Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S241431462101083X/wm4154sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S241431462101083X/wm4154Isup2.hkl |
CCDC reference: 2116450
Key indicators
- Single-crystal X-ray study
- T = 183 K
- Mean (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
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).
[Co6Hg2(C5H5)6(C5H4Se)6](PF6)4·2C2H3N | Z = 1 |
Mr = 2665.54 | F(000) = 1260 |
Triclinic, P1 | Dx = 2.306 Mg m−3 |
a = 10.2933 (8) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.3271 (12) Å | Cell parameters from 9672 reflections |
c = 15.1087 (12) Å | θ = 2.3–26.4° |
α = 109.744 (3)° | µ = 8.28 mm−1 |
β = 109.764 (2)° | T = 183 K |
γ = 95.306 (3)° | Prism, orange |
V = 1919.1 (3) Å3 | 0.18 × 0.09 × 0.04 mm |
Bruker D8 QUEST PHOTON 100 diffractometer | 7546 independent reflections |
Radiation source: Incoatec Microfocus | 7005 reflections with I > 2σ(I) |
Multi layered optics monochromator | Rint = 0.038 |
Detector resolution: 10.4 pixels mm-1 | θmax = 26.0°, θmin = 2.2° |
φ and ω scans | h = −12→12 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −17→17 |
Tmin = 0.574, Tmax = 0.837 | l = −18→18 |
69321 measured reflections |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-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 = 1.04 | Δρmax = 0.77 e Å−3 |
7546 reflections | Δρmin = −0.80 e Å−3 |
553 parameters | Extinction correction: SHELXL2014/7 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.00230 (10) |
Primary atom site location: structure-invariant direct methods |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Hg1 | 0.31028 (2) | 0.47867 (2) | 0.51180 (2) | 0.02781 (4) | |
Se1 | 0.32480 (3) | 0.45328 (2) | 0.67355 (2) | 0.02603 (6) | |
Se2 | 0.40933 (3) | 0.35008 (2) | 0.39551 (2) | 0.02572 (6) | |
Se3 | 0.13272 (3) | 0.56435 (2) | 0.42414 (2) | 0.02556 (6) | |
Co1 | 0.51168 (3) | 0.26149 (2) | 0.69145 (3) | 0.02302 (8) | |
Co2 | 0.21259 (4) | 0.23319 (2) | 0.12527 (3) | 0.02438 (8) | |
Co3 | 0.18455 (3) | 0.79863 (2) | 0.63293 (3) | 0.02143 (7) | |
C1 | 0.4091 (3) | 0.1559 (2) | 0.7209 (3) | 0.0462 (8) | |
H1 | 0.4018 | 0.1660 | 0.7843 | 0.055* | |
C2 | 0.5175 (3) | 0.1204 (2) | 0.6918 (3) | 0.0416 (7) | |
H2 | 0.5954 | 0.1018 | 0.7320 | 0.050* | |
C3 | 0.4906 (4) | 0.1174 (2) | 0.5936 (3) | 0.0482 (8) | |
H3 | 0.5471 | 0.0967 | 0.5554 | 0.058* | |
C4 | 0.3634 (4) | 0.1508 (2) | 0.5614 (3) | 0.0580 (11) | |
H4 | 0.3197 | 0.1566 | 0.4977 | 0.070* | |
C5 | 0.3142 (3) | 0.1739 (2) | 0.6405 (3) | 0.0519 (10) | |
H5 | 0.2308 | 0.1976 | 0.6395 | 0.062* | |
C6 | 0.5531 (3) | 0.3958 (2) | 0.8092 (2) | 0.0312 (6) | |
H6 | 0.5136 | 0.4081 | 0.8594 | 0.037* | |
C7 | 0.6793 (3) | 0.3613 (2) | 0.8153 (2) | 0.0337 (6) | |
H7 | 0.7394 | 0.3473 | 0.8703 | 0.040* | |
C8 | 0.6998 (3) | 0.3516 (2) | 0.7255 (2) | 0.0312 (6) | |
H8 | 0.7763 | 0.3297 | 0.7093 | 0.037* | |
C9 | 0.5863 (3) | 0.38023 (19) | 0.6631 (2) | 0.0267 (5) | |
H9 | 0.5737 | 0.3801 | 0.5978 | 0.032* | |
C10 | 0.4948 (3) | 0.40899 (17) | 0.71494 (19) | 0.0233 (5) | |
C11 | 0.1956 (3) | 0.0996 (2) | 0.1453 (2) | 0.0393 (7) | |
H11 | 0.2363 | 0.0915 | 0.2080 | 0.047* | |
C12 | 0.2595 (3) | 0.0951 (2) | 0.0760 (2) | 0.0402 (7) | |
H12 | 0.3511 | 0.0831 | 0.0835 | 0.048* | |
C13 | 0.1648 (4) | 0.1113 (2) | −0.0067 (2) | 0.0411 (7) | |
H13 | 0.1816 | 0.1126 | −0.0644 | 0.049* | |
C14 | 0.0411 (3) | 0.1252 (2) | 0.0110 (2) | 0.0438 (8) | |
H14 | −0.0407 | 0.1371 | −0.0328 | 0.053* | |
C15 | 0.0598 (3) | 0.1183 (2) | 0.1054 (3) | 0.0437 (8) | |
H15 | −0.0069 | 0.1250 | 0.1365 | 0.052* | |
C16 | 0.3985 (3) | 0.34072 (19) | 0.1954 (2) | 0.0338 (6) | |
H16 | 0.4904 | 0.3277 | 0.2072 | 0.041* | |
C17 | 0.3071 (4) | 0.3502 (2) | 0.1062 (2) | 0.0482 (9) | |
H17 | 0.3276 | 0.3454 | 0.0483 | 0.058* | |
C18 | 0.1804 (4) | 0.3679 (2) | 0.1184 (2) | 0.0474 (9) | |
H18 | 0.1010 | 0.3775 | 0.0702 | 0.057* | |
C19 | 0.1920 (3) | 0.36898 (19) | 0.2153 (2) | 0.0323 (6) | |
H19 | 0.1211 | 0.3780 | 0.2425 | 0.039* | |
C20 | 0.3288 (3) | 0.35406 (17) | 0.26440 (19) | 0.0241 (5) | |
C21 | 0.3979 (3) | 0.8491 (2) | 0.6884 (3) | 0.0446 (8) | |
H21 | 0.4663 | 0.8112 | 0.7061 | 0.053* | |
C22 | 0.3452 (3) | 0.9115 (2) | 0.7541 (2) | 0.0368 (7) | |
H22 | 0.3713 | 0.9237 | 0.8243 | 0.044* | |
C23 | 0.2474 (3) | 0.9533 (2) | 0.6989 (3) | 0.0456 (8) | |
H23 | 0.1953 | 0.9988 | 0.7249 | 0.055* | |
C24 | 0.2399 (4) | 0.9162 (3) | 0.5986 (3) | 0.0642 (12) | |
H24 | 0.1818 | 0.9318 | 0.5442 | 0.077* | |
C25 | 0.3341 (4) | 0.8515 (3) | 0.5931 (3) | 0.0603 (12) | |
H25 | 0.3509 | 0.8156 | 0.5339 | 0.072* | |
C26 | 0.1367 (3) | 0.65878 (18) | 0.6361 (2) | 0.0279 (6) | |
H26 | 0.2027 | 0.6255 | 0.6669 | 0.033* | |
C27 | 0.0690 (3) | 0.7278 (2) | 0.6860 (2) | 0.0373 (7) | |
H27 | 0.0805 | 0.7476 | 0.7554 | 0.045* | |
C28 | −0.0186 (3) | 0.7617 (2) | 0.6146 (3) | 0.0439 (8) | |
H28 | −0.0767 | 0.8081 | 0.6275 | 0.053* | |
C29 | −0.0046 (3) | 0.7144 (2) | 0.5202 (2) | 0.0350 (6) | |
H29 | −0.0500 | 0.7252 | 0.4594 | 0.042* | |
C30 | 0.0896 (3) | 0.64768 (18) | 0.5321 (2) | 0.0242 (5) | |
P1 | 0.94494 (10) | 0.11818 (8) | 0.70615 (7) | 0.0506 (2) | |
F1 | 0.9016 (3) | 0.1795 (2) | 0.79546 (19) | 0.0935 (9) | |
F2 | 0.9873 (3) | 0.0561 (2) | 0.61544 (18) | 0.0837 (8) | |
F3 | 0.7858 (3) | 0.0741 (3) | 0.6318 (2) | 0.1244 (14) | |
F4 | 1.1077 (3) | 0.1638 (2) | 0.7786 (2) | 0.0832 (7) | |
F5 | 0.9538 (3) | 0.0274 (2) | 0.7437 (2) | 0.0931 (9) | |
F6 | 0.9436 (4) | 0.2112 (3) | 0.6708 (3) | 0.1183 (12) | |
P2 | 0.65318 (11) | 0.20499 (8) | 1.02043 (7) | 0.0507 (2) | |
F11 | 0.5820 (5) | 0.2828 (3) | 0.9804 (3) | 0.1310 (14) | |
F12 | 0.7338 (3) | 0.13036 (18) | 1.06292 (17) | 0.0688 (6) | |
N1 | 0.6305 (9) | 0.5411 (7) | 1.0496 (6) | 0.077 (2) | 0.5 |
C31 | 0.7429 (13) | 0.5419 (11) | 1.0966 (8) | 0.058 (3) | 0.5 |
C32 | 0.8832 (15) | 0.5370 (17) | 1.1525 (14) | 0.077 (4) | 0.5 |
H32A | 0.8795 | 0.4739 | 1.1644 | 0.115* | 0.5 |
H32B | 0.9248 | 0.5957 | 1.2183 | 0.115* | 0.5 |
H32C | 0.9415 | 0.5381 | 1.1131 | 0.115* | 0.5 |
N1A | 0.9757 (6) | 0.5167 (5) | 1.0373 (5) | 0.0523 (14) | 0.5 |
C31A | 0.9058 (7) | 0.5274 (6) | 1.0817 (5) | 0.0459 (15) | 0.5 |
C32A | 0.8167 (17) | 0.5410 (13) | 1.1386 (14) | 0.087 (6) | 0.5 |
H32D | 0.7207 | 0.4990 | 1.0938 | 0.130* | 0.5 |
H32E | 0.8132 | 0.6129 | 1.1648 | 0.130* | 0.5 |
H32F | 0.8556 | 0.5204 | 1.1961 | 0.130* | 0.5 |
F7 | 0.6905 (9) | 0.1622 (8) | 0.9240 (5) | 0.118 (3) | 0.67 |
F8 | 0.6295 (11) | 0.2495 (9) | 1.1213 (8) | 0.082 (3) | 0.67 |
F9 | 0.5086 (7) | 0.1332 (5) | 0.9654 (5) | 0.0956 (18) | 0.67 |
F10 | 0.8129 (6) | 0.2804 (5) | 1.0832 (6) | 0.105 (2) | 0.67 |
F7A | 0.7705 (17) | 0.2628 (12) | 1.0115 (16) | 0.121 (5) | 0.33 |
F8A | 0.5165 (16) | 0.1357 (19) | 1.0199 (17) | 0.168 (9) | 0.33 |
F9A | 0.609 (2) | 0.1161 (9) | 0.9079 (10) | 0.121 (7) | 0.33 |
F10A | 0.668 (3) | 0.281 (2) | 1.1255 (19) | 0.154 (13) | 0.33 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Hg1 | 0.03160 (6) | 0.02915 (6) | 0.02704 (6) | 0.01267 (4) | 0.01398 (4) | 0.01231 (4) |
Se1 | 0.02882 (13) | 0.02585 (13) | 0.02935 (14) | 0.00876 (10) | 0.01531 (11) | 0.01336 (11) |
Se2 | 0.02821 (13) | 0.02356 (13) | 0.02013 (13) | 0.00917 (10) | 0.00767 (10) | 0.00348 (10) |
Se3 | 0.02908 (13) | 0.02367 (12) | 0.02107 (13) | 0.00690 (10) | 0.00785 (10) | 0.00730 (10) |
Co1 | 0.02233 (16) | 0.01826 (16) | 0.02694 (18) | 0.00221 (12) | 0.00697 (14) | 0.01050 (14) |
Co2 | 0.02932 (18) | 0.01654 (16) | 0.01857 (17) | 0.00271 (13) | 0.00503 (14) | 0.00182 (13) |
Co3 | 0.02007 (16) | 0.01581 (15) | 0.02571 (18) | 0.00371 (12) | 0.00727 (14) | 0.00689 (13) |
C1 | 0.0466 (18) | 0.0297 (15) | 0.071 (2) | −0.0005 (13) | 0.0282 (17) | 0.0274 (16) |
C2 | 0.0366 (16) | 0.0237 (14) | 0.064 (2) | 0.0061 (12) | 0.0136 (15) | 0.0233 (14) |
C3 | 0.057 (2) | 0.0213 (14) | 0.054 (2) | 0.0030 (13) | 0.0219 (17) | 0.0022 (14) |
C4 | 0.059 (2) | 0.0277 (16) | 0.047 (2) | −0.0104 (15) | −0.0151 (18) | 0.0080 (15) |
C5 | 0.0243 (15) | 0.0290 (16) | 0.090 (3) | −0.0009 (12) | 0.0104 (17) | 0.0234 (17) |
C6 | 0.0413 (15) | 0.0252 (13) | 0.0229 (13) | 0.0037 (11) | 0.0104 (12) | 0.0079 (11) |
C7 | 0.0294 (14) | 0.0290 (14) | 0.0305 (15) | −0.0014 (11) | −0.0020 (12) | 0.0132 (12) |
C8 | 0.0223 (13) | 0.0301 (14) | 0.0419 (16) | 0.0020 (10) | 0.0085 (12) | 0.0202 (13) |
C9 | 0.0259 (13) | 0.0285 (13) | 0.0318 (14) | 0.0039 (10) | 0.0129 (11) | 0.0180 (11) |
C10 | 0.0254 (12) | 0.0158 (11) | 0.0250 (13) | 0.0003 (9) | 0.0073 (10) | 0.0072 (10) |
C11 | 0.0577 (19) | 0.0170 (13) | 0.0280 (15) | −0.0002 (12) | 0.0064 (14) | 0.0039 (11) |
C12 | 0.0337 (15) | 0.0198 (13) | 0.0475 (19) | 0.0063 (11) | 0.0087 (14) | −0.0024 (12) |
C13 | 0.0564 (19) | 0.0258 (14) | 0.0254 (15) | 0.0006 (13) | 0.0142 (14) | −0.0041 (12) |
C14 | 0.0368 (16) | 0.0258 (14) | 0.0384 (18) | 0.0021 (12) | −0.0049 (14) | −0.0017 (13) |
C15 | 0.0432 (17) | 0.0223 (14) | 0.052 (2) | −0.0044 (12) | 0.0247 (15) | −0.0040 (13) |
C16 | 0.0404 (16) | 0.0215 (13) | 0.0314 (15) | −0.0066 (11) | 0.0171 (13) | 0.0015 (11) |
C17 | 0.083 (3) | 0.0272 (15) | 0.0290 (16) | −0.0053 (15) | 0.0226 (17) | 0.0083 (13) |
C18 | 0.075 (2) | 0.0218 (14) | 0.0302 (16) | 0.0126 (15) | 0.0033 (16) | 0.0100 (12) |
C19 | 0.0404 (15) | 0.0177 (12) | 0.0280 (14) | 0.0108 (11) | 0.0058 (12) | 0.0030 (11) |
C20 | 0.0290 (13) | 0.0130 (11) | 0.0209 (12) | −0.0007 (9) | 0.0072 (10) | −0.0001 (9) |
C21 | 0.0231 (14) | 0.0267 (15) | 0.073 (2) | 0.0011 (11) | 0.0160 (15) | 0.0105 (15) |
C22 | 0.0359 (15) | 0.0291 (14) | 0.0299 (15) | −0.0080 (12) | 0.0041 (12) | 0.0064 (12) |
C23 | 0.0366 (16) | 0.0152 (13) | 0.072 (2) | 0.0037 (11) | 0.0158 (16) | 0.0076 (14) |
C24 | 0.070 (2) | 0.042 (2) | 0.054 (2) | −0.0220 (18) | −0.0121 (19) | 0.0341 (18) |
C25 | 0.079 (3) | 0.0366 (18) | 0.053 (2) | −0.0262 (18) | 0.045 (2) | −0.0056 (16) |
C26 | 0.0362 (14) | 0.0185 (12) | 0.0326 (15) | 0.0019 (10) | 0.0189 (12) | 0.0101 (11) |
C27 | 0.0395 (16) | 0.0289 (14) | 0.0458 (18) | −0.0005 (12) | 0.0294 (14) | 0.0069 (13) |
C28 | 0.0216 (14) | 0.0340 (15) | 0.061 (2) | 0.0054 (11) | 0.0183 (14) | −0.0007 (15) |
C29 | 0.0176 (12) | 0.0309 (14) | 0.0404 (17) | 0.0037 (10) | 0.0027 (12) | 0.0043 (12) |
C30 | 0.0208 (12) | 0.0166 (11) | 0.0290 (14) | −0.0013 (9) | 0.0090 (10) | 0.0041 (10) |
P1 | 0.0506 (5) | 0.0761 (6) | 0.0418 (5) | 0.0398 (5) | 0.0252 (4) | 0.0293 (5) |
F1 | 0.101 (2) | 0.136 (2) | 0.0600 (15) | 0.0695 (18) | 0.0506 (15) | 0.0277 (16) |
F2 | 0.0968 (18) | 0.132 (2) | 0.0508 (13) | 0.0788 (17) | 0.0438 (13) | 0.0416 (15) |
F3 | 0.0510 (15) | 0.205 (4) | 0.076 (2) | 0.0419 (19) | 0.0156 (14) | 0.014 (2) |
F4 | 0.0610 (15) | 0.108 (2) | 0.0796 (18) | 0.0221 (14) | 0.0262 (13) | 0.0368 (16) |
F5 | 0.134 (2) | 0.0842 (18) | 0.092 (2) | 0.0295 (17) | 0.0632 (19) | 0.0511 (16) |
F6 | 0.192 (4) | 0.111 (2) | 0.102 (2) | 0.091 (3) | 0.067 (2) | 0.075 (2) |
P2 | 0.0680 (6) | 0.0642 (6) | 0.0458 (5) | 0.0353 (5) | 0.0347 (5) | 0.0346 (5) |
F11 | 0.204 (4) | 0.137 (3) | 0.114 (3) | 0.113 (3) | 0.071 (3) | 0.095 (2) |
F12 | 0.0914 (17) | 0.0751 (15) | 0.0558 (13) | 0.0503 (13) | 0.0336 (13) | 0.0318 (12) |
N1 | 0.095 (6) | 0.114 (6) | 0.053 (4) | 0.060 (5) | 0.044 (4) | 0.046 (4) |
C31 | 0.075 (8) | 0.086 (6) | 0.041 (6) | 0.045 (6) | 0.037 (5) | 0.036 (5) |
C32 | 0.066 (9) | 0.117 (9) | 0.063 (7) | 0.042 (9) | 0.035 (8) | 0.040 (6) |
N1A | 0.046 (3) | 0.070 (4) | 0.050 (4) | 0.020 (3) | 0.020 (3) | 0.031 (3) |
C31A | 0.051 (4) | 0.053 (4) | 0.035 (4) | 0.012 (3) | 0.017 (3) | 0.019 (3) |
C32A | 0.103 (18) | 0.103 (9) | 0.089 (16) | 0.036 (15) | 0.077 (16) | 0.036 (11) |
F7 | 0.150 (7) | 0.212 (10) | 0.061 (4) | 0.111 (6) | 0.079 (5) | 0.079 (6) |
F8 | 0.104 (4) | 0.122 (7) | 0.058 (4) | 0.084 (4) | 0.056 (4) | 0.039 (5) |
F9 | 0.069 (3) | 0.107 (4) | 0.076 (4) | −0.009 (3) | 0.009 (3) | 0.022 (3) |
F10 | 0.081 (3) | 0.114 (4) | 0.122 (5) | −0.002 (3) | 0.019 (4) | 0.077 (4) |
F7A | 0.134 (12) | 0.122 (11) | 0.199 (17) | 0.046 (9) | 0.120 (13) | 0.114 (14) |
F8A | 0.070 (8) | 0.29 (2) | 0.22 (2) | 0.032 (10) | 0.076 (13) | 0.17 (2) |
F9A | 0.211 (19) | 0.061 (6) | 0.050 (6) | 0.051 (8) | 0.008 (10) | 0.012 (5) |
F10A | 0.25 (3) | 0.133 (17) | 0.041 (8) | 0.141 (19) | 0.021 (12) | 0.007 (8) |
Hg1—Se3 | 2.5451 (3) | C12—H12 | 0.9500 |
Hg1—Se1 | 2.5476 (3) | C13—C14 | 1.404 (5) |
Hg1—Se2 | 2.6254 (3) | C13—H13 | 0.9500 |
Hg1—Se2i | 3.1537 (4) | C14—C15 | 1.413 (5) |
Se1—C10 | 1.894 (3) | C14—H14 | 0.9500 |
Se2—C20 | 1.895 (3) | C15—H15 | 0.9500 |
Se2—Hg1i | 3.1537 (4) | C16—C17 | 1.417 (5) |
Se3—C30 | 1.886 (3) | C16—C20 | 1.427 (4) |
Co1—C6 | 2.018 (3) | C16—H16 | 0.9500 |
Co1—C1 | 2.019 (3) | C17—C18 | 1.411 (5) |
Co1—C7 | 2.019 (3) | C17—H17 | 0.9500 |
Co1—C8 | 2.024 (3) | C18—C19 | 1.423 (4) |
Co1—C5 | 2.029 (3) | C18—H18 | 0.9500 |
Co1—C2 | 2.030 (3) | C19—C20 | 1.426 (4) |
Co1—C4 | 2.030 (3) | C19—H19 | 0.9500 |
Co1—C3 | 2.033 (3) | C21—C25 | 1.380 (5) |
Co1—C9 | 2.035 (2) | C21—C22 | 1.390 (4) |
Co1—C10 | 2.056 (2) | C21—H21 | 0.9500 |
Co2—C17 | 2.013 (3) | C22—C23 | 1.395 (4) |
Co2—C18 | 2.019 (3) | C22—H22 | 0.9500 |
Co2—C13 | 2.023 (3) | C23—C24 | 1.398 (6) |
Co2—C14 | 2.030 (3) | C23—H23 | 0.9500 |
Co2—C12 | 2.031 (3) | C24—C25 | 1.405 (6) |
Co2—C16 | 2.034 (3) | C24—H24 | 0.9500 |
Co2—C15 | 2.035 (3) | C25—H25 | 0.9500 |
Co2—C11 | 2.037 (3) | C26—C27 | 1.418 (4) |
Co2—C19 | 2.041 (3) | C26—C30 | 1.425 (4) |
Co2—C20 | 2.075 (2) | C26—H26 | 0.9500 |
Co3—C25 | 2.006 (3) | C27—C28 | 1.411 (5) |
Co3—C28 | 2.008 (3) | C27—H27 | 0.9500 |
Co3—C24 | 2.010 (3) | C28—C29 | 1.422 (4) |
Co3—C27 | 2.015 (3) | C28—H28 | 0.9500 |
Co3—C29 | 2.021 (3) | C29—C30 | 1.435 (4) |
Co3—C21 | 2.025 (3) | C29—H29 | 0.9500 |
Co3—C23 | 2.032 (3) | P1—F3 | 1.559 (3) |
Co3—C26 | 2.039 (2) | P1—F1 | 1.571 (2) |
Co3—C22 | 2.039 (3) | P1—F4 | 1.583 (3) |
Co3—C30 | 2.081 (2) | P1—F5 | 1.584 (3) |
C1—C5 | 1.397 (5) | P1—F2 | 1.585 (2) |
C1—C2 | 1.408 (5) | P1—F6 | 1.595 (3) |
C1—H1 | 0.9500 | P2—F7A | 1.471 (11) |
C2—C3 | 1.399 (5) | P2—F9 | 1.505 (6) |
C2—H2 | 0.9500 | P2—F10A | 1.54 (2) |
C3—C4 | 1.423 (5) | P2—F8 | 1.553 (8) |
C3—H3 | 0.9500 | P2—F11 | 1.566 (3) |
C4—C5 | 1.402 (6) | P2—F7 | 1.570 (5) |
C4—H4 | 0.9500 | P2—F12 | 1.585 (2) |
C5—H5 | 0.9500 | P2—F9A | 1.621 (12) |
C6—C7 | 1.418 (4) | P2—F8A | 1.642 (14) |
C6—C10 | 1.432 (4) | P2—F10 | 1.642 (6) |
C6—H6 | 0.9500 | N1—C31 | 1.131 (12) |
C7—C8 | 1.406 (4) | C31—C32 | 1.427 (16) |
C7—H7 | 0.9500 | C32—H32A | 0.9800 |
C8—C9 | 1.425 (4) | C32—H32B | 0.9800 |
C8—H8 | 0.9500 | C32—H32C | 0.9800 |
C9—C10 | 1.422 (4) | N1A—C31A | 1.126 (9) |
C9—H9 | 0.9500 | N1A—N1Aii | 1.345 (12) |
C11—C12 | 1.400 (5) | C31A—C32A | 1.440 (15) |
C11—C15 | 1.413 (5) | C32A—H32D | 0.9800 |
C11—H11 | 0.9500 | C32A—H32E | 0.9800 |
C12—C13 | 1.407 (5) | C32A—H32F | 0.9800 |
Se3—Hg1—Se1 | 124.083 (9) | Co1—C8—H8 | 126.4 |
Se3—Hg1—Se2 | 116.198 (10) | C10—C9—C8 | 108.5 (2) |
Se1—Hg1—Se2 | 115.319 (10) | C10—C9—Co1 | 70.43 (14) |
Se3—Hg1—Se2i | 99.723 (10) | C8—C9—Co1 | 69.04 (14) |
Se1—Hg1—Se2i | 99.201 (9) | C10—C9—H9 | 125.8 |
Se2—Hg1—Se2i | 91.509 (10) | C8—C9—H9 | 125.8 |
C10—Se1—Hg1 | 104.54 (8) | Co1—C9—H9 | 126.4 |
C20—Se2—Hg1 | 106.04 (7) | C9—C10—C6 | 106.6 (2) |
C20—Se2—Hg1i | 98.79 (7) | C9—C10—Se1 | 129.78 (19) |
Hg1—Se2—Hg1i | 88.491 (10) | C6—C10—Se1 | 123.6 (2) |
C30—Se3—Hg1 | 102.46 (8) | C9—C10—Co1 | 68.88 (14) |
C6—Co1—C1 | 106.10 (13) | C6—C10—Co1 | 68.01 (14) |
C6—Co1—C7 | 41.12 (12) | Se1—C10—Co1 | 126.55 (12) |
C1—Co1—C7 | 113.44 (14) | C12—C11—C15 | 107.9 (3) |
C6—Co1—C8 | 68.77 (12) | C12—C11—Co2 | 69.63 (17) |
C1—Co1—C8 | 146.55 (13) | C15—C11—Co2 | 69.62 (17) |
C7—Co1—C8 | 40.69 (12) | C12—C11—H11 | 126.0 |
C6—Co1—C5 | 113.78 (14) | C15—C11—H11 | 126.0 |
C1—Co1—C5 | 40.39 (14) | Co2—C11—H11 | 126.3 |
C7—Co1—C5 | 145.45 (15) | C11—C12—C13 | 108.3 (3) |
C8—Co1—C5 | 172.73 (14) | C11—C12—Co2 | 70.10 (16) |
C6—Co1—C2 | 129.59 (13) | C13—C12—Co2 | 69.38 (16) |
C1—Co1—C2 | 40.71 (13) | C11—C12—H12 | 125.8 |
C7—Co1—C2 | 107.44 (12) | C13—C12—H12 | 125.8 |
C8—Co1—C2 | 115.98 (12) | Co2—C12—H12 | 126.3 |
C5—Co1—C2 | 68.15 (12) | C14—C13—C12 | 108.0 (3) |
C6—Co1—C4 | 146.87 (15) | C14—C13—Co2 | 69.98 (16) |
C1—Co1—C4 | 68.11 (16) | C12—C13—Co2 | 70.02 (16) |
C7—Co1—C4 | 171.93 (15) | C14—C13—H13 | 126.0 |
C8—Co1—C4 | 134.13 (16) | C12—C13—H13 | 126.0 |
C5—Co1—C4 | 40.42 (16) | Co2—C13—H13 | 125.6 |
C2—Co1—C4 | 68.22 (14) | C13—C14—C15 | 108.0 (3) |
C6—Co1—C3 | 169.18 (13) | C13—C14—Co2 | 69.47 (16) |
C1—Co1—C3 | 68.23 (15) | C15—C14—Co2 | 69.88 (16) |
C7—Co1—C3 | 131.41 (13) | C13—C14—H14 | 126.0 |
C8—Co1—C3 | 110.49 (13) | C15—C14—H14 | 126.0 |
C5—Co1—C3 | 68.37 (14) | Co2—C14—H14 | 126.2 |
C2—Co1—C3 | 40.27 (14) | C14—C15—C11 | 107.7 (3) |
C4—Co1—C3 | 40.99 (15) | C14—C15—Co2 | 69.44 (17) |
C6—Co1—C9 | 68.73 (11) | C11—C15—Co2 | 69.78 (16) |
C1—Co1—C9 | 169.81 (12) | C14—C15—H15 | 126.1 |
C7—Co1—C9 | 68.91 (11) | C11—C15—H15 | 126.1 |
C8—Co1—C9 | 41.10 (10) | Co2—C15—H15 | 126.2 |
C5—Co1—C9 | 132.51 (13) | C17—C16—C20 | 108.3 (3) |
C2—Co1—C9 | 149.25 (12) | C17—C16—Co2 | 68.69 (17) |
C4—Co1—C9 | 111.05 (14) | C20—C16—Co2 | 71.22 (14) |
C3—Co1—C9 | 118.31 (13) | C17—C16—H16 | 125.9 |
C6—Co1—C10 | 41.14 (10) | C20—C16—H16 | 125.9 |
C1—Co1—C10 | 129.79 (12) | Co2—C16—H16 | 125.8 |
C7—Co1—C10 | 69.29 (10) | C18—C17—C16 | 108.2 (3) |
C8—Co1—C10 | 68.99 (10) | C18—C17—Co2 | 69.77 (18) |
C5—Co1—C10 | 108.10 (11) | C16—C17—Co2 | 70.33 (16) |
C2—Co1—C10 | 168.83 (12) | C18—C17—H17 | 125.9 |
C4—Co1—C10 | 116.29 (12) | C16—C17—H17 | 125.9 |
C3—Co1—C10 | 149.47 (13) | Co2—C17—H17 | 125.6 |
C9—Co1—C10 | 40.70 (10) | C17—C18—C19 | 108.2 (3) |
C17—Co2—C18 | 40.97 (15) | C17—C18—Co2 | 69.26 (17) |
C17—Co2—C13 | 104.66 (13) | C19—C18—Co2 | 70.27 (16) |
C18—Co2—C13 | 118.79 (13) | C17—C18—H18 | 125.9 |
C17—Co2—C14 | 122.20 (14) | C19—C18—H18 | 125.9 |
C18—Co2—C14 | 106.12 (13) | Co2—C18—H18 | 126.1 |
C13—Co2—C14 | 40.55 (13) | C18—C19—C20 | 108.0 (3) |
C17—Co2—C12 | 119.40 (14) | C18—C19—Co2 | 68.68 (16) |
C18—Co2—C12 | 154.38 (14) | C20—C19—Co2 | 71.02 (14) |
C13—Co2—C12 | 40.60 (13) | C18—C19—H19 | 126.0 |
C14—Co2—C12 | 68.12 (12) | C20—C19—H19 | 126.0 |
C17—Co2—C16 | 40.98 (13) | Co2—C19—H19 | 125.9 |
C18—Co2—C16 | 68.82 (14) | C19—C20—C16 | 107.3 (2) |
C13—Co2—C16 | 122.91 (12) | C19—C20—Se2 | 128.4 (2) |
C14—Co2—C16 | 159.32 (13) | C16—C20—Se2 | 124.3 (2) |
C12—Co2—C16 | 107.28 (12) | C19—C20—Co2 | 68.43 (14) |
C17—Co2—C15 | 160.25 (15) | C16—C20—Co2 | 68.17 (14) |
C18—Co2—C15 | 124.82 (15) | Se2—C20—Co2 | 128.02 (12) |
C13—Co2—C15 | 68.31 (13) | C25—C21—C22 | 108.4 (3) |
C14—Co2—C15 | 40.68 (14) | C25—C21—Co3 | 69.25 (19) |
C12—Co2—C15 | 68.04 (12) | C22—C21—Co3 | 70.55 (16) |
C16—Co2—C15 | 158.24 (14) | C25—C21—H21 | 125.8 |
C17—Co2—C11 | 155.77 (15) | C22—C21—H21 | 125.8 |
C18—Co2—C11 | 162.92 (15) | Co3—C21—H21 | 126.0 |
C13—Co2—C11 | 68.18 (13) | C21—C22—C23 | 108.1 (3) |
C14—Co2—C11 | 68.27 (13) | C21—C22—Co3 | 69.44 (17) |
C12—Co2—C11 | 40.27 (13) | C23—C22—Co3 | 69.68 (16) |
C16—Co2—C11 | 122.15 (13) | C21—C22—H22 | 125.9 |
C15—Co2—C11 | 40.60 (13) | C23—C22—H22 | 125.9 |
C17—Co2—C19 | 69.01 (13) | Co3—C22—H22 | 126.5 |
C18—Co2—C19 | 41.04 (12) | C22—C23—C24 | 107.8 (3) |
C13—Co2—C19 | 155.45 (12) | C22—C23—Co3 | 70.25 (16) |
C14—Co2—C19 | 121.50 (12) | C24—C23—Co3 | 68.93 (18) |
C12—Co2—C19 | 163.16 (12) | C22—C23—H23 | 126.1 |
C16—Co2—C19 | 68.67 (12) | C24—C23—H23 | 126.1 |
C15—Co2—C19 | 109.28 (12) | Co3—C23—H23 | 126.3 |
C11—Co2—C19 | 126.94 (12) | C23—C24—C25 | 107.6 (3) |
C17—Co2—C20 | 68.61 (11) | C23—C24—Co3 | 70.62 (18) |
C18—Co2—C20 | 68.51 (11) | C25—C24—Co3 | 69.38 (18) |
C13—Co2—C20 | 161.03 (12) | C23—C24—H24 | 126.2 |
C14—Co2—C20 | 158.00 (12) | C25—C24—H24 | 126.2 |
C12—Co2—C20 | 125.96 (11) | Co3—C24—H24 | 125.4 |
C16—Co2—C20 | 40.62 (10) | C21—C25—C24 | 108.1 (3) |
C15—Co2—C20 | 123.73 (12) | C21—C25—Co3 | 70.72 (18) |
C11—Co2—C20 | 110.28 (11) | C24—C25—Co3 | 69.7 (2) |
C19—Co2—C20 | 40.55 (10) | C21—C25—H25 | 125.9 |
C25—Co3—C28 | 151.76 (18) | C24—C25—H25 | 125.9 |
C25—Co3—C24 | 40.96 (17) | Co3—C25—H25 | 125.3 |
C28—Co3—C24 | 117.02 (17) | C27—C26—C30 | 108.8 (3) |
C25—Co3—C27 | 166.20 (17) | C27—C26—Co3 | 68.63 (15) |
C28—Co3—C27 | 41.05 (14) | C30—C26—Co3 | 71.34 (14) |
C24—Co3—C27 | 151.55 (17) | C27—C26—H26 | 125.6 |
C25—Co3—C29 | 117.88 (15) | C30—C26—H26 | 125.6 |
C28—Co3—C29 | 41.32 (13) | Co3—C26—H26 | 126.0 |
C24—Co3—C29 | 106.39 (14) | C28—C27—C26 | 108.1 (3) |
C27—Co3—C29 | 69.23 (13) | C28—C27—Co3 | 69.21 (17) |
C25—Co3—C21 | 40.03 (16) | C26—C27—Co3 | 70.43 (15) |
C28—Co3—C21 | 165.87 (15) | C28—C27—H27 | 125.9 |
C24—Co3—C21 | 67.94 (15) | C26—C27—H27 | 125.9 |
C27—Co3—C21 | 128.78 (15) | Co3—C27—H27 | 126.0 |
C29—Co3—C21 | 152.40 (13) | C27—C28—C29 | 108.1 (3) |
C25—Co3—C23 | 68.09 (14) | C27—C28—Co3 | 69.74 (16) |
C28—Co3—C23 | 106.95 (12) | C29—C28—Co3 | 69.80 (16) |
C24—Co3—C23 | 40.45 (16) | C27—C28—H28 | 126.0 |
C27—Co3—C23 | 118.42 (13) | C29—C28—H28 | 126.0 |
C29—Co3—C23 | 126.63 (12) | Co3—C28—H28 | 126.1 |
C21—Co3—C23 | 67.55 (12) | C28—C29—C30 | 108.4 (3) |
C25—Co3—C26 | 128.18 (14) | C28—C29—Co3 | 68.88 (16) |
C28—Co3—C26 | 68.92 (12) | C30—C29—Co3 | 71.79 (14) |
C24—Co3—C26 | 165.64 (16) | C28—C29—H29 | 125.8 |
C27—Co3—C26 | 40.94 (11) | C30—C29—H29 | 125.8 |
C29—Co3—C26 | 68.77 (12) | Co3—C29—H29 | 125.1 |
C21—Co3—C26 | 109.67 (12) | C26—C30—C29 | 106.6 (2) |
C23—Co3—C26 | 153.11 (14) | C26—C30—Se3 | 130.28 (19) |
C25—Co3—C22 | 67.48 (14) | C29—C30—Se3 | 123.1 (2) |
C28—Co3—C22 | 127.60 (13) | C26—C30—Co3 | 68.20 (14) |
C24—Co3—C22 | 67.71 (13) | C29—C30—Co3 | 67.29 (14) |
C27—Co3—C22 | 108.91 (13) | Se3—C30—Co3 | 129.52 (12) |
C29—Co3—C22 | 164.94 (12) | F3—P1—F1 | 90.82 (16) |
C21—Co3—C22 | 40.01 (13) | F3—P1—F4 | 177.97 (19) |
C23—Co3—C22 | 40.07 (13) | F1—P1—F4 | 90.61 (16) |
C26—Co3—C22 | 120.28 (12) | F3—P1—F5 | 94.2 (2) |
C25—Co3—C30 | 108.22 (12) | F1—P1—F5 | 90.20 (16) |
C28—Co3—C30 | 68.96 (11) | F4—P1—F5 | 87.26 (16) |
C24—Co3—C30 | 127.29 (14) | F3—P1—F2 | 88.73 (16) |
C27—Co3—C30 | 68.69 (11) | F1—P1—F2 | 179.55 (15) |
C29—Co3—C30 | 40.91 (10) | F4—P1—F2 | 89.84 (15) |
C21—Co3—C30 | 119.73 (11) | F5—P1—F2 | 89.87 (15) |
C23—Co3—C30 | 164.93 (13) | F3—P1—F6 | 88.3 (2) |
C26—Co3—C30 | 40.46 (10) | F1—P1—F6 | 90.27 (17) |
C22—Co3—C30 | 153.56 (11) | F4—P1—F6 | 90.23 (19) |
C5—C1—C2 | 108.3 (3) | F5—P1—F6 | 177.5 (2) |
C5—C1—Co1 | 70.19 (18) | F2—P1—F6 | 89.67 (16) |
C2—C1—Co1 | 70.06 (16) | F7A—P2—F10A | 97.8 (13) |
C5—C1—H1 | 125.9 | F9—P2—F8 | 92.2 (5) |
C2—C1—H1 | 125.9 | F7A—P2—F11 | 77.8 (6) |
Co1—C1—H1 | 125.5 | F9—P2—F11 | 87.0 (3) |
C3—C2—C1 | 108.2 (3) | F10A—P2—F11 | 84.2 (10) |
C3—C2—Co1 | 70.01 (17) | F8—P2—F11 | 91.9 (4) |
C1—C2—Co1 | 69.24 (16) | F9—P2—F7 | 92.0 (4) |
C3—C2—H2 | 125.9 | F8—P2—F7 | 175.3 (5) |
C1—C2—H2 | 125.9 | F11—P2—F7 | 90.6 (3) |
Co1—C2—H2 | 126.4 | F7A—P2—F12 | 99.1 (6) |
C2—C3—C4 | 107.6 (3) | F9—P2—F12 | 96.2 (3) |
C2—C3—Co1 | 69.72 (17) | F10A—P2—F12 | 95.3 (10) |
C4—C3—Co1 | 69.39 (18) | F8—P2—F12 | 88.6 (4) |
C2—C3—H3 | 126.2 | F11—P2—F12 | 176.7 (2) |
C4—C3—H3 | 126.2 | F7—P2—F12 | 88.7 (3) |
Co1—C3—H3 | 126.3 | F7A—P2—F9A | 92.5 (9) |
C5—C4—C3 | 107.8 (3) | F10A—P2—F9A | 169.3 (13) |
C5—C4—Co1 | 69.73 (19) | F11—P2—F9A | 95.3 (5) |
C3—C4—Co1 | 69.62 (18) | F12—P2—F9A | 85.9 (5) |
C5—C4—H4 | 126.1 | F7A—P2—F8A | 175.2 (11) |
C3—C4—H4 | 126.1 | F10A—P2—F8A | 86.6 (13) |
Co1—C4—H4 | 126.1 | F11—P2—F8A | 100.8 (7) |
C1—C5—C4 | 108.2 (3) | F12—P2—F8A | 82.4 (7) |
C1—C5—Co1 | 69.43 (17) | F9A—P2—F8A | 83.0 (10) |
C4—C5—Co1 | 69.85 (18) | F9—P2—F10 | 177.7 (3) |
C1—C5—H5 | 125.9 | F8—P2—F10 | 87.0 (5) |
C4—C5—H5 | 125.9 | F11—P2—F10 | 95.2 (3) |
Co1—C5—H5 | 126.4 | F7—P2—F10 | 88.7 (4) |
C7—C6—C10 | 108.8 (2) | F12—P2—F10 | 81.5 (2) |
C7—C6—Co1 | 69.48 (16) | N1—C31—C32 | 176.8 (19) |
C10—C6—Co1 | 70.84 (14) | C31—C32—H32A | 109.5 |
C7—C6—H6 | 125.6 | C31—C32—H32B | 109.5 |
C10—C6—H6 | 125.6 | H32A—C32—H32B | 109.5 |
Co1—C6—H6 | 125.6 | C31—C32—H32C | 109.5 |
C8—C7—C6 | 107.9 (2) | H32A—C32—H32C | 109.5 |
C8—C7—Co1 | 69.85 (15) | H32B—C32—H32C | 109.5 |
C6—C7—Co1 | 69.40 (15) | C31A—N1A—N1Aii | 163.0 (9) |
C8—C7—H7 | 126.0 | N1A—C31A—C32A | 179.9 (11) |
C6—C7—H7 | 126.0 | C31A—C32A—H32D | 109.5 |
Co1—C7—H7 | 126.3 | C31A—C32A—H32E | 109.5 |
C7—C8—C9 | 108.3 (2) | H32D—C32A—H32E | 109.5 |
C7—C8—Co1 | 69.46 (15) | C31A—C32A—H32F | 109.5 |
C9—C8—Co1 | 69.87 (14) | H32D—C32A—H32F | 109.5 |
C7—C8—H8 | 125.9 | H32E—C32A—H32F | 109.5 |
C9—C8—H8 | 125.9 | ||
C5—C1—C2—C3 | 0.6 (3) | C16—C17—C18—Co2 | −60.1 (2) |
Co1—C1—C2—C3 | −59.4 (2) | C17—C18—C19—C20 | 1.4 (3) |
C5—C1—C2—Co1 | 60.0 (2) | Co2—C18—C19—C20 | 60.42 (18) |
C1—C2—C3—C4 | −0.4 (3) | C17—C18—C19—Co2 | −59.1 (2) |
Co1—C2—C3—C4 | −59.3 (2) | C18—C19—C20—C16 | −1.8 (3) |
C1—C2—C3—Co1 | 58.9 (2) | Co2—C19—C20—C16 | 57.16 (17) |
C2—C3—C4—C5 | 0.0 (3) | C18—C19—C20—Se2 | 178.91 (19) |
Co1—C3—C4—C5 | −59.5 (2) | Co2—C19—C20—Se2 | −122.13 (19) |
C2—C3—C4—Co1 | 59.5 (2) | C18—C19—C20—Co2 | −58.96 (18) |
C2—C1—C5—C4 | −0.6 (3) | C17—C16—C20—C19 | 1.6 (3) |
Co1—C1—C5—C4 | 59.3 (2) | Co2—C16—C20—C19 | −57.32 (17) |
C2—C1—C5—Co1 | −59.9 (2) | C17—C16—C20—Se2 | −179.09 (18) |
C3—C4—C5—C1 | 0.4 (3) | Co2—C16—C20—Se2 | 122.00 (17) |
Co1—C4—C5—C1 | −59.0 (2) | C17—C16—C20—Co2 | 58.90 (18) |
C3—C4—C5—Co1 | 59.5 (2) | Hg1—Se2—C20—C19 | −33.8 (2) |
C10—C6—C7—C8 | −0.7 (3) | Hg1i—Se2—C20—C19 | −124.7 (2) |
Co1—C6—C7—C8 | 59.45 (19) | Hg1—Se2—C20—C16 | 147.06 (19) |
C10—C6—C7—Co1 | −60.18 (18) | Hg1i—Se2—C20—C16 | 56.1 (2) |
C6—C7—C8—C9 | 0.1 (3) | Hg1—Se2—C20—Co2 | −125.16 (14) |
Co1—C7—C8—C9 | 59.30 (18) | Hg1i—Se2—C20—Co2 | 143.88 (14) |
C6—C7—C8—Co1 | −59.17 (18) | C25—C21—C22—C23 | 0.0 (3) |
C7—C8—C9—C10 | 0.5 (3) | Co3—C21—C22—C23 | −59.1 (2) |
Co1—C8—C9—C10 | 59.57 (17) | C25—C21—C22—Co3 | 59.1 (2) |
C7—C8—C9—Co1 | −59.04 (18) | C21—C22—C23—C24 | 0.0 (3) |
C8—C9—C10—C6 | −1.0 (3) | Co3—C22—C23—C24 | −58.9 (2) |
Co1—C9—C10—C6 | 57.75 (17) | C21—C22—C23—Co3 | 59.0 (2) |
C8—C9—C10—Se1 | −179.32 (18) | C22—C23—C24—C25 | −0.1 (3) |
Co1—C9—C10—Se1 | −120.6 (2) | Co3—C23—C24—C25 | −59.8 (2) |
C8—C9—C10—Co1 | −58.71 (17) | C22—C23—C24—Co3 | 59.8 (2) |
C7—C6—C10—C9 | 1.0 (3) | C22—C21—C25—C24 | 0.0 (3) |
Co1—C6—C10—C9 | −58.30 (17) | Co3—C21—C25—C24 | 59.9 (2) |
C7—C6—C10—Se1 | 179.53 (17) | C22—C21—C25—Co3 | −59.9 (2) |
Co1—C6—C10—Se1 | 120.19 (17) | C23—C24—C25—C21 | 0.1 (4) |
C7—C6—C10—Co1 | 59.34 (18) | Co3—C24—C25—C21 | −60.5 (2) |
Hg1—Se1—C10—C9 | −8.8 (2) | C23—C24—C25—Co3 | 60.6 (2) |
Hg1—Se1—C10—C6 | 173.14 (19) | C30—C26—C27—C28 | −1.1 (3) |
Hg1—Se1—C10—Co1 | −100.68 (14) | Co3—C26—C27—C28 | 59.16 (19) |
C15—C11—C12—C13 | 0.3 (3) | C30—C26—C27—Co3 | −60.26 (17) |
Co2—C11—C12—C13 | −59.0 (2) | C26—C27—C28—C29 | −0.4 (3) |
C15—C11—C12—Co2 | 59.29 (19) | Co3—C27—C28—C29 | 59.5 (2) |
C11—C12—C13—C14 | −0.4 (3) | C26—C27—C28—Co3 | −59.92 (18) |
Co2—C12—C13—C14 | −59.9 (2) | C27—C28—C29—C30 | 1.8 (3) |
C11—C12—C13—Co2 | 59.48 (19) | Co3—C28—C29—C30 | 61.25 (18) |
C12—C13—C14—C15 | 0.4 (3) | C27—C28—C29—Co3 | −59.45 (19) |
Co2—C13—C14—C15 | −59.5 (2) | C27—C26—C30—C29 | 2.2 (3) |
C12—C13—C14—Co2 | 59.93 (19) | Co3—C26—C30—C29 | −56.42 (17) |
C13—C14—C15—C11 | −0.3 (3) | C27—C26—C30—Se3 | −177.39 (18) |
Co2—C14—C15—C11 | −59.51 (19) | Co3—C26—C30—Se3 | 124.0 (2) |
C13—C14—C15—Co2 | 59.3 (2) | C27—C26—C30—Co3 | 58.60 (17) |
C12—C11—C15—C14 | 0.0 (3) | C28—C29—C30—C26 | −2.4 (3) |
Co2—C11—C15—C14 | 59.3 (2) | Co3—C29—C30—C26 | 56.98 (17) |
C12—C11—C15—Co2 | −59.30 (19) | C28—C29—C30—Se3 | 177.18 (18) |
C20—C16—C17—C18 | −0.8 (3) | Co3—C29—C30—Se3 | −123.41 (17) |
Co2—C16—C17—C18 | 59.7 (2) | C28—C29—C30—Co3 | −59.42 (19) |
C20—C16—C17—Co2 | −60.48 (18) | Hg1—Se3—C30—C26 | −2.6 (2) |
C16—C17—C18—C19 | −0.4 (3) | Hg1—Se3—C30—C29 | 177.93 (19) |
Co2—C17—C18—C19 | 59.7 (2) | Hg1—Se3—C30—Co3 | 91.34 (16) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+2. |