775 (4)0.9450 (3)0.5951 (3)0.0273 (17)
C9A0.0994 (3)0.8591 (3)0.5664 (3)0.0233 (17)
C31A0.2060 (4)0.7852 (3)0.4434 (3)0.0298 (17)
C32A0.3024 (4)0.7128 (3)0.4840 (3)0.0298 (17)
N1B0.5247 (3)0.1555 (3)0.1319 (3)0.0279 (16)
N33B0.3030 (3)0.5079 (2)0.2583 (2)0.0275 (14)
C2B0.4677 (4)0.2067 (3)0.1894 (3)0.0285 (17)
C3B0.4772 (4)0.2916 (3)0.1804 (3)0.0261 (17)
C4B0.5875 (4)0.3603 (3)0.0747 (3)0.0325 (19)
C5B0.6559 (4)0.3369 (4)0.0130 (3)0.0329 (19)
C6B0.6841 (4)0.2495 (3)0.0130 (3)0.0291 (17)
C7B0.6426 (3)0.1842 (3)0.0217 (3)0.0248 (17)
C8B0.5739 (3)0.2076 (3)0.0848 (3)0.0234 (17)
C9B0.5446 (4)0.2953 (3)0.1124 (3)0.0249 (17)
C31B0.4327 (3)0.3633 (3)0.2366 (3)0.0285 (17)
C32B0.3397 (4)0.4391 (3)0.1987 (3)0.0297 (17)
N1C0.6993 (3)0.5798 (3)0.3012 (2)0.0250 (16)
N33C0.4815 (3)0.9295 (2)0.4241 (2)0.0234 (14)
C2C0.6474 (4)0.6349 (3)0.3584 (3)0.0255 (17)
C3C0.6633 (4)0.7181 (3)0.3456 (3)0.0228 (17)
C4C0.7740 (3)0.7750 (3)0.2323 (3)0.0266 (17)
C5C0.8373 (4)0.7479 (4)0.1677 (3)0.033 (2)
C6C0.8582 (4)0.6594 (4)0.1451 (3)0.0293 (19)
C7C0.8154 (4)0.5980 (3)0.1854 (3)0.0276 (17)
C8C0.7510 (3)0.6259 (3)0.2501 (3)0.0213 (17)
C9C0.7300 (3)0.7137 (3)0.2753 (3)0.0237 (17)
C31C0.6237 (4)0.7959 (3)0.3967 (3)0.0265 (17)
C32C0.5195 (3)0.8569 (3)0.3683 (3)0.0227 (17)
N1G0.1452 (3)0.6674 (3)0.1750 (3)0.0303 (17)
C2G0.1344 (4)0.7463 (4)0.2017 (3)0.032 (2)
C3G0.0842 (4)0.8341 (4)0.1546 (4)0.037 (2)
C4G0.0455 (4)0.8406 (4)0.0741 (4)0.036 (2)
C5G0.0188 (4)0.7579 (4)0.0415 (3)0.036 (2)
C6G0.0290 (4)0.6760 (4)0.0691 (3)0.0367 (19)
C7G0.0762 (4)0.5912 (4)0.0145 (3)0.038 (2)
C8G0.1139 (4)0.5892 (3)0.0656 (3)0.0292 (17)
C9G0.1044 (4)0.6725 (3)0.0947 (3)0.0273 (17)
C10G0.0559 (4)0.7588 (3)0.0415 (3)0.0298 (17)
N1H0.3016 (3)1.0712 (3)0.3476 (3)0.0289 (17)
C2H0.2852 (4)1.1530 (4)0.3693 (3)0.0323 (19)
C3H0.2437 (4)1.2387 (3)0.3145 (3)0.0286 (17)
C4H0.2202 (3)1.2373 (4)0.2307 (3)0.0300 (17)
C5H0.2128 (4)1.1448 (4)0.1172 (3)0.0318 (19)
C6H0.2255 (4)1.0592 (4)0.0957 (3)0.0368 (19)
C7H0.2611 (4)0.9784 (4)0.1575 (4)0.034 (2)
C8H0.2873 (3)0.9817 (3)0.2402 (3)0.0296 (17)
C9H0.2754 (4)1.0683 (4)0.2643 (3)0.0277 (19)
C10H0.2367 (4)1.1505 (3)0.2033 (3)0.0275 (17)
O1W0.5266 (3)0.4905 (3)0.4079 (2)0.0451 (16)
O2W0.4685 (3)0.3403 (2)0.4569 (2)0.0396 (12)
H2D0.092700.563600.579600.0290*
H4D0.023500.368500.684500.0280*
H6D0.173200.316700.495500.0300*
H2E0.457600.837400.194400.0270*
H4E0.660300.792600.009000.0270*
H6E0.563000.585800.119500.0260*
H2F0.640300.263300.344200.0260*
H4F0.840200.206900.156500.0270*
H6F0.723700.013100.264200.0280*
H1A0.125001.051100.550500.0340*
H2A0.216900.963200.441800.0350*
H4A0.071300.735800.591500.0380*
H5A0.032400.776700.705400.0380*
H6A0.065500.919500.750000.0380*
H7A0.001901.027900.680800.0350*
H30A0.158000.753800.437400.0360*
H31A0.217900.813400.384500.0360*
H32A0.290800.683900.542500.0360*
H33A0.350600.743900.490100.0360*
H34A0.302100.605900.429100.0360*
H35A0.403100.600700.451500.0360*
H36A0.348500.666200.374200.0360*
H30B0.481400.392300.247900.0340*
H31B0.418500.331800.293100.0340*
H32B0.352600.470800.141800.0360*
H33B0.289200.411400.189300.0360*
H34B0.348600.534700.265300.0330*
H35B0.291800.478500.310700.0330*
H36B0.246300.552500.235400.0330*
H2B0.427100.185500.229800.0340*
H1B0.529000.098800.126300.0340*
H7B0.660300.125600.003200.0300*
H6B0.732500.235100.055100.0350*
H5B0.684700.381000.012700.0400*
H4B0.569500.419700.091700.0390*
H1C0.699300.523700.298000.0300*
H2C0.606300.617600.400800.0310*
H4C0.760300.834800.247600.0320*
H5C0.867300.789400.138000.0400*
H6C0.903100.641700.100900.0350*
H7C0.829400.538400.169600.0330*
H30C0.666200.834600.389700.0320*
H31C0.625700.769300.458900.0320*
H32C0.517700.887000.307100.0270*
H33C0.477200.818100.372200.0270*
H34C0.522400.962900.422900.0280*
H35C0.478200.901800.479500.0280*
H36C0.420600.968000.403800.0280*
H2G0.162800.743300.256900.0390*
H3G0.077000.888500.178200.0450*
H4G0.012000.899700.040400.0430*
H5G0.013700.815100.078600.0420*
H6G0.004100.676600.125000.0440*
H7G0.082000.534500.033400.0460*
H8G0.146600.531200.101500.0350*
H2H0.302901.154400.427100.0390*
H3H0.232301.295800.334800.0340*
H4H0.193001.293800.191100.0360*
H5H0.188301.199600.075000.0380*
H6H0.209901.055000.038200.0440*
H7H0.267400.920100.141900.0400*
H8H0.313200.926000.281100.0360*
H11W0.518300.508800.353400.0680*
H12W0.512300.441300.421300.0680*
H21W0.486800.288700.438600.0590*
H22W0.408300.369300.443000.0590*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O11D0.025 (2)0.034 (2)0.032 (2)0.0118 (18)0.0024 (18)0.0088 (18)
O12D0.031 (2)0.034 (2)0.045 (2)0.0204 (19)0.0079 (19)0.0072 (19)
O31D0.049 (3)0.040 (2)0.068 (3)0.029 (2)0.016 (2)0.021 (2)
O32D0.028 (2)0.041 (2)0.043 (2)0.013 (2)0.008 (2)0.0117 (19)
O51D0.032 (2)0.038 (2)0.048 (2)0.025 (2)0.005 (2)0.0062 (19)
O52D0.043 (3)0.033 (2)0.064 (3)0.018 (2)0.023 (2)0.024 (2)
N3D0.022 (3)0.036 (3)0.036 (3)0.008 (2)0.002 (2)0.002 (2)
N5D0.022 (3)0.036 (3)0.035 (3)0.019 (2)0.006 (2)0.000 (2)
C1D0.015 (3)0.024 (3)0.026 (3)0.008 (2)0.008 (2)0.004 (2)
C2D0.021 (3)0.023 (3)0.030 (3)0.012 (3)0.008 (3)0.001 (3)
C3D0.014 (3)0.022 (3)0.026 (3)0.004 (2)0.008 (2)0.005 (2)
C4D0.013 (3)0.028 (3)0.026 (3)0.006 (2)0.004 (2)0.002 (3)
C5D0.027 (3)0.026 (3)0.023 (3)0.016 (3)0.009 (3)0.000 (3)
C6D0.017 (3)0.036 (3)0.023 (3)0.010 (3)0.005 (2)0.007 (3)
C11D0.019 (3)0.039 (4)0.025 (3)0.016 (3)0.006 (3)0.003 (3)
O11E0.028 (2)0.031 (2)0.035 (2)0.0182 (18)0.0008 (18)0.0027 (18)
O12E0.025 (2)0.038 (2)0.042 (2)0.0125 (19)0.0081 (19)0.0119 (19)
O31E0.044 (3)0.034 (2)0.041 (2)0.019 (2)0.011 (2)0.0164 (19)
O32E0.038 (2)0.040 (2)0.044 (2)0.027 (2)0.012 (2)0.0056 (19)
O51E0.029 (2)0.045 (2)0.035 (2)0.018 (2)0.0101 (19)0.0112 (18)
O52E0.041 (3)0.029 (2)0.040 (2)0.0121 (19)0.0063 (19)0.0162 (19)
N3E0.021 (3)0.034 (3)0.041 (3)0.013 (2)0.001 (2)0.009 (2)
N5E0.019 (3)0.031 (3)0.032 (3)0.006 (2)0.005 (2)0.010 (2)
C1E0.017 (3)0.025 (3)0.025 (3)0.009 (2)0.003 (2)0.007 (2)
C2E0.022 (3)0.026 (3)0.022 (3)0.012 (3)0.002 (2)0.007 (2)
C3E0.022 (3)0.021 (3)0.026 (3)0.012 (2)0.006 (3)0.006 (2)
C4E0.018 (3)0.037 (3)0.018 (3)0.015 (3)0.005 (2)0.007 (3)
C5E0.018 (3)0.026 (3)0.021 (3)0.009 (2)0.006 (2)0.003 (2)
C6E0.013 (3)0.025 (3)0.030 (3)0.007 (2)0.007 (2)0.007 (3)
C11E0.016 (3)0.037 (4)0.028 (3)0.015 (3)0.005 (3)0.002 (3)
O11F0.032 (2)0.031 (2)0.042 (2)0.0170 (19)0.0079 (19)0.0136 (19)
O12F0.023 (2)0.026 (2)0.032 (2)0.0087 (17)0.0013 (17)0.0033 (17)
O31F0.055 (3)0.033 (2)0.057 (3)0.021 (2)0.026 (2)0.023 (2)
O32F0.043 (3)0.040 (2)0.047 (2)0.028 (2)0.018 (2)0.0124 (19)
O51F0.036 (3)0.040 (2)0.043 (2)0.021 (2)0.019 (2)0.0113 (19)
O52F0.056 (3)0.041 (2)0.053 (3)0.030 (2)0.014 (2)0.021 (2)
N3F0.028 (3)0.028 (3)0.035 (3)0.016 (2)0.001 (2)0.009 (2)
N5F0.028 (3)0.032 (3)0.033 (3)0.013 (2)0.002 (2)0.005 (2)
C1F0.021 (3)0.026 (3)0.024 (3)0.010 (3)0.004 (2)0.006 (3)
C2F0.017 (3)0.023 (3)0.024 (3)0.004 (2)0.006 (2)0.005 (2)
C3F0.019 (3)0.020 (3)0.022 (3)0.010 (2)0.005 (2)0.003 (2)
C4F0.019 (3)0.026 (3)0.024 (3)0.011 (3)0.000 (2)0.001 (3)
C5F0.013 (3)0.026 (3)0.026 (3)0.007 (2)0.001 (2)0.005 (3)
C6F0.023 (3)0.020 (3)0.030 (3)0.010 (3)0.005 (3)0.006 (3)
C11F0.025 (3)0.030 (3)0.028 (3)0.013 (3)0.002 (3)0.008 (3)
N1A0.028 (3)0.027 (2)0.037 (3)0.015 (2)0.003 (2)0.007 (2)
N33A0.026 (3)0.037 (3)0.033 (3)0.017 (2)0.004 (2)0.012 (2)
C2A0.020 (3)0.042 (4)0.029 (3)0.015 (3)0.005 (3)0.005 (3)
C3A0.021 (3)0.024 (3)0.023 (3)0.007 (2)0.008 (2)0.011 (2)
C4A0.026 (3)0.035 (3)0.038 (3)0.018 (3)0.005 (3)0.005 (3)
C5A0.023 (3)0.041 (4)0.036 (3)0.019 (3)0.005 (3)0.003 (3)
C6A0.020 (3)0.044 (4)0.035 (3)0.012 (3)0.001 (3)0.013 (3)
C7A0.019 (3)0.038 (3)0.031 (3)0.009 (3)0.006 (3)0.007 (3)
C8A0.019 (3)0.028 (3)0.036 (3)0.010 (3)0.008 (3)0.003 (3)
C9A0.013 (3)0.027 (3)0.030 (3)0.009 (2)0.011 (2)0.001 (3)
C31A0.025 (3)0.041 (3)0.026 (3)0.016 (3)0.004 (3)0.002 (3)
C32A0.028 (3)0.035 (3)0.031 (3)0.016 (3)0.005 (3)0.006 (3)
N1B0.025 (3)0.023 (2)0.042 (3)0.015 (2)0.004 (2)0.008 (2)
N33B0.019 (3)0.034 (2)0.031 (2)0.012 (2)0.004 (2)0.003 (2)
C2B0.014 (3)0.038 (3)0.035 (3)0.011 (3)0.000 (3)0.006 (3)
C3B0.017 (3)0.028 (3)0.032 (3)0.006 (3)0.008 (3)0.004 (3)
C4B0.031 (4)0.032 (3)0.039 (3)0.017 (3)0.008 (3)0.004 (3)
C5B0.022 (3)0.046 (4)0.037 (3)0.020 (3)0.001 (3)0.006 (3)
C6B0.022 (3)0.040 (3)0.025 (3)0.011 (3)0.004 (3)0.003 (3)
C7B0.020 (3)0.030 (3)0.024 (3)0.006 (3)0.009 (3)0.008 (2)
C8B0.017 (3)0.031 (3)0.026 (3)0.011 (3)0.008 (3)0.008 (3)
C9B0.019 (3)0.027 (3)0.030 (3)0.009 (3)0.008 (3)0.005 (3)
C31B0.016 (3)0.026 (3)0.042 (3)0.004 (3)0.001 (3)0.008 (3)
C32B0.026 (3)0.032 (3)0.035 (3)0.011 (3)0.003 (3)0.014 (3)
N1C0.022 (3)0.027 (2)0.029 (3)0.011 (2)0.000 (2)0.007 (2)
N33C0.020 (3)0.028 (2)0.025 (2)0.009 (2)0.003 (2)0.0098 (19)
C2C0.023 (3)0.031 (3)0.023 (3)0.009 (3)0.001 (3)0.006 (3)
C3C0.018 (3)0.025 (3)0.026 (3)0.007 (3)0.007 (2)0.006 (3)
C4C0.014 (3)0.038 (3)0.033 (3)0.013 (3)0.004 (3)0.011 (3)
C5C0.031 (4)0.042 (4)0.033 (3)0.020 (3)0.006 (3)0.006 (3)
C6C0.020 (3)0.045 (4)0.023 (3)0.011 (3)0.001 (2)0.006 (3)
C7C0.023 (3)0.032 (3)0.031 (3)0.010 (3)0.007 (3)0.012 (3)
C8C0.013 (3)0.029 (3)0.025 (3)0.011 (3)0.005 (2)0.004 (3)
C9C0.016 (3)0.034 (3)0.023 (3)0.011 (3)0.006 (2)0.004 (3)
C31C0.027 (3)0.024 (3)0.034 (3)0.013 (3)0.005 (3)0.010 (3)
C32C0.017 (3)0.021 (3)0.032 (3)0.006 (2)0.004 (2)0.010 (2)
N1G0.022 (3)0.037 (3)0.034 (3)0.014 (2)0.001 (2)0.003 (2)
C2G0.028 (4)0.039 (4)0.035 (3)0.016 (3)0.006 (3)0.011 (3)
C3G0.026 (4)0.037 (4)0.052 (4)0.017 (3)0.007 (3)0.007 (3)
C4G0.018 (3)0.037 (4)0.050 (4)0.009 (3)0.007 (3)0.001 (3)
C5G0.014 (3)0.051 (4)0.039 (4)0.011 (3)0.003 (3)0.001 (3)
C6G0.020 (3)0.062 (4)0.031 (3)0.018 (3)0.005 (3)0.007 (3)
C7G0.030 (4)0.055 (4)0.037 (3)0.019 (3)0.008 (3)0.018 (3)
C8G0.019 (3)0.034 (3)0.035 (3)0.008 (3)0.003 (3)0.009 (3)
C9G0.018 (3)0.033 (3)0.033 (3)0.011 (3)0.003 (3)0.007 (3)
C10G0.016 (3)0.033 (3)0.035 (3)0.005 (3)0.006 (3)0.001 (3)
N1H0.024 (3)0.029 (3)0.036 (3)0.009 (2)0.001 (2)0.012 (2)
C2H0.020 (3)0.046 (4)0.036 (3)0.013 (3)0.001 (3)0.017 (3)
C3H0.022 (3)0.031 (3)0.035 (3)0.011 (3)0.003 (3)0.007 (3)
C4H0.012 (3)0.039 (3)0.040 (3)0.012 (3)0.000 (3)0.002 (3)
C5H0.018 (3)0.041 (4)0.038 (3)0.012 (3)0.001 (3)0.007 (3)
C6H0.021 (3)0.058 (4)0.033 (3)0.015 (3)0.000 (3)0.009 (3)
C7H0.013 (3)0.044 (4)0.050 (4)0.011 (3)0.000 (3)0.022 (3)
C8H0.014 (3)0.035 (3)0.041 (3)0.010 (3)0.003 (3)0.006 (3)
C9H0.017 (3)0.046 (4)0.026 (3)0.017 (3)0.004 (3)0.009 (3)
C10H0.015 (3)0.036 (3)0.037 (3)0.014 (3)0.002 (3)0.010 (3)
O1W0.040 (3)0.053 (3)0.045 (2)0.018 (2)0.007 (2)0.010 (2)
O2W0.031 (2)0.038 (2)0.046 (2)0.0048 (19)0.005 (2)0.011 (2)
Geometric parameters (Å, º) top
O11D—C11D1.263 (6)C4A—C5A1.389 (7)
O12D—C11D1.248 (7)C4A—C9A1.407 (7)
O31D—N3D1.224 (6)C5A—C6A1.396 (8)
O32D—N3D1.226 (6)C6A—C7A1.370 (8)
O51D—N5D1.219 (6)C7A—C8A1.392 (7)
O52D—N5D1.230 (6)C8A—C9A1.408 (6)
O11E—C11E1.262 (7)C31A—C32A1.535 (7)
O12E—C11E1.260 (6)C2A—H2A0.9500
O31E—N3E1.231 (6)C4A—H4A0.9500
O32E—N3E1.224 (6)C5A—H5A0.9500
O51E—N5E1.232 (6)C6A—H6A0.9500
O52E—N5E1.236 (6)C7A—H7A0.9500
O11F—C11F1.245 (7)C31A—H30A0.9900
O12F—C11F1.262 (6)C31A—H31A0.9900
O31F—N3F1.228 (6)C32A—H32A0.9900
O32F—N3F1.217 (6)C32A—H33A0.9900
O51F—N5F1.221 (6)C2B—C3B1.354 (7)
O52F—N5F1.237 (6)C3B—C31B1.497 (6)
N3D—C3D1.479 (6)C3B—C9B1.440 (8)
N5D—C5D1.474 (6)C4B—C5B1.373 (8)
N3E—C3E1.461 (6)C4B—C9B1.403 (7)
N5E—C5E1.463 (6)C5B—C6B1.404 (7)
N3F—C3F1.466 (6)C6B—C7B1.380 (7)
N5F—C5F1.478 (6)C7B—C8B1.392 (7)
N1A—C8A1.368 (7)C8B—C9B1.419 (6)
N1A—C2A1.386 (7)C31B—C32B1.510 (7)
N33A—C32A1.492 (6)C2B—H2B0.9500
N1A—H1A0.8800C4B—H4B0.9500
O1W—H11W0.8500C5B—H5B0.9500
O1W—H12W0.8500C6B—H6B0.9500
N33A—H35A0.9100C7B—H7B0.9500
N33A—H36A0.9100C31B—H30B0.9900
N33A—H34A0.9100C31B—H31B0.9900
N1B—C2B1.374 (7)C32B—H32B0.9900
N1B—C8B1.372 (6)C32B—H33B0.9900
N33B—C32B1.489 (5)C2C—C3C1.369 (7)
N1B—H1B0.8800C3C—C9C1.447 (7)
O2W—H21W0.8500C3C—C31C1.502 (6)
O2W—H22W0.8500C4C—C9C1.397 (6)
N33B—H34B0.9100C4C—C5C1.374 (7)
N33B—H35B0.9100C5C—C6C1.405 (8)
N33B—H36B0.9100C6C—C7C1.371 (8)
N1C—C2C1.375 (6)C7C—C8C1.386 (7)
N1C—C8C1.367 (6)C8C—C9C1.412 (6)
C1D—C11D1.504 (7)C31C—C32C1.515 (7)
C1D—C2D1.389 (6)C2C—H2C0.9500
C1D—C6D1.387 (6)C4C—H4C0.9500
C2D—C3D1.374 (7)C5C—H5C0.9500
C3D—C4D1.374 (6)C6C—H6C0.9500
C4D—C5D1.376 (7)C7C—H7C0.9500
C5D—C6D1.382 (7)C31C—H30C0.9900
N33C—C32C1.490 (5)C31C—H31C0.9900
N1C—H1C0.8800C32C—H32C0.9900
C2D—H2D0.9500C32C—H33C0.9900
C4D—H4D0.9500C2G—C3G1.394 (8)
C6D—H6D0.9500C3G—C4G1.363 (9)
N33C—H34C0.9100C4G—C10G1.405 (8)
N33C—H35C0.9100C5G—C10G1.419 (7)
N33C—H36C0.9100C5G—C6G1.369 (8)
C1E—C11E1.506 (7)C6G—C7G1.403 (8)
C1E—C2E1.379 (6)C7G—C8G1.368 (7)
C1E—C6E1.389 (6)C8G—C9G1.402 (6)
N1G—C2G1.316 (7)C9G—C10G1.412 (6)
N1G—C9G1.378 (7)C2G—H2G0.9500
C2E—C3E1.384 (8)C3G—H3G0.9500
C3E—C4E1.382 (7)C4G—H4G0.9500
C4E—C5E1.377 (6)C5G—H5G0.9500
C5E—C6E1.376 (7)C6G—H6G0.9500
C2E—H2E0.9500C7G—H7G0.9500
C4E—H4E0.9500C8G—H8G0.9500
C6E—H6E0.9500C2H—C3H1.402 (7)
C1F—C6F1.388 (7)C3H—C4H1.366 (7)
C1F—C2F1.392 (7)C4H—C10H1.422 (7)
C1F—C11F1.516 (8)C5H—C10H1.421 (7)
N1H—C2H1.310 (7)C5H—C6H1.374 (8)
N1H—C9H1.376 (7)C6H—C7H1.397 (8)
C2F—C3F1.387 (7)C7H—C8H1.369 (8)
C3F—C4F1.387 (6)C8H—C9H1.408 (7)
C4F—C5F1.370 (6)C9H—C10H1.409 (7)
C5F—C6F1.369 (7)C2H—H2H0.9500
C2F—H2F0.9500C3H—H3H0.9500
C4F—H4F0.9500C4H—H4H0.9500
C6F—H6F0.9500C5H—H5H0.9500
C2A—C3A1.363 (7)C6H—H6H0.9500
C3A—C9A1.441 (7)C7H—H7H0.9500
C3A—C31A1.476 (6)C8H—H8H0.9500
O31D—N3D—O32D124.1 (4)C8A—C7A—H7A121.00
O31D—N3D—C3D117.8 (4)C3A—C31A—H31A109.00
O32D—N3D—C3D118.1 (4)C32A—C31A—H31A109.00
O51D—N5D—O52D123.6 (4)H30A—C31A—H31A108.00
O51D—N5D—C5D118.7 (4)C3A—C31A—H30A109.00
O52D—N5D—C5D117.6 (4)C32A—C31A—H30A109.00
O31E—N3E—C3E117.9 (4)N33A—C32A—H32A109.00
O32E—N3E—C3E119.0 (4)C31A—C32A—H33A109.00
O31E—N3E—O32E123.1 (4)N33A—C32A—H33A109.00
O51E—N5E—O52E123.8 (4)H32A—C32A—H33A108.00
O52E—N5E—C5E117.5 (4)C31A—C32A—H32A109.00
O51E—N5E—C5E118.7 (4)N1B—C2B—C3B110.6 (5)
O32F—N3F—C3F118.6 (4)C9B—C3B—C31B127.3 (4)
O31F—N3F—C3F118.0 (4)C2B—C3B—C31B125.7 (5)
O31F—N3F—O32F123.3 (4)C2B—C3B—C9B106.8 (4)
O51F—N5F—O52F124.2 (4)C5B—C4B—C9B119.1 (4)
O52F—N5F—C5F117.3 (4)C4B—C5B—C6B121.6 (5)
O51F—N5F—C5F118.5 (4)C5B—C6B—C7B121.0 (5)
C2A—N1A—C8A108.7 (4)C6B—C7B—C8B117.4 (4)
C8A—N1A—H1A126.00C7B—C8B—C9B122.6 (4)
C2A—N1A—H1A126.00N1B—C8B—C9B107.8 (4)
H11W—O1W—H12W109.00N1B—C8B—C7B129.6 (4)
C32A—N33A—H35A109.00C3B—C9B—C8B106.3 (4)
C32A—N33A—H36A109.00C3B—C9B—C4B135.3 (4)
H34A—N33A—H35A110.00C4B—C9B—C8B118.3 (5)
H35A—N33A—H36A109.00C3B—C31B—C32B114.5 (4)
H34A—N33A—H36A109.00N33B—C32B—C31B110.3 (4)
C32A—N33A—H34A109.00C3B—C2B—H2B125.00
C2B—N1B—C8B108.6 (4)N1B—C2B—H2B125.00
C8B—N1B—H1B126.00C9B—C4B—H4B120.00
C2B—N1B—H1B126.00C5B—C4B—H4B120.00
H21W—O2W—H22W110.00C4B—C5B—H5B119.00
C32B—N33B—H34B109.00C6B—C5B—H5B119.00
H34B—N33B—H35B109.00C7B—C6B—H6B120.00
C32B—N33B—H36B110.00C5B—C6B—H6B119.00
H34B—N33B—H36B109.00C6B—C7B—H7B121.00
H35B—N33B—H36B110.00C8B—C7B—H7B121.00
C32B—N33B—H35B109.00C3B—C31B—H30B109.00
C2C—N1C—C8C109.2 (4)H30B—C31B—H31B108.00
C2D—C1D—C6D117.8 (4)C3B—C31B—H31B109.00
C6D—C1D—C11D120.8 (4)C32B—C31B—H31B109.00
C2D—C1D—C11D121.4 (4)C32B—C31B—H30B109.00
C1D—C2D—C3D120.1 (4)C31B—C32B—H33B110.00
C2D—C3D—C4D123.2 (4)N33B—C32B—H33B110.00
N3D—C3D—C2D118.6 (4)C31B—C32B—H32B110.00
N3D—C3D—C4D118.2 (4)H32B—C32B—H33B108.00
C3D—C4D—C5D116.0 (4)N33B—C32B—H32B110.00
N5D—C5D—C4D119.0 (5)N1C—C2C—C3C110.4 (5)
N5D—C5D—C6D118.3 (4)C2C—C3C—C31C127.2 (5)
C4D—C5D—C6D122.6 (4)C9C—C3C—C31C127.1 (4)
C1D—C6D—C5D120.2 (4)C2C—C3C—C9C105.7 (4)
O11D—C11D—O12D126.0 (5)C5C—C4C—C9C119.3 (4)
O11D—C11D—C1D116.9 (5)C4C—C5C—C6C120.6 (5)
O12D—C11D—C1D117.1 (5)C5C—C6C—C7C121.5 (5)
C8C—N1C—H1C125.00C6C—C7C—C8C117.6 (4)
C2C—N1C—H1C125.00N1C—C8C—C9C107.5 (4)
C1D—C2D—H2D120.00C7C—C8C—C9C122.1 (4)
C3D—C2D—H2D120.00N1C—C8C—C7C130.4 (4)
C5D—C4D—H4D122.00C3C—C9C—C8C107.3 (4)
C3D—C4D—H4D122.00C3C—C9C—C4C133.9 (4)
C1D—C6D—H6D120.00C4C—C9C—C8C118.8 (4)
C5D—C6D—H6D120.00C3C—C31C—C32C112.5 (4)
H34C—N33C—H35C110.00N33C—C32C—C31C110.5 (4)
C32C—N33C—H36C109.00C3C—C2C—H2C125.00
H35C—N33C—H36C109.00N1C—C2C—H2C125.00
C32C—N33C—H35C109.00C9C—C4C—H4C120.00
H34C—N33C—H36C110.00C5C—C4C—H4C120.00
C32C—N33C—H34C109.00C4C—C5C—H5C120.00
C2E—C1E—C6E119.0 (4)C6C—C5C—H5C120.00
C6E—C1E—C11E120.4 (4)C7C—C6C—H6C119.00
C2E—C1E—C11E120.6 (4)C5C—C6C—H6C119.00
C2G—N1G—C9G117.4 (4)C8C—C7C—H7C121.00
C1E—C2E—C3E119.5 (4)C6C—C7C—H7C121.00
C2E—C3E—C4E122.6 (4)C32C—C31C—H30C109.00
N3E—C3E—C4E118.7 (5)H30C—C31C—H31C108.00
N3E—C3E—C2E118.8 (4)C32C—C31C—H31C109.00
C3E—C4E—C5E116.5 (4)C3C—C31C—H31C109.00
N5E—C5E—C6E119.3 (4)C3C—C31C—H30C109.00
C4E—C5E—C6E122.6 (4)C31C—C32C—H33C110.00
N5E—C5E—C4E118.2 (4)H32C—C32C—H33C108.00
C1E—C6E—C5E119.8 (4)N33C—C32C—H32C110.00
O11E—C11E—O12E125.7 (5)N33C—C32C—H33C110.00
O12E—C11E—C1E117.2 (5)C31C—C32C—H32C110.00
O11E—C11E—C1E117.1 (5)N1G—C2G—C3G124.5 (5)
C3E—C2E—H2E120.00C2G—C3G—C4G118.9 (5)
C1E—C2E—H2E120.00C3G—C4G—C10G119.2 (5)
C3E—C4E—H4E122.00C6G—C5G—C10G121.1 (5)
C5E—C4E—H4E122.00C5G—C6G—C7G119.8 (5)
C5E—C6E—H6E120.00C6G—C7G—C8G120.8 (5)
C1E—C6E—H6E120.00C7G—C8G—C9G120.1 (5)
C6F—C1F—C11F120.6 (4)N1G—C9G—C10G121.5 (4)
C2F—C1F—C11F120.2 (4)N1G—C9G—C8G118.3 (4)
C2F—C1F—C6F119.2 (5)C8G—C9G—C10G120.2 (4)
C2H—N1H—C9H117.8 (5)C5G—C10G—C9G118.0 (4)
C1F—C2F—C3F119.2 (4)C4G—C10G—C9G118.4 (5)
N3F—C3F—C4F119.0 (4)C4G—C10G—C5G123.6 (5)
N3F—C3F—C2F118.3 (4)C3G—C2G—H2G118.00
C2F—C3F—C4F122.7 (4)N1G—C2G—H2G118.00
C3F—C4F—C5F115.7 (4)C4G—C3G—H3G120.00
N5F—C5F—C4F117.4 (4)C2G—C3G—H3G121.00
N5F—C5F—C6F118.3 (4)C10G—C4G—H4G120.00
C4F—C5F—C6F124.3 (4)C3G—C4G—H4G120.00
C1F—C6F—C5F119.0 (4)C6G—C5G—H5G119.00
O12F—C11F—C1F117.9 (5)C10G—C5G—H5G119.00
O11F—C11F—C1F116.6 (5)C7G—C6G—H6G120.00
O11F—C11F—O12F125.5 (5)C5G—C6G—H6G120.00
C1F—C2F—H2F120.00C6G—C7G—H7G120.00
C3F—C2F—H2F120.00C8G—C7G—H7G120.00
C5F—C4F—H4F122.00C7G—C8G—H8G120.00
C3F—C4F—H4F122.00C9G—C8G—H8G120.00
C1F—C6F—H6F121.00N1H—C2H—C3H125.5 (5)
C5F—C6F—H6F120.00C2H—C3H—C4H117.6 (5)
N1A—C2A—C3A110.0 (5)C3H—C4H—C10H119.4 (5)
C2A—C3A—C31A126.4 (5)C6H—C5H—C10H119.3 (5)
C9A—C3A—C31A127.2 (4)C5H—C6H—C7H120.7 (5)
C2A—C3A—C9A106.4 (4)C6H—C7H—C8H121.2 (5)
C5A—C4A—C9A118.3 (4)C7H—C8H—C9H119.5 (5)
C4A—C5A—C6A121.6 (5)N1H—C9H—C10H121.0 (5)
C5A—C6A—C7A121.2 (5)N1H—C9H—C8H119.2 (5)
C6A—C7A—C8A117.5 (5)C8H—C9H—C10H119.8 (4)
N1A—C8A—C7A129.2 (5)C4H—C10H—C9H118.6 (4)
N1A—C8A—C9A107.9 (4)C4H—C10H—C5H121.9 (4)
C7A—C8A—C9A122.9 (5)C5H—C10H—C9H119.5 (5)
C3A—C9A—C4A134.6 (4)N1H—C2H—H2H117.00
C3A—C9A—C8A107.0 (4)C3H—C2H—H2H117.00
C4A—C9A—C8A118.4 (4)C4H—C3H—H3H121.00
C3A—C31A—C32A112.6 (4)C2H—C3H—H3H121.00
N33A—C32A—C31A111.0 (4)C3H—C4H—H4H120.00
N1A—C2A—H2A125.00C10H—C4H—H4H120.00
C3A—C2A—H2A125.00C6H—C5H—H5H120.00
C9A—C4A—H4A121.00C10H—C5H—H5H120.00
C5A—C4A—H4A121.00C7H—C6H—H6H120.00
C6A—C5A—H5A119.00C5H—C6H—H6H120.00
C4A—C5A—H5A119.00C6H—C7H—H7H119.00
C5A—C6A—H6A119.00C8H—C7H—H7H119.00
C7A—C6A—H6A119.00C9H—C8H—H8H120.00
C6A—C7A—H7A121.00C7H—C8H—H8H120.00
O31D—N3D—C3D—C2D14.1 (7)C2A—C3A—C9A—C4A180.0 (6)
O31D—N3D—C3D—C4D165.7 (4)C9A—C3A—C31A—C32A87.2 (7)
O32D—N3D—C3D—C2D164.9 (4)C31A—C3A—C9A—C4A0.8 (9)
O32D—N3D—C3D—C4D15.3 (7)C31A—C3A—C9A—C8A179.2 (5)
O51D—N5D—C5D—C4D9.2 (7)C2A—C3A—C31A—C32A93.8 (6)
O51D—N5D—C5D—C6D174.9 (5)C2A—C3A—C9A—C8A0.0 (6)
O52D—N5D—C5D—C4D170.7 (5)C5A—C4A—C9A—C3A179.5 (5)
O52D—N5D—C5D—C6D5.2 (7)C9A—C4A—C5A—C6A0.5 (8)
O32E—N3E—C3E—C2E170.7 (5)C5A—C4A—C9A—C8A0.5 (7)
O31E—N3E—C3E—C2E9.0 (7)C4A—C5A—C6A—C7A0.6 (9)
O31E—N3E—C3E—C4E170.4 (5)C5A—C6A—C7A—C8A0.6 (8)
O32E—N3E—C3E—C4E9.9 (7)C6A—C7A—C8A—N1A179.6 (5)
O52E—N5E—C5E—C4E178.6 (4)C6A—C7A—C8A—C9A0.6 (8)
O51E—N5E—C5E—C4E3.0 (7)C7A—C8A—C9A—C3A179.4 (5)
O51E—N5E—C5E—C6E176.1 (4)C7A—C8A—C9A—C4A0.6 (8)
O52E—N5E—C5E—C6E2.2 (7)N1A—C8A—C9A—C3A0.4 (6)
O31F—N3F—C3F—C4F179.3 (4)N1A—C8A—C9A—C4A179.6 (5)
O31F—N3F—C3F—C2F0.2 (7)C3A—C31A—C32A—N33A179.6 (4)
O32F—N3F—C3F—C2F179.6 (4)N1B—C2B—C3B—C31B174.8 (5)
O32F—N3F—C3F—C4F0.1 (7)N1B—C2B—C3B—C9B0.2 (6)
O52F—N5F—C5F—C4F165.4 (4)C31B—C3B—C9B—C4B2.2 (10)
O51F—N5F—C5F—C4F14.2 (7)C2B—C3B—C9B—C8B1.1 (6)
O51F—N5F—C5F—C6F166.1 (5)C2B—C3B—C9B—C4B177.0 (6)
O52F—N5F—C5F—C6F14.4 (7)C31B—C3B—C9B—C8B173.8 (5)
C2A—N1A—C8A—C9A0.7 (6)C9B—C3B—C31B—C32B86.7 (7)
C8A—N1A—C2A—C3A0.7 (6)C2B—C3B—C31B—C32B99.4 (6)
C2A—N1A—C8A—C7A179.2 (6)C5B—C4B—C9B—C3B175.5 (6)
C8B—N1B—C2B—C3B0.9 (6)C5B—C4B—C9B—C8B0.1 (8)
C2B—N1B—C8B—C7B177.2 (5)C9B—C4B—C5B—C6B0.2 (8)
C2B—N1B—C8B—C9B1.5 (6)C4B—C5B—C6B—C7B1.1 (8)
C2C—N1C—C8C—C7C178.0 (5)C5B—C6B—C7B—C8B1.6 (7)
C8C—N1C—C2C—C3C0.5 (6)C6B—C7B—C8B—C9B1.3 (7)
C2C—N1C—C8C—C9C0.7 (5)C6B—C7B—C8B—N1B177.2 (5)
C6D—C1D—C2D—C3D1.4 (7)C7B—C8B—C9B—C4B0.5 (7)
C6D—C1D—C11D—O12D171.0 (5)N1B—C8B—C9B—C4B178.4 (5)
C6D—C1D—C11D—O11D7.9 (7)C7B—C8B—C9B—C3B177.3 (5)
C11D—C1D—C6D—C5D178.5 (5)N1B—C8B—C9B—C3B1.6 (6)
C2D—C1D—C6D—C5D2.1 (7)C3B—C31B—C32B—N33B178.5 (4)
C2D—C1D—C11D—O12D9.6 (7)N1C—C2C—C3C—C9C0.0 (6)
C11D—C1D—C2D—C3D179.2 (4)N1C—C2C—C3C—C31C177.3 (5)
C2D—C1D—C11D—O11D171.5 (4)C31C—C3C—C9C—C4C2.5 (9)
C1D—C2D—C3D—C4D0.2 (7)C2C—C3C—C9C—C8C0.4 (6)
C1D—C2D—C3D—N3D179.6 (4)C31C—C3C—C9C—C8C176.9 (5)
N3D—C3D—C4D—C5D178.8 (4)C2C—C3C—C31C—C32C81.3 (6)
C2D—C3D—C4D—C5D1.0 (7)C2C—C3C—C9C—C4C179.8 (5)
C3D—C4D—C5D—C6D0.2 (7)C9C—C3C—C31C—C32C101.9 (6)
C3D—C4D—C5D—N5D175.5 (4)C5C—C4C—C9C—C3C178.5 (5)
C4D—C5D—C6D—C1D1.3 (8)C5C—C4C—C9C—C8C0.9 (7)
N5D—C5D—C6D—C1D177.1 (4)C9C—C4C—C5C—C6C0.3 (8)
C2E—C1E—C11E—O12E6.0 (7)C4C—C5C—C6C—C7C1.0 (8)
C6E—C1E—C11E—O11E6.9 (7)C5C—C6C—C7C—C8C0.5 (8)
C2E—C1E—C11E—O11E172.8 (5)C6C—C7C—C8C—N1C179.2 (5)
C2E—C1E—C6E—C5E0.3 (7)C6C—C7C—C8C—C9C0.7 (8)
C6E—C1E—C11E—O12E174.3 (4)N1C—C8C—C9C—C3C0.7 (5)
C11E—C1E—C6E—C5E179.4 (4)C7C—C8C—C9C—C4C1.4 (7)
C11E—C1E—C2E—C3E179.0 (5)N1C—C8C—C9C—C4C179.8 (4)
C6E—C1E—C2E—C3E0.7 (7)C7C—C8C—C9C—C3C178.1 (5)
C2G—N1G—C9G—C10G2.3 (8)C3C—C31C—C32C—N33C176.7 (4)
C9G—N1G—C2G—C3G0.4 (9)N1G—C2G—C3G—C4G2.1 (9)
C2G—N1G—C9G—C8G179.1 (5)C2G—C3G—C4G—C10G1.0 (9)
C1E—C2E—C3E—C4E1.4 (8)C3G—C4G—C10G—C5G179.7 (6)
C1E—C2E—C3E—N3E178.0 (5)C3G—C4G—C10G—C9G1.5 (9)
C2E—C3E—C4E—C5E1.6 (8)C10G—C5G—C6G—C7G0.5 (9)
N3E—C3E—C4E—C5E177.8 (4)C6G—C5G—C10G—C4G178.4 (6)
C3E—C4E—C5E—N5E178.0 (4)C6G—C5G—C10G—C9G0.4 (9)
C3E—C4E—C5E—C6E1.2 (7)C5G—C6G—C7G—C8G1.2 (9)
N5E—C5E—C6E—C1E178.5 (4)C6G—C7G—C8G—C9G1.0 (9)
C4E—C5E—C6E—C1E0.6 (7)C7G—C8G—C9G—C10G0.0 (9)
C6F—C1F—C11F—O11F11.3 (7)C7G—C8G—C9G—N1G178.7 (5)
C2F—C1F—C11F—O11F170.1 (5)N1G—C9G—C10G—C4G3.2 (9)
C2F—C1F—C11F—O12F8.2 (7)N1G—C9G—C10G—C5G177.9 (5)
C11F—C1F—C2F—C3F179.8 (5)C8G—C9G—C10G—C4G178.2 (6)
C2F—C1F—C6F—C5F0.6 (8)C8G—C9G—C10G—C5G0.7 (8)
C11F—C1F—C6F—C5F179.2 (5)N1H—C2H—C3H—C4H1.6 (9)
C6F—C1F—C11F—O12F170.4 (5)C2H—C3H—C4H—C10H1.2 (8)
C6F—C1F—C2F—C3F1.7 (7)C3H—C4H—C10H—C5H179.4 (5)
C2H—N1H—C9H—C8H176.7 (5)C3H—C4H—C10H—C9H1.1 (8)
C9H—N1H—C2H—C3H0.6 (9)C10H—C5H—C6H—C7H0.3 (9)
C2H—N1H—C9H—C10H3.1 (8)C6H—C5H—C10H—C4H176.5 (5)
C1F—C2F—C3F—C4F1.1 (7)C6H—C5H—C10H—C9H1.7 (9)
C1F—C2F—C3F—N3F179.4 (4)C5H—C6H—C7H—C8H2.1 (9)
C2F—C3F—C4F—C5F0.5 (7)C6H—C7H—C8H—C9H2.0 (8)
N3F—C3F—C4F—C5F179.0 (4)C7H—C8H—C9H—N1H179.8 (5)
C3F—C4F—C5F—N5F178.1 (4)C7H—C8H—C9H—C10H0.0 (8)
C3F—C4F—C5F—C6F1.6 (7)N1H—C9H—C10H—C4H3.3 (9)
C4F—C5F—C6F—C1F1.1 (8)N1H—C9H—C10H—C5H178.4 (5)
N5F—C5F—C6F—C1F178.6 (5)C8H—C9H—C10H—C4H176.4 (5)
N1A—C2A—C3A—C31A179.7 (5)C8H—C9H—C10H—C5H1.9 (9)
N1A—C2A—C3A—C9A0.4 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1A—H1A···O52Di0.882.092.972 (6)175
N1B—H1B···O31Eii0.882.102.942 (6)161
N1C—H1C···O31F0.882.092.966 (5)178
N33A—H34A···O12D0.911.842.722 (6)163
N33B—H34B···O11E0.911.892.761 (5)161
N33C—H34C···O11Fi0.911.832.717 (5)163
N33A—H35A···O1W0.912.212.931 (6)136
N33A—H35A···O1Wiii0.912.443.164 (5)137
N33B—H35B···O11D0.911.932.838 (5)178
N33C—H35C···O12Fiii0.911.852.745 (4)168
N33A—H36A···O12E0.911.872.766 (5)169
N33B—H36B···N1G0.911.992.876 (6)165
N33C—H36C···N1H0.912.012.905 (6)168
O1W—H11W···O11E0.852.032.829 (5)157
O1W—H12W···O2W0.851.882.729 (6)174
O2W—H21W···O12F0.851.922.760 (4)168
O2W—H22W···O11D0.852.002.843 (5)170
C2C—H2C···O1W0.952.593.277 (7)129
C2C—H2C···O2Wiii0.952.543.328 (6)140
C5A—H5A···O31D0.952.583.306 (7)134
C32B—H32B···O52Eiv0.992.533.289 (6)133
C32C—H32C···O31E0.992.523.510 (6)178
C32A—H33A···O2Wiii0.992.593.256 (7)125
C5B—H5B···O52E0.952.543.284 (7)136
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x+1, y+1, z+1; (iv) x+1, y+1, z.
 

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