The title compound, [Mn(C2H6OS)6](ClO4)2, comprises discrete [Mn(DMSO)6]2+ cations (DMSO is dimethyl sulfoxide) and perchlorate anions, all of which lie on crystallographic twofold axes. The O atoms of six DMSO molecules are bonded to the MnII ion in a distorted octahedral geometry.
Supporting information
CCDC reference: 624163
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (l-O) = 0.009 Å
- Disorder in main residue
- R factor = 0.044
- wR factor = 0.116
- Data-to-parameter ratio = 17.5
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O3
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C11
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Mn
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1A
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1A
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1B
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1
PLAT301_ALERT_3_C Main Residue Disorder ......................... 14.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 29.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact O22 .. C21 .. 2.92 Ang.
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.25 Ratio
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.17
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.48
From the CIF: _reflns_number_total 3532
Count of symmetry unique reflns 1880
Completeness (_total/calc) 187.87%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1652
Fraction of Friedel pairs measured 0.879
Are heavy atom types Z>Si present yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem
3 ALERT level B = Potentially serious problem
14 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
11 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
5 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO (Otwinowski & Minor 1997) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Hexakis(dimethyl sulfoxide)manganese(II) bis(perchlorate)
top
Crystal data top
[Mn(C2H6OS)6](ClO4)2 | F(000) = 3000 |
Mr = 722.61 | Dx = 1.508 Mg m−3 |
Orthorhombic, Fdd2 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: F 2 -2d | Cell parameters from 2009 reflections |
a = 25.4415 (6) Å | θ = 1.0–27.5° |
b = 12.4043 (3) Å | µ = 1.03 mm−1 |
c = 20.1696 (5) Å | T = 293 K |
V = 6365.2 (3) Å3 | Prism, colourless |
Z = 8 | 0.18 × 0.18 × 0.10 mm |
Data collection top
Nonius KappaCCD diffractometer | 2777 reflections with I > 2σ(I) |
φ and ω scans | Rint = 0.06 |
Absorption correction: multi-scan (DENZO and SCALEPACK; Otwinowski & Minor, 1997) | θmax = 27.5°, θmin = 1.6° |
Tmin = 0.837, Tmax = 0.904 | h = −32→32 |
3664 measured reflections | k = −16→16 |
3532 independent reflections | l = −25→26 |
Refinement top
Refinement on F2 | w = 1/[σ2(Fo2) + (0.0588P)2 + 7.9989P] where P = (Fo2 + 2Fc2)/3 |
Least-squares matrix: full | (Δ/σ)max = 0.001 |
R[F2 > 2σ(F2)] = 0.044 | Δρmax = 0.35 e Å−3 |
wR(F2) = 0.116 | Δρmin = −0.28 e Å−3 |
S = 1.03 | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
3532 reflections | Extinction coefficient: 0.00036 (8) |
202 parameters | Absolute structure: Flack (1983), 1655 Friedel pairs |
14 restraints | Absolute structure parameter: 0.00 (17) |
H-atom parameters constrained | |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Mn | 0 | 0 | 0.99995 (3) | 0.04027 (19) | |
S1A | 0.08479 (7) | 0.07440 (15) | 1.12465 (10) | 0.0675 (7) | 0.639 (4) |
O1A | 0.0468 (4) | 0.0919 (8) | 1.0689 (6) | 0.079 (3) | 0.639 (4) |
S1B | 0.08203 (12) | 0.1541 (3) | 1.09248 (15) | 0.0597 (11) | 0.361 (4) |
O1B | 0.0383 (8) | 0.0577 (13) | 1.0877 (9) | 0.063 (3) | 0.361 (4) |
C11 | 0.1456 (2) | 0.0969 (7) | 1.0897 (4) | 0.108 (2) | |
H11A | 0.1537 | 0.0396 | 1.0594 | 0.163* | 0.639 (4) |
H11B | 0.1718 | 0.0992 | 1.124 | 0.163* | 0.639 (4) |
H11C | 0.1453 | 0.1643 | 1.0664 | 0.163* | 0.639 (4) |
H11D | 0.1601 | 0.1625 | 1.1071 | 0.163* | 0.361 (4) |
H11E | 0.142 | 0.1029 | 1.0425 | 0.163* | 0.361 (4) |
H11F | 0.1685 | 0.0378 | 1.1001 | 0.163* | 0.361 (4) |
C12 | 0.0782 (2) | 0.1858 (5) | 1.1769 (3) | 0.0841 (16) | |
H12A | 0.045 | 0.1822 | 1.1995 | 0.126* | 0.639 (4) |
H12B | 0.0798 | 0.2508 | 1.1511 | 0.126* | 0.639 (4) |
H12C | 0.1062 | 0.1858 | 1.2088 | 0.126* | 0.639 (4) |
H12D | 0.109 | 0.2303 | 1.1734 | 0.126* | 0.361 (4) |
H12E | 0.0742 | 0.1617 | 1.2218 | 0.126* | 0.361 (4) |
H12F | 0.0478 | 0.2267 | 1.1641 | 0.126* | 0.361 (4) |
O2 | −0.05341 (11) | 0.1375 (2) | 1.00102 (17) | 0.0632 (8) | |
S2 | −0.04336 (4) | 0.23726 (8) | 1.04303 (6) | 0.0561 (3) | |
C21 | −0.0801 (3) | 0.2165 (6) | 1.1166 (3) | 0.0914 (17) | |
H21A | −0.1147 | 0.1916 | 1.1054 | 0.137* | |
H21B | −0.0826 | 0.2831 | 1.1406 | 0.137* | |
H21C | −0.0628 | 0.1636 | 1.1436 | 0.137* | |
C22 | −0.0825 (2) | 0.3391 (4) | 1.0054 (3) | 0.0828 (15) | |
H22A | −0.0668 | 0.3604 | 0.9641 | 0.124* | |
H22B | −0.0845 | 0.4004 | 1.0344 | 0.124* | |
H22C | −0.1172 | 0.3116 | 0.9975 | 0.124* | |
O3 | −0.04934 (14) | −0.0774 (3) | 0.9263 (2) | 0.0972 (14) | |
S3 | −0.03765 (4) | −0.18174 (11) | 0.89162 (7) | 0.0752 (4) | |
C31 | −0.0755 (3) | −0.2799 (6) | 0.9306 (3) | 0.101 (2) | |
H31A | −0.0625 | −0.2916 | 0.9747 | 0.151* | |
H31B | −0.0735 | −0.346 | 0.9059 | 0.151* | |
H31C | −0.1114 | −0.2564 | 0.9327 | 0.151* | |
C32 | −0.0753 (3) | −0.1754 (6) | 0.8166 (3) | 0.112 (2) | |
H32A | −0.1116 | −0.1625 | 0.8272 | 0.168* | |
H32B | −0.0722 | −0.2424 | 0.7932 | 0.168* | |
H32C | −0.0624 | −0.1178 | 0.7893 | 0.168* | |
Cl1 | 0.25 | 0.75 | 1.06365 (10) | 0.0769 (5) | |
O11 | 0.2828 (2) | 0.8142 (5) | 1.0247 (4) | 0.160 (3) | |
O12 | 0.2813 (3) | 0.6848 (9) | 1.0998 (6) | 0.241 (6) | |
Cl2 | 0.25 | 0.25 | 0.91013 (14) | 0.0876 (6) | |
O21 | 0.2241 (5) | 0.1985 (13) | 0.8528 (6) | 0.172 (6) | 0.5 |
O22 | 0.2236 (8) | 0.3448 (10) | 0.9203 (7) | 0.160 (6) | 0.5 |
O23 | 0.2323 (8) | 0.1770 (13) | 0.9640 (7) | 0.218 (9) | 0.5 |
O24 | 0.3004 (3) | 0.2488 (18) | 0.9039 (10) | 0.263 (15) | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn | 0.0336 (3) | 0.0410 (4) | 0.0461 (4) | −0.0024 (3) | 0 | 0 |
S1A | 0.0661 (11) | 0.0622 (12) | 0.0741 (13) | 0.0055 (8) | −0.0258 (9) | −0.0071 (9) |
O1A | 0.078 (5) | 0.065 (6) | 0.095 (8) | −0.009 (4) | −0.048 (5) | −0.011 (4) |
S1B | 0.0599 (17) | 0.061 (2) | 0.0584 (19) | −0.0044 (13) | −0.0152 (13) | 0.0035 (14) |
O1B | 0.068 (7) | 0.059 (9) | 0.063 (8) | −0.020 (6) | −0.021 (5) | 0.004 (6) |
C11 | 0.077 (4) | 0.152 (6) | 0.096 (5) | 0.018 (4) | −0.010 (3) | −0.034 (4) |
C12 | 0.071 (3) | 0.103 (4) | 0.078 (3) | −0.005 (3) | −0.009 (3) | −0.030 (3) |
O2 | 0.0564 (15) | 0.0599 (16) | 0.0732 (19) | 0.0178 (13) | −0.0158 (14) | −0.0232 (15) |
S2 | 0.0474 (5) | 0.0533 (5) | 0.0677 (7) | 0.0047 (4) | −0.0021 (4) | −0.0122 (5) |
C21 | 0.108 (4) | 0.085 (4) | 0.081 (4) | 0.010 (3) | 0.015 (3) | −0.011 (3) |
C22 | 0.089 (3) | 0.062 (3) | 0.097 (4) | 0.021 (2) | −0.008 (3) | −0.004 (3) |
O3 | 0.079 (2) | 0.085 (3) | 0.128 (3) | 0.0185 (19) | −0.046 (2) | −0.061 (2) |
S3 | 0.0537 (6) | 0.0741 (8) | 0.0979 (10) | −0.0078 (5) | −0.0001 (6) | −0.0356 (7) |
C31 | 0.103 (5) | 0.110 (5) | 0.089 (4) | −0.022 (4) | 0.008 (3) | −0.020 (4) |
C32 | 0.147 (6) | 0.112 (5) | 0.077 (4) | −0.042 (5) | −0.014 (4) | −0.020 (4) |
Cl1 | 0.0537 (8) | 0.0861 (11) | 0.0910 (14) | −0.0116 (8) | 0 | 0 |
O11 | 0.130 (5) | 0.164 (6) | 0.187 (7) | −0.061 (4) | 0.039 (4) | 0.017 (5) |
O12 | 0.164 (6) | 0.293 (12) | 0.265 (12) | 0.016 (7) | −0.076 (7) | 0.156 (10) |
Cl2 | 0.0803 (11) | 0.0665 (10) | 0.1161 (16) | 0.0181 (8) | 0 | 0 |
O21 | 0.128 (11) | 0.245 (18) | 0.144 (11) | 0.017 (11) | −0.035 (9) | −0.059 (11) |
O22 | 0.191 (15) | 0.114 (9) | 0.174 (13) | 0.063 (10) | 0.038 (12) | −0.018 (9) |
O23 | 0.24 (2) | 0.184 (16) | 0.23 (2) | −0.081 (15) | −0.017 (16) | 0.118 (14) |
O24 | 0.055 (6) | 0.28 (3) | 0.46 (4) | 0.008 (9) | −0.002 (12) | −0.15 (3) |
Geometric parameters (Å, º) top
Mn—O1B | 2.144 (18) | C22—H22A | 0.96 |
Mn—O1Bi | 2.144 (18) | C22—H22B | 0.96 |
Mn—O1A | 2.157 (10) | C22—H22C | 0.96 |
Mn—O1Ai | 2.157 (10) | O3—S3 | 1.501 (4) |
Mn—O3 | 2.169 (3) | S3—C31 | 1.741 (7) |
Mn—O3i | 2.169 (3) | S3—C32 | 1.793 (7) |
Mn—O2i | 2.181 (3) | C31—H31A | 0.96 |
Mn—O2 | 2.181 (3) | C31—H31B | 0.96 |
S1A—O1A | 1.498 (10) | C31—H31C | 0.96 |
S1A—C11 | 1.723 (7) | C32—H32A | 0.96 |
S1A—C12 | 1.746 (6) | C32—H32B | 0.96 |
S1B—O1B | 1.636 (14) | C32—H32C | 0.96 |
S1B—C12 | 1.750 (6) | Cl1—O12 | 1.350 (6) |
S1B—C11 | 1.767 (7) | Cl1—O12ii | 1.350 (6) |
C11—H11A | 0.96 | Cl1—O11ii | 1.395 (5) |
C11—H11B | 0.96 | Cl1—O11 | 1.395 (5) |
C11—H11C | 0.96 | Cl2—O24 | 1.289 (8) |
C11—H11D | 0.96 | Cl2—O24iii | 1.289 (8) |
C11—H11E | 0.96 | Cl2—O22iii | 1.369 (8) |
C11—H11F | 0.96 | Cl2—O22 | 1.369 (8) |
C12—H12A | 0.96 | Cl2—O21iii | 1.477 (9) |
C12—H12B | 0.96 | Cl2—O21 | 1.477 (9) |
C12—H12C | 0.96 | Cl2—O23iii | 1.485 (9) |
C12—H12D | 0.96 | Cl2—O23 | 1.485 (9) |
C12—H12E | 0.96 | O21—O24iii | 1.37 (2) |
C12—H12F | 0.96 | O22—O24iii | 1.353 (17) |
O2—S2 | 1.521 (3) | O22—O23iii | 1.45 (2) |
S2—C21 | 1.771 (6) | O23—O22iii | 1.45 (2) |
S2—C22 | 1.778 (5) | O23—O24iii | 1.73 (2) |
C21—H21A | 0.96 | O24—O22iii | 1.353 (17) |
C21—H21B | 0.96 | O24—O21iii | 1.37 (2) |
C21—H21C | 0.96 | O24—O23iii | 1.73 (2) |
| | | |
O1B—Mn—O1Bi | 68.7 (7) | H12B—C12—H12F | 56.3 |
O1Bi—Mn—O1A | 84.0 (5) | H12C—C12—H12F | 141.1 |
O1B—Mn—O1Ai | 84.0 (5) | H12D—C12—H12F | 109.5 |
O1A—Mn—O1Ai | 99.7 (6) | H12E—C12—H12F | 109.5 |
O1B—Mn—O3 | 167.5 (4) | S2—O2—Mn | 122.48 (16) |
O1Bi—Mn—O3 | 98.9 (4) | O2—S2—C21 | 105.0 (3) |
O1A—Mn—O3 | 174.3 (3) | O2—S2—C22 | 104.3 (2) |
O1Ai—Mn—O3 | 83.6 (3) | C21—S2—C22 | 99.5 (3) |
O1B—Mn—O3i | 98.9 (4) | S2—C21—H21A | 109.5 |
O1Bi—Mn—O3i | 167.5 (4) | S2—C21—H21B | 109.5 |
O1A—Mn—O3i | 83.6 (3) | H21A—C21—H21B | 109.5 |
O1Ai—Mn—O3i | 174.3 (3) | S2—C21—H21C | 109.5 |
O3—Mn—O3i | 93.5 (3) | H21A—C21—H21C | 109.5 |
O1B—Mn—O2i | 88.3 (6) | H21B—C21—H21C | 109.5 |
O1Bi—Mn—O2i | 90.8 (6) | S2—C22—H22A | 109.5 |
O1A—Mn—O2i | 93.6 (3) | S2—C22—H22B | 109.5 |
O1Ai—Mn—O2i | 85.7 (3) | H22A—C22—H22B | 109.5 |
O3—Mn—O2i | 91.21 (13) | S2—C22—H22C | 109.5 |
O3i—Mn—O2i | 89.57 (12) | H22A—C22—H22C | 109.5 |
O1B—Mn—O2 | 90.8 (6) | H22B—C22—H22C | 109.5 |
O1Bi—Mn—O2 | 88.3 (6) | S3—O3—Mn | 125.9 (2) |
O1A—Mn—O2 | 85.7 (3) | O3—S3—C31 | 106.5 (3) |
O1Ai—Mn—O2 | 93.6 (3) | O3—S3—C32 | 104.4 (3) |
O3—Mn—O2 | 89.57 (12) | C31—S3—C32 | 96.7 (3) |
O3i—Mn—O2 | 91.21 (13) | S3—C31—H31A | 109.5 |
O2i—Mn—O2 | 178.86 (18) | S3—C31—H31B | 109.5 |
O1A—S1A—C11 | 104.4 (5) | H31A—C31—H31B | 109.5 |
O1A—S1A—C12 | 106.0 (5) | S3—C31—H31C | 109.5 |
C11—S1A—C12 | 101.8 (3) | H31A—C31—H31C | 109.5 |
S1A—O1A—Mn | 139.7 (6) | H31B—C31—H31C | 109.5 |
O1B—S1B—C12 | 100.6 (7) | S3—C32—H32A | 109.5 |
O1B—S1B—C11 | 109.1 (8) | S3—C32—H32B | 109.5 |
C12—S1B—C11 | 99.9 (3) | H32A—C32—H32B | 109.5 |
S1B—O1B—Mn | 127.0 (8) | S3—C32—H32C | 109.5 |
S1A—C11—H11A | 109.5 | H32A—C32—H32C | 109.5 |
S1B—C11—H11A | 120.9 | H32B—C32—H32C | 109.5 |
S1A—C11—H11B | 109.5 | O12—Cl1—O12ii | 114.6 (12) |
S1B—C11—H11B | 126.9 | O12—Cl1—O11ii | 108.4 (6) |
H11A—C11—H11B | 109.5 | O12ii—Cl1—O11ii | 107.1 (5) |
S1A—C11—H11C | 109.5 | O12—Cl1—O11 | 107.1 (5) |
S1B—C11—H11C | 69.9 | O12ii—Cl1—O11 | 108.4 (6) |
H11A—C11—H11C | 109.5 | O11ii—Cl1—O11 | 111.4 (7) |
H11B—C11—H11C | 109.5 | O24—Cl2—O24iii | 168.8 (18) |
S1A—C11—H11D | 109.5 | O24—Cl2—O22iii | 61.1 (7) |
S1B—C11—H11D | 90 | O24iii—Cl2—O22iii | 120.8 (7) |
H11A—C11—H11D | 141.1 | O24—Cl2—O22 | 120.8 (7) |
H11B—C11—H11D | 56.3 | O24iii—Cl2—O22 | 61.1 (7) |
H11C—C11—H11D | 56.3 | O22iii—Cl2—O22 | 162.7 (12) |
S1A—C11—H11E | 109.5 | O24—Cl2—O21iii | 58.9 (11) |
S1B—C11—H11E | 85 | O24iii—Cl2—O21iii | 111.3 (8) |
H11A—C11—H11E | 56.3 | O22iii—Cl2—O21iii | 105.7 (7) |
H11B—C11—H11E | 141.1 | O22—Cl2—O21iii | 88.0 (9) |
H11C—C11—H11E | 56.3 | O24—Cl2—O21 | 111.3 (8) |
H11D—C11—H11E | 109.5 | O24iii—Cl2—O21 | 58.9 (11) |
S1A—C11—H11F | 109.5 | O22iii—Cl2—O21 | 88.0 (9) |
S1B—C11—H11F | 148.9 | O22—Cl2—O21 | 105.7 (7) |
H11A—C11—H11F | 56.3 | O21iii—Cl2—O21 | 76.9 (14) |
H11B—C11—H11F | 56.3 | O24—Cl2—O23iii | 77.1 (10) |
H11C—C11—H11F | 141.1 | O24iii—Cl2—O23iii | 111.5 (8) |
H11D—C11—H11F | 109.5 | O22iii—Cl2—O23iii | 105.4 (7) |
H11E—C11—H11F | 109.5 | O22—Cl2—O23iii | 61.0 (9) |
S1A—C12—H12A | 109.5 | O21iii—Cl2—O23iii | 100.0 (6) |
S1B—C12—H12A | 120 | O21—Cl2—O23iii | 166.6 (10) |
S1A—C12—H12B | 109.5 | O24—Cl2—O23 | 111.5 (8) |
S1B—C12—H12B | 70.1 | O24iii—Cl2—O23 | 77.1 (10) |
H12A—C12—H12B | 109.5 | O22iii—Cl2—O23 | 61.0 (9) |
S1A—C12—H12C | 109.5 | O22—Cl2—O23 | 105.4 (7) |
S1B—C12—H12C | 127.7 | O21iii—Cl2—O23 | 166.6 (10) |
H12A—C12—H12C | 109.5 | O21—Cl2—O23 | 100.0 (6) |
H12B—C12—H12C | 109.5 | O23iii—Cl2—O23 | 85.9 (14) |
S1A—C12—H12D | 109.5 | O24iii—O21—Cl2 | 53.7 (5) |
S1B—C12—H12D | 90.8 | O24iii—O22—Cl2 | 56.5 (6) |
H12A—C12—H12D | 141.1 | O24iii—O22—O23iii | 109.8 (12) |
H12B—C12—H12D | 56.3 | Cl2—O22—O23iii | 63.4 (7) |
H12C—C12—H12D | 56.3 | O22iii—O23—Cl2 | 55.5 (5) |
S1A—C12—H12E | 109.5 | O22iii—O23—O24iii | 92.5 (8) |
S1B—C12—H12E | 148.7 | Cl2—O23—O24iii | 46.4 (5) |
H12A—C12—H12E | 56.3 | Cl2—O24—O22iii | 62.4 (6) |
H12B—C12—H12E | 141.1 | Cl2—O24—O21iii | 67.4 (9) |
H12C—C12—H12E | 56.3 | O22iii—O24—O21iii | 112.8 (13) |
H12D—C12—H12E | 109.5 | Cl2—O24—O23iii | 56.6 (8) |
S1A—C12—H12F | 109.5 | O22iii—O24—O23iii | 93.9 (11) |
S1B—C12—H12F | 84.4 | O21iii—O24—O23iii | 93.2 (9) |
H12A—C12—H12F | 56.3 | | |
| | | |
C11—S1A—O1A—Mn | 101.9 (11) | O23—Cl2—O21—O24iii | 68.2 (11) |
C12—S1A—O1A—Mn | −151.1 (10) | O24—Cl2—O22—O24iii | 167 (2) |
O1B—Mn—O1A—S1A | 43 (2) | O22iii—Cl2—O22—O24iii | −101.3 (10) |
O1Bi—Mn—O1A—S1A | 62.6 (15) | O21iii—Cl2—O22—O24iii | 115.7 (11) |
O1Ai—Mn—O1A—S1A | 58.4 (10) | O21—Cl2—O22—O24iii | 39.9 (13) |
O2i—Mn—O1A—S1A | −27.8 (11) | O23iii—Cl2—O22—O24iii | −141.7 (14) |
O2—Mn—O1A—S1A | 151.3 (12) | O23—Cl2—O22—O24iii | −65.4 (12) |
C12—S1B—O1B—Mn | 161.1 (12) | O24—Cl2—O22—O23iii | −51.1 (16) |
C11—S1B—O1B—Mn | −94.5 (13) | O24iii—Cl2—O22—O23iii | 141.7 (14) |
O1Bi—Mn—O1B—S1B | −167 (2) | O22iii—Cl2—O22—O23iii | 40.3 (9) |
O1A—Mn—O1B—S1B | −7.1 (17) | O21iii—Cl2—O22—O23iii | −102.6 (8) |
O1Ai—Mn—O1B—S1B | −172.2 (12) | O21—Cl2—O22—O23iii | −178.4 (13) |
O3—Mn—O1B—S1B | −170.2 (13) | O23—Cl2—O22—O23iii | 76.3 (15) |
O3i—Mn—O1B—S1B | 12.7 (14) | O24—Cl2—O23—O22iii | −35.7 (12) |
O2i—Mn—O1B—S1B | 102.0 (14) | O24iii—Cl2—O23—O22iii | 136.7 (12) |
O2—Mn—O1B—S1B | −78.7 (14) | O22—Cl2—O23—O22iii | −168.5 (9) |
O1A—S1A—C11—S1B | 45.5 (5) | O21iii—Cl2—O23—O22iii | 7 (5) |
C12—S1A—C11—S1B | −64.7 (3) | O21—Cl2—O23—O22iii | 82.0 (10) |
O1B—S1B—C11—S1A | −41.2 (7) | O23iii—Cl2—O23—O22iii | −110.1 (9) |
C12—S1B—C11—S1A | 63.7 (3) | O24—Cl2—O23—O24iii | −172.4 (12) |
O1A—S1A—C12—S1B | −42.9 (5) | O22iii—Cl2—O23—O24iii | −136.7 (12) |
C11—S1A—C12—S1B | 66.0 (3) | O22—Cl2—O23—O24iii | 54.8 (9) |
O1B—S1B—C12—S1A | 49.5 (7) | O21iii—Cl2—O23—O24iii | −130 (5) |
C11—S1B—C12—S1A | −62.3 (3) | O21—Cl2—O23—O24iii | −54.7 (10) |
O1B—Mn—O2—S2 | 14.8 (4) | O23iii—Cl2—O23—O24iii | 113.2 (8) |
O1Bi—Mn—O2—S2 | 83.5 (4) | O24iii—Cl2—O24—O22iii | −103.1 (8) |
O1A—Mn—O2—S2 | −0.6 (4) | O22—Cl2—O24—O22iii | 160.2 (14) |
O1Ai—Mn—O2—S2 | 98.9 (4) | O21iii—Cl2—O24—O22iii | −133.8 (12) |
O3—Mn—O2—S2 | −177.6 (3) | O21—Cl2—O24—O22iii | −75.1 (13) |
O3i—Mn—O2—S2 | −84.1 (3) | O23iii—Cl2—O24—O22iii | 115.9 (9) |
Mn—O2—S2—C21 | −95.9 (3) | O23—Cl2—O24—O22iii | 35.7 (14) |
Mn—O2—S2—C22 | 159.9 (3) | O24iii—Cl2—O24—O21iii | 30.7 (9) |
O1B—Mn—O3—S3 | −93 (3) | O22iii—Cl2—O24—O21iii | 133.8 (12) |
O1Bi—Mn—O3—S3 | −96.9 (7) | O22—Cl2—O24—O21iii | −66.0 (15) |
O3i—Mn—O3—S3 | 83.7 (4) | O21—Cl2—O24—O21iii | 58.8 (17) |
O2i—Mn—O3—S3 | −5.9 (4) | O23iii—Cl2—O24—O21iii | −110.3 (9) |
O2—Mn—O3—S3 | 174.9 (4) | O23—Cl2—O24—O21iii | 169.5 (14) |
Mn—O3—S3—C31 | 101.5 (4) | O24iii—Cl2—O24—O23iii | 141.0 (7) |
Mn—O3—S3—C32 | −156.9 (4) | O22iii—Cl2—O24—O23iii | −115.9 (9) |
O24—Cl2—O21—O24iii | −173.9 (10) | O22—Cl2—O24—O23iii | 44.3 (13) |
O22iii—Cl2—O21—O24iii | 128.3 (11) | O21iii—Cl2—O24—O23iii | 110.3 (9) |
O22—Cl2—O21—O24iii | −41.0 (11) | O21—Cl2—O24—O23iii | 169.0 (13) |
O21iii—Cl2—O21—O24iii | −125.1 (12) | O23—Cl2—O24—O23iii | −80.2 (16) |
O23iii—Cl2—O21—O24iii | −47 (5) | | |
Symmetry codes: (i) −x, −y, z; (ii) −x+1/2, −y+3/2, z; (iii) −x+1/2, −y+1/2, z. |