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The title compound, [Co6Hg2(C5H5)6(C5H4Se)6](PF6)4·2CH3CN or [Hg2(CcSe)6][PF6]4·2CH3CN (Cc = C10H9Co), was obtained as bright-orange needle-shaped crystals. It is a salt containing a tetra­cationic dimercury species with six cobaltoceniumseleno­late ligands, four hexa­fluorido­phosphate counter-ions and two aceto­nitrile solvent mol­ecules. The cation (point group \overline{1}) has a bi­tetra­hedral {Hg2Se6} core with two bridging Se atoms and four terminal Se atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S241431462101083X/wm4154sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S241431462101083X/wm4154Isup2.hkl
Contains datablock I

CCDC reference: 2116450

Key indicators

  • Single-crystal X-ray study
  • T = 183 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in solvent or counterion
  • R factor = 0.017
  • wR factor = 0.042
  • Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Hg1 --Se2 . 28.4 s.u. PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Hg1 --Se2_a . 30.3 s.u.
Alert level C PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C4 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C24 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C25 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Co1 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Co2 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Co3 Check PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 Note PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 Note PLAT260_ALERT_2_C Large Average Ueq of Residue Including P2 0.110 Check
Alert level G PLAT042_ALERT_1_G Calc. and Reported Moiety Formula Strings Differ Please Check PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P2 --F9 . 5.5 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Hg1 --Se1 . 8.5 s.u. PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of P2 Check PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of P1 Check PLAT300_ALERT_4_G Atom Site Occupancy of F7 Constrained at 0.67 Check PLAT300_ALERT_4_G Atom Site Occupancy of F8 Constrained at 0.67 Check PLAT300_ALERT_4_G Atom Site Occupancy of F9 Constrained at 0.67 Check PLAT300_ALERT_4_G Atom Site Occupancy of F10 Constrained at 0.67 Check PLAT300_ALERT_4_G Atom Site Occupancy of F7A Constrained at 0.33 Check PLAT300_ALERT_4_G Atom Site Occupancy of F8A Constrained at 0.33 Check PLAT300_ALERT_4_G Atom Site Occupancy of F9A Constrained at 0.33 Check PLAT300_ALERT_4_G Atom Site Occupancy of F10A Constrained at 0.33 Check PLAT300_ALERT_4_G Atom Site Occupancy of N1A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C31A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C32A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32D Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32E Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32F Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of N1 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C31 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C32 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H32C Constrained at 0.5 Check PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 57% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 4 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5 ) 100% Note PLAT432_ALERT_2_G Short Inter X...Y Contact C1 ..C23 3.06 Ang. x,-1+y,z = 1_545 Check PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 Note C2 H3 N PLAT794_ALERT_5_G Tentative Bond Valency for Co1 (III) . 3.44 Info PLAT794_ALERT_5_G Tentative Bond Valency for Co2 (III) . 3.40 Info PLAT794_ALERT_5_G Tentative Bond Valency for Co3 (III) . 3.46 Info PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 4 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 3 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 37 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 27 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis(µ-cobaltoceniumselenolate-1:2κ2Se:Se)bis[bis(cobaltoceniumselenolate-κSe)mercury(II)] tetrakis(hexafluoridophosphate) acetonitrile disolvate top
Crystal data top
[Co6Hg2(C5H5)6(C5H4Se)6](PF6)4·2C2H3NZ = 1
Mr = 2665.54F(000) = 1260
Triclinic, P1Dx = 2.306 Mg m3
a = 10.2933 (8) ÅMo Kα radiation, λ = 0.71073 Å
b = 14.3271 (12) ÅCell parameters from 9672 reflections
c = 15.1087 (12) Åθ = 2.3–26.4°
α = 109.744 (3)°µ = 8.28 mm1
β = 109.764 (2)°T = 183 K
γ = 95.306 (3)°Prism, orange
V = 1919.1 (3) Å30.18 × 0.09 × 0.04 mm
Data collection top
Bruker D8 QUEST PHOTON 100
diffractometer
7546 independent reflections
Radiation source: Incoatec Microfocus7005 reflections with I > 2σ(I)
Multi layered optics monochromatorRint = 0.038
Detector resolution: 10.4 pixels mm-1θmax = 26.0°, θmin = 2.2°
φ and ω scansh = 1212
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 1717
Tmin = 0.574, Tmax = 0.837l = 1818
69321 measured reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.017 w = 1/[σ2(Fo2) + (0.0197P)2 + 1.8079P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.042(Δ/σ)max = 0.003
S = 1.04Δρmax = 0.77 e Å3
7546 reflectionsΔρmin = 0.80 e Å3
553 parametersExtinction correction: SHELXL2014/7 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00230 (10)
Primary atom site location: structure-invariant direct methods
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. C-bound hydrogen atoms were placed in calculated positions and constrained to ride on their parent atoms with Uiso(H) = 1.2Ueq(C) and a C—H distance of 0.95 Å for aromatic H atoms. Positinal disorder of same flourine atoms at P2 in ratio 2:1 for F7-F10 : F7a-F10a and for solvent acetonitrile C32-C31-N1 : C32a-C31a-N1a in ratio 1:1, respectively.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Hg10.31028 (2)0.47867 (2)0.51180 (2)0.02781 (4)
Se10.32480 (3)0.45328 (2)0.67355 (2)0.02603 (6)
Se20.40933 (3)0.35008 (2)0.39551 (2)0.02572 (6)
Se30.13272 (3)0.56435 (2)0.42414 (2)0.02556 (6)
Co10.51168 (3)0.26149 (2)0.69145 (3)0.02302 (8)
Co20.21259 (4)0.23319 (2)0.12527 (3)0.02438 (8)
Co30.18455 (3)0.79863 (2)0.63293 (3)0.02143 (7)
C10.4091 (3)0.1559 (2)0.7209 (3)0.0462 (8)
H10.40180.16600.78430.055*
C20.5175 (3)0.1204 (2)0.6918 (3)0.0416 (7)
H20.59540.10180.73200.050*
C30.4906 (4)0.1174 (2)0.5936 (3)0.0482 (8)
H30.54710.09670.55540.058*
C40.3634 (4)0.1508 (2)0.5614 (3)0.0580 (11)
H40.31970.15660.49770.070*
C50.3142 (3)0.1739 (2)0.6405 (3)0.0519 (10)
H50.23080.19760.63950.062*
C60.5531 (3)0.3958 (2)0.8092 (2)0.0312 (6)
H60.51360.40810.85940.037*
C70.6793 (3)0.3613 (2)0.8153 (2)0.0337 (6)
H70.73940.34730.87030.040*
C80.6998 (3)0.3516 (2)0.7255 (2)0.0312 (6)
H80.77630.32970.70930.037*
C90.5863 (3)0.38023 (19)0.6631 (2)0.0267 (5)
H90.57370.38010.59780.032*
C100.4948 (3)0.40899 (17)0.71494 (19)0.0233 (5)
C110.1956 (3)0.0996 (2)0.1453 (2)0.0393 (7)
H110.23630.09150.20800.047*
C120.2595 (3)0.0951 (2)0.0760 (2)0.0402 (7)
H120.35110.08310.08350.048*
C130.1648 (4)0.1113 (2)0.0067 (2)0.0411 (7)
H130.18160.11260.06440.049*
C140.0411 (3)0.1252 (2)0.0110 (2)0.0438 (8)
H140.04070.13710.03280.053*
C150.0598 (3)0.1183 (2)0.1054 (3)0.0437 (8)
H150.00690.12500.13650.052*
C160.3985 (3)0.34072 (19)0.1954 (2)0.0338 (6)
H160.49040.32770.20720.041*
C170.3071 (4)0.3502 (2)0.1062 (2)0.0482 (9)
H170.32760.34540.04830.058*
C180.1804 (4)0.3679 (2)0.1184 (2)0.0474 (9)
H180.10100.37750.07020.057*
C190.1920 (3)0.36898 (19)0.2153 (2)0.0323 (6)
H190.12110.37800.24250.039*
C200.3288 (3)0.35406 (17)0.26440 (19)0.0241 (5)
C210.3979 (3)0.8491 (2)0.6884 (3)0.0446 (8)
H210.46630.81120.70610.053*
C220.3452 (3)0.9115 (2)0.7541 (2)0.0368 (7)
H220.37130.92370.82430.044*
C230.2474 (3)0.9533 (2)0.6989 (3)0.0456 (8)
H230.19530.99880.72490.055*
C240.2399 (4)0.9162 (3)0.5986 (3)0.0642 (12)
H240.18180.93180.54420.077*
C250.3341 (4)0.8515 (3)0.5931 (3)0.0603 (12)
H250.35090.81560.53390.072*
C260.1367 (3)0.65878 (18)0.6361 (2)0.0279 (6)
H260.20270.62550.66690.033*
C270.0690 (3)0.7278 (2)0.6860 (2)0.0373 (7)
H270.08050.74760.75540.045*
C280.0186 (3)0.7617 (2)0.6146 (3)0.0439 (8)
H280.07670.80810.62750.053*
C290.0046 (3)0.7144 (2)0.5202 (2)0.0350 (6)
H290.05000.72520.45940.042*
C300.0896 (3)0.64768 (18)0.5321 (2)0.0242 (5)
P10.94494 (10)0.11818 (8)0.70615 (7)0.0506 (2)
F10.9016 (3)0.1795 (2)0.79546 (19)0.0935 (9)
F20.9873 (3)0.0561 (2)0.61544 (18)0.0837 (8)
F30.7858 (3)0.0741 (3)0.6318 (2)0.1244 (14)
F41.1077 (3)0.1638 (2)0.7786 (2)0.0832 (7)
F50.9538 (3)0.0274 (2)0.7437 (2)0.0931 (9)
F60.9436 (4)0.2112 (3)0.6708 (3)0.1183 (12)
P20.65318 (11)0.20499 (8)1.02043 (7)0.0507 (2)
F110.5820 (5)0.2828 (3)0.9804 (3)0.1310 (14)
F120.7338 (3)0.13036 (18)1.06292 (17)0.0688 (6)
N10.6305 (9)0.5411 (7)1.0496 (6)0.077 (2)0.5
C310.7429 (13)0.5419 (11)1.0966 (8)0.058 (3)0.5
C320.8832 (15)0.5370 (17)1.1525 (14)0.077 (4)0.5
H32A0.87950.47391.16440.115*0.5
H32B0.92480.59571.21830.115*0.5
H32C0.94150.53811.11310.115*0.5
N1A0.9757 (6)0.5167 (5)1.0373 (5)0.0523 (14)0.5
C31A0.9058 (7)0.5274 (6)1.0817 (5)0.0459 (15)0.5
C32A0.8167 (17)0.5410 (13)1.1386 (14)0.087 (6)0.5
H32D0.72070.49901.09380.130*0.5
H32E0.81320.61291.16480.130*0.5
H32F0.85560.52041.19610.130*0.5
F70.6905 (9)0.1622 (8)0.9240 (5)0.118 (3)0.67
F80.6295 (11)0.2495 (9)1.1213 (8)0.082 (3)0.67
F90.5086 (7)0.1332 (5)0.9654 (5)0.0956 (18)0.67
F100.8129 (6)0.2804 (5)1.0832 (6)0.105 (2)0.67
F7A0.7705 (17)0.2628 (12)1.0115 (16)0.121 (5)0.33
F8A0.5165 (16)0.1357 (19)1.0199 (17)0.168 (9)0.33
F9A0.609 (2)0.1161 (9)0.9079 (10)0.121 (7)0.33
F10A0.668 (3)0.281 (2)1.1255 (19)0.154 (13)0.33
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.03160 (6)0.02915 (6)0.02704 (6)0.01267 (4)0.01398 (4)0.01231 (4)
Se10.02882 (13)0.02585 (13)0.02935 (14)0.00876 (10)0.01531 (11)0.01336 (11)
Se20.02821 (13)0.02356 (13)0.02013 (13)0.00917 (10)0.00767 (10)0.00348 (10)
Se30.02908 (13)0.02367 (12)0.02107 (13)0.00690 (10)0.00785 (10)0.00730 (10)
Co10.02233 (16)0.01826 (16)0.02694 (18)0.00221 (12)0.00697 (14)0.01050 (14)
Co20.02932 (18)0.01654 (16)0.01857 (17)0.00271 (13)0.00503 (14)0.00182 (13)
Co30.02007 (16)0.01581 (15)0.02571 (18)0.00371 (12)0.00727 (14)0.00689 (13)
C10.0466 (18)0.0297 (15)0.071 (2)0.0005 (13)0.0282 (17)0.0274 (16)
C20.0366 (16)0.0237 (14)0.064 (2)0.0061 (12)0.0136 (15)0.0233 (14)
C30.057 (2)0.0213 (14)0.054 (2)0.0030 (13)0.0219 (17)0.0022 (14)
C40.059 (2)0.0277 (16)0.047 (2)0.0104 (15)0.0151 (18)0.0080 (15)
C50.0243 (15)0.0290 (16)0.090 (3)0.0009 (12)0.0104 (17)0.0234 (17)
C60.0413 (15)0.0252 (13)0.0229 (13)0.0037 (11)0.0104 (12)0.0079 (11)
C70.0294 (14)0.0290 (14)0.0305 (15)0.0014 (11)0.0020 (12)0.0132 (12)
C80.0223 (13)0.0301 (14)0.0419 (16)0.0020 (10)0.0085 (12)0.0202 (13)
C90.0259 (13)0.0285 (13)0.0318 (14)0.0039 (10)0.0129 (11)0.0180 (11)
C100.0254 (12)0.0158 (11)0.0250 (13)0.0003 (9)0.0073 (10)0.0072 (10)
C110.0577 (19)0.0170 (13)0.0280 (15)0.0002 (12)0.0064 (14)0.0039 (11)
C120.0337 (15)0.0198 (13)0.0475 (19)0.0063 (11)0.0087 (14)0.0024 (12)
C130.0564 (19)0.0258 (14)0.0254 (15)0.0006 (13)0.0142 (14)0.0041 (12)
C140.0368 (16)0.0258 (14)0.0384 (18)0.0021 (12)0.0049 (14)0.0017 (13)
C150.0432 (17)0.0223 (14)0.052 (2)0.0044 (12)0.0247 (15)0.0040 (13)
C160.0404 (16)0.0215 (13)0.0314 (15)0.0066 (11)0.0171 (13)0.0015 (11)
C170.083 (3)0.0272 (15)0.0290 (16)0.0053 (15)0.0226 (17)0.0083 (13)
C180.075 (2)0.0218 (14)0.0302 (16)0.0126 (15)0.0033 (16)0.0100 (12)
C190.0404 (15)0.0177 (12)0.0280 (14)0.0108 (11)0.0058 (12)0.0030 (11)
C200.0290 (13)0.0130 (11)0.0209 (12)0.0007 (9)0.0072 (10)0.0001 (9)
C210.0231 (14)0.0267 (15)0.073 (2)0.0011 (11)0.0160 (15)0.0105 (15)
C220.0359 (15)0.0291 (14)0.0299 (15)0.0080 (12)0.0041 (12)0.0064 (12)
C230.0366 (16)0.0152 (13)0.072 (2)0.0037 (11)0.0158 (16)0.0076 (14)
C240.070 (2)0.042 (2)0.054 (2)0.0220 (18)0.0121 (19)0.0341 (18)
C250.079 (3)0.0366 (18)0.053 (2)0.0262 (18)0.045 (2)0.0056 (16)
C260.0362 (14)0.0185 (12)0.0326 (15)0.0019 (10)0.0189 (12)0.0101 (11)
C270.0395 (16)0.0289 (14)0.0458 (18)0.0005 (12)0.0294 (14)0.0069 (13)
C280.0216 (14)0.0340 (15)0.061 (2)0.0054 (11)0.0183 (14)0.0007 (15)
C290.0176 (12)0.0309 (14)0.0404 (17)0.0037 (10)0.0027 (12)0.0043 (12)
C300.0208 (12)0.0166 (11)0.0290 (14)0.0013 (9)0.0090 (10)0.0041 (10)
P10.0506 (5)0.0761 (6)0.0418 (5)0.0398 (5)0.0252 (4)0.0293 (5)
F10.101 (2)0.136 (2)0.0600 (15)0.0695 (18)0.0506 (15)0.0277 (16)
F20.0968 (18)0.132 (2)0.0508 (13)0.0788 (17)0.0438 (13)0.0416 (15)
F30.0510 (15)0.205 (4)0.076 (2)0.0419 (19)0.0156 (14)0.014 (2)
F40.0610 (15)0.108 (2)0.0796 (18)0.0221 (14)0.0262 (13)0.0368 (16)
F50.134 (2)0.0842 (18)0.092 (2)0.0295 (17)0.0632 (19)0.0511 (16)
F60.192 (4)0.111 (2)0.102 (2)0.091 (3)0.067 (2)0.075 (2)
P20.0680 (6)0.0642 (6)0.0458 (5)0.0353 (5)0.0347 (5)0.0346 (5)
F110.204 (4)0.137 (3)0.114 (3)0.113 (3)0.071 (3)0.095 (2)
F120.0914 (17)0.0751 (15)0.0558 (13)0.0503 (13)0.0336 (13)0.0318 (12)
N10.095 (6)0.114 (6)0.053 (4)0.060 (5)0.044 (4)0.046 (4)
C310.075 (8)0.086 (6)0.041 (6)0.045 (6)0.037 (5)0.036 (5)
C320.066 (9)0.117 (9)0.063 (7)0.042 (9)0.035 (8)0.040 (6)
N1A0.046 (3)0.070 (4)0.050 (4)0.020 (3)0.020 (3)0.031 (3)
C31A0.051 (4)0.053 (4)0.035 (4)0.012 (3)0.017 (3)0.019 (3)
C32A0.103 (18)0.103 (9)0.089 (16)0.036 (15)0.077 (16)0.036 (11)
F70.150 (7)0.212 (10)0.061 (4)0.111 (6)0.079 (5)0.079 (6)
F80.104 (4)0.122 (7)0.058 (4)0.084 (4)0.056 (4)0.039 (5)
F90.069 (3)0.107 (4)0.076 (4)0.009 (3)0.009 (3)0.022 (3)
F100.081 (3)0.114 (4)0.122 (5)0.002 (3)0.019 (4)0.077 (4)
F7A0.134 (12)0.122 (11)0.199 (17)0.046 (9)0.120 (13)0.114 (14)
F8A0.070 (8)0.29 (2)0.22 (2)0.032 (10)0.076 (13)0.17 (2)
F9A0.211 (19)0.061 (6)0.050 (6)0.051 (8)0.008 (10)0.012 (5)
F10A0.25 (3)0.133 (17)0.041 (8)0.141 (19)0.021 (12)0.007 (8)
Geometric parameters (Å, º) top
Hg1—Se32.5451 (3)C12—H120.9500
Hg1—Se12.5476 (3)C13—C141.404 (5)
Hg1—Se22.6254 (3)C13—H130.9500
Hg1—Se2i3.1537 (4)C14—C151.413 (5)
Se1—C101.894 (3)C14—H140.9500
Se2—C201.895 (3)C15—H150.9500
Se2—Hg1i3.1537 (4)C16—C171.417 (5)
Se3—C301.886 (3)C16—C201.427 (4)
Co1—C62.018 (3)C16—H160.9500
Co1—C12.019 (3)C17—C181.411 (5)
Co1—C72.019 (3)C17—H170.9500
Co1—C82.024 (3)C18—C191.423 (4)
Co1—C52.029 (3)C18—H180.9500
Co1—C22.030 (3)C19—C201.426 (4)
Co1—C42.030 (3)C19—H190.9500
Co1—C32.033 (3)C21—C251.380 (5)
Co1—C92.035 (2)C21—C221.390 (4)
Co1—C102.056 (2)C21—H210.9500
Co2—C172.013 (3)C22—C231.395 (4)
Co2—C182.019 (3)C22—H220.9500
Co2—C132.023 (3)C23—C241.398 (6)
Co2—C142.030 (3)C23—H230.9500
Co2—C122.031 (3)C24—C251.405 (6)
Co2—C162.034 (3)C24—H240.9500
Co2—C152.035 (3)C25—H250.9500
Co2—C112.037 (3)C26—C271.418 (4)
Co2—C192.041 (3)C26—C301.425 (4)
Co2—C202.075 (2)C26—H260.9500
Co3—C252.006 (3)C27—C281.411 (5)
Co3—C282.008 (3)C27—H270.9500
Co3—C242.010 (3)C28—C291.422 (4)
Co3—C272.015 (3)C28—H280.9500
Co3—C292.021 (3)C29—C301.435 (4)
Co3—C212.025 (3)C29—H290.9500
Co3—C232.032 (3)P1—F31.559 (3)
Co3—C262.039 (2)P1—F11.571 (2)
Co3—C222.039 (3)P1—F41.583 (3)
Co3—C302.081 (2)P1—F51.584 (3)
C1—C51.397 (5)P1—F21.585 (2)
C1—C21.408 (5)P1—F61.595 (3)
C1—H10.9500P2—F7A1.471 (11)
C2—C31.399 (5)P2—F91.505 (6)
C2—H20.9500P2—F10A1.54 (2)
C3—C41.423 (5)P2—F81.553 (8)
C3—H30.9500P2—F111.566 (3)
C4—C51.402 (6)P2—F71.570 (5)
C4—H40.9500P2—F121.585 (2)
C5—H50.9500P2—F9A1.621 (12)
C6—C71.418 (4)P2—F8A1.642 (14)
C6—C101.432 (4)P2—F101.642 (6)
C6—H60.9500N1—C311.131 (12)
C7—C81.406 (4)C31—C321.427 (16)
C7—H70.9500C32—H32A0.9800
C8—C91.425 (4)C32—H32B0.9800
C8—H80.9500C32—H32C0.9800
C9—C101.422 (4)N1A—C31A1.126 (9)
C9—H90.9500N1A—N1Aii1.345 (12)
C11—C121.400 (5)C31A—C32A1.440 (15)
C11—C151.413 (5)C32A—H32D0.9800
C11—H110.9500C32A—H32E0.9800
C12—C131.407 (5)C32A—H32F0.9800
Se3—Hg1—Se1124.083 (9)Co1—C8—H8126.4
Se3—Hg1—Se2116.198 (10)C10—C9—C8108.5 (2)
Se1—Hg1—Se2115.319 (10)C10—C9—Co170.43 (14)
Se3—Hg1—Se2i99.723 (10)C8—C9—Co169.04 (14)
Se1—Hg1—Se2i99.201 (9)C10—C9—H9125.8
Se2—Hg1—Se2i91.509 (10)C8—C9—H9125.8
C10—Se1—Hg1104.54 (8)Co1—C9—H9126.4
C20—Se2—Hg1106.04 (7)C9—C10—C6106.6 (2)
C20—Se2—Hg1i98.79 (7)C9—C10—Se1129.78 (19)
Hg1—Se2—Hg1i88.491 (10)C6—C10—Se1123.6 (2)
C30—Se3—Hg1102.46 (8)C9—C10—Co168.88 (14)
C6—Co1—C1106.10 (13)C6—C10—Co168.01 (14)
C6—Co1—C741.12 (12)Se1—C10—Co1126.55 (12)
C1—Co1—C7113.44 (14)C12—C11—C15107.9 (3)
C6—Co1—C868.77 (12)C12—C11—Co269.63 (17)
C1—Co1—C8146.55 (13)C15—C11—Co269.62 (17)
C7—Co1—C840.69 (12)C12—C11—H11126.0
C6—Co1—C5113.78 (14)C15—C11—H11126.0
C1—Co1—C540.39 (14)Co2—C11—H11126.3
C7—Co1—C5145.45 (15)C11—C12—C13108.3 (3)
C8—Co1—C5172.73 (14)C11—C12—Co270.10 (16)
C6—Co1—C2129.59 (13)C13—C12—Co269.38 (16)
C1—Co1—C240.71 (13)C11—C12—H12125.8
C7—Co1—C2107.44 (12)C13—C12—H12125.8
C8—Co1—C2115.98 (12)Co2—C12—H12126.3
C5—Co1—C268.15 (12)C14—C13—C12108.0 (3)
C6—Co1—C4146.87 (15)C14—C13—Co269.98 (16)
C1—Co1—C468.11 (16)C12—C13—Co270.02 (16)
C7—Co1—C4171.93 (15)C14—C13—H13126.0
C8—Co1—C4134.13 (16)C12—C13—H13126.0
C5—Co1—C440.42 (16)Co2—C13—H13125.6
C2—Co1—C468.22 (14)C13—C14—C15108.0 (3)
C6—Co1—C3169.18 (13)C13—C14—Co269.47 (16)
C1—Co1—C368.23 (15)C15—C14—Co269.88 (16)
C7—Co1—C3131.41 (13)C13—C14—H14126.0
C8—Co1—C3110.49 (13)C15—C14—H14126.0
C5—Co1—C368.37 (14)Co2—C14—H14126.2
C2—Co1—C340.27 (14)C14—C15—C11107.7 (3)
C4—Co1—C340.99 (15)C14—C15—Co269.44 (17)
C6—Co1—C968.73 (11)C11—C15—Co269.78 (16)
C1—Co1—C9169.81 (12)C14—C15—H15126.1
C7—Co1—C968.91 (11)C11—C15—H15126.1
C8—Co1—C941.10 (10)Co2—C15—H15126.2
C5—Co1—C9132.51 (13)C17—C16—C20108.3 (3)
C2—Co1—C9149.25 (12)C17—C16—Co268.69 (17)
C4—Co1—C9111.05 (14)C20—C16—Co271.22 (14)
C3—Co1—C9118.31 (13)C17—C16—H16125.9
C6—Co1—C1041.14 (10)C20—C16—H16125.9
C1—Co1—C10129.79 (12)Co2—C16—H16125.8
C7—Co1—C1069.29 (10)C18—C17—C16108.2 (3)
C8—Co1—C1068.99 (10)C18—C17—Co269.77 (18)
C5—Co1—C10108.10 (11)C16—C17—Co270.33 (16)
C2—Co1—C10168.83 (12)C18—C17—H17125.9
C4—Co1—C10116.29 (12)C16—C17—H17125.9
C3—Co1—C10149.47 (13)Co2—C17—H17125.6
C9—Co1—C1040.70 (10)C17—C18—C19108.2 (3)
C17—Co2—C1840.97 (15)C17—C18—Co269.26 (17)
C17—Co2—C13104.66 (13)C19—C18—Co270.27 (16)
C18—Co2—C13118.79 (13)C17—C18—H18125.9
C17—Co2—C14122.20 (14)C19—C18—H18125.9
C18—Co2—C14106.12 (13)Co2—C18—H18126.1
C13—Co2—C1440.55 (13)C18—C19—C20108.0 (3)
C17—Co2—C12119.40 (14)C18—C19—Co268.68 (16)
C18—Co2—C12154.38 (14)C20—C19—Co271.02 (14)
C13—Co2—C1240.60 (13)C18—C19—H19126.0
C14—Co2—C1268.12 (12)C20—C19—H19126.0
C17—Co2—C1640.98 (13)Co2—C19—H19125.9
C18—Co2—C1668.82 (14)C19—C20—C16107.3 (2)
C13—Co2—C16122.91 (12)C19—C20—Se2128.4 (2)
C14—Co2—C16159.32 (13)C16—C20—Se2124.3 (2)
C12—Co2—C16107.28 (12)C19—C20—Co268.43 (14)
C17—Co2—C15160.25 (15)C16—C20—Co268.17 (14)
C18—Co2—C15124.82 (15)Se2—C20—Co2128.02 (12)
C13—Co2—C1568.31 (13)C25—C21—C22108.4 (3)
C14—Co2—C1540.68 (14)C25—C21—Co369.25 (19)
C12—Co2—C1568.04 (12)C22—C21—Co370.55 (16)
C16—Co2—C15158.24 (14)C25—C21—H21125.8
C17—Co2—C11155.77 (15)C22—C21—H21125.8
C18—Co2—C11162.92 (15)Co3—C21—H21126.0
C13—Co2—C1168.18 (13)C21—C22—C23108.1 (3)
C14—Co2—C1168.27 (13)C21—C22—Co369.44 (17)
C12—Co2—C1140.27 (13)C23—C22—Co369.68 (16)
C16—Co2—C11122.15 (13)C21—C22—H22125.9
C15—Co2—C1140.60 (13)C23—C22—H22125.9
C17—Co2—C1969.01 (13)Co3—C22—H22126.5
C18—Co2—C1941.04 (12)C22—C23—C24107.8 (3)
C13—Co2—C19155.45 (12)C22—C23—Co370.25 (16)
C14—Co2—C19121.50 (12)C24—C23—Co368.93 (18)
C12—Co2—C19163.16 (12)C22—C23—H23126.1
C16—Co2—C1968.67 (12)C24—C23—H23126.1
C15—Co2—C19109.28 (12)Co3—C23—H23126.3
C11—Co2—C19126.94 (12)C23—C24—C25107.6 (3)
C17—Co2—C2068.61 (11)C23—C24—Co370.62 (18)
C18—Co2—C2068.51 (11)C25—C24—Co369.38 (18)
C13—Co2—C20161.03 (12)C23—C24—H24126.2
C14—Co2—C20158.00 (12)C25—C24—H24126.2
C12—Co2—C20125.96 (11)Co3—C24—H24125.4
C16—Co2—C2040.62 (10)C21—C25—C24108.1 (3)
C15—Co2—C20123.73 (12)C21—C25—Co370.72 (18)
C11—Co2—C20110.28 (11)C24—C25—Co369.7 (2)
C19—Co2—C2040.55 (10)C21—C25—H25125.9
C25—Co3—C28151.76 (18)C24—C25—H25125.9
C25—Co3—C2440.96 (17)Co3—C25—H25125.3
C28—Co3—C24117.02 (17)C27—C26—C30108.8 (3)
C25—Co3—C27166.20 (17)C27—C26—Co368.63 (15)
C28—Co3—C2741.05 (14)C30—C26—Co371.34 (14)
C24—Co3—C27151.55 (17)C27—C26—H26125.6
C25—Co3—C29117.88 (15)C30—C26—H26125.6
C28—Co3—C2941.32 (13)Co3—C26—H26126.0
C24—Co3—C29106.39 (14)C28—C27—C26108.1 (3)
C27—Co3—C2969.23 (13)C28—C27—Co369.21 (17)
C25—Co3—C2140.03 (16)C26—C27—Co370.43 (15)
C28—Co3—C21165.87 (15)C28—C27—H27125.9
C24—Co3—C2167.94 (15)C26—C27—H27125.9
C27—Co3—C21128.78 (15)Co3—C27—H27126.0
C29—Co3—C21152.40 (13)C27—C28—C29108.1 (3)
C25—Co3—C2368.09 (14)C27—C28—Co369.74 (16)
C28—Co3—C23106.95 (12)C29—C28—Co369.80 (16)
C24—Co3—C2340.45 (16)C27—C28—H28126.0
C27—Co3—C23118.42 (13)C29—C28—H28126.0
C29—Co3—C23126.63 (12)Co3—C28—H28126.1
C21—Co3—C2367.55 (12)C28—C29—C30108.4 (3)
C25—Co3—C26128.18 (14)C28—C29—Co368.88 (16)
C28—Co3—C2668.92 (12)C30—C29—Co371.79 (14)
C24—Co3—C26165.64 (16)C28—C29—H29125.8
C27—Co3—C2640.94 (11)C30—C29—H29125.8
C29—Co3—C2668.77 (12)Co3—C29—H29125.1
C21—Co3—C26109.67 (12)C26—C30—C29106.6 (2)
C23—Co3—C26153.11 (14)C26—C30—Se3130.28 (19)
C25—Co3—C2267.48 (14)C29—C30—Se3123.1 (2)
C28—Co3—C22127.60 (13)C26—C30—Co368.20 (14)
C24—Co3—C2267.71 (13)C29—C30—Co367.29 (14)
C27—Co3—C22108.91 (13)Se3—C30—Co3129.52 (12)
C29—Co3—C22164.94 (12)F3—P1—F190.82 (16)
C21—Co3—C2240.01 (13)F3—P1—F4177.97 (19)
C23—Co3—C2240.07 (13)F1—P1—F490.61 (16)
C26—Co3—C22120.28 (12)F3—P1—F594.2 (2)
C25—Co3—C30108.22 (12)F1—P1—F590.20 (16)
C28—Co3—C3068.96 (11)F4—P1—F587.26 (16)
C24—Co3—C30127.29 (14)F3—P1—F288.73 (16)
C27—Co3—C3068.69 (11)F1—P1—F2179.55 (15)
C29—Co3—C3040.91 (10)F4—P1—F289.84 (15)
C21—Co3—C30119.73 (11)F5—P1—F289.87 (15)
C23—Co3—C30164.93 (13)F3—P1—F688.3 (2)
C26—Co3—C3040.46 (10)F1—P1—F690.27 (17)
C22—Co3—C30153.56 (11)F4—P1—F690.23 (19)
C5—C1—C2108.3 (3)F5—P1—F6177.5 (2)
C5—C1—Co170.19 (18)F2—P1—F689.67 (16)
C2—C1—Co170.06 (16)F7A—P2—F10A97.8 (13)
C5—C1—H1125.9F9—P2—F892.2 (5)
C2—C1—H1125.9F7A—P2—F1177.8 (6)
Co1—C1—H1125.5F9—P2—F1187.0 (3)
C3—C2—C1108.2 (3)F10A—P2—F1184.2 (10)
C3—C2—Co170.01 (17)F8—P2—F1191.9 (4)
C1—C2—Co169.24 (16)F9—P2—F792.0 (4)
C3—C2—H2125.9F8—P2—F7175.3 (5)
C1—C2—H2125.9F11—P2—F790.6 (3)
Co1—C2—H2126.4F7A—P2—F1299.1 (6)
C2—C3—C4107.6 (3)F9—P2—F1296.2 (3)
C2—C3—Co169.72 (17)F10A—P2—F1295.3 (10)
C4—C3—Co169.39 (18)F8—P2—F1288.6 (4)
C2—C3—H3126.2F11—P2—F12176.7 (2)
C4—C3—H3126.2F7—P2—F1288.7 (3)
Co1—C3—H3126.3F7A—P2—F9A92.5 (9)
C5—C4—C3107.8 (3)F10A—P2—F9A169.3 (13)
C5—C4—Co169.73 (19)F11—P2—F9A95.3 (5)
C3—C4—Co169.62 (18)F12—P2—F9A85.9 (5)
C5—C4—H4126.1F7A—P2—F8A175.2 (11)
C3—C4—H4126.1F10A—P2—F8A86.6 (13)
Co1—C4—H4126.1F11—P2—F8A100.8 (7)
C1—C5—C4108.2 (3)F12—P2—F8A82.4 (7)
C1—C5—Co169.43 (17)F9A—P2—F8A83.0 (10)
C4—C5—Co169.85 (18)F9—P2—F10177.7 (3)
C1—C5—H5125.9F8—P2—F1087.0 (5)
C4—C5—H5125.9F11—P2—F1095.2 (3)
Co1—C5—H5126.4F7—P2—F1088.7 (4)
C7—C6—C10108.8 (2)F12—P2—F1081.5 (2)
C7—C6—Co169.48 (16)N1—C31—C32176.8 (19)
C10—C6—Co170.84 (14)C31—C32—H32A109.5
C7—C6—H6125.6C31—C32—H32B109.5
C10—C6—H6125.6H32A—C32—H32B109.5
Co1—C6—H6125.6C31—C32—H32C109.5
C8—C7—C6107.9 (2)H32A—C32—H32C109.5
C8—C7—Co169.85 (15)H32B—C32—H32C109.5
C6—C7—Co169.40 (15)C31A—N1A—N1Aii163.0 (9)
C8—C7—H7126.0N1A—C31A—C32A179.9 (11)
C6—C7—H7126.0C31A—C32A—H32D109.5
Co1—C7—H7126.3C31A—C32A—H32E109.5
C7—C8—C9108.3 (2)H32D—C32A—H32E109.5
C7—C8—Co169.46 (15)C31A—C32A—H32F109.5
C9—C8—Co169.87 (14)H32D—C32A—H32F109.5
C7—C8—H8125.9H32E—C32A—H32F109.5
C9—C8—H8125.9
C5—C1—C2—C30.6 (3)C16—C17—C18—Co260.1 (2)
Co1—C1—C2—C359.4 (2)C17—C18—C19—C201.4 (3)
C5—C1—C2—Co160.0 (2)Co2—C18—C19—C2060.42 (18)
C1—C2—C3—C40.4 (3)C17—C18—C19—Co259.1 (2)
Co1—C2—C3—C459.3 (2)C18—C19—C20—C161.8 (3)
C1—C2—C3—Co158.9 (2)Co2—C19—C20—C1657.16 (17)
C2—C3—C4—C50.0 (3)C18—C19—C20—Se2178.91 (19)
Co1—C3—C4—C559.5 (2)Co2—C19—C20—Se2122.13 (19)
C2—C3—C4—Co159.5 (2)C18—C19—C20—Co258.96 (18)
C2—C1—C5—C40.6 (3)C17—C16—C20—C191.6 (3)
Co1—C1—C5—C459.3 (2)Co2—C16—C20—C1957.32 (17)
C2—C1—C5—Co159.9 (2)C17—C16—C20—Se2179.09 (18)
C3—C4—C5—C10.4 (3)Co2—C16—C20—Se2122.00 (17)
Co1—C4—C5—C159.0 (2)C17—C16—C20—Co258.90 (18)
C3—C4—C5—Co159.5 (2)Hg1—Se2—C20—C1933.8 (2)
C10—C6—C7—C80.7 (3)Hg1i—Se2—C20—C19124.7 (2)
Co1—C6—C7—C859.45 (19)Hg1—Se2—C20—C16147.06 (19)
C10—C6—C7—Co160.18 (18)Hg1i—Se2—C20—C1656.1 (2)
C6—C7—C8—C90.1 (3)Hg1—Se2—C20—Co2125.16 (14)
Co1—C7—C8—C959.30 (18)Hg1i—Se2—C20—Co2143.88 (14)
C6—C7—C8—Co159.17 (18)C25—C21—C22—C230.0 (3)
C7—C8—C9—C100.5 (3)Co3—C21—C22—C2359.1 (2)
Co1—C8—C9—C1059.57 (17)C25—C21—C22—Co359.1 (2)
C7—C8—C9—Co159.04 (18)C21—C22—C23—C240.0 (3)
C8—C9—C10—C61.0 (3)Co3—C22—C23—C2458.9 (2)
Co1—C9—C10—C657.75 (17)C21—C22—C23—Co359.0 (2)
C8—C9—C10—Se1179.32 (18)C22—C23—C24—C250.1 (3)
Co1—C9—C10—Se1120.6 (2)Co3—C23—C24—C2559.8 (2)
C8—C9—C10—Co158.71 (17)C22—C23—C24—Co359.8 (2)
C7—C6—C10—C91.0 (3)C22—C21—C25—C240.0 (3)
Co1—C6—C10—C958.30 (17)Co3—C21—C25—C2459.9 (2)
C7—C6—C10—Se1179.53 (17)C22—C21—C25—Co359.9 (2)
Co1—C6—C10—Se1120.19 (17)C23—C24—C25—C210.1 (4)
C7—C6—C10—Co159.34 (18)Co3—C24—C25—C2160.5 (2)
Hg1—Se1—C10—C98.8 (2)C23—C24—C25—Co360.6 (2)
Hg1—Se1—C10—C6173.14 (19)C30—C26—C27—C281.1 (3)
Hg1—Se1—C10—Co1100.68 (14)Co3—C26—C27—C2859.16 (19)
C15—C11—C12—C130.3 (3)C30—C26—C27—Co360.26 (17)
Co2—C11—C12—C1359.0 (2)C26—C27—C28—C290.4 (3)
C15—C11—C12—Co259.29 (19)Co3—C27—C28—C2959.5 (2)
C11—C12—C13—C140.4 (3)C26—C27—C28—Co359.92 (18)
Co2—C12—C13—C1459.9 (2)C27—C28—C29—C301.8 (3)
C11—C12—C13—Co259.48 (19)Co3—C28—C29—C3061.25 (18)
C12—C13—C14—C150.4 (3)C27—C28—C29—Co359.45 (19)
Co2—C13—C14—C1559.5 (2)C27—C26—C30—C292.2 (3)
C12—C13—C14—Co259.93 (19)Co3—C26—C30—C2956.42 (17)
C13—C14—C15—C110.3 (3)C27—C26—C30—Se3177.39 (18)
Co2—C14—C15—C1159.51 (19)Co3—C26—C30—Se3124.0 (2)
C13—C14—C15—Co259.3 (2)C27—C26—C30—Co358.60 (17)
C12—C11—C15—C140.0 (3)C28—C29—C30—C262.4 (3)
Co2—C11—C15—C1459.3 (2)Co3—C29—C30—C2656.98 (17)
C12—C11—C15—Co259.30 (19)C28—C29—C30—Se3177.18 (18)
C20—C16—C17—C180.8 (3)Co3—C29—C30—Se3123.41 (17)
Co2—C16—C17—C1859.7 (2)C28—C29—C30—Co359.42 (19)
C20—C16—C17—Co260.48 (18)Hg1—Se3—C30—C262.6 (2)
C16—C17—C18—C190.4 (3)Hg1—Se3—C30—C29177.93 (19)
Co2—C17—C18—C1959.7 (2)Hg1—Se3—C30—Co391.34 (16)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+2, y+1, z+2.
 

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