Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023944/om2023sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023944/om2023Isup2.hkl |
CCDC reference: 613797
Key indicators
- Single-crystal X-ray study
- T = 165 K
- Mean (C-C) = 0.007 Å
- H-atom completeness 81%
- R factor = 0.033
- wR factor = 0.066
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.145 0.253 Tmin and Tmax expected: 0.058 0.151 RR = 1.485 Please check that your absorption correction is appropriate. CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.44 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.60 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.46 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.91 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N6 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O40 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O41 PLAT321_ALERT_2_C Check Hybridisation of C40 in Solvent/Ion .. ? PLAT321_ALERT_2_C Check Hybridisation of C41 in Solvent/Ion .. ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.52 Deg. O2 -O40 -O1 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.43 Deg. O3 -O41 -O2 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C O
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C84 H80 Hg3 N22 O10 Atom count from the _atom_site data: C84 H64 Hg3 N22 O10 ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.595 Tmax scaled 0.151 Tmin scaled 0.086 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C84 H80 Hg3 N22 O10 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 336.00 336.00 0.00 H 320.00 256.00 64.00 Hg 12.00 12.00 0.00 N 88.00 88.00 0.00 O 40.00 40.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2003; data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Hg3(C20H16N5)4](NO3)2·4CH4O | F(000) = 4168 |
Mr = 2143.34 | Dx = 1.754 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 999 reflections |
a = 26.285 (5) Å | θ = 3.2–26.4° |
b = 19.755 (4) Å | µ = 5.74 mm−1 |
c = 19.376 (4) Å | T = 165 K |
β = 126.24 (3)° | Prism, yellow |
V = 8115 (3) Å3 | 0.55 × 0.50 × 0.33 mm |
Z = 4 |
Bruker SMART 1000 diffractometer | 8318 independent reflections |
Radiation source: fine-focus sealed tube | 6461 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.052 |
ω scans | θmax = 26.4°, θmin = 3.2° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | h = −32→32 |
Tmin = 0.145, Tmax = 0.253 | k = −24→24 |
33142 measured reflections | l = −24→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.066 | H-atom parameters constrained |
S = 0.97 | w = 1/[σ2(Fo2) + (0.0264P)2] where P = (Fo2 + 2Fc2)/3 |
8318 reflections | (Δ/σ)max = 0.006 |
542 parameters | Δρmax = 1.09 e Å−3 |
0 restraints | Δρmin = −1.75 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Hg1 | 0.0000 | −0.177441 (12) | 0.2500 | 0.02208 (7) | |
Hg2 | 0.0000 | 0.055905 (12) | 0.2500 | 0.02167 (7) | |
Hg3 | 0.0000 | 0.275941 (12) | 0.2500 | 0.01788 (7) | |
N1 | 0.0759 (2) | −0.2662 (2) | 0.2992 (3) | 0.0374 (11) | |
N1A | −0.01204 (17) | 0.36481 (19) | 0.1579 (2) | 0.0269 (9) | |
N2 | 0.12162 (18) | −0.22458 (19) | 0.2312 (2) | 0.0244 (9) | |
N2A | −0.11536 (17) | 0.33158 (18) | 0.0384 (2) | 0.0218 (9) | |
N3 | 0.03385 (17) | −0.14694 (18) | 0.1794 (2) | 0.0193 (8) | |
N3A | −0.09376 (16) | 0.25344 (17) | 0.1508 (2) | 0.0171 (8) | |
N4 | −0.02641 (16) | −0.04366 (17) | 0.1163 (2) | 0.0199 (8) | |
N4A | −0.10706 (17) | 0.15451 (17) | 0.2112 (2) | 0.0192 (9) | |
N5 | −0.08361 (16) | −0.01277 (17) | 0.1652 (2) | 0.0174 (8) | |
N5A | −0.00916 (17) | 0.12594 (16) | 0.3331 (2) | 0.0191 (9) | |
C1 | 0.0753 (3) | −0.3157 (3) | 0.3460 (5) | 0.062 (2) | |
H1 | 0.0517 | −0.3092 | 0.3670 | 0.075* | |
C1A | 0.0343 (2) | 0.4111 (3) | 0.1914 (3) | 0.0385 (14) | |
H1A | 0.0731 | 0.4008 | 0.2423 | 0.046* | |
C2 | 0.1079 (3) | −0.3759 (3) | 0.3647 (4) | 0.0555 (18) | |
H2 | 0.1066 | −0.4085 | 0.3981 | 0.067* | |
C2A | 0.0273 (3) | 0.4727 (3) | 0.1544 (3) | 0.0384 (14) | |
H2A | 0.0605 | 0.5034 | 0.1802 | 0.046* | |
C3 | 0.1423 (2) | −0.3869 (2) | 0.3332 (4) | 0.0371 (14) | |
C3A | −0.0293 (2) | 0.4886 (2) | 0.0787 (3) | 0.0318 (12) | |
C4 | 0.1426 (2) | −0.3364 (2) | 0.2855 (3) | 0.0326 (13) | |
H4 | 0.1650 | −0.3426 | 0.2627 | 0.039* | |
C4A | −0.0766 (2) | 0.4409 (2) | 0.0428 (3) | 0.0287 (12) | |
H4A | −0.1152 | 0.4503 | −0.0089 | 0.034* | |
C5 | 0.1102 (2) | −0.2755 (2) | 0.2698 (3) | 0.0253 (11) | |
C5A | −0.0675 (2) | 0.3790 (2) | 0.0825 (3) | 0.0223 (11) | |
C6 | 0.1792 (3) | −0.4515 (3) | 0.3535 (4) | 0.0574 (18) | |
H6A | 0.1587 | −0.4875 | 0.3618 | 0.086* | |
H6B | 0.2211 | −0.4455 | 0.4048 | 0.086* | |
H6C | 0.1812 | −0.4628 | 0.3069 | 0.086* | |
C6A | −0.0369 (3) | 0.5563 (2) | 0.0367 (4) | 0.0501 (16) | |
H6A1 | −0.0323 | 0.5503 | −0.0085 | 0.075* | |
H6A2 | −0.0052 | 0.5871 | 0.0785 | 0.075* | |
H6A3 | −0.0779 | 0.5745 | 0.0136 | 0.075* | |
C7 | 0.0902 (2) | −0.1699 (2) | 0.1970 (3) | 0.0217 (11) | |
C7A | −0.1249 (2) | 0.2784 (2) | 0.0677 (3) | 0.0189 (10) | |
C8 | 0.1132 (2) | −0.1178 (2) | 0.1663 (3) | 0.0205 (10) | |
C8A | −0.1769 (2) | 0.2313 (2) | 0.0105 (3) | 0.0213 (10) | |
C9 | 0.1673 (2) | −0.1151 (2) | 0.1710 (3) | 0.0284 (12) | |
H9 | 0.1967 | −0.1501 | 0.1953 | 0.034* | |
C9A | −0.2218 (2) | 0.2328 (3) | −0.0771 (3) | 0.0290 (11) | |
H9A | −0.2224 | 0.2671 | −0.1104 | 0.035* | |
C10 | 0.1762 (2) | −0.0582 (3) | 0.1378 (3) | 0.0329 (13) | |
H10 | 0.2125 | −0.0547 | 0.1401 | 0.039* | |
C10A | −0.2663 (2) | 0.1807 (2) | −0.1138 (3) | 0.0328 (13) | |
H10A | −0.2966 | 0.1798 | −0.1728 | 0.039* | |
C11 | 0.1321 (2) | −0.0061 (3) | 0.1012 (3) | 0.0322 (12) | |
H11 | 0.1391 | 0.0312 | 0.0786 | 0.039* | |
C11A | −0.2662 (2) | 0.1311 (2) | −0.0643 (3) | 0.0340 (13) | |
H11A | −0.2968 | 0.0975 | −0.0905 | 0.041* | |
C12 | 0.0781 (2) | −0.0086 (2) | 0.0976 (3) | 0.0262 (11) | |
H12 | 0.0488 | 0.0264 | 0.0739 | 0.031* | |
C12A | −0.2217 (2) | 0.1297 (2) | 0.0234 (3) | 0.0264 (11) | |
H12A | −0.2219 | 0.0961 | 0.0569 | 0.032* | |
C13 | 0.0697 (2) | −0.0659 (2) | 0.1310 (3) | 0.0184 (10) | |
C13A | −0.1766 (2) | 0.1809 (2) | 0.0594 (3) | 0.0225 (11) | |
C14 | 0.0193 (2) | −0.0837 (2) | 0.1395 (3) | 0.0183 (10) | |
C14A | −0.1229 (2) | 0.1940 (2) | 0.1489 (3) | 0.0182 (10) | |
C15 | −0.13338 (19) | −0.0180 (2) | 0.1677 (3) | 0.0184 (10) | |
H15 | −0.1388 | 0.0146 | 0.1975 | 0.022* | |
C15A | 0.0377 (2) | 0.1337 (2) | 0.4162 (3) | 0.0247 (11) | |
H15A | 0.0717 | 0.1040 | 0.4417 | 0.030* | |
C16 | −0.1766 (2) | −0.0695 (2) | 0.1279 (3) | 0.0226 (11) | |
H16 | −0.2108 | −0.0714 | 0.1304 | 0.027* | |
C16A | 0.0377 (2) | 0.1836 (2) | 0.4656 (3) | 0.0255 (11) | |
H16A | 0.0714 | 0.1876 | 0.5231 | 0.031* | |
C17 | −0.1686 (2) | −0.1185 (2) | 0.0841 (3) | 0.0245 (11) | |
C17A | −0.0128 (2) | 0.2280 (2) | 0.4289 (3) | 0.0259 (11) | |
C18 | −0.1179 (2) | −0.1124 (2) | 0.0804 (3) | 0.0213 (11) | |
H18 | −0.1119 | −0.1441 | 0.0503 | 0.026* | |
C18A | −0.0615 (2) | 0.2197 (2) | 0.3426 (3) | 0.0233 (11) | |
H18A | −0.0962 | 0.2485 | 0.3159 | 0.028* | |
C19 | −0.0755 (2) | −0.0587 (2) | 0.1221 (3) | 0.0184 (10) | |
C19A | −0.0583 (2) | 0.1686 (2) | 0.2962 (3) | 0.0183 (10) | |
C20 | −0.2138 (2) | −0.1764 (2) | 0.0414 (3) | 0.0348 (13) | |
H20A | −0.2198 | −0.1970 | 0.0810 | 0.052* | |
H20B | −0.1970 | −0.2093 | 0.0234 | 0.052* | |
H20C | −0.2535 | −0.1601 | −0.0074 | 0.052* | |
C20A | −0.0140 (3) | 0.2827 (3) | 0.4815 (3) | 0.0409 (15) | |
H20D | −0.0292 | 0.2644 | 0.5121 | 0.061* | |
H20E | −0.0414 | 0.3185 | 0.4447 | 0.061* | |
H20F | 0.0279 | 0.3001 | 0.5215 | 0.061* | |
N6 | 0.3285 (2) | −0.0977 (3) | 0.3344 (3) | 0.0530 (14) | |
O1 | 0.3477 (2) | −0.1471 (3) | 0.3191 (3) | 0.0901 (18) | |
O2 | 0.3121 (2) | −0.1032 (3) | 0.3827 (3) | 0.0888 (17) | |
O3 | 0.3275 (2) | −0.0426 (3) | 0.3054 (4) | 0.105 (2) | |
C40 | 0.3059 (4) | −0.2905 (4) | 0.3660 (5) | 0.085 (3) | |
O40 | 0.3407 (2) | −0.2470 (3) | 0.4391 (3) | 0.0823 (15) | |
C41 | 0.2550 (4) | 0.0936 (3) | 0.3046 (5) | 0.085 (3) | |
O41 | 0.2585 (3) | 0.0400 (3) | 0.3531 (4) | 0.0954 (18) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Hg1 | 0.02581 (15) | 0.01864 (13) | 0.03105 (17) | 0.000 | 0.02190 (14) | 0.000 |
Hg2 | 0.01963 (14) | 0.01255 (12) | 0.02745 (15) | 0.000 | 0.01095 (12) | 0.000 |
Hg3 | 0.01165 (13) | 0.01850 (12) | 0.01461 (14) | 0.000 | 0.00288 (11) | 0.000 |
N1 | 0.043 (3) | 0.024 (2) | 0.061 (3) | 0.013 (2) | 0.039 (3) | 0.015 (2) |
N1A | 0.017 (2) | 0.030 (2) | 0.021 (2) | −0.0076 (18) | 0.0040 (19) | 0.0025 (19) |
N2 | 0.027 (2) | 0.022 (2) | 0.030 (2) | 0.0029 (18) | 0.020 (2) | −0.0019 (19) |
N2A | 0.016 (2) | 0.027 (2) | 0.018 (2) | 0.0019 (16) | 0.0074 (18) | 0.0026 (17) |
N3 | 0.025 (2) | 0.0192 (19) | 0.020 (2) | −0.0007 (17) | 0.0161 (19) | −0.0031 (17) |
N3A | 0.014 (2) | 0.0181 (19) | 0.014 (2) | −0.0005 (15) | 0.0053 (17) | −0.0005 (15) |
N4 | 0.019 (2) | 0.0185 (19) | 0.023 (2) | −0.0027 (17) | 0.0129 (18) | 0.0002 (17) |
N4A | 0.014 (2) | 0.0159 (19) | 0.022 (2) | 0.0003 (16) | 0.0076 (19) | −0.0013 (17) |
N5 | 0.016 (2) | 0.0163 (18) | 0.018 (2) | 0.0029 (16) | 0.0090 (18) | 0.0038 (16) |
N5A | 0.019 (2) | 0.0145 (19) | 0.024 (2) | 0.0002 (16) | 0.013 (2) | 0.0012 (17) |
C1 | 0.070 (5) | 0.046 (4) | 0.111 (6) | 0.031 (3) | 0.076 (5) | 0.042 (4) |
C1A | 0.026 (3) | 0.040 (3) | 0.030 (3) | −0.007 (3) | 0.006 (3) | 0.008 (3) |
C2 | 0.066 (5) | 0.034 (3) | 0.087 (5) | 0.018 (3) | 0.056 (4) | 0.029 (3) |
C2A | 0.042 (3) | 0.032 (3) | 0.037 (3) | −0.015 (3) | 0.020 (3) | 0.000 (3) |
C3 | 0.031 (3) | 0.019 (3) | 0.047 (4) | 0.007 (2) | 0.015 (3) | 0.000 (2) |
C3A | 0.044 (3) | 0.026 (3) | 0.035 (3) | 0.004 (2) | 0.029 (3) | 0.002 (2) |
C4 | 0.033 (3) | 0.026 (3) | 0.037 (3) | 0.007 (2) | 0.020 (3) | −0.004 (2) |
C4A | 0.029 (3) | 0.030 (3) | 0.024 (3) | 0.006 (2) | 0.014 (2) | 0.010 (2) |
C5 | 0.019 (3) | 0.022 (2) | 0.033 (3) | 0.001 (2) | 0.015 (2) | −0.006 (2) |
C5A | 0.023 (3) | 0.023 (2) | 0.022 (3) | 0.005 (2) | 0.014 (2) | 0.004 (2) |
C6 | 0.055 (4) | 0.033 (3) | 0.064 (5) | 0.022 (3) | 0.025 (4) | 0.004 (3) |
C6A | 0.071 (5) | 0.031 (3) | 0.058 (4) | 0.005 (3) | 0.043 (4) | 0.012 (3) |
C7 | 0.019 (3) | 0.027 (3) | 0.020 (3) | −0.005 (2) | 0.012 (2) | −0.009 (2) |
C7A | 0.012 (2) | 0.025 (2) | 0.015 (2) | 0.0034 (19) | 0.006 (2) | −0.003 (2) |
C8 | 0.020 (3) | 0.027 (2) | 0.016 (3) | −0.004 (2) | 0.011 (2) | −0.007 (2) |
C8A | 0.015 (2) | 0.026 (2) | 0.016 (2) | 0.003 (2) | 0.005 (2) | −0.005 (2) |
C9 | 0.022 (3) | 0.038 (3) | 0.032 (3) | −0.004 (2) | 0.019 (3) | −0.010 (2) |
C9A | 0.024 (3) | 0.034 (3) | 0.023 (3) | 0.007 (2) | 0.011 (2) | −0.002 (2) |
C10 | 0.027 (3) | 0.047 (3) | 0.033 (3) | −0.012 (3) | 0.022 (3) | −0.005 (3) |
C10A | 0.018 (3) | 0.040 (3) | 0.022 (3) | 0.006 (2) | 0.001 (2) | −0.013 (2) |
C11 | 0.033 (3) | 0.040 (3) | 0.027 (3) | −0.012 (2) | 0.020 (3) | −0.001 (2) |
C11A | 0.020 (3) | 0.027 (3) | 0.036 (3) | −0.001 (2) | 0.006 (3) | −0.015 (3) |
C12 | 0.025 (3) | 0.033 (3) | 0.021 (3) | −0.006 (2) | 0.014 (2) | 0.000 (2) |
C12A | 0.020 (3) | 0.021 (2) | 0.030 (3) | 0.000 (2) | 0.010 (2) | −0.009 (2) |
C13 | 0.019 (2) | 0.025 (2) | 0.012 (2) | −0.0074 (19) | 0.009 (2) | −0.0056 (18) |
C13A | 0.014 (2) | 0.021 (2) | 0.025 (3) | 0.0032 (19) | 0.007 (2) | −0.009 (2) |
C14 | 0.020 (3) | 0.019 (2) | 0.017 (3) | −0.008 (2) | 0.011 (2) | −0.009 (2) |
C14A | 0.012 (2) | 0.017 (2) | 0.021 (3) | −0.0005 (19) | 0.007 (2) | −0.006 (2) |
C15 | 0.016 (2) | 0.018 (2) | 0.021 (3) | 0.0047 (19) | 0.011 (2) | 0.003 (2) |
C15A | 0.021 (3) | 0.022 (2) | 0.026 (3) | 0.000 (2) | 0.012 (2) | 0.007 (2) |
C16 | 0.015 (2) | 0.027 (3) | 0.027 (3) | 0.0016 (19) | 0.013 (2) | 0.005 (2) |
C16A | 0.029 (3) | 0.029 (3) | 0.017 (3) | 0.000 (2) | 0.012 (2) | 0.004 (2) |
C17 | 0.015 (3) | 0.025 (2) | 0.021 (3) | −0.005 (2) | 0.004 (2) | 0.004 (2) |
C17A | 0.028 (3) | 0.029 (2) | 0.025 (3) | −0.002 (2) | 0.018 (2) | −0.001 (2) |
C18 | 0.020 (3) | 0.019 (2) | 0.021 (3) | −0.0031 (19) | 0.010 (2) | −0.007 (2) |
C18A | 0.020 (3) | 0.022 (2) | 0.032 (3) | 0.005 (2) | 0.017 (2) | 0.001 (2) |
C19 | 0.015 (2) | 0.016 (2) | 0.018 (2) | 0.0029 (19) | 0.007 (2) | 0.0039 (19) |
C19A | 0.017 (2) | 0.020 (2) | 0.018 (3) | −0.0014 (19) | 0.011 (2) | 0.0028 (19) |
C20 | 0.033 (3) | 0.029 (3) | 0.039 (3) | −0.013 (2) | 0.019 (3) | −0.008 (2) |
C20A | 0.049 (4) | 0.045 (4) | 0.031 (3) | 0.004 (3) | 0.025 (3) | −0.008 (3) |
N6 | 0.025 (3) | 0.067 (4) | 0.041 (3) | 0.010 (3) | 0.005 (3) | −0.005 (3) |
O1 | 0.074 (4) | 0.103 (4) | 0.067 (4) | 0.029 (3) | 0.027 (3) | −0.022 (3) |
O2 | 0.058 (3) | 0.156 (5) | 0.070 (4) | −0.004 (3) | 0.048 (3) | −0.017 (4) |
O3 | 0.062 (4) | 0.103 (5) | 0.128 (5) | 0.022 (3) | 0.044 (4) | 0.057 (4) |
C40 | 0.086 (6) | 0.103 (7) | 0.072 (6) | −0.037 (5) | 0.049 (5) | −0.022 (5) |
O40 | 0.077 (4) | 0.100 (4) | 0.067 (3) | −0.009 (3) | 0.041 (3) | 0.017 (3) |
C41 | 0.118 (7) | 0.039 (4) | 0.070 (5) | −0.025 (4) | 0.041 (5) | 0.008 (4) |
O41 | 0.096 (4) | 0.093 (4) | 0.123 (5) | −0.014 (3) | 0.079 (4) | −0.027 (4) |
Hg1—N3i | 2.114 (4) | C7A—C8A | 1.472 (6) |
Hg1—N3 | 2.114 (4) | C8—C9 | 1.371 (6) |
Hg1—N1i | 2.391 (4) | C8—C13 | 1.379 (6) |
Hg1—N1 | 2.391 (4) | C8A—C13A | 1.371 (6) |
Hg2—N5A | 2.241 (4) | C8A—C9A | 1.381 (6) |
Hg2—N5Ai | 2.241 (4) | C9—C10 | 1.381 (6) |
Hg2—N5 | 2.258 (4) | C9—H9 | 0.9300 |
Hg2—N5i | 2.258 (4) | C9A—C10A | 1.395 (6) |
Hg3—N3A | 2.089 (3) | C9A—H9A | 0.9300 |
Hg3—N3Ai | 2.089 (4) | C10—C11 | 1.391 (7) |
Hg3—N1Ai | 2.388 (4) | C10—H10 | 0.9300 |
Hg3—N1A | 2.388 (4) | C10A—C11A | 1.370 (7) |
N1—C5 | 1.333 (6) | C10A—H10A | 0.9300 |
N1—C1 | 1.340 (6) | C11—C12 | 1.380 (6) |
N1A—C1A | 1.344 (6) | C11—H11 | 0.9300 |
N1A—C5A | 1.348 (6) | C11A—C12A | 1.381 (7) |
N2—C7 | 1.281 (5) | C11A—H11A | 0.9300 |
N2—C5 | 1.388 (6) | C12—C13 | 1.386 (6) |
N2A—C7A | 1.287 (5) | C12—H12 | 0.9300 |
N2A—C5A | 1.386 (6) | C12A—C13A | 1.392 (6) |
N3—C7 | 1.384 (5) | C12A—H12A | 0.9300 |
N3—C14 | 1.398 (5) | C13—C14 | 1.471 (6) |
N3A—C14A | 1.389 (5) | C13A—C14A | 1.475 (6) |
N3A—C7A | 1.395 (5) | C15—C16 | 1.373 (6) |
N4—C14 | 1.277 (5) | C15—H15 | 0.9300 |
N4—C19 | 1.392 (5) | C15A—C16A | 1.373 (6) |
N4A—C14A | 1.283 (5) | C15A—H15A | 0.9300 |
N4A—C19A | 1.391 (6) | C16—C17 | 1.383 (6) |
N5—C19 | 1.333 (5) | C16—H16 | 0.9300 |
N5—C15 | 1.341 (5) | C16A—C17A | 1.386 (6) |
N5A—C15A | 1.338 (6) | C16A—H16A | 0.9300 |
N5A—C19A | 1.341 (5) | C17—C18 | 1.384 (6) |
C1—C2 | 1.383 (7) | C17—C20 | 1.496 (6) |
C1—H1 | 0.9300 | C17A—C18A | 1.390 (6) |
C1A—C2A | 1.368 (7) | C17A—C20A | 1.498 (6) |
C1A—H1A | 0.9300 | C18—C19 | 1.398 (6) |
C2—C3 | 1.375 (7) | C18—H18 | 0.9300 |
C2—H2 | 0.9300 | C18A—C19A | 1.387 (6) |
C2A—C3A | 1.372 (7) | C18A—H18A | 0.9300 |
C2A—H2A | 0.9300 | C20—H20A | 0.9600 |
C3—C4 | 1.362 (7) | C20—H20B | 0.9600 |
C3—C6 | 1.508 (6) | C20—H20C | 0.9600 |
C3A—C4A | 1.376 (7) | C20A—H20D | 0.9600 |
C3A—C6A | 1.518 (6) | C20A—H20E | 0.9600 |
C4—C5 | 1.399 (6) | C20A—H20F | 0.9600 |
C4—H4 | 0.9300 | N6—O1 | 1.211 (6) |
C4A—C5A | 1.388 (6) | N6—O3 | 1.218 (7) |
C4A—H4A | 0.9300 | N6—O2 | 1.245 (6) |
C6—H6A | 0.9600 | O1—O40 | 3.137 (7) |
C6—H6B | 0.9600 | O2—O40 | 2.976 (8) |
C6—H6C | 0.9600 | O2—O41 | 3.060 (8) |
C6A—H6A1 | 0.9600 | O3—O41 | 2.967 (8) |
C6A—H6A2 | 0.9600 | C40—O40 | 1.432 (8) |
C6A—H6A3 | 0.9600 | C41—O41 | 1.384 (8) |
C7—C8 | 1.485 (6) | ||
N3i—Hg1—N3 | 146.87 (19) | C9A—C8A—C7A | 130.6 (5) |
N3i—Hg1—N1i | 83.99 (14) | C8—C9—C10 | 117.0 (5) |
N3—Hg1—N1i | 121.52 (14) | C8—C9—H9 | 121.5 |
N3i—Hg1—N1 | 121.52 (14) | C10—C9—H9 | 121.5 |
N3—Hg1—N1 | 83.99 (14) | C8A—C9A—C10A | 117.5 (5) |
N1i—Hg1—N1 | 85.7 (2) | C8A—C9A—H9A | 121.2 |
N5A—Hg2—N5Ai | 103.75 (17) | C10A—C9A—H9A | 121.2 |
N5A—Hg2—N5 | 114.95 (13) | C9—C10—C11 | 121.4 (5) |
N5Ai—Hg2—N5 | 108.66 (13) | C9—C10—H10 | 119.3 |
N5A—Hg2—N5i | 108.66 (13) | C11—C10—H10 | 119.3 |
N5Ai—Hg2—N5i | 114.95 (13) | C11A—C10A—C9A | 121.0 (5) |
N5—Hg2—N5i | 106.16 (17) | C11A—C10A—H10A | 119.5 |
N3A—Hg3—N3Ai | 155.43 (18) | C9A—C10A—H10A | 119.5 |
N3A—Hg3—N1Ai | 114.04 (13) | C12—C11—C10 | 121.4 (5) |
N3Ai—Hg3—N1Ai | 84.58 (13) | C12—C11—H11 | 119.3 |
N3A—Hg3—N1A | 84.58 (13) | C10—C11—H11 | 119.3 |
N3Ai—Hg3—N1A | 114.04 (13) | C10A—C11A—C12A | 121.7 (5) |
N1Ai—Hg3—N1A | 85.35 (19) | C10A—C11A—H11A | 119.1 |
C5—N1—C1 | 118.0 (4) | C12A—C11A—H11A | 119.1 |
C5—N1—Hg1 | 123.2 (3) | C11—C12—C13 | 116.7 (4) |
C1—N1—Hg1 | 117.6 (3) | C11—C12—H12 | 121.6 |
C1A—N1A—C5A | 118.2 (4) | C13—C12—H12 | 121.6 |
C1A—N1A—Hg3 | 117.2 (3) | C11A—C12A—C13A | 117.0 (5) |
C5A—N1A—Hg3 | 122.9 (3) | C11A—C12A—H12A | 121.5 |
C7—N2—C5 | 127.7 (4) | C13A—C12A—H12A | 121.5 |
C7A—N2A—C5A | 128.5 (4) | C8—C13—C12 | 121.6 (4) |
C7—N3—C14 | 109.5 (4) | C8—C13—C14 | 107.8 (4) |
C7—N3—Hg1 | 123.0 (3) | C12—C13—C14 | 130.5 (4) |
C14—N3—Hg1 | 122.0 (3) | C8A—C13A—C12A | 121.8 (5) |
C14A—N3A—C7A | 109.3 (4) | C8A—C13A—C14A | 107.1 (4) |
C14A—N3A—Hg3 | 122.4 (3) | C12A—C13A—C14A | 131.1 (5) |
C7A—N3A—Hg3 | 123.7 (3) | N4—C14—N3 | 129.9 (4) |
C14—N4—C19 | 124.3 (4) | N4—C14—C13 | 122.4 (4) |
C14A—N4A—C19A | 123.5 (4) | N3—C14—C13 | 107.7 (4) |
C19—N5—C15 | 119.4 (4) | N4A—C14A—N3A | 128.5 (4) |
C19—N5—Hg2 | 114.7 (3) | N4A—C14A—C13A | 123.5 (4) |
C15—N5—Hg2 | 124.8 (3) | N3A—C14A—C13A | 108.0 (4) |
C15A—N5A—C19A | 118.7 (4) | N5—C15—C16 | 122.5 (4) |
C15A—N5A—Hg2 | 121.5 (3) | N5—C15—H15 | 118.8 |
C19A—N5A—Hg2 | 118.9 (3) | C16—C15—H15 | 118.8 |
N1—C1—C2 | 123.5 (5) | N5A—C15A—C16A | 122.9 (4) |
N1—C1—H1 | 118.3 | N5A—C15A—H15A | 118.6 |
C2—C1—H1 | 118.3 | C16A—C15A—H15A | 118.6 |
N1A—C1A—C2A | 123.2 (5) | C15—C16—C17 | 119.2 (4) |
N1A—C1A—H1A | 118.4 | C15—C16—H16 | 120.4 |
C2A—C1A—H1A | 118.4 | C17—C16—H16 | 120.4 |
C3—C2—C1 | 119.2 (5) | C15A—C16A—C17A | 119.4 (5) |
C3—C2—H2 | 120.4 | C15A—C16A—H16A | 120.3 |
C1—C2—H2 | 120.4 | C17A—C16A—H16A | 120.3 |
C1A—C2A—C3A | 119.3 (5) | C16—C17—C18 | 118.1 (4) |
C1A—C2A—H2A | 120.4 | C16—C17—C20 | 121.1 (4) |
C3A—C2A—H2A | 120.4 | C18—C17—C20 | 120.8 (4) |
C4—C3—C2 | 117.0 (5) | C16A—C17A—C18A | 117.6 (4) |
C4—C3—C6 | 122.5 (5) | C16A—C17A—C20A | 120.4 (4) |
C2—C3—C6 | 120.5 (5) | C18A—C17A—C20A | 122.0 (4) |
C2A—C3A—C4A | 118.0 (5) | C17—C18—C19 | 119.9 (4) |
C2A—C3A—C6A | 119.3 (5) | C17—C18—H18 | 120.0 |
C4A—C3A—C6A | 122.7 (5) | C19—C18—H18 | 120.0 |
C3—C4—C5 | 122.0 (5) | C19A—C18A—C17A | 120.1 (4) |
C3—C4—H4 | 119.0 | C19A—C18A—H18A | 120.0 |
C5—C4—H4 | 119.0 | C17A—C18A—H18A | 120.0 |
C3A—C4A—C5A | 120.9 (5) | N5—C19—N4 | 113.8 (4) |
C3A—C4A—H4A | 119.5 | N5—C19—C18 | 120.8 (4) |
C5A—C4A—H4A | 119.5 | N4—C19—C18 | 125.1 (4) |
N1—C5—N2 | 123.0 (4) | N5A—C19A—C18A | 121.3 (4) |
N1—C5—C4 | 120.3 (5) | N5A—C19A—N4A | 115.4 (4) |
N2—C5—C4 | 116.3 (4) | C18A—C19A—N4A | 123.1 (4) |
N1A—C5A—N2A | 122.2 (4) | C17—C20—H20A | 109.5 |
N1A—C5A—C4A | 120.4 (4) | C17—C20—H20B | 109.5 |
N2A—C5A—C4A | 117.2 (4) | H20A—C20—H20B | 109.5 |
C3—C6—H6A | 109.5 | C17—C20—H20C | 109.5 |
C3—C6—H6B | 109.5 | H20A—C20—H20C | 109.5 |
H6A—C6—H6B | 109.5 | H20B—C20—H20C | 109.5 |
C3—C6—H6C | 109.5 | C17A—C20A—H20D | 109.5 |
H6A—C6—H6C | 109.5 | C17A—C20A—H20E | 109.5 |
H6B—C6—H6C | 109.5 | H20D—C20A—H20E | 109.5 |
C3A—C6A—H6A1 | 109.5 | C17A—C20A—H20F | 109.5 |
C3A—C6A—H6A2 | 109.5 | H20D—C20A—H20F | 109.5 |
H6A1—C6A—H6A2 | 109.5 | H20E—C20A—H20F | 109.5 |
C3A—C6A—H6A3 | 109.5 | O1—N6—O3 | 120.3 (7) |
H6A1—C6A—H6A3 | 109.5 | O1—N6—O2 | 119.5 (7) |
H6A2—C6A—H6A3 | 109.5 | O3—N6—O2 | 120.1 (7) |
N2—C7—N3 | 132.3 (4) | N6—O1—O40 | 96.3 (5) |
N2—C7—C8 | 120.0 (4) | N6—O2—O40 | 103.6 (4) |
N3—C7—C8 | 107.7 (4) | N6—O2—O41 | 96.1 (4) |
N2A—C7A—N3A | 131.5 (4) | O40—O2—O41 | 159.9 (2) |
N2A—C7A—C8A | 121.3 (4) | N6—O3—O41 | 101.4 (5) |
N3A—C7A—C8A | 107.2 (4) | C40—O40—O2 | 109.6 (4) |
C9—C8—C13 | 121.9 (4) | C40—O40—O1 | 85.9 (4) |
C9—C8—C7 | 130.7 (4) | O2—O40—O1 | 40.52 (13) |
C13—C8—C7 | 107.3 (4) | C41—O41—O3 | 90.9 (4) |
C13A—C8A—C9A | 121.0 (4) | C41—O41—O2 | 132.3 (5) |
C13A—C8A—C7A | 108.4 (4) | O3—O41—O2 | 41.43 (15) |
Symmetry code: (i) −x, y, −z+1/2. |
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