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In the title compound, [Hg(C40H42N4O4)](PF6)2·CH3NO2, the geometry of the Hg coordination is distorted tetra­hedral, formed by two C atoms [Hg—C = 2.076 (7) and 2.068 (7) Å] and two O atoms [Hg—O = 2.703 (5) and 2.934 (5) Å]. The crystal packing is stabilized by weak C—H...F and C—H...O inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805009943/cv6480sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805009943/cv6480Isup2.hkl
Contains datablock I

CCDC reference: 271852

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.014 Å
  • R factor = 0.049
  • wR factor = 0.112
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.81 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C35 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N5 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 14
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.

{1,8-Bis[2-(1-benzyl-1H-imidazol-3-ylmethyl-κC2)phenoxy]-3,6-dioxaoctane- κ2O3,O6}mercury(II) bis(hexaflourophosphate) nitromethane solvate top
Crystal data top
[Hg(C40H42N4O4)](PF6)2·CH3NO2Z = 2
Mr = 1194.35F(000) = 1184
Triclinic, P1Dx = 1.706 Mg m3
a = 10.729 (3) ÅMo Kα radiation, λ = 0.71073 Å
b = 12.116 (3) ÅCell parameters from 932 reflections
c = 19.552 (6) Åθ = 2.3–22.3°
α = 89.721 (5)°µ = 3.48 mm1
β = 85.328 (6)°T = 293 K
γ = 66.677 (4)°Block, colourless
V = 2325.1 (11) Å30.24 × 0.20 × 0.16 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
8170 independent reflections
Radiation source: fine-focus sealed tube6318 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
φ and ω scansθmax = 25.0°, θmin = 1.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 128
Tmin = 0.428, Tmax = 0.573k = 1413
12192 measured reflectionsl = 2223
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) = 0.112H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0571P)2]
where P = (Fo2 + 2Fc2)/3
8170 reflections(Δ/σ)max = 0.001
605 parametersΔρmax = 1.06 e Å3
72 restraintsΔρmin = 0.91 e Å3
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*/Ueq
Hg10.23186 (3)0.25325 (2)0.270744 (15)0.04089 (11)
O10.4097 (5)0.0529 (5)0.3607 (3)0.0625 (16)
O20.5020 (5)0.1967 (5)0.2716 (3)0.0526 (13)
O30.3477 (5)0.4084 (5)0.1986 (3)0.0549 (14)
O40.0676 (6)0.4854 (5)0.1623 (3)0.0635 (16)
N10.1681 (6)0.2506 (6)0.4234 (3)0.0499 (16)
N20.2179 (6)0.4023 (5)0.4025 (3)0.0513 (17)
N30.1113 (6)0.2273 (5)0.1404 (3)0.0377 (13)
N40.3225 (6)0.1099 (5)0.1323 (3)0.0386 (14)
C10.2048 (7)0.3093 (6)0.3731 (4)0.0428 (18)
C20.1573 (10)0.3067 (9)0.4851 (5)0.074 (3)
H20.13310.28330.52780.088*
C30.1884 (10)0.4021 (9)0.4723 (4)0.073 (3)
H30.18970.45770.50450.088*
C40.1388 (8)0.1449 (7)0.4146 (5)0.057 (2)
H4A0.12970.13480.36630.069*
H4B0.05170.15870.43950.069*
C50.2438 (8)0.0296 (7)0.4383 (4)0.052 (2)
C60.2079 (10)0.0374 (9)0.4877 (5)0.073 (3)
H60.12040.00570.50980.087*
C70.2976 (13)0.1500 (10)0.5052 (6)0.083 (3)
H70.27120.19400.53810.099*
C80.4257 (14)0.1946 (9)0.4730 (6)0.091 (4)
H80.48700.27000.48460.109*
C90.4674 (10)0.1329 (8)0.4242 (5)0.074 (3)
H90.55510.16600.40250.088*
C100.3758 (9)0.0186 (7)0.4074 (4)0.055 (2)
C110.5502 (8)0.0304 (8)0.3449 (5)0.063 (2)
H11A0.58580.02310.30480.076*
H11B0.60150.00880.38310.076*
C120.5672 (8)0.1434 (8)0.3316 (4)0.061 (2)
H12A0.52760.19860.37070.073*
H12B0.66340.12760.32490.073*
C130.5509 (8)0.2854 (7)0.2470 (4)0.055 (2)
H13A0.64910.24870.23770.066*
H13B0.52870.34860.28180.066*
C140.4880 (8)0.3371 (8)0.1839 (4)0.061 (2)
H14A0.53300.38600.16320.073*
H14B0.49960.27280.15140.073*
C150.2944 (9)0.4701 (9)0.1382 (5)0.078 (3)
H15A0.30410.41150.10230.094*
H15B0.34730.51560.12230.094*
C160.1507 (9)0.5519 (7)0.1500 (5)0.070 (3)
H16A0.13870.60490.18920.084*
H16B0.12320.60100.11020.084*
C170.0422 (7)0.5054 (6)0.1238 (4)0.0470 (19)
C180.1033 (9)0.6069 (7)0.0874 (5)0.065 (2)
H180.07250.66860.08680.078*
C190.2128 (9)0.6144 (8)0.0515 (5)0.074 (3)
H190.25460.68210.02600.089*
C200.2605 (9)0.5264 (8)0.0523 (5)0.068 (2)
H200.33380.53320.02780.081*
C210.1989 (8)0.4276 (7)0.0899 (4)0.055 (2)
H210.23090.36660.09060.065*
C220.0911 (7)0.4154 (6)0.1269 (4)0.0421 (17)
C230.0263 (7)0.3072 (6)0.1691 (4)0.0447 (18)
H23A0.02100.33350.21510.054*
H23B0.08380.26220.17250.054*
C240.2242 (7)0.1899 (6)0.1738 (3)0.0362 (16)
C250.2720 (8)0.0991 (7)0.0715 (4)0.0477 (19)
H250.32020.05010.03370.057*
C260.1413 (8)0.1720 (6)0.0771 (4)0.0468 (19)
H260.08070.18350.04380.056*
C270.2582 (8)0.4918 (7)0.3678 (5)0.062 (2)
H27A0.29910.46120.32200.075*
H27B0.32670.50370.39270.075*
C280.1409 (8)0.6106 (7)0.3624 (4)0.0505 (19)
C290.0233 (10)0.6195 (9)0.3352 (5)0.078 (3)
H290.01140.54990.32420.093*
C300.0782 (10)0.7311 (11)0.3240 (5)0.084 (3)
H300.15660.73590.30470.101*
C310.0626 (12)0.8335 (9)0.3412 (6)0.082 (3)
H310.13040.90850.33430.098*
C320.0510 (12)0.8250 (8)0.3681 (6)0.087 (3)
H320.06180.89500.37920.105*
C330.1522 (9)0.7161 (7)0.3799 (5)0.064 (2)
H330.22910.71340.39980.076*
C340.4552 (7)0.0279 (6)0.1517 (4)0.0484 (19)
H34A0.48670.06880.18450.058*
H34B0.51990.00630.11140.058*
C350.4521 (8)0.0854 (6)0.1829 (4)0.0456 (18)
C360.3335 (9)0.0986 (8)0.2047 (5)0.069 (3)
H360.25040.03530.19950.082*
C370.3341 (11)0.2019 (9)0.2337 (6)0.094 (4)
H370.25280.20870.24820.113*
C380.4583 (14)0.2960 (9)0.2409 (6)0.100 (4)
H380.46050.36620.26140.120*
C390.5760 (12)0.2869 (9)0.2185 (7)0.096 (4)
H390.65880.35100.22290.115*
C400.5736 (9)0.1824 (8)0.1889 (5)0.074 (3)
H400.65510.17730.17290.089*
P10.8775 (2)0.9848 (2)0.13698 (14)0.0616 (6)
P20.7617 (2)0.4098 (2)0.36420 (12)0.0606 (6)
F10.9688 (8)1.0034 (9)0.0770 (5)0.183 (4)
F20.9777 (9)0.8579 (6)0.1504 (5)0.159 (3)
F30.8039 (10)0.9424 (8)0.0866 (5)0.168 (3)
F40.7805 (8)0.9754 (8)0.1966 (4)0.148 (3)
F50.7765 (8)1.1171 (6)0.1251 (4)0.144 (3)
F60.9470 (11)1.0315 (9)0.1868 (6)0.196 (4)
F70.8109 (7)0.3747 (5)0.4382 (3)0.109 (2)
F80.8042 (7)0.2722 (5)0.3467 (3)0.1023 (19)
F90.6161 (7)0.4205 (8)0.3892 (4)0.135 (3)
F100.7228 (6)0.4387 (5)0.2888 (3)0.0891 (17)
F110.7225 (7)0.5469 (5)0.3820 (3)0.1024 (19)
F120.9124 (6)0.3924 (7)0.3404 (4)0.122 (2)
C410.2523 (10)0.8121 (9)0.0396 (5)0.085 (3)
H41A0.19990.76960.02500.128*
H41B0.21090.89470.02720.128*
H41C0.25530.80780.08850.128*
N50.3909 (8)0.7575 (7)0.0064 (4)0.066 (2)
O50.4576 (7)0.8191 (7)0.0009 (4)0.093 (2)
O60.4326 (7)0.6541 (6)0.0140 (4)0.107 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.04394 (18)0.04093 (17)0.03643 (17)0.01413 (12)0.00995 (11)0.00259 (11)
O10.044 (3)0.063 (4)0.064 (4)0.004 (3)0.001 (3)0.022 (3)
O20.043 (3)0.068 (4)0.052 (3)0.026 (3)0.012 (3)0.006 (3)
O30.052 (3)0.058 (3)0.059 (4)0.026 (3)0.013 (3)0.013 (3)
O40.061 (4)0.061 (4)0.085 (4)0.037 (3)0.032 (3)0.025 (3)
N10.051 (4)0.053 (4)0.035 (4)0.009 (3)0.003 (3)0.006 (3)
N20.057 (4)0.045 (4)0.048 (4)0.015 (3)0.013 (3)0.010 (3)
N30.042 (4)0.034 (3)0.037 (3)0.015 (3)0.007 (3)0.004 (3)
N40.044 (4)0.029 (3)0.043 (4)0.015 (3)0.007 (3)0.000 (3)
C10.042 (4)0.040 (4)0.038 (4)0.006 (3)0.012 (3)0.003 (3)
C20.086 (7)0.075 (7)0.041 (5)0.012 (5)0.001 (5)0.004 (5)
C30.098 (8)0.069 (6)0.038 (5)0.014 (6)0.015 (5)0.016 (5)
C40.048 (5)0.062 (5)0.064 (6)0.023 (4)0.010 (4)0.011 (4)
C50.058 (5)0.051 (5)0.053 (5)0.026 (4)0.012 (4)0.008 (4)
C60.083 (7)0.092 (7)0.061 (6)0.053 (6)0.013 (5)0.014 (5)
C70.116 (9)0.085 (8)0.073 (7)0.064 (7)0.033 (7)0.036 (6)
C80.129 (11)0.058 (6)0.093 (9)0.038 (7)0.046 (8)0.033 (6)
C90.061 (6)0.070 (6)0.079 (7)0.012 (5)0.019 (5)0.013 (5)
C100.066 (6)0.054 (5)0.046 (5)0.022 (4)0.019 (4)0.012 (4)
C110.039 (5)0.077 (6)0.057 (6)0.005 (4)0.011 (4)0.013 (5)
C120.046 (5)0.076 (6)0.060 (6)0.021 (4)0.019 (4)0.006 (5)
C130.036 (4)0.061 (5)0.068 (6)0.021 (4)0.000 (4)0.012 (4)
C140.059 (6)0.064 (5)0.063 (6)0.028 (5)0.000 (4)0.006 (5)
C150.070 (7)0.083 (7)0.088 (8)0.035 (6)0.015 (5)0.037 (6)
C160.071 (6)0.055 (5)0.094 (8)0.033 (5)0.027 (5)0.029 (5)
C170.040 (4)0.040 (4)0.056 (5)0.008 (3)0.010 (4)0.001 (4)
C180.060 (6)0.044 (5)0.093 (7)0.020 (4)0.023 (5)0.022 (5)
C190.068 (6)0.066 (6)0.074 (7)0.009 (5)0.026 (5)0.030 (5)
C200.059 (6)0.079 (6)0.068 (6)0.027 (5)0.026 (5)0.013 (5)
C210.057 (5)0.059 (5)0.049 (5)0.021 (4)0.015 (4)0.004 (4)
C220.036 (4)0.040 (4)0.046 (5)0.011 (3)0.008 (3)0.003 (3)
C230.041 (4)0.049 (4)0.043 (5)0.017 (4)0.005 (3)0.004 (4)
C240.044 (4)0.032 (4)0.037 (4)0.019 (3)0.009 (3)0.003 (3)
C250.060 (5)0.043 (4)0.039 (5)0.020 (4)0.003 (4)0.008 (4)
C260.062 (5)0.049 (4)0.033 (4)0.023 (4)0.015 (4)0.003 (3)
C270.053 (5)0.048 (5)0.082 (7)0.015 (4)0.009 (4)0.019 (5)
C280.051 (5)0.053 (5)0.044 (5)0.017 (4)0.007 (4)0.007 (4)
C290.075 (7)0.070 (6)0.090 (8)0.028 (5)0.024 (6)0.017 (5)
C300.064 (7)0.104 (9)0.069 (7)0.015 (6)0.017 (5)0.001 (6)
C310.084 (8)0.054 (6)0.083 (8)0.005 (5)0.004 (6)0.013 (5)
C320.095 (9)0.049 (6)0.118 (10)0.029 (6)0.002 (7)0.000 (6)
C330.064 (6)0.059 (6)0.074 (6)0.032 (5)0.001 (5)0.010 (5)
C340.043 (4)0.040 (4)0.057 (5)0.012 (3)0.006 (4)0.003 (4)
C350.046 (5)0.038 (4)0.051 (5)0.015 (4)0.005 (4)0.002 (3)
C360.056 (6)0.058 (6)0.083 (7)0.014 (4)0.002 (5)0.014 (5)
C370.094 (8)0.077 (7)0.115 (10)0.040 (7)0.005 (7)0.031 (7)
C380.130 (11)0.056 (6)0.107 (10)0.029 (7)0.004 (8)0.035 (6)
C390.086 (8)0.052 (6)0.132 (11)0.007 (6)0.014 (7)0.029 (6)
C400.058 (6)0.058 (6)0.093 (8)0.009 (5)0.004 (5)0.006 (5)
P10.0519 (14)0.0564 (14)0.0766 (17)0.0233 (11)0.0049 (12)0.0007 (12)
P20.0669 (16)0.0722 (15)0.0567 (15)0.0395 (13)0.0209 (12)0.0078 (12)
F10.132 (6)0.217 (7)0.180 (7)0.060 (5)0.048 (5)0.057 (6)
F20.159 (6)0.092 (5)0.173 (7)0.002 (4)0.007 (5)0.019 (5)
F30.223 (7)0.186 (7)0.139 (6)0.120 (6)0.057 (5)0.011 (5)
F40.116 (5)0.207 (7)0.119 (5)0.067 (5)0.017 (4)0.040 (5)
F50.145 (6)0.098 (5)0.133 (6)0.011 (4)0.007 (5)0.010 (4)
F60.228 (8)0.193 (7)0.227 (8)0.130 (6)0.108 (6)0.016 (6)
F70.160 (5)0.104 (4)0.073 (4)0.057 (4)0.045 (4)0.006 (3)
F80.148 (5)0.077 (4)0.092 (4)0.051 (3)0.037 (4)0.005 (3)
F90.096 (5)0.192 (6)0.129 (6)0.074 (5)0.018 (4)0.018 (5)
F100.114 (4)0.095 (4)0.062 (3)0.040 (3)0.036 (3)0.018 (3)
F110.132 (5)0.071 (3)0.097 (4)0.029 (3)0.032 (4)0.003 (3)
F120.084 (4)0.155 (5)0.145 (6)0.065 (4)0.019 (4)0.010 (5)
C410.080 (7)0.080 (7)0.088 (8)0.029 (6)0.019 (6)0.023 (6)
N50.062 (5)0.065 (5)0.063 (5)0.015 (4)0.015 (4)0.005 (4)
O50.073 (5)0.099 (5)0.108 (6)0.038 (4)0.002 (4)0.005 (5)
O60.087 (5)0.070 (5)0.136 (7)0.002 (4)0.025 (5)0.032 (5)
Geometric parameters (Å, º) top
Hg1—C242.068 (7)C19—C201.353 (12)
Hg1—C12.076 (7)C19—H190.9300
Hg1—O22.703 (5)C20—C211.361 (11)
Hg1—O32.934 (5)C20—H200.9300
O1—C101.379 (9)C21—C221.373 (10)
O1—C111.430 (9)C21—H210.9300
O2—C121.432 (9)C22—C231.497 (9)
O2—C131.435 (9)C23—H23A0.9700
O3—C141.414 (9)C23—H23B0.9700
O3—C151.429 (10)C25—C261.325 (10)
O4—C171.390 (8)C25—H250.9300
O4—C161.426 (9)C26—H260.9300
N1—C11.334 (9)C27—C281.502 (10)
N1—C21.361 (10)C27—H27A0.9700
N1—C41.449 (10)C27—H27B0.9700
N2—C11.329 (9)C28—C291.373 (11)
N2—C31.375 (10)C28—C331.378 (11)
N2—C271.463 (10)C29—C301.391 (13)
N3—C241.338 (8)C29—H290.9300
N3—C261.362 (9)C30—C311.364 (14)
N3—C231.473 (9)C30—H300.9300
N4—C241.331 (9)C31—C321.332 (14)
N4—C251.374 (9)C31—H310.9300
N4—C341.457 (8)C32—C331.369 (12)
C2—C31.342 (13)C32—H320.9300
C2—H20.9300C33—H330.9300
C3—H30.9300C34—C351.510 (10)
C4—C51.506 (10)C34—H34A0.9700
C4—H4A0.9700C34—H34B0.9700
C4—H4B0.9700C35—C361.378 (11)
C5—C101.386 (12)C35—C401.380 (11)
C5—C61.386 (12)C36—C371.369 (12)
C6—C71.384 (13)C36—H360.9300
C6—H60.9300C37—C381.387 (14)
C7—C81.361 (15)C37—H370.9300
C7—H70.9300C38—C391.348 (15)
C8—C91.362 (14)C38—H380.9300
C8—H80.9300C39—C401.381 (13)
C9—C101.401 (11)C39—H390.9300
C9—H90.9300C40—H400.9300
C11—C121.471 (11)P1—F61.511 (8)
C11—H11A0.9700P1—F31.520 (8)
C11—H11B0.9700P1—F21.523 (7)
C12—H12A0.9700P1—F41.533 (7)
C12—H12B0.9700P1—F11.540 (8)
C13—C141.469 (11)P1—F51.569 (7)
C13—H13A0.9700P2—F91.553 (7)
C13—H13B0.9700P2—F101.565 (5)
C14—H14A0.9700P2—F81.575 (6)
C14—H14B0.9700P2—F111.576 (6)
C15—C161.465 (12)P2—F121.576 (7)
C15—H15A0.9700P2—F71.579 (6)
C15—H15B0.9700C41—N51.462 (11)
C16—H16A0.9700C41—H41A0.9600
C16—H16B0.9700C41—H41B0.9600
C17—C181.370 (10)C41—H41C0.9600
C17—C221.383 (10)N5—O61.209 (9)
C18—C191.389 (11)N5—O51.223 (9)
C18—H180.9300
C24—Hg1—C1168.3 (3)C21—C22—C17118.2 (7)
O2—Hg1—O361.5 (2)C21—C22—C23121.2 (7)
C1—Hg1—O289.5 (2)C17—C22—C23120.5 (6)
C24—Hg1—O2100.8 (2)N3—C23—C22113.1 (6)
C1—Hg1—O3104.6 (2)N3—C23—H23A109.0
C24—Hg1—O385.3 (2)C22—C23—H23A109.0
C10—O1—C11118.8 (6)N3—C23—H23B109.0
C12—O2—C13109.8 (6)C22—C23—H23B109.0
C14—O3—C15108.9 (6)H23A—C23—H23B107.8
C17—O4—C16120.3 (6)N4—C24—N3106.5 (6)
C1—N1—C2110.2 (7)N4—C24—Hg1129.8 (5)
C1—N1—C4125.7 (7)N3—C24—Hg1123.6 (5)
C2—N1—C4124.0 (8)C26—C25—N4106.6 (7)
C1—N2—C3109.3 (7)C26—C25—H25126.7
C1—N2—C27126.5 (7)N4—C25—H25126.7
C3—N2—C27124.2 (7)C25—C26—N3108.0 (6)
C24—N3—C26109.1 (6)C25—C26—H26126.0
C24—N3—C23125.8 (6)N3—C26—H26126.0
C26—N3—C23124.9 (6)N2—C27—C28112.9 (7)
C24—N4—C25109.6 (6)N2—C27—H27A109.0
C24—N4—C34125.9 (6)C28—C27—H27A109.0
C25—N4—C34123.4 (6)N2—C27—H27B109.0
N2—C1—N1106.7 (7)C28—C27—H27B109.0
N2—C1—Hg1130.9 (6)H27A—C27—H27B107.8
N1—C1—Hg1122.4 (5)C29—C28—C33117.5 (8)
C3—C2—N1106.6 (8)C29—C28—C27121.8 (7)
C3—C2—H2126.7C33—C28—C27120.5 (7)
N1—C2—H2126.7C28—C29—C30120.9 (9)
C2—C3—N2107.2 (8)C28—C29—H29119.5
C2—C3—H3126.4C30—C29—H29119.5
N2—C3—H3126.4C31—C30—C29119.8 (10)
N1—C4—C5115.2 (6)C31—C30—H30120.1
N1—C4—H4A108.5C29—C30—H30120.1
C5—C4—H4A108.5C32—C31—C30119.3 (9)
N1—C4—H4B108.5C32—C31—H31120.4
C5—C4—H4B108.5C30—C31—H31120.4
H4A—C4—H4B107.5C31—C32—C33122.0 (9)
C10—C5—C6117.6 (8)C31—C32—H32119.0
C10—C5—C4121.4 (7)C33—C32—H32119.0
C6—C5—C4120.7 (8)C32—C33—C28120.5 (9)
C7—C6—C5122.3 (10)C32—C33—H33119.7
C7—C6—H6118.9C28—C33—H33119.7
C5—C6—H6118.9N4—C34—C35112.8 (6)
C8—C7—C6118.1 (9)N4—C34—H34A109.0
C8—C7—H7120.9C35—C34—H34A109.0
C6—C7—H7120.9N4—C34—H34B109.0
C7—C8—C9122.4 (10)C35—C34—H34B109.0
C7—C8—H8118.8H34A—C34—H34B107.8
C9—C8—H8118.8C36—C35—C40117.6 (8)
C8—C9—C10118.8 (10)C36—C35—C34123.5 (7)
C8—C9—H9120.6C40—C35—C34118.9 (7)
C10—C9—H9120.6C37—C36—C35122.1 (8)
O1—C10—C5116.0 (7)C37—C36—H36119.0
O1—C10—C9123.3 (8)C35—C36—H36119.0
C5—C10—C9120.7 (8)C36—C37—C38118.6 (10)
O1—C11—C12110.7 (7)C36—C37—H37120.7
O1—C11—H11A109.5C38—C37—H37120.7
C12—C11—H11A109.5C39—C38—C37120.6 (10)
O1—C11—H11B109.5C39—C38—H38119.7
C12—C11—H11B109.5C37—C38—H38119.7
H11A—C11—H11B108.1C38—C39—C40120.0 (10)
O2—C12—C11110.0 (7)C38—C39—H39120.0
O2—C12—H12A109.7C40—C39—H39120.0
C11—C12—H12A109.7C35—C40—C39121.0 (9)
O2—C12—H12B109.7C35—C40—H40119.5
C11—C12—H12B109.7C39—C40—H40119.5
H12A—C12—H12B108.2F6—P1—F3177.9 (6)
O2—C13—C14110.0 (6)F6—P1—F288.3 (6)
O2—C13—H13A109.7F3—P1—F293.8 (5)
C14—C13—H13A109.7F6—P1—F489.5 (6)
O2—C13—H13B109.7F3—P1—F490.4 (5)
C14—C13—H13B109.7F2—P1—F489.6 (5)
H13A—C13—H13B108.2F6—P1—F189.9 (6)
O3—C14—C13110.6 (7)F3—P1—F190.1 (6)
O3—C14—H14A109.5F2—P1—F194.3 (5)
C13—C14—H14A109.5F4—P1—F1176.1 (5)
O3—C14—H14B109.5F6—P1—F589.8 (5)
C13—C14—H14B109.5F3—P1—F588.2 (5)
H14A—C14—H14B108.1F2—P1—F5178.0 (6)
O3—C15—C16112.5 (8)F4—P1—F590.3 (5)
O3—C15—H15A109.1F1—P1—F585.8 (5)
C16—C15—H15A109.1F9—P2—F1092.1 (4)
O3—C15—H15B109.1F9—P2—F889.6 (4)
C16—C15—H15B109.1F10—P2—F889.1 (3)
H15A—C15—H15B107.8F9—P2—F1191.5 (4)
O4—C16—C15110.4 (7)F10—P2—F1191.4 (3)
O4—C16—H16A109.6F8—P2—F11178.7 (4)
C15—C16—H16A109.6F9—P2—F12177.0 (4)
O4—C16—H16B109.6F10—P2—F1289.6 (4)
C15—C16—H16B109.6F8—P2—F1288.0 (4)
H16A—C16—H16B108.1F11—P2—F1290.8 (4)
C18—C17—C22121.2 (7)F9—P2—F791.0 (4)
C18—C17—O4124.3 (7)F10—P2—F7176.1 (4)
C22—C17—O4114.5 (6)F8—P2—F788.6 (3)
C17—C18—C19117.8 (8)F11—P2—F790.7 (3)
C17—C18—H18121.1F12—P2—F787.1 (4)
C19—C18—H18121.1N5—C41—H41A109.5
C20—C19—C18122.2 (8)N5—C41—H41B109.5
C20—C19—H19118.9H41A—C41—H41B109.5
C18—C19—H19118.9N5—C41—H41C109.5
C19—C20—C21118.5 (8)H41A—C41—H41C109.5
C19—C20—H20120.7H41B—C41—H41C109.5
C21—C20—H20120.7O6—N5—O5123.2 (9)
C20—C21—C22122.0 (8)O6—N5—C41118.1 (9)
C20—C21—H21119.0O5—N5—C41118.7 (8)
C22—C21—H21119.0
C3—N2—C1—N10.3 (8)C20—C21—C22—C23178.8 (8)
C27—N2—C1—N1179.3 (6)C18—C17—C22—C212.9 (12)
C3—N2—C1—Hg1179.8 (6)O4—C17—C22—C21179.5 (7)
C27—N2—C1—Hg10.7 (11)C18—C17—C22—C23177.7 (8)
C2—N1—C1—N20.2 (8)O4—C17—C22—C230.2 (10)
C4—N1—C1—N2178.3 (6)C24—N3—C23—C22125.7 (7)
C2—N1—C1—Hg1179.8 (5)C26—N3—C23—C2260.0 (9)
C4—N1—C1—Hg11.8 (10)C21—C22—C23—N3109.7 (8)
C24—Hg1—C1—N2140.2 (12)C17—C22—C23—N369.6 (9)
C24—Hg1—C1—N139.9 (16)C25—N4—C24—N31.6 (7)
C1—N1—C2—C30.1 (10)C34—N4—C24—N3166.9 (6)
C4—N1—C2—C3178.2 (7)C25—N4—C24—Hg1177.5 (5)
N1—C2—C3—N20.1 (10)C34—N4—C24—Hg114.0 (10)
C1—N2—C3—C20.2 (10)C26—N3—C24—N41.5 (7)
C27—N2—C3—C2179.4 (7)C23—N3—C24—N4173.5 (6)
C1—N1—C4—C5108.7 (9)C26—N3—C24—Hg1177.7 (5)
C2—N1—C4—C573.5 (10)C23—N3—C24—Hg17.3 (9)
N1—C4—C5—C1063.8 (11)C1—Hg1—C24—N4131.3 (12)
N1—C4—C5—C6122.2 (9)C1—Hg1—C24—N349.7 (15)
C10—C5—C6—C71.6 (14)C24—N4—C25—C261.1 (8)
C4—C5—C6—C7172.6 (8)C34—N4—C25—C26167.8 (6)
C5—C6—C7—C80.7 (15)N4—C25—C26—N30.1 (8)
C6—C7—C8—C90.4 (17)C24—N3—C26—C250.9 (8)
C7—C8—C9—C101.0 (16)C23—N3—C26—C25174.2 (6)
C11—O1—C10—C5158.7 (7)C1—N2—C27—C28105.1 (8)
C11—O1—C10—C920.7 (12)C3—N2—C27—C2875.4 (10)
C6—C5—C10—O1177.3 (7)N2—C27—C28—C2952.6 (11)
C4—C5—C10—O18.5 (11)N2—C27—C28—C33132.5 (8)
C6—C5—C10—C92.1 (13)C33—C28—C29—C301.9 (14)
C4—C5—C10—C9172.0 (8)C27—C28—C29—C30173.1 (9)
C8—C9—C10—O1177.5 (9)C28—C29—C30—C311.2 (16)
C8—C9—C10—C51.8 (14)C29—C30—C31—C320.7 (17)
C10—O1—C11—C12145.9 (7)C30—C31—C32—C330.9 (17)
C13—O2—C12—C11163.2 (7)C31—C32—C33—C281.7 (17)
O1—C11—C12—O264.3 (9)C29—C28—C33—C322.1 (14)
C12—O2—C13—C14177.9 (7)C27—C28—C33—C32173.0 (9)
C15—O3—C14—C13172.1 (7)C24—N4—C34—C3584.0 (8)
O2—C13—C14—O369.3 (8)C25—N4—C34—C3583.0 (9)
C14—O3—C15—C16176.6 (7)N4—C34—C35—C3613.5 (11)
C17—O4—C16—C15126.7 (8)N4—C34—C35—C40165.0 (7)
O3—C15—C16—O468.4 (10)C40—C35—C36—C372.3 (14)
C16—O4—C17—C1819.4 (12)C34—C35—C36—C37179.1 (9)
C16—O4—C17—C22163.1 (7)C35—C36—C37—C380.3 (17)
C22—C17—C18—C192.5 (13)C36—C37—C38—C391 (2)
O4—C17—C18—C19179.8 (8)C37—C38—C39—C401 (2)
C17—C18—C19—C200.9 (15)C36—C35—C40—C392.7 (14)
C18—C19—C20—C210.2 (15)C34—C35—C40—C39178.6 (9)
C19—C20—C21—C220.3 (14)C38—C39—C40—C351.1 (18)
C20—C21—C22—C171.8 (12)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C3—H3···F7i0.932.323.233 (11)166
C3—H3···F11i0.932.473.217 (10)137
C20—H20···O6ii0.932.553.400 (11)152
C23—H23A···F12ii0.972.523.444 (11)159
C29—H29···F12ii0.932.533.401 (12)156
C41—H41B···F1ii0.962.513.039 (13)114
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y, z.
 

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