Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807019058/su2011sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807019058/su2011Isup2.hkl |
CCDC reference: 647349
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.009 Å
- R factor = 0.074
- wR factor = 0.209
- Data-to-parameter ratio = 17.7
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT415_ALERT_2_B Short Inter D-H..H-X H5B .. H10A .. 2.00 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H6A .. H27A .. 1.93 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H1WA .. H3WB .. 1.56 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H2WB .. H4WB .. 1.80 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H2WB .. H12B .. 2.02 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H3WA .. H13B .. 2.09 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O5 - H5B ... ? PLAT420_ALERT_2_B D-H Without Acceptor O6 - H6A ... ? PLAT420_ALERT_2_B D-H Without Acceptor O4W - H4WA ... ? PLAT420_ALERT_2_B D-H Without Acceptor O12 - H12A ... ?
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 44 Perc. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 2000 Deg. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT414_ALERT_2_C Short Intra D-H..H-X H5B .. H24A .. 1.98 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H2WA .. H12B .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 10 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
[Mn2(C14H8O4)2(C10H8N2)2(H2O)5]·4H2O | Z = 2 |
Mr = 1064.80 | F(000) = 1104 |
Triclinic, P1 | Dx = 1.403 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.014 (3) Å | Cell parameters from 6185 reflections |
b = 13.167 (5) Å | θ = 1.6–28.5° |
c = 20.051 (6) Å | µ = 0.58 mm−1 |
α = 79.50 (2)° | T = 293 K |
β = 75.92 (2)° | Block, pink |
γ = 86.08 (2)° | 0.34 × 0.29 × 0.18 mm |
V = 2520.6 (15) Å3 |
Bruker SMART CCD area-detector diffractometer | 11306 independent reflections |
Radiation source: fine-focus sealed tube | 5019 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
φ and ω scans | θmax = 28.5°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→12 |
Tmin = 0.823, Tmax = 0.904 | k = −16→15 |
16503 measured reflections | l = −23→25 |
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)] = 0.074 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.209 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0794P)2] where P = (Fo2 + 2Fc2)/3 |
11306 reflections | (Δ/σ)max < 0.001 |
640 parameters | Δρmax = 0.54 e Å−3 |
0 restraints | Δρmin = −0.49 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 | ||
Mn1 | 1.21991 (7) | 0.21329 (6) | 0.09624 (4) | 0.0478 (2) | |
Mn2 | 0.83988 (7) | 0.48961 (6) | 0.32323 (4) | 0.0406 (2) | |
O1 | 0.7267 (4) | 0.8042 (3) | 0.12015 (19) | 0.0649 (11) | |
O1W | 1.3060 (4) | 0.5537 (3) | 0.0268 (2) | 0.0833 (13) | |
H1WA | 1.3654 | 0.5740 | −0.0108 | 0.100* | |
H1WB | 1.2630 | 0.5973 | 0.0512 | 0.100* | |
O2 | 0.9162 (4) | 0.7230 (3) | 0.14285 (18) | 0.0694 (12) | |
O2W | 1.0402 (4) | 0.6410 (4) | 0.0350 (2) | 0.0919 (14) | |
H2WA | 1.0863 | 0.6958 | 0.0221 | 0.110* | |
H2WB | 1.0241 | 0.6089 | 0.0048 | 0.110* | |
O3 | 0.6088 (4) | 0.5335 (3) | 0.21262 (19) | 0.0600 (10) | |
O3W | 0.5484 (4) | 0.5467 (4) | 0.0841 (2) | 0.0869 (14) | |
H3WA | 0.5045 | 0.6028 | 0.0743 | 0.104* | |
H3WB | 0.5518 | 0.4986 | 0.0606 | 0.104* | |
O4 | 0.6761 (3) | 0.5929 (3) | 0.29596 (16) | 0.0455 (8) | |
O4W | 0.8818 (8) | 0.4690 (6) | 0.1009 (4) | 0.188 (3) | |
H4WA | 0.8290 | 0.4305 | 0.0897 | 0.225* | |
H4WB | 0.9426 | 0.5036 | 0.0694 | 0.225* | |
O5 | 0.9825 (3) | 0.5836 (3) | 0.24327 (18) | 0.0583 (10) | |
H5B | 1.0252 | 0.6300 | 0.2536 | 0.070* | |
H5C | 0.9968 | 0.5748 | 0.2011 | 0.070* | |
O6 | 0.7591 (3) | 0.3874 (3) | 0.27064 (18) | 0.0566 (10) | |
H6A | 0.6973 | 0.3449 | 0.2936 | 0.068* | |
H6B | 0.7891 | 0.3897 | 0.2269 | 0.068* | |
O7 | 1.0146 (3) | 0.3824 (3) | 0.33138 (16) | 0.0456 (8) | |
O8 | 1.1715 (3) | 0.4374 (3) | 0.23427 (18) | 0.0577 (10) | |
O9 | 0.9089 (3) | 0.2431 (3) | 0.20507 (17) | 0.0571 (10) | |
O10 | 1.1168 (3) | 0.1724 (3) | 0.20695 (17) | 0.0518 (9) | |
O11 | 1.2349 (5) | 0.3691 (3) | 0.11281 (19) | 0.0790 (12) | |
H11B | 1.3101 | 0.3892 | 0.1179 | 0.095* | |
H11C | 1.1656 | 0.4104 | 0.1141 | 0.095* | |
O12 | 1.0166 (3) | 0.2177 (3) | 0.07463 (18) | 0.0657 (11) | |
H12A | 0.9868 | 0.1644 | 0.0652 | 0.079* | |
H12B | 0.9670 | 0.2727 | 0.0757 | 0.079* | |
O13 | 1.2974 (4) | 0.2760 (3) | −0.01381 (18) | 0.0739 (12) | |
H13A | 1.3267 | 0.2354 | −0.0430 | 0.089* | |
H13B | 1.2985 | 0.3410 | −0.0276 | 0.089* | |
N1 | 0.8805 (4) | 0.5726 (3) | 0.4063 (2) | 0.0482 (11) | |
N2 | 0.7061 (4) | 0.4218 (3) | 0.4289 (2) | 0.0451 (10) | |
N3 | 1.4313 (4) | 0.1669 (4) | 0.1116 (2) | 0.0544 (12) | |
N4 | 1.2571 (5) | 0.0485 (4) | 0.0810 (2) | 0.0565 (12) | |
C1 | 0.7834 (5) | 0.8140 (4) | 0.2275 (3) | 0.0452 (12) | |
C2 | 0.8973 (6) | 0.8508 (4) | 0.2446 (3) | 0.0598 (15) | |
H2A | 0.9829 | 0.8508 | 0.2135 | 0.072* | |
C3 | 0.8859 (7) | 0.8864 (5) | 0.3056 (4) | 0.079 (2) | |
H3A | 0.9622 | 0.9113 | 0.3157 | 0.095* | |
C4 | 0.7596 (7) | 0.8846 (5) | 0.3517 (3) | 0.0713 (18) | |
H4A | 0.7510 | 0.9054 | 0.3945 | 0.086* | |
C5 | 0.6450 (6) | 0.8522 (4) | 0.3353 (3) | 0.0567 (14) | |
H5A | 0.5597 | 0.8546 | 0.3665 | 0.068* | |
C6 | 0.6540 (5) | 0.8158 (4) | 0.2728 (3) | 0.0447 (12) | |
C7 | 0.5229 (5) | 0.7839 (4) | 0.2606 (2) | 0.0433 (12) | |
C8 | 0.4162 (5) | 0.8573 (4) | 0.2615 (3) | 0.0559 (14) | |
H8A | 0.4299 | 0.9231 | 0.2688 | 0.067* | |
C9 | 0.2899 (6) | 0.8347 (5) | 0.2517 (3) | 0.0676 (17) | |
H9A | 0.2194 | 0.8847 | 0.2537 | 0.081* | |
C10 | 0.2685 (6) | 0.7390 (5) | 0.2392 (3) | 0.0645 (16) | |
H10A | 0.1849 | 0.7238 | 0.2312 | 0.077* | |
C11 | 0.3726 (5) | 0.6665 (5) | 0.2385 (3) | 0.0572 (15) | |
H11A | 0.3573 | 0.6010 | 0.2311 | 0.069* | |
C12 | 0.5005 (5) | 0.6858 (4) | 0.2484 (2) | 0.0420 (12) | |
C13 | 0.8091 (5) | 0.7769 (4) | 0.1582 (3) | 0.0466 (13) | |
C14 | 0.6033 (5) | 0.5994 (4) | 0.2521 (3) | 0.0439 (12) | |
C15 | 0.6114 (5) | 0.3517 (4) | 0.4351 (3) | 0.0577 (15) | |
H15A | 0.6070 | 0.3246 | 0.3961 | 0.069* | |
C16 | 0.5196 (6) | 0.3184 (5) | 0.4981 (3) | 0.0683 (17) | |
H16A | 0.4553 | 0.2690 | 0.5012 | 0.082* | |
C17 | 0.5246 (7) | 0.3590 (5) | 0.5558 (3) | 0.0725 (18) | |
H17A | 0.4629 | 0.3387 | 0.5984 | 0.087* | |
C18 | 0.6221 (6) | 0.4296 (5) | 0.5489 (3) | 0.0619 (16) | |
H18A | 0.6284 | 0.4568 | 0.5877 | 0.074* | |
C19 | 0.7120 (5) | 0.4616 (4) | 0.4854 (2) | 0.0460 (12) | |
C20 | 0.8161 (5) | 0.5407 (4) | 0.4729 (3) | 0.0471 (13) | |
C21 | 0.8482 (6) | 0.5815 (5) | 0.5268 (3) | 0.0632 (16) | |
H21A | 0.8015 | 0.5599 | 0.5728 | 0.076* | |
C22 | 0.9479 (7) | 0.6528 (5) | 0.5114 (3) | 0.0707 (18) | |
H22A | 0.9722 | 0.6784 | 0.5470 | 0.085* | |
C23 | 1.0119 (6) | 0.6864 (5) | 0.4435 (3) | 0.0681 (17) | |
H23A | 1.0786 | 0.7365 | 0.4319 | 0.082* | |
C24 | 0.9759 (6) | 0.6443 (4) | 0.3919 (3) | 0.0596 (15) | |
H24A | 1.0199 | 0.6670 | 0.3455 | 0.072* | |
C25 | 1.2274 (5) | 0.2882 (4) | 0.3074 (2) | 0.0411 (12) | |
C26 | 1.3671 (5) | 0.3097 (4) | 0.2912 (3) | 0.0537 (14) | |
H26A | 1.3958 | 0.3760 | 0.2701 | 0.064* | |
C27 | 1.4630 (6) | 0.2346 (5) | 0.3058 (3) | 0.0694 (18) | |
H27A | 1.5554 | 0.2510 | 0.2960 | 0.083* | |
C28 | 1.4234 (6) | 0.1362 (5) | 0.3345 (3) | 0.0726 (19) | |
H28A | 1.4885 | 0.0851 | 0.3436 | 0.087* | |
C29 | 1.2846 (6) | 0.1129 (5) | 0.3503 (3) | 0.0630 (16) | |
H29A | 1.2578 | 0.0454 | 0.3692 | 0.076* | |
C30 | 1.1841 (5) | 0.1894 (4) | 0.3381 (3) | 0.0454 (12) | |
C31 | 1.0369 (5) | 0.1583 (4) | 0.3602 (3) | 0.0452 (12) | |
C32 | 0.9827 (6) | 0.1244 (4) | 0.4312 (3) | 0.0570 (15) | |
H32A | 1.0403 | 0.1180 | 0.4619 | 0.068* | |
C33 | 0.8465 (6) | 0.1003 (5) | 0.4569 (3) | 0.0677 (17) | |
H33A | 0.8130 | 0.0773 | 0.5044 | 0.081* | |
C34 | 0.7593 (6) | 0.1102 (4) | 0.4122 (3) | 0.0669 (17) | |
H34A | 0.6664 | 0.0960 | 0.4296 | 0.080* | |
C35 | 0.8112 (5) | 0.1415 (4) | 0.3415 (3) | 0.0509 (13) | |
H35A | 0.7527 | 0.1466 | 0.3113 | 0.061* | |
C36 | 0.9487 (5) | 0.1653 (4) | 0.3145 (3) | 0.0405 (11) | |
C37 | 0.9975 (5) | 0.1957 (4) | 0.2362 (3) | 0.0425 (12) | |
C38 | 1.1288 (5) | 0.3752 (4) | 0.2904 (3) | 0.0396 (11) | |
C39 | 1.5156 (6) | 0.2309 (5) | 0.1254 (3) | 0.0722 (18) | |
H39A | 1.4874 | 0.2995 | 0.1263 | 0.087* | |
C40 | 1.6417 (7) | 0.1996 (7) | 0.1384 (4) | 0.086 (2) | |
H40A | 1.6977 | 0.2463 | 0.1476 | 0.103* | |
C41 | 1.6832 (7) | 0.0996 (8) | 0.1375 (4) | 0.094 (2) | |
H41A | 1.7675 | 0.0764 | 0.1471 | 0.112* | |
C42 | 1.6009 (6) | 0.0340 (6) | 0.1226 (3) | 0.0774 (19) | |
H42A | 1.6286 | −0.0347 | 0.1218 | 0.093* | |
C43 | 1.4748 (5) | 0.0692 (4) | 0.1085 (3) | 0.0537 (14) | |
C44 | 1.3799 (6) | 0.0048 (5) | 0.0891 (3) | 0.0585 (15) | |
C45 | 1.4142 (8) | −0.0946 (5) | 0.0789 (3) | 0.0783 (19) | |
H45A | 1.4987 | −0.1238 | 0.0846 | 0.094* | |
C46 | 1.3246 (9) | −0.1499 (6) | 0.0605 (4) | 0.094 (2) | |
H46A | 1.3493 | −0.2166 | 0.0521 | 0.113* | |
C47 | 1.1976 (8) | −0.1092 (6) | 0.0541 (3) | 0.088 (2) | |
H47A | 1.1337 | −0.1479 | 0.0435 | 0.106* | |
C48 | 1.1687 (7) | −0.0083 (5) | 0.0640 (3) | 0.0800 (19) | |
H48A | 1.0841 | 0.0215 | 0.0587 | 0.096* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0428 (5) | 0.0561 (5) | 0.0468 (5) | 0.0054 (4) | −0.0123 (4) | −0.0145 (4) |
Mn2 | 0.0426 (4) | 0.0461 (5) | 0.0339 (4) | 0.0024 (3) | −0.0089 (3) | −0.0099 (3) |
O1 | 0.066 (3) | 0.079 (3) | 0.054 (2) | 0.024 (2) | −0.021 (2) | −0.024 (2) |
O1W | 0.087 (3) | 0.089 (3) | 0.070 (3) | 0.009 (3) | −0.011 (2) | −0.018 (2) |
O2 | 0.063 (3) | 0.089 (3) | 0.044 (2) | 0.031 (2) | −0.0034 (18) | −0.007 (2) |
O2W | 0.105 (3) | 0.106 (4) | 0.065 (3) | 0.034 (3) | −0.023 (2) | −0.025 (3) |
O3 | 0.075 (3) | 0.054 (2) | 0.065 (3) | 0.013 (2) | −0.038 (2) | −0.024 (2) |
O3W | 0.094 (3) | 0.101 (4) | 0.075 (3) | 0.002 (3) | −0.023 (2) | −0.035 (3) |
O4 | 0.047 (2) | 0.050 (2) | 0.042 (2) | 0.0054 (16) | −0.0137 (16) | −0.0111 (16) |
O4W | 0.243 (8) | 0.176 (8) | 0.147 (6) | −0.017 (6) | −0.037 (6) | −0.041 (5) |
O5 | 0.059 (2) | 0.061 (2) | 0.047 (2) | −0.0031 (19) | −0.0058 (17) | 0.0005 (18) |
O6 | 0.066 (2) | 0.056 (2) | 0.054 (2) | −0.0010 (19) | −0.0184 (18) | −0.0202 (19) |
O7 | 0.040 (2) | 0.049 (2) | 0.045 (2) | 0.0068 (16) | −0.0080 (16) | −0.0077 (16) |
O8 | 0.060 (2) | 0.047 (2) | 0.052 (2) | 0.0050 (18) | 0.0053 (18) | 0.0001 (19) |
O9 | 0.051 (2) | 0.079 (3) | 0.047 (2) | 0.022 (2) | −0.0190 (18) | −0.024 (2) |
O10 | 0.040 (2) | 0.070 (3) | 0.044 (2) | 0.0076 (18) | −0.0085 (16) | −0.0125 (18) |
O11 | 0.111 (3) | 0.065 (3) | 0.061 (3) | −0.001 (2) | −0.015 (2) | −0.019 (2) |
O12 | 0.051 (2) | 0.085 (3) | 0.068 (3) | 0.010 (2) | −0.0205 (19) | −0.026 (2) |
O13 | 0.101 (3) | 0.073 (3) | 0.049 (2) | −0.006 (2) | −0.012 (2) | −0.017 (2) |
N1 | 0.058 (3) | 0.050 (3) | 0.037 (2) | −0.002 (2) | −0.013 (2) | −0.008 (2) |
N2 | 0.048 (3) | 0.044 (3) | 0.041 (2) | 0.002 (2) | −0.0054 (19) | −0.010 (2) |
N3 | 0.046 (3) | 0.063 (3) | 0.055 (3) | −0.001 (2) | −0.011 (2) | −0.013 (2) |
N4 | 0.051 (3) | 0.058 (3) | 0.063 (3) | −0.006 (2) | −0.009 (2) | −0.019 (2) |
C1 | 0.051 (3) | 0.038 (3) | 0.049 (3) | 0.002 (2) | −0.018 (3) | −0.005 (2) |
C2 | 0.054 (4) | 0.056 (4) | 0.072 (4) | −0.001 (3) | −0.018 (3) | −0.014 (3) |
C3 | 0.073 (5) | 0.066 (4) | 0.114 (6) | −0.005 (4) | −0.040 (4) | −0.028 (4) |
C4 | 0.093 (5) | 0.063 (4) | 0.072 (4) | −0.004 (4) | −0.035 (4) | −0.027 (3) |
C5 | 0.063 (4) | 0.049 (3) | 0.058 (4) | 0.001 (3) | −0.009 (3) | −0.017 (3) |
C6 | 0.052 (3) | 0.029 (3) | 0.052 (3) | 0.009 (2) | −0.012 (3) | −0.009 (2) |
C7 | 0.037 (3) | 0.051 (3) | 0.038 (3) | 0.003 (2) | −0.004 (2) | −0.006 (2) |
C8 | 0.049 (3) | 0.050 (3) | 0.057 (4) | 0.009 (3) | 0.003 (3) | −0.005 (3) |
C9 | 0.039 (3) | 0.080 (5) | 0.073 (4) | 0.015 (3) | −0.007 (3) | 0.002 (4) |
C10 | 0.041 (3) | 0.071 (4) | 0.076 (4) | 0.000 (3) | −0.012 (3) | −0.002 (3) |
C11 | 0.049 (3) | 0.063 (4) | 0.056 (4) | −0.006 (3) | −0.012 (3) | 0.001 (3) |
C12 | 0.037 (3) | 0.047 (3) | 0.042 (3) | 0.002 (2) | −0.011 (2) | −0.005 (2) |
C13 | 0.042 (3) | 0.045 (3) | 0.046 (3) | −0.002 (3) | −0.003 (2) | −0.002 (3) |
C14 | 0.042 (3) | 0.044 (3) | 0.044 (3) | −0.005 (2) | −0.010 (2) | −0.003 (2) |
C15 | 0.061 (4) | 0.061 (4) | 0.047 (3) | −0.008 (3) | −0.002 (3) | −0.014 (3) |
C16 | 0.070 (4) | 0.054 (4) | 0.070 (4) | −0.012 (3) | 0.004 (3) | −0.008 (3) |
C17 | 0.081 (5) | 0.068 (4) | 0.051 (4) | 0.000 (4) | 0.011 (3) | −0.001 (3) |
C18 | 0.074 (4) | 0.065 (4) | 0.039 (3) | 0.004 (3) | −0.001 (3) | −0.008 (3) |
C19 | 0.052 (3) | 0.046 (3) | 0.036 (3) | 0.003 (3) | −0.007 (2) | −0.005 (2) |
C20 | 0.056 (3) | 0.050 (3) | 0.039 (3) | 0.011 (3) | −0.016 (2) | −0.013 (3) |
C21 | 0.095 (5) | 0.061 (4) | 0.038 (3) | 0.001 (4) | −0.021 (3) | −0.013 (3) |
C22 | 0.105 (5) | 0.066 (4) | 0.056 (4) | 0.004 (4) | −0.043 (4) | −0.019 (3) |
C23 | 0.088 (5) | 0.060 (4) | 0.065 (4) | −0.019 (3) | −0.030 (4) | −0.011 (3) |
C24 | 0.071 (4) | 0.064 (4) | 0.045 (3) | −0.015 (3) | −0.015 (3) | −0.007 (3) |
C25 | 0.041 (3) | 0.042 (3) | 0.043 (3) | 0.006 (2) | −0.013 (2) | −0.013 (2) |
C26 | 0.041 (3) | 0.061 (4) | 0.063 (4) | −0.001 (3) | −0.016 (3) | −0.017 (3) |
C27 | 0.039 (3) | 0.082 (5) | 0.095 (5) | 0.007 (3) | −0.023 (3) | −0.027 (4) |
C28 | 0.056 (4) | 0.070 (5) | 0.101 (5) | 0.023 (3) | −0.045 (4) | −0.013 (4) |
C29 | 0.062 (4) | 0.051 (4) | 0.082 (4) | 0.007 (3) | −0.032 (3) | −0.008 (3) |
C30 | 0.046 (3) | 0.052 (3) | 0.044 (3) | 0.006 (3) | −0.017 (2) | −0.015 (3) |
C31 | 0.048 (3) | 0.037 (3) | 0.049 (3) | 0.004 (2) | −0.014 (2) | −0.003 (2) |
C32 | 0.071 (4) | 0.054 (4) | 0.042 (3) | 0.003 (3) | −0.016 (3) | 0.001 (3) |
C33 | 0.069 (4) | 0.064 (4) | 0.057 (4) | −0.010 (3) | 0.011 (3) | −0.007 (3) |
C34 | 0.054 (4) | 0.058 (4) | 0.081 (5) | −0.009 (3) | 0.001 (3) | −0.010 (3) |
C35 | 0.046 (3) | 0.048 (3) | 0.061 (4) | −0.001 (3) | −0.013 (3) | −0.012 (3) |
C36 | 0.043 (3) | 0.033 (3) | 0.045 (3) | 0.001 (2) | −0.010 (2) | −0.007 (2) |
C37 | 0.041 (3) | 0.047 (3) | 0.047 (3) | 0.000 (2) | −0.017 (3) | −0.016 (3) |
C38 | 0.042 (3) | 0.038 (3) | 0.044 (3) | 0.001 (2) | −0.016 (2) | −0.014 (2) |
C39 | 0.048 (4) | 0.084 (5) | 0.093 (5) | −0.002 (3) | −0.022 (3) | −0.030 (4) |
C40 | 0.054 (4) | 0.117 (7) | 0.096 (5) | −0.014 (4) | −0.023 (4) | −0.032 (5) |
C41 | 0.047 (4) | 0.130 (8) | 0.096 (6) | 0.010 (5) | −0.021 (4) | 0.000 (5) |
C42 | 0.061 (4) | 0.078 (5) | 0.081 (5) | 0.013 (4) | −0.009 (4) | −0.001 (4) |
C43 | 0.048 (3) | 0.056 (4) | 0.048 (3) | 0.006 (3) | −0.003 (3) | 0.002 (3) |
C44 | 0.064 (4) | 0.052 (4) | 0.047 (3) | 0.003 (3) | 0.003 (3) | −0.002 (3) |
C45 | 0.097 (5) | 0.058 (4) | 0.075 (5) | 0.000 (4) | −0.008 (4) | −0.014 (4) |
C46 | 0.129 (7) | 0.063 (5) | 0.077 (5) | 0.008 (5) | −0.003 (5) | −0.014 (4) |
C47 | 0.109 (6) | 0.076 (5) | 0.077 (5) | −0.038 (5) | 0.002 (4) | −0.026 (4) |
C48 | 0.086 (5) | 0.078 (5) | 0.077 (5) | −0.018 (4) | −0.008 (4) | −0.025 (4) |
Mn1—O11 | 2.158 (4) | C9—H9A | 0.9300 |
Mn1—O12 | 2.177 (3) | C10—C11 | 1.364 (7) |
Mn1—O13 | 2.178 (4) | C10—H10A | 0.9300 |
Mn1—O10 | 2.193 (3) | C11—C12 | 1.390 (6) |
Mn1—N4 | 2.239 (5) | C11—H11A | 0.9300 |
Mn1—N3 | 2.241 (4) | C12—C14 | 1.485 (7) |
Mn2—O5 | 2.132 (3) | C15—C16 | 1.386 (7) |
Mn2—O6 | 2.158 (3) | C15—H15A | 0.9300 |
Mn2—O4 | 2.168 (3) | C16—C17 | 1.372 (8) |
Mn2—O7 | 2.190 (3) | C16—H16A | 0.9300 |
Mn2—N2 | 2.274 (4) | C17—C18 | 1.360 (8) |
Mn2—N1 | 2.278 (4) | C17—H17A | 0.9300 |
O1—C13 | 1.248 (6) | C18—C19 | 1.381 (7) |
O1W—H1WA | 0.8500 | C18—H18A | 0.9300 |
O1W—H1WB | 0.8499 | C19—C20 | 1.470 (7) |
O2—C13 | 1.250 (6) | C20—C21 | 1.401 (7) |
O2W—H2WA | 0.8500 | C21—C22 | 1.359 (8) |
O2W—H2WB | 0.8500 | C21—H21A | 0.9300 |
O3—C14 | 1.266 (6) | C22—C23 | 1.363 (8) |
O3W—H3WA | 0.8501 | C22—H22A | 0.9300 |
O3W—H3WB | 0.8500 | C23—C24 | 1.387 (7) |
O4—C14 | 1.260 (5) | C23—H23A | 0.9300 |
O4W—H4WA | 0.8501 | C24—H24A | 0.9300 |
O4W—H4WB | 0.8500 | C25—C30 | 1.383 (7) |
O5—H5B | 0.8500 | C25—C26 | 1.394 (6) |
O5—H5C | 0.8501 | C25—C38 | 1.506 (6) |
O6—H6A | 0.8501 | C26—C27 | 1.374 (7) |
O6—H6B | 0.8500 | C26—H26A | 0.9300 |
O7—C38 | 1.245 (5) | C27—C28 | 1.362 (8) |
O8—C38 | 1.264 (6) | C27—H27A | 0.9300 |
O9—C37 | 1.272 (5) | C28—C29 | 1.391 (7) |
O10—C37 | 1.242 (5) | C28—H28A | 0.9300 |
O11—H11B | 0.8501 | C29—C30 | 1.407 (7) |
O11—H11C | 0.8500 | C29—H29A | 0.9300 |
O12—H12A | 0.8499 | C30—C31 | 1.495 (7) |
O12—H12B | 0.8499 | C31—C32 | 1.395 (7) |
O13—H13A | 0.8501 | C31—C36 | 1.407 (6) |
O13—H13B | 0.8499 | C32—C33 | 1.373 (7) |
N1—C24 | 1.334 (6) | C32—H32A | 0.9300 |
N1—C20 | 1.337 (6) | C33—C34 | 1.379 (8) |
N2—C15 | 1.335 (6) | C33—H33A | 0.9300 |
N2—C19 | 1.348 (6) | C34—C35 | 1.382 (7) |
N3—C43 | 1.338 (7) | C34—H34A | 0.9300 |
N3—C39 | 1.340 (7) | C35—C36 | 1.386 (6) |
N4—C48 | 1.338 (7) | C35—H35A | 0.9300 |
N4—C44 | 1.355 (7) | C36—C37 | 1.512 (7) |
C1—C6 | 1.391 (7) | C39—C40 | 1.371 (8) |
C1—C2 | 1.407 (7) | C39—H39A | 0.9300 |
C1—C13 | 1.515 (7) | C40—C41 | 1.355 (10) |
C2—C3 | 1.363 (8) | C40—H40A | 0.9300 |
C2—H2A | 0.9300 | C41—C42 | 1.351 (9) |
C3—C4 | 1.373 (8) | C41—H41A | 0.9300 |
C3—H3A | 0.9300 | C42—C43 | 1.391 (7) |
C4—C5 | 1.382 (7) | C42—H42A | 0.9300 |
C4—H4A | 0.9300 | C43—C44 | 1.478 (8) |
C5—C6 | 1.402 (7) | C44—C45 | 1.369 (8) |
C5—H5A | 0.9300 | C45—C46 | 1.348 (9) |
C6—C7 | 1.494 (7) | C45—H45A | 0.9300 |
C7—C8 | 1.390 (7) | C46—C47 | 1.372 (9) |
C7—C12 | 1.399 (7) | C46—H46A | 0.9300 |
C8—C9 | 1.386 (7) | C47—C48 | 1.380 (9) |
C8—H8A | 0.9300 | C47—H47A | 0.9300 |
C9—C10 | 1.369 (8) | C48—H48A | 0.9300 |
O11—Mn1—O12 | 101.70 (17) | O4—C14—C12 | 118.7 (4) |
O11—Mn1—O13 | 85.11 (15) | O3—C14—C12 | 117.8 (4) |
O12—Mn1—O13 | 87.15 (14) | N2—C15—C16 | 122.0 (5) |
O11—Mn1—O10 | 88.53 (14) | N2—C15—H15A | 119.0 |
O12—Mn1—O10 | 86.95 (13) | C16—C15—H15A | 119.0 |
O13—Mn1—O10 | 170.28 (14) | C17—C16—C15 | 119.3 (6) |
O11—Mn1—N4 | 166.21 (17) | C17—C16—H16A | 120.3 |
O12—Mn1—N4 | 92.01 (16) | C15—C16—H16A | 120.3 |
O13—Mn1—N4 | 94.16 (16) | C18—C17—C16 | 118.2 (5) |
O10—Mn1—N4 | 93.77 (15) | C18—C17—H17A | 120.9 |
O11—Mn1—N3 | 93.34 (17) | C16—C17—H17A | 120.9 |
O12—Mn1—N3 | 164.90 (16) | C17—C18—C19 | 121.1 (5) |
O13—Mn1—N3 | 92.83 (15) | C17—C18—H18A | 119.5 |
O10—Mn1—N3 | 94.88 (14) | C19—C18—H18A | 119.5 |
N4—Mn1—N3 | 72.92 (17) | N2—C19—C18 | 120.4 (5) |
O5—Mn2—O6 | 105.44 (14) | N2—C19—C20 | 115.1 (4) |
O5—Mn2—O4 | 88.27 (13) | C18—C19—C20 | 124.5 (5) |
O6—Mn2—O4 | 83.25 (12) | N1—C20—C21 | 120.8 (5) |
O5—Mn2—O7 | 86.02 (13) | N1—C20—C19 | 116.3 (4) |
O6—Mn2—O7 | 90.25 (13) | C21—C20—C19 | 122.9 (5) |
O4—Mn2—O7 | 169.91 (12) | C22—C21—C20 | 119.7 (5) |
O5—Mn2—N2 | 162.25 (15) | C22—C21—H21A | 120.2 |
O6—Mn2—N2 | 92.28 (14) | C20—C21—H21A | 120.2 |
O4—Mn2—N2 | 92.94 (13) | C21—C22—C23 | 119.4 (5) |
O7—Mn2—N2 | 95.03 (13) | C21—C22—H22A | 120.3 |
O5—Mn2—N1 | 91.42 (15) | C23—C22—H22A | 120.3 |
O6—Mn2—N1 | 163.12 (15) | C22—C23—C24 | 118.8 (6) |
O4—Mn2—N1 | 96.88 (14) | C22—C23—H23A | 120.6 |
O7—Mn2—N1 | 91.58 (13) | C24—C23—H23A | 120.6 |
N2—Mn2—N1 | 70.85 (15) | N1—C24—C23 | 122.4 (5) |
H1WA—O1W—H1WB | 120.0 | N1—C24—H24A | 118.8 |
H2WA—O2W—H2WB | 120.0 | C23—C24—H24A | 118.8 |
H3WA—O3W—H3WB | 120.0 | C30—C25—C26 | 119.7 (5) |
C14—O4—Mn2 | 135.1 (3) | C30—C25—C38 | 122.6 (4) |
H4WA—O4W—H4WB | 120.0 | C26—C25—C38 | 117.7 (5) |
Mn2—O5—H5B | 119.9 | C27—C26—C25 | 121.2 (6) |
Mn2—O5—H5C | 120.1 | C27—C26—H26A | 119.4 |
H5B—O5—H5C | 120.0 | C25—C26—H26A | 119.4 |
Mn2—O6—H6A | 120.0 | C28—C27—C26 | 120.2 (5) |
Mn2—O6—H6B | 120.0 | C28—C27—H27A | 119.9 |
H6A—O6—H6B | 120.0 | C26—C27—H27A | 119.9 |
C38—O7—Mn2 | 130.9 (3) | C27—C28—C29 | 119.5 (5) |
C37—O10—Mn1 | 127.7 (3) | C27—C28—H28A | 120.3 |
Mn1—O11—H11B | 120.0 | C29—C28—H28A | 120.3 |
Mn1—O11—H11C | 120.0 | C28—C29—C30 | 121.2 (6) |
H11B—O11—H11C | 120.0 | C28—C29—H29A | 119.4 |
Mn1—O12—H12A | 119.9 | C30—C29—H29A | 119.4 |
Mn1—O12—H12B | 120.1 | C25—C30—C29 | 118.2 (5) |
H12A—O12—H12B | 120.0 | C25—C30—C31 | 124.4 (4) |
Mn1—O13—H13A | 120.0 | C29—C30—C31 | 117.4 (5) |
Mn1—O13—H13B | 120.0 | C32—C31—C36 | 118.3 (5) |
H13A—O13—H13B | 120.0 | C32—C31—C30 | 117.4 (5) |
C24—N1—C20 | 118.8 (4) | C36—C31—C30 | 124.3 (4) |
C24—N1—Mn2 | 122.3 (3) | C33—C32—C31 | 121.6 (5) |
C20—N1—Mn2 | 118.5 (3) | C33—C32—H32A | 119.2 |
C15—N2—C19 | 119.0 (4) | C31—C32—H32A | 119.2 |
C15—N2—Mn2 | 121.7 (3) | C32—C33—C34 | 120.0 (6) |
C19—N2—Mn2 | 118.9 (3) | C32—C33—H33A | 120.0 |
C43—N3—C39 | 118.0 (5) | C34—C33—H33A | 120.0 |
C43—N3—Mn1 | 118.3 (4) | C33—C34—C35 | 119.5 (5) |
C39—N3—Mn1 | 123.7 (4) | C33—C34—H34A | 120.2 |
C48—N4—C44 | 118.5 (5) | C35—C34—H34A | 120.2 |
C48—N4—Mn1 | 125.0 (4) | C34—C35—C36 | 121.3 (5) |
C44—N4—Mn1 | 116.5 (4) | C34—C35—H35A | 119.4 |
C6—C1—C2 | 119.7 (5) | C36—C35—H35A | 119.4 |
C6—C1—C13 | 123.3 (4) | C35—C36—C31 | 119.3 (5) |
C2—C1—C13 | 117.0 (5) | C35—C36—C37 | 117.7 (4) |
C3—C2—C1 | 122.0 (6) | C31—C36—C37 | 122.9 (4) |
C3—C2—H2A | 119.0 | O10—C37—O9 | 124.8 (5) |
C1—C2—H2A | 119.0 | O10—C37—C36 | 119.5 (4) |
C2—C3—C4 | 118.6 (6) | O9—C37—C36 | 115.7 (4) |
C2—C3—H3A | 120.7 | O7—C38—O8 | 124.7 (4) |
C4—C3—H3A | 120.7 | O7—C38—C25 | 119.6 (5) |
C3—C4—C5 | 120.7 (6) | O8—C38—C25 | 115.7 (4) |
C3—C4—H4A | 119.6 | N3—C39—C40 | 122.9 (6) |
C5—C4—H4A | 119.6 | N3—C39—H39A | 118.6 |
C4—C5—C6 | 121.6 (5) | C40—C39—H39A | 118.6 |
C4—C5—H5A | 119.2 | C41—C40—C39 | 118.8 (7) |
C6—C5—H5A | 119.2 | C41—C40—H40A | 120.6 |
C1—C6—C5 | 117.3 (5) | C39—C40—H40A | 120.6 |
C1—C6—C7 | 126.0 (4) | C42—C41—C40 | 119.4 (6) |
C5—C6—C7 | 116.7 (5) | C42—C41—H41A | 120.3 |
C8—C7—C12 | 118.2 (5) | C40—C41—H41A | 120.3 |
C8—C7—C6 | 117.2 (5) | C41—C42—C43 | 120.0 (7) |
C12—C7—C6 | 124.6 (4) | C41—C42—H42A | 120.0 |
C9—C8—C7 | 121.6 (5) | C43—C42—H42A | 120.0 |
C9—C8—H8A | 119.2 | N3—C43—C42 | 120.8 (6) |
C7—C8—H8A | 119.2 | N3—C43—C44 | 114.9 (5) |
C10—C9—C8 | 120.2 (5) | C42—C43—C44 | 124.2 (6) |
C10—C9—H9A | 119.9 | N4—C44—C45 | 120.9 (6) |
C8—C9—H9A | 119.9 | N4—C44—C43 | 117.2 (5) |
C11—C10—C9 | 118.5 (5) | C45—C44—C43 | 121.9 (6) |
C11—C10—H10A | 120.8 | C46—C45—C44 | 119.6 (7) |
C9—C10—H10A | 120.8 | C46—C45—H45A | 120.2 |
C10—C11—C12 | 123.1 (6) | C44—C45—H45A | 120.2 |
C10—C11—H11A | 118.4 | C45—C46—C47 | 121.0 (7) |
C12—C11—H11A | 118.4 | C45—C46—H46A | 119.5 |
C11—C12—C7 | 118.4 (5) | C47—C46—H46A | 119.5 |
C11—C12—C14 | 118.9 (5) | C46—C47—C48 | 117.1 (7) |
C7—C12—C14 | 122.5 (4) | C46—C47—H47A | 121.4 |
O1—C13—O2 | 125.1 (5) | C48—C47—H47A | 121.4 |
O1—C13—C1 | 118.9 (5) | N4—C48—C47 | 122.8 (7) |
O2—C13—C1 | 115.9 (5) | N4—C48—H48A | 118.6 |
O4—C14—O3 | 123.5 (5) | C47—C48—H48A | 118.6 |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O3Wi | 0.85 | 2.34 | 2.837 (6) | 118 |
O1W—H1WB···O2W | 0.85 | 2.35 | 2.806 (6) | 114 |
O2W—H2WA···O12i | 0.85 | 2.48 | 2.755 (6) | 100 |
O2W—H2WB···O4Wi | 0.85 | 2.47 | 3.222 (9) | 147 |
O3W—H3WA···O1Wii | 0.85 | 2.57 | 2.917 (6) | 106 |
O3W—H3WA···O13i | 0.85 | 2.55 | 2.838 (6) | 101 |
O5—H5C···O2 | 0.85 | 2.29 | 2.646 (5) | 106 |
O3W—H3WB···O1Wi | 0.85 | 2.16 | 2.837 (6) | 136 |
O6—H6B···O4W | 0.85 | 2.52 | 3.326 (9) | 158 |
O6—H6B···O9 | 0.85 | 2.26 | 2.674 (5) | 110 |
O4W—H4WB···O2W | 0.85 | 2.04 | 2.788 (9) | 146 |
O12—H12B···O2Wi | 0.85 | 2.32 | 2.755 (6) | 112 |
O13—H13A···O1i | 0.85 | 1.92 | 2.613 (5) | 138 |
O13—H13B···O3Wi | 0.85 | 2.16 | 2.838 (6) | 136 |
C17—H17A···O4iii | 0.93 | 2.51 | 3.299 (7) | 142 |
C22—H22A···O7iv | 0.93 | 2.46 | 3.211 (7) | 138 |
C42—H42A···O1v | 0.93 | 2.28 | 3.201 (9) | 172 |
Symmetry codes: (i) −x+2, −y+1, −z; (ii) x−1, y, z; (iii) −x+1, −y+1, −z+1; (iv) −x+2, −y+1, −z+1; (v) x+1, y−1, z. |
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