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metal-organic compounds
The cation interacts with the anion in the title compound, [Mn(C12H8N2)2(H2O)2](C7H4O6S)·4H2O, through hydrogen bonding with the coordinated water molecules in a hydrogen-bonded sheet structure. The Mn atom is in an octahedral environment in which the two water molecules occupy cis positions.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805004927/ww6357sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805004927/ww6357Isup2.hkl |
CCDC reference: 269890
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.007 Å
- Disorder in solvent or counterion
- R factor = 0.065
- wR factor = 0.148
- Data-to-parameter ratio = 11.9
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H3W2 .. H6W2 .. 2.03 Ang.
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. Faint PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 20.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT415_ALERT_2_C Short Inter D-H..H-X H5 .. H3W2 .. 2.14 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1W1 .. H3W1 .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 13 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C7 H4 O6 S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 3 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
cis-Diaquabis(1,10-phenanthroline)manganese(II)
3-carboxylato-4-hydroxybenzenesulfonate tetrahydrate top
Crystal data top
[Mn(C12H8N2)2(H2O)2]·C7H4O6S·4H2O | Z = 2 |
Mr = 739.61 | F(000) = 766 |
Triclinic, P1 | Dx = 1.496 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.0639 (6) Å | Cell parameters from 4195 reflections |
b = 12.2445 (7) Å | θ = 2.4–24.3° |
c = 13.9291 (8) Å | µ = 0.54 mm−1 |
α = 96.985 (1)° | T = 295 K |
β = 101.406 (1)° | Prism, faint yellow |
γ = 98.851 (1)° | 0.33 × 0.23 × 0.19 mm |
V = 1641.90 (17) Å3 |
Data collection top
Bruker APEX area-detector diffractometer | 5737 independent reflections |
Radiation source: fine-focus sealed tube | 5163 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
φ and ω scans | θmax = 25.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −11→11 |
Tmin = 0.859, Tmax = 0.905 | k = −14→14 |
11924 measured reflections | l = −16→16 |
Refinement top
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)] = 0.065 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.148 | H-atom parameters constrained |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0576P)2 + 1.2662P] where P = (Fo2 + 2Fc2)/3 |
5737 reflections | (Δ/σ)max = 0.001 |
481 parameters | Δρmax = 0.45 e Å−3 |
78 restraints | Δρmin = −0.32 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mn1 | 0.51204 (5) | 0.73751 (4) | 0.76285 (4) | 0.03757 (18) | |
S1 | 1.08760 (15) | 0.91597 (10) | 1.31928 (8) | 0.0707 (4) | |
O1 | 0.9051 (3) | 0.8504 (3) | 0.9288 (2) | 0.0638 (8) | |
O2 | 0.9856 (4) | 0.7050 (3) | 0.8662 (2) | 0.0730 (9) | |
O3 | 1.1205 (4) | 0.5959 (3) | 0.9788 (3) | 0.0890 (11) | |
H3o | 1.0655 | 0.6037 | 0.9263 | 0.107* | |
O4 | 1.2203 (6) | 0.9948 (4) | 1.3364 (4) | 0.109 (2) | 0.808 (9) |
O5 | 1.0814 (6) | 0.8596 (4) | 1.4019 (3) | 0.0756 (15) | 0.808 (9) |
O6 | 0.9753 (5) | 0.9727 (4) | 1.2907 (3) | 0.095 (2) | 0.808 (9) |
O4' | 1.1297 (15) | 1.0290 (7) | 1.3112 (11) | 0.052 (5) | 0.192 (9) |
O5' | 1.168 (2) | 0.8791 (17) | 1.4027 (14) | 0.106 (9) | 0.192 (9) |
O6' | 0.9401 (9) | 0.8893 (15) | 1.3193 (15) | 0.101 (8) | 0.192 (9) |
O1w | 0.4231 (3) | 0.8017 (2) | 0.6339 (2) | 0.0599 (7) | |
H1w1 | 0.4494 | 0.8704 | 0.6310 | 0.072* | |
H1w2 | 0.3355 | 0.7859 | 0.6179 | 0.072* | |
O2w | 0.7035 (3) | 0.8466 (2) | 0.77861 (19) | 0.0512 (7) | |
H2w1 | 0.7727 | 0.8431 | 0.8230 | 0.061* | |
H2w2 | 0.7248 | 0.8919 | 0.7409 | 0.061* | |
O3w | 0.4974 (12) | 1.0235 (11) | 0.6213 (17) | 0.114 (5) | 0.54 (4) |
H3w1 | 0.5857 | 1.0213 | 0.6312 | 0.137* | |
H3w2 | 0.4833 | 1.0753 | 0.6588 | 0.137* | |
O3w' | 0.4985 (12) | 0.9853 (18) | 0.5689 (18) | 0.100 (6) | 0.46 (4) |
O4w | 0.1527 (3) | 0.7350 (3) | 0.5530 (2) | 0.0686 (8) | |
H4w1 | 0.1309 | 0.7733 | 0.5070 | 0.082* | |
H4w2 | 0.1020 | 0.7440 | 0.5946 | 0.082* | |
O5w | −0.0025 (3) | 0.7852 (3) | 0.6884 (2) | 0.0693 (8) | |
H5w1 | −0.0079 | 0.8540 | 0.6922 | 0.083* | |
H5w2 | −0.0056 | 0.7645 | 0.7442 | 0.083* | |
O6w | 0.2340 (6) | 1.0299 (4) | 0.5889 (4) | 0.1411 (19) | |
H6w1 | 0.1739 | 0.9831 | 0.5444 | 0.169* | |
H6w2 | 0.2985 | 1.0578 | 0.5628 | 0.169* | |
N1 | 0.5772 (3) | 0.6968 (2) | 0.9166 (2) | 0.0430 (7) | |
N2 | 0.4057 (3) | 0.8390 (2) | 0.8604 (2) | 0.0388 (7) | |
N3 | 0.3297 (3) | 0.5920 (2) | 0.7250 (2) | 0.0400 (7) | |
N4 | 0.5796 (3) | 0.5920 (3) | 0.6805 (2) | 0.0438 (7) | |
C1 | 0.6608 (5) | 0.6277 (4) | 0.9444 (3) | 0.0623 (12) | |
H1 | 0.6955 | 0.5888 | 0.8962 | 0.075* | |
C2 | 0.6995 (6) | 0.6100 (5) | 1.0418 (4) | 0.0828 (16) | |
H2 | 0.7577 | 0.5598 | 1.0580 | 0.099* | |
C3 | 0.6511 (6) | 0.6673 (5) | 1.1128 (4) | 0.0847 (16) | |
H3 | 0.6774 | 0.6574 | 1.1786 | 0.102* | |
C4 | 0.5617 (5) | 0.7413 (4) | 1.0877 (3) | 0.0586 (11) | |
C5 | 0.5050 (6) | 0.8051 (5) | 1.1576 (3) | 0.0747 (14) | |
H5 | 0.5289 | 0.7984 | 1.2243 | 0.090* | |
C6 | 0.4191 (5) | 0.8739 (4) | 1.1299 (3) | 0.0654 (12) | |
H6 | 0.3838 | 0.9137 | 1.1772 | 0.078* | |
C7 | 0.3810 (4) | 0.8870 (3) | 1.0288 (3) | 0.0476 (9) | |
C8 | 0.2898 (4) | 0.9575 (3) | 0.9944 (4) | 0.0570 (11) | |
H8 | 0.2500 | 0.9973 | 1.0387 | 0.068* | |
C9 | 0.2600 (4) | 0.9675 (3) | 0.8975 (4) | 0.0576 (11) | |
H9 | 0.1999 | 1.0139 | 0.8747 | 0.069* | |
C10 | 0.3205 (4) | 0.9073 (3) | 0.8321 (3) | 0.0500 (10) | |
H10 | 0.3002 | 0.9154 | 0.7655 | 0.060* | |
C11 | 0.4356 (3) | 0.8280 (3) | 0.9575 (3) | 0.0371 (8) | |
C12 | 0.5276 (4) | 0.7533 (3) | 0.9877 (3) | 0.0413 (8) | |
C13 | 0.2090 (4) | 0.5923 (3) | 0.7480 (3) | 0.0513 (10) | |
H13 | 0.1959 | 0.6565 | 0.7853 | 0.062* | |
C14 | 0.1004 (4) | 0.5022 (4) | 0.7199 (3) | 0.0595 (11) | |
H14 | 0.0172 | 0.5058 | 0.7387 | 0.071* | |
C15 | 0.1178 (5) | 0.4090 (4) | 0.6647 (3) | 0.0643 (12) | |
H15 | 0.0455 | 0.3482 | 0.6443 | 0.077* | |
C16 | 0.2441 (4) | 0.4036 (3) | 0.6380 (3) | 0.0504 (10) | |
C17 | 0.2714 (6) | 0.3076 (4) | 0.5819 (3) | 0.0696 (13) | |
H17 | 0.2021 | 0.2448 | 0.5597 | 0.083* | |
C18 | 0.3951 (6) | 0.3062 (3) | 0.5605 (3) | 0.0691 (13) | |
H18 | 0.4102 | 0.2422 | 0.5242 | 0.083* | |
C19 | 0.5048 (5) | 0.4014 (3) | 0.5923 (3) | 0.0504 (10) | |
C20 | 0.6351 (5) | 0.4064 (4) | 0.5696 (3) | 0.0628 (12) | |
H20 | 0.6550 | 0.3448 | 0.5328 | 0.075* | |
C21 | 0.7314 (5) | 0.5001 (4) | 0.6010 (3) | 0.0633 (12) | |
H21 | 0.8178 | 0.5036 | 0.5859 | 0.076* | |
C22 | 0.7003 (4) | 0.5920 (4) | 0.6566 (3) | 0.0559 (10) | |
H22 | 0.7677 | 0.6561 | 0.6777 | 0.067* | |
C23 | 0.4816 (4) | 0.4983 (3) | 0.6478 (2) | 0.0410 (8) | |
C24 | 0.3489 (4) | 0.4985 (3) | 0.6709 (2) | 0.0397 (8) | |
C25 | 0.9709 (4) | 0.7736 (4) | 0.9379 (3) | 0.0518 (10) | |
C26 | 1.0374 (4) | 0.7573 (3) | 1.0400 (3) | 0.0465 (9) | |
C27 | 1.1064 (5) | 0.6677 (4) | 1.0555 (4) | 0.0603 (11) | |
C28 | 1.1635 (5) | 0.6529 (4) | 1.1510 (4) | 0.0759 (15) | |
H28 | 1.2071 | 0.5923 | 1.1610 | 0.091* | |
C29 | 1.1558 (5) | 0.7269 (4) | 1.2305 (4) | 0.0668 (12) | |
H29 | 1.1946 | 0.7165 | 1.2943 | 0.080* | |
C30 | 1.0906 (4) | 0.8177 (3) | 1.2168 (3) | 0.0496 (9) | |
C31 | 1.0327 (4) | 0.8320 (3) | 1.1224 (3) | 0.0455 (9) | |
H31 | 0.9894 | 0.8930 | 1.1132 | 0.055* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0368 (3) | 0.0390 (3) | 0.0365 (3) | 0.0101 (2) | 0.0084 (2) | −0.0003 (2) |
S1 | 0.0990 (10) | 0.0601 (7) | 0.0450 (6) | 0.0031 (7) | 0.0007 (6) | 0.0167 (5) |
O1 | 0.0632 (18) | 0.075 (2) | 0.0500 (17) | 0.0284 (16) | −0.0030 (14) | 0.0020 (14) |
O2 | 0.091 (2) | 0.074 (2) | 0.0582 (19) | 0.0243 (18) | 0.0251 (17) | −0.0012 (16) |
O3 | 0.124 (3) | 0.074 (2) | 0.095 (3) | 0.054 (2) | 0.053 (2) | 0.020 (2) |
O4 | 0.128 (5) | 0.081 (3) | 0.093 (3) | −0.027 (3) | −0.009 (3) | 0.030 (3) |
O5 | 0.110 (4) | 0.066 (3) | 0.051 (2) | 0.006 (3) | 0.015 (2) | 0.0242 (19) |
O6 | 0.140 (5) | 0.089 (4) | 0.059 (3) | 0.058 (3) | 0.001 (3) | 0.008 (2) |
O4' | 0.057 (8) | 0.056 (8) | 0.057 (8) | 0.026 (6) | 0.026 (6) | 0.018 (6) |
O5' | 0.126 (13) | 0.101 (12) | 0.090 (11) | 0.028 (9) | 0.013 (9) | 0.023 (8) |
O6' | 0.106 (11) | 0.094 (11) | 0.101 (11) | −0.005 (8) | 0.050 (8) | −0.007 (8) |
O1w | 0.0584 (18) | 0.0693 (19) | 0.0513 (16) | 0.0180 (15) | 0.0047 (13) | 0.0109 (14) |
O2w | 0.0413 (14) | 0.0578 (16) | 0.0522 (16) | 0.0030 (12) | 0.0049 (12) | 0.0161 (13) |
O3w | 0.159 (7) | 0.083 (6) | 0.097 (9) | 0.021 (5) | 0.026 (6) | 0.004 (6) |
O3w' | 0.108 (7) | 0.106 (9) | 0.088 (9) | 0.018 (5) | 0.028 (5) | 0.016 (7) |
O4w | 0.067 (2) | 0.090 (2) | 0.0553 (18) | 0.0296 (17) | 0.0118 (15) | 0.0199 (16) |
O5w | 0.077 (2) | 0.066 (2) | 0.073 (2) | 0.0209 (17) | 0.0278 (17) | 0.0149 (16) |
O6w | 0.176 (5) | 0.102 (3) | 0.126 (4) | 0.011 (3) | 0.018 (4) | −0.010 (3) |
N1 | 0.0438 (17) | 0.0435 (17) | 0.0466 (17) | 0.0160 (14) | 0.0132 (14) | 0.0102 (14) |
N2 | 0.0335 (15) | 0.0387 (16) | 0.0430 (17) | 0.0091 (13) | 0.0069 (13) | 0.0016 (13) |
N3 | 0.0384 (16) | 0.0406 (17) | 0.0404 (16) | 0.0077 (13) | 0.0093 (13) | 0.0028 (13) |
N4 | 0.0408 (17) | 0.0499 (18) | 0.0412 (17) | 0.0126 (14) | 0.0099 (14) | 0.0029 (14) |
C1 | 0.063 (3) | 0.062 (3) | 0.074 (3) | 0.033 (2) | 0.021 (2) | 0.024 (2) |
C2 | 0.087 (4) | 0.092 (4) | 0.087 (4) | 0.046 (3) | 0.016 (3) | 0.048 (3) |
C3 | 0.100 (4) | 0.104 (4) | 0.060 (3) | 0.030 (3) | 0.015 (3) | 0.044 (3) |
C4 | 0.070 (3) | 0.063 (3) | 0.047 (2) | 0.011 (2) | 0.016 (2) | 0.020 (2) |
C5 | 0.094 (4) | 0.092 (4) | 0.038 (2) | 0.003 (3) | 0.025 (2) | 0.010 (2) |
C6 | 0.074 (3) | 0.068 (3) | 0.054 (3) | 0.000 (2) | 0.033 (2) | −0.005 (2) |
C7 | 0.044 (2) | 0.040 (2) | 0.056 (2) | −0.0027 (17) | 0.0237 (18) | −0.0051 (17) |
C8 | 0.044 (2) | 0.048 (2) | 0.078 (3) | 0.0044 (18) | 0.027 (2) | −0.014 (2) |
C9 | 0.040 (2) | 0.047 (2) | 0.083 (3) | 0.0176 (18) | 0.009 (2) | −0.003 (2) |
C10 | 0.041 (2) | 0.047 (2) | 0.059 (2) | 0.0146 (18) | 0.0007 (18) | 0.0032 (18) |
C11 | 0.0302 (17) | 0.0367 (19) | 0.043 (2) | −0.0007 (14) | 0.0131 (15) | 0.0001 (15) |
C12 | 0.0399 (19) | 0.043 (2) | 0.041 (2) | 0.0037 (16) | 0.0099 (16) | 0.0077 (16) |
C13 | 0.046 (2) | 0.055 (2) | 0.053 (2) | 0.0069 (19) | 0.0142 (18) | 0.0050 (19) |
C14 | 0.045 (2) | 0.071 (3) | 0.061 (3) | 0.004 (2) | 0.012 (2) | 0.012 (2) |
C15 | 0.058 (3) | 0.066 (3) | 0.058 (3) | −0.013 (2) | 0.004 (2) | 0.012 (2) |
C16 | 0.065 (3) | 0.042 (2) | 0.040 (2) | 0.0014 (19) | 0.0060 (19) | 0.0081 (17) |
C17 | 0.095 (4) | 0.045 (2) | 0.060 (3) | −0.005 (2) | 0.015 (3) | 0.001 (2) |
C18 | 0.110 (4) | 0.037 (2) | 0.057 (3) | 0.019 (3) | 0.015 (3) | −0.005 (2) |
C19 | 0.076 (3) | 0.047 (2) | 0.0331 (19) | 0.030 (2) | 0.0080 (19) | 0.0062 (16) |
C20 | 0.087 (3) | 0.070 (3) | 0.040 (2) | 0.047 (3) | 0.010 (2) | 0.004 (2) |
C21 | 0.060 (3) | 0.098 (4) | 0.042 (2) | 0.047 (3) | 0.012 (2) | 0.006 (2) |
C22 | 0.046 (2) | 0.072 (3) | 0.051 (2) | 0.019 (2) | 0.0106 (19) | 0.005 (2) |
C23 | 0.054 (2) | 0.040 (2) | 0.0296 (18) | 0.0166 (17) | 0.0050 (16) | 0.0073 (15) |
C24 | 0.051 (2) | 0.0378 (19) | 0.0302 (17) | 0.0069 (16) | 0.0058 (15) | 0.0100 (15) |
C25 | 0.044 (2) | 0.057 (3) | 0.051 (2) | 0.0048 (19) | 0.0101 (18) | 0.004 (2) |
C26 | 0.037 (2) | 0.050 (2) | 0.058 (2) | 0.0088 (17) | 0.0179 (17) | 0.0137 (19) |
C27 | 0.063 (3) | 0.054 (3) | 0.079 (3) | 0.022 (2) | 0.036 (2) | 0.024 (2) |
C28 | 0.085 (3) | 0.073 (3) | 0.099 (4) | 0.048 (3) | 0.043 (3) | 0.050 (3) |
C29 | 0.065 (3) | 0.081 (3) | 0.065 (3) | 0.024 (3) | 0.014 (2) | 0.039 (3) |
C30 | 0.047 (2) | 0.051 (2) | 0.055 (2) | 0.0067 (18) | 0.0123 (18) | 0.0220 (19) |
C31 | 0.038 (2) | 0.051 (2) | 0.051 (2) | 0.0121 (17) | 0.0091 (17) | 0.0162 (18) |
Geometric parameters (Å, º) top
Mn1—O2w | 2.125 (3) | C4—C5 | 1.434 (6) |
Mn1—O1w | 2.138 (3) | C5—C6 | 1.333 (7) |
Mn1—N1 | 2.252 (3) | C5—H5 | 0.9300 |
Mn1—N2 | 2.260 (3) | C6—C7 | 1.420 (6) |
Mn1—N3 | 2.281 (3) | C6—H6 | 0.9300 |
Mn1—N4 | 2.266 (3) | C7—C11 | 1.405 (5) |
S1—O4' | 1.408 (7) | C7—C8 | 1.410 (6) |
S1—O5 | 1.419 (3) | C8—C9 | 1.348 (6) |
S1—O6 | 1.431 (4) | C8—H8 | 0.9300 |
S1—O5' | 1.440 (7) | C9—C10 | 1.392 (6) |
S1—O6' | 1.470 (7) | C9—H9 | 0.9300 |
S1—O4 | 1.481 (4) | C10—H10 | 0.9300 |
S1—C30 | 1.759 (4) | C11—C12 | 1.438 (5) |
O1—C25 | 1.236 (5) | C13—C14 | 1.385 (6) |
O2—C25 | 1.272 (5) | C13—H13 | 0.9300 |
O3—C27 | 1.343 (5) | C14—C15 | 1.351 (6) |
O3—H3o | 0.8501 | C14—H14 | 0.9300 |
O1w—H1w1 | 0.85 | C15—C16 | 1.402 (6) |
O1w—H1w2 | 0.85 | C15—H15 | 0.9300 |
O2w—H2w1 | 0.85 | C16—C24 | 1.406 (5) |
O2w—H2w2 | 0.84 | C16—C17 | 1.424 (6) |
O3w—H3w1 | 0.88 | C17—C18 | 1.337 (7) |
O3w—H3w2 | 0.82 | C17—H17 | 0.9300 |
O4w—H4w1 | 0.85 | C18—C19 | 1.435 (6) |
O4w—H4w2 | 0.85 | C18—H18 | 0.9300 |
O5w—H5w1 | 0.85 | C19—C20 | 1.402 (6) |
O5w—H5w2 | 0.85 | C19—C23 | 1.411 (5) |
O6w—H6w1 | 0.86 | C20—C21 | 1.347 (7) |
O6w—H6w2 | 0.85 | C20—H20 | 0.9300 |
N1—C1 | 1.321 (5) | C21—C22 | 1.399 (6) |
N1—C12 | 1.358 (5) | C21—H21 | 0.9300 |
N2—C10 | 1.325 (5) | C22—H22 | 0.9300 |
N2—C11 | 1.354 (4) | C23—C24 | 1.435 (5) |
N3—C13 | 1.317 (5) | C25—C26 | 1.498 (5) |
N3—C24 | 1.353 (4) | C26—C31 | 1.391 (5) |
N4—C22 | 1.322 (5) | C26—C27 | 1.402 (5) |
N4—C23 | 1.358 (5) | C27—C28 | 1.387 (7) |
C1—C2 | 1.388 (6) | C28—C29 | 1.365 (7) |
C1—H1 | 0.9300 | C28—H28 | 0.9300 |
C2—C3 | 1.355 (7) | C29—C30 | 1.389 (6) |
C2—H2 | 0.9300 | C29—H29 | 0.9300 |
C3—C4 | 1.398 (7) | C30—C31 | 1.374 (5) |
C3—H3 | 0.9300 | C31—H31 | 0.9300 |
C4—C12 | 1.399 (5) | ||
O1w—Mn1—O2w | 91.6 (1) | C11—C7—C6 | 119.7 (4) |
O1w—Mn1—N1 | 166.2 (1) | C8—C7—C6 | 123.5 (4) |
O1w—Mn1—N2 | 92.4 (1) | C9—C8—C7 | 120.3 (4) |
O1w—Mn1—N3 | 89.0 (1) | C9—C8—H8 | 119.8 |
O1w—Mn1—N4 | 96.1 (1) | C7—C8—H8 | 119.8 |
O2w—Mn1—N1 | 91.2 (1) | C8—C9—C10 | 119.1 (4) |
O2w—Mn1—N2 | 101.7 (1) | C8—C9—H9 | 120.5 |
O2w—Mn1—N3 | 166.5 (1) | C10—C9—H9 | 120.5 |
O2w—Mn1—N4 | 93.5 (1) | N2—C10—C9 | 123.0 (4) |
N1—Mn1—N2 | 73.8 (1) | N2—C10—H10 | 118.5 |
N1—Mn1—N3 | 91.4 (1) | C9—C10—H10 | 118.5 |
N1—Mn1—N4 | 97.2 (1) | N2—C11—C7 | 122.4 (3) |
N2—Mn1—N3 | 91.7 (1) | N2—C11—C12 | 118.1 (3) |
N2—Mn1—N4 | 162.3 (1) | C7—C11—C12 | 119.4 (3) |
N3—Mn1—N4 | 73.1 (1) | N1—C12—C4 | 122.8 (3) |
O4'—S1—O5 | 132.7 (6) | N1—C12—C11 | 117.8 (3) |
O4'—S1—O6 | 66.4 (6) | C4—C12—C11 | 119.4 (3) |
O5—S1—O6 | 115.0 (3) | N3—C13—C14 | 123.7 (4) |
O4'—S1—O5' | 114.4 (7) | N3—C13—H13 | 118.2 |
O4'—S1—O6' | 112.2 (6) | C14—C13—H13 | 118.2 |
O5—S1—O6' | 75.0 (8) | C15—C14—C13 | 118.6 (4) |
O6—S1—O6' | 47.6 (7) | C15—C14—H14 | 120.7 |
O5'—S1—O6' | 110.0 (6) | C13—C14—H14 | 120.7 |
O5—S1—O4 | 110.6 (3) | C14—C15—C16 | 120.4 (4) |
O6—S1—O4 | 109.9 (3) | C14—C15—H15 | 119.8 |
O5'—S1—O4 | 78.6 (8) | C16—C15—H15 | 119.8 |
O6'—S1—O4 | 152.5 (7) | C15—C16—C24 | 117.0 (4) |
O4'—S1—C30 | 115.7 (6) | C15—C16—C17 | 123.8 (4) |
O5—S1—C30 | 108.6 (2) | C24—C16—C17 | 119.2 (4) |
O6—S1—C30 | 107.8 (2) | C18—C17—C16 | 121.1 (4) |
O5'—S1—C30 | 104.3 (10) | C18—C17—H17 | 119.4 |
O6'—S1—C30 | 98.9 (8) | C16—C17—H17 | 119.4 |
O4—S1—C30 | 104.2 (3) | C17—C18—C19 | 121.4 (4) |
C27—O3—H3o | 109.5 | C17—C18—H18 | 119.3 |
Mn1—O1w—H1w1 | 118.0 | C19—C18—H18 | 119.3 |
Mn1—O1w—H1w2 | 114.1 | C20—C19—C23 | 116.7 (4) |
H1w1—O1w—H1w2 | 109.3 | C20—C19—C18 | 124.1 (4) |
Mn1—O2w—H2w1 | 120.9 | C23—C19—C18 | 119.1 (4) |
Mn1—O2w—H2w2 | 127.6 | C21—C20—C19 | 120.2 (4) |
H2w1—O2w—H2w2 | 111.1 | C21—C20—H20 | 119.9 |
H3w1—O3w—H3w2 | 110.8 | C19—C20—H20 | 119.9 |
H4w1—O4w—H4w2 | 108.5 | C20—C21—C22 | 119.3 (4) |
H5w1—O5w—H5w2 | 109.2 | C20—C21—H21 | 120.3 |
H6w1—O6w—H6w2 | 108.9 | C22—C21—H21 | 120.3 |
C1—N1—C12 | 117.7 (3) | N4—C22—C21 | 123.1 (4) |
C1—N1—Mn1 | 127.0 (3) | N4—C22—H22 | 118.4 |
C12—N1—Mn1 | 115.2 (2) | C21—C22—H22 | 118.4 |
C10—N2—C11 | 118.3 (3) | N4—C23—C19 | 122.9 (4) |
C10—N2—Mn1 | 126.7 (3) | N4—C23—C24 | 118.1 (3) |
C11—N2—Mn1 | 114.9 (2) | C19—C23—C24 | 119.0 (4) |
C13—N3—C24 | 118.2 (3) | N3—C24—C16 | 122.1 (3) |
C13—N3—Mn1 | 126.4 (3) | N3—C24—C23 | 117.8 (3) |
C24—N3—Mn1 | 115.4 (2) | C16—C24—C23 | 120.1 (3) |
C22—N4—C23 | 117.6 (3) | O1—C25—O2 | 124.7 (4) |
C22—N4—Mn1 | 126.7 (3) | O1—C25—C26 | 118.8 (4) |
C23—N4—Mn1 | 115.5 (2) | O2—C25—C26 | 116.5 (4) |
N1—C1—C2 | 123.4 (4) | C31—C26—C27 | 118.2 (4) |
N1—C1—H1 | 118.3 | C31—C26—C25 | 120.4 (3) |
C2—C1—H1 | 118.3 | C27—C26—C25 | 121.5 (4) |
C3—C2—C1 | 118.8 (4) | O3—C27—C28 | 118.8 (4) |
C3—C2—H2 | 120.6 | O3—C27—C26 | 121.1 (4) |
C1—C2—H2 | 120.6 | C28—C27—C26 | 120.1 (4) |
C2—C3—C4 | 120.3 (4) | C29—C28—C27 | 120.3 (4) |
C2—C3—H3 | 119.9 | C29—C28—H28 | 119.9 |
C4—C3—H3 | 119.9 | C27—C28—H28 | 119.9 |
C12—C4—C3 | 117.0 (4) | C28—C29—C30 | 120.5 (4) |
C12—C4—C5 | 118.8 (4) | C28—C29—H29 | 119.7 |
C3—C4—C5 | 124.2 (4) | C30—C29—H29 | 119.7 |
C6—C5—C4 | 122.0 (4) | C31—C30—C29 | 119.3 (4) |
C6—C5—H5 | 119.0 | C31—C30—S1 | 120.4 (3) |
C4—C5—H5 | 119.0 | C29—C30—S1 | 120.3 (3) |
C5—C6—C7 | 120.6 (4) | C30—C31—C26 | 121.4 (4) |
C5—C6—H6 | 119.7 | C30—C31—H31 | 119.3 |
C7—C6—H6 | 119.7 | C26—C31—H31 | 119.3 |
C11—C7—C8 | 116.8 (4) | ||
O2w—Mn1—N1—C1 | −78.1 (3) | C5—C4—C12—C11 | −0.8 (6) |
O1w—Mn1—N1—C1 | −179.5 (4) | N2—C11—C12—N1 | −1.1 (5) |
N2—Mn1—N1—C1 | −180.0 (4) | C7—C11—C12—N1 | 179.3 (3) |
N4—Mn1—N1—C1 | 15.6 (4) | N2—C11—C12—C4 | 179.2 (3) |
N3—Mn1—N1—C1 | 88.7 (3) | C7—C11—C12—C4 | −0.4 (5) |
O2w—Mn1—N1—C12 | 99.5 (3) | C24—N3—C13—C14 | −0.1 (6) |
O1w—Mn1—N1—C12 | −1.9 (6) | Mn1—N3—C13—C14 | 177.7 (3) |
N2—Mn1—N1—C12 | −2.3 (2) | N3—C13—C14—C15 | −0.9 (6) |
N4—Mn1—N1—C12 | −166.8 (2) | C13—C14—C15—C16 | 1.0 (6) |
N3—Mn1—N1—C12 | −93.7 (3) | C14—C15—C16—C24 | −0.2 (6) |
O2w—Mn1—N2—C10 | 93.2 (3) | C14—C15—C16—C17 | 178.6 (4) |
O1w—Mn1—N2—C10 | 1.1 (3) | C15—C16—C17—C18 | −178.4 (4) |
N1—Mn1—N2—C10 | −179.0 (3) | C24—C16—C17—C18 | 0.4 (6) |
N4—Mn1—N2—C10 | −117.9 (4) | C16—C17—C18—C19 | −0.5 (7) |
N3—Mn1—N2—C10 | −88.0 (3) | C17—C18—C19—C20 | −177.9 (4) |
O2w—Mn1—N2—C11 | −86.0 (2) | C17—C18—C19—C23 | 0.3 (6) |
O1w—Mn1—N2—C11 | −178.1 (2) | C23—C19—C20—C21 | 0.5 (6) |
N1—Mn1—N2—C11 | 1.8 (2) | C18—C19—C20—C21 | 178.7 (4) |
N4—Mn1—N2—C11 | 62.9 (4) | C19—C20—C21—C22 | 0.2 (6) |
N3—Mn1—N2—C11 | 92.8 (2) | C23—N4—C22—C21 | −1.0 (6) |
O2w—Mn1—N3—C13 | −176.9 (4) | Mn1—N4—C22—C21 | −176.6 (3) |
O1w—Mn1—N3—C13 | −84.2 (3) | C20—C21—C22—N4 | 0.1 (6) |
N1—Mn1—N3—C13 | 82.0 (3) | C22—N4—C23—C19 | 1.7 (5) |
N2—Mn1—N3—C13 | 8.1 (3) | Mn1—N4—C23—C19 | 177.8 (3) |
N4—Mn1—N3—C13 | 179.0 (3) | C22—N4—C23—C24 | −178.2 (3) |
O2w—Mn1—N3—C24 | 0.9 (6) | Mn1—N4—C23—C24 | −2.1 (4) |
O1w—Mn1—N3—C24 | 93.6 (2) | C20—C19—C23—N4 | −1.4 (5) |
N1—Mn1—N3—C24 | −100.2 (2) | C18—C19—C23—N4 | −179.8 (3) |
N2—Mn1—N3—C24 | −174.0 (2) | C20—C19—C23—C24 | 178.4 (3) |
N4—Mn1—N3—C24 | −3.1 (2) | C18—C19—C23—C24 | 0.1 (5) |
O2w—Mn1—N4—C22 | −0.6 (3) | C13—N3—C24—C16 | 0.9 (5) |
O1w—Mn1—N4—C22 | 91.3 (3) | Mn1—N3—C24—C16 | −177.2 (3) |
N1—Mn1—N4—C22 | −92.3 (3) | C13—N3—C24—C23 | −178.8 (3) |
N2—Mn1—N4—C22 | −150.2 (4) | Mn1—N3—C24—C23 | 3.2 (4) |
N3—Mn1—N4—C22 | 178.4 (3) | C15—C16—C24—N3 | −0.7 (5) |
O2w—Mn1—N4—C23 | −176.3 (2) | C17—C16—C24—N3 | −179.6 (3) |
O1w—Mn1—N4—C23 | −84.4 (2) | C15—C16—C24—C23 | 178.9 (3) |
N1—Mn1—N4—C23 | 92.1 (2) | C17—C16—C24—C23 | 0.1 (5) |
N2—Mn1—N4—C23 | 34.1 (5) | N4—C23—C24—N3 | −0.8 (5) |
N3—Mn1—N4—C23 | 2.7 (2) | C19—C23—C24—N3 | 179.4 (3) |
C12—N1—C1—C2 | 0.2 (7) | N4—C23—C24—C16 | 179.6 (3) |
Mn1—N1—C1—C2 | 177.8 (4) | C19—C23—C24—C16 | −0.3 (5) |
N1—C1—C2—C3 | −0.9 (8) | O1—C25—C26—C31 | −4.2 (6) |
C1—C2—C3—C4 | 1.1 (9) | O2—C25—C26—C31 | 176.7 (4) |
C2—C3—C4—C12 | −0.8 (8) | O1—C25—C26—C27 | 176.2 (4) |
C2—C3—C4—C5 | 179.8 (5) | O2—C25—C26—C27 | −2.9 (6) |
C12—C4—C5—C6 | 1.2 (7) | C31—C26—C27—O3 | −176.7 (4) |
C3—C4—C5—C6 | −179.4 (5) | C25—C26—C27—O3 | 2.9 (6) |
C4—C5—C6—C7 | −0.4 (7) | C31—C26—C27—C28 | 2.3 (6) |
C5—C6—C7—C11 | −0.8 (6) | C25—C26—C27—C28 | −178.1 (4) |
C5—C6—C7—C8 | 179.4 (4) | O3—C27—C28—C29 | 177.4 (5) |
C11—C7—C8—C9 | −1.0 (5) | C26—C27—C28—C29 | −1.6 (7) |
C6—C7—C8—C9 | 178.8 (4) | C27—C28—C29—C30 | 0.2 (7) |
C7—C8—C9—C10 | 0.0 (6) | C28—C29—C30—C31 | 0.4 (7) |
C11—N2—C10—C9 | −0.4 (5) | C28—C29—C30—S1 | −177.3 (4) |
Mn1—N2—C10—C9 | −179.5 (3) | O4'—S1—C30—C31 | −48.1 (8) |
C8—C9—C10—N2 | 0.7 (6) | O5—S1—C30—C31 | 148.9 (4) |
C10—N2—C11—C7 | −0.7 (5) | O6—S1—C30—C31 | 23.6 (4) |
Mn1—N2—C11—C7 | 178.5 (3) | O5'—S1—C30—C31 | −174.8 (9) |
C10—N2—C11—C12 | 179.7 (3) | O6'—S1—C30—C31 | 71.8 (9) |
Mn1—N2—C11—C12 | −1.0 (4) | O4—S1—C30—C31 | −93.1 (4) |
C8—C7—C11—N2 | 1.4 (5) | O4'—S1—C30—C29 | 129.6 (8) |
C6—C7—C11—N2 | −178.4 (3) | O5—S1—C30—C29 | −33.4 (4) |
C8—C7—C11—C12 | −179.0 (3) | O6—S1—C30—C29 | −158.7 (4) |
C6—C7—C11—C12 | 1.2 (5) | O5'—S1—C30—C29 | 2.9 (10) |
C1—N1—C12—C4 | 0.2 (6) | O6'—S1—C30—C29 | −110.5 (9) |
Mn1—N1—C12—C4 | −177.7 (3) | O4—S1—C30—C29 | 84.6 (4) |
C1—N1—C12—C11 | −179.5 (3) | C29—C30—C31—C26 | 0.3 (6) |
Mn1—N1—C12—C11 | 2.7 (4) | S1—C30—C31—C26 | 178.0 (3) |
C3—C4—C12—N1 | 0.1 (6) | C27—C26—C31—C30 | −1.7 (5) |
C5—C4—C12—N1 | 179.5 (4) | C25—C26—C31—C30 | 178.7 (3) |
C3—C4—C12—C11 | 179.8 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3o···O2 | 0.85 | 1.78 | 2.512 (5) | 143 |
O1w—H1w1···O3w | 0.85 | 1.89 | 2.74 (1) | 177 |
O1w—H1w2···O4w | 0.85 | 1.86 | 2.687 (4) | 166 |
O2w—H2w1···O1 | 0.85 | 1.76 | 2.601 (4) | 170 |
O2w—H2w2···O4i | 0.84 | 1.94 | 2.776 (5) | 175 |
O2w—H2w2···O4′i | 0.84 | 1.94 | 2.685 (13) | 147 |
O3w—H3w1···O4i | 0.88 | 1.96 | 2.84 (1) | 174 |
O4w—H4w1···O5ii | 0.85 | 1.94 | 2.791 (5) | 180 |
O4w—H4w1···O5′ii | 0.85 | 2.11 | 2.91 (2) | 156 |
O4w—H4w2···O5w | 0.85 | 1.90 | 2.748 (4) | 172 |
O5w—H5w1···O6iii | 0.85 | 2.07 | 2.908 (6) | 168 |
O5w—H5w1···O4′iii | 0.85 | 2.02 | 2.78 (1) | 148 |
O5w—H5w2···O2iv | 0.85 | 1.94 | 2.791 (4) | 175 |
O6w—H6w1···O5ii | 0.86 | 2.28 | 3.098 (7) | 160 |
O6w—H6w1···O5′ii | 0.86 | 2.20 | 2.89 (2) | 137 |
O6w—H6w2···O3w | 0.85 | 2.13 | 2.61 (1) | 116 |
Symmetry codes: (i) −x+2, −y+2, −z+2; (ii) x−1, y, z−1; (iii) −x+1, −y+2, −z+2; (iv) x−1, y, z. |
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