Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015875/om2109sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015875/om2109Isup2.hkl |
CCDC reference: 647291
Key indicators
- Single-crystal X-ray study
- T = 291 K
- Mean (C-C) = 0.002 Å
- R factor = 0.016
- wR factor = 0.039
- Data-to-parameter ratio = 13.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.93 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ba1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.04 PLAT480_ALERT_4_C Long H...A H-Bond Reported H6W .. O8 .. 2.71 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 121 O14 -BA1 -C6 -C7 -122.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 122 O6 -BA1 -C6 -C7 161.00 2.00 2.567 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 123 O13 -BA1 -C6 -C7 7.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 124 O11 -BA1 -C6 -C7 48.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 125 O12 -BA1 -C6 -C7 91.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 126 O6 -BA1 -C6 -C7 153.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 127 O7 -BA1 -C6 -C7 18.00 0.00 2.567 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 128 N4 -BA1 -C6 -C7 -30.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 129 O4 -BA1 -C6 -C7 -65.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 130 O5 -BA1 -C6 -C7 -55.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 131 BA1 -BA1 -C6 -C7 159.00 2.00 2.567 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 138 BA1 -C6 -C7 -C8 33.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 141 BA1 -C6 -C7 -N6 -147.00 2.00 1.555 1.555 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.14 Ratio
Alert level G 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 0.933 Tmax scaled 0.529 Tmin scaled 0.426
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 17 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); 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.
[Ba2(C5H2N3O5)4(H2O)8] | Z = 1 |
Mr = 1155.17 | F(000) = 564 |
Triclinic, P1 | Dx = 2.036 Mg m−3 |
a = 8.2036 (8) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.6875 (11) Å | Cell parameters from 6825 reflections |
c = 10.8308 (11) Å | θ = 2.5–28.2° |
α = 93.150 (1)° | µ = 2.20 mm−1 |
β = 92.219 (1)° | T = 291 K |
γ = 96.027 (1)° | Block, yellow |
V = 941.98 (16) Å3 | 0.42 × 0.31 × 0.29 mm |
Bruker SMART CCD area-detector diffractometer | 4239 independent reflections |
Radiation source: fine-focus sealed tube | 4071 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.013 |
φ and ω scans | θmax = 27.5°, θmin = 2.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −10→10 |
Tmin = 0.457, Tmax = 0.567 | k = −13→13 |
8122 measured reflections | l = −13→14 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.016 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.039 | w = 1/[σ2(Fo2) + (0.014P)2 + 0.4537P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.002 |
4239 reflections | Δρmax = 0.37 e Å−3 |
313 parameters | Δρmin = −0.55 e Å−3 |
12 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0183 (5) |
Experimental. Aryl H atoms were treated as riding, with C—H distances of 0.93å. Water H atoms were located in a difference Fourier map and freely refined. |
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 | ||
Ba1 | 0.060080 (13) | 0.407560 (9) | 0.808681 (8) | 0.02848 (5) | |
O1 | 0.35141 (17) | 0.46022 (13) | 0.35095 (13) | 0.0413 (3) | |
O2 | 0.7743 (2) | 0.02537 (15) | 0.30243 (15) | 0.0572 (4) | |
O3 | 0.7371 (2) | 0.01754 (16) | 0.49925 (16) | 0.0568 (4) | |
O4 | 0.26610 (17) | 0.42997 (14) | 0.58579 (13) | 0.0440 (3) | |
O5 | 0.3702 (2) | 0.28755 (16) | 0.68648 (13) | 0.0520 (4) | |
O6 | 0.03303 (18) | 0.37933 (12) | 1.06886 (12) | 0.0399 (3) | |
O7 | −0.04750 (18) | 0.35272 (13) | 1.30652 (12) | 0.0410 (3) | |
O8 | 0.0628 (2) | 0.21224 (14) | 1.40672 (12) | 0.0459 (3) | |
O9 | 0.3722 (2) | −0.08978 (16) | 1.20249 (15) | 0.0629 (5) | |
O10 | 0.3498 (3) | −0.11198 (19) | 1.00426 (17) | 0.0922 (8) | |
O11 | −0.12030 (19) | 0.38692 (15) | 0.58201 (13) | 0.0433 (3) | |
O12 | −0.2861 (2) | 0.38006 (17) | 0.84058 (15) | 0.0485 (4) | |
O13 | 0.0015 (2) | 0.16661 (15) | 0.69436 (17) | 0.0552 (4) | |
O14 | 0.3488 (2) | 0.52386 (18) | 0.91131 (16) | 0.0541 (4) | |
N1 | 0.51111 (19) | 0.32048 (15) | 0.26890 (14) | 0.0348 (3) | |
N2 | 0.35450 (18) | 0.34338 (15) | 0.59099 (13) | 0.0323 (3) | |
N3 | 0.7132 (2) | 0.06277 (15) | 0.39919 (16) | 0.0393 (4) | |
N4 | 0.1517 (2) | 0.21921 (16) | 0.97949 (14) | 0.0443 (4) | |
N5 | 0.3268 (3) | −0.05548 (17) | 1.10239 (17) | 0.0487 (4) | |
N6 | 0.03658 (18) | 0.26345 (13) | 1.30981 (13) | 0.0291 (3) | |
C1 | 0.4288 (2) | 0.36823 (16) | 0.36798 (16) | 0.0288 (3) | |
C2 | 0.4412 (2) | 0.30551 (16) | 0.48301 (15) | 0.0284 (3) | |
C3 | 0.5347 (2) | 0.20649 (16) | 0.49547 (16) | 0.0305 (3) | |
H3 | 0.5450 | 0.1690 | 0.5705 | 0.037* | |
C4 | 0.6127 (2) | 0.16497 (16) | 0.39219 (17) | 0.0315 (4) | |
C5 | 0.5968 (2) | 0.22416 (18) | 0.28122 (17) | 0.0347 (4) | |
H5 | 0.6492 | 0.1941 | 0.2128 | 0.042* | |
C6 | 0.0918 (2) | 0.27767 (16) | 1.08319 (15) | 0.0299 (3) | |
C7 | 0.1049 (2) | 0.21546 (15) | 1.19804 (15) | 0.0265 (3) | |
C8 | 0.1836 (2) | 0.10775 (16) | 1.20589 (16) | 0.0301 (3) | |
H8 | 0.1959 | 0.0705 | 1.2808 | 0.036* | |
C9 | 0.2434 (3) | 0.05739 (17) | 1.09895 (17) | 0.0362 (4) | |
C10 | 0.2228 (3) | 0.1152 (2) | 0.98749 (18) | 0.0464 (5) | |
H10 | 0.2610 | 0.0784 | 0.9159 | 0.056* | |
H1W | −0.088 (3) | 0.380 (2) | 0.5122 (17) | 0.064 (8)* | |
H2W | −0.192 (3) | 0.436 (2) | 0.581 (2) | 0.065 (8)* | |
H3W | −0.330 (4) | 0.427 (3) | 0.792 (3) | 0.106 (13)* | |
H4W | −0.335 (4) | 0.3097 (18) | 0.835 (3) | 0.094 (12)* | |
H5W | 0.064 (3) | 0.113 (3) | 0.688 (3) | 0.089 (11)* | |
H6W | −0.055 (4) | 0.170 (3) | 0.632 (2) | 0.102 (13)* | |
H7W | 0.349 (4) | 0.549 (3) | 0.9817 (17) | 0.083 (11)* | |
H8W | 0.412 (3) | 0.566 (2) | 0.870 (2) | 0.064 (9)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.03936 (7) | 0.02927 (6) | 0.01962 (6) | 0.01415 (4) | 0.00543 (4) | 0.00385 (4) |
O1 | 0.0483 (8) | 0.0450 (8) | 0.0360 (7) | 0.0223 (6) | 0.0107 (6) | 0.0117 (6) |
O2 | 0.0698 (11) | 0.0543 (9) | 0.0522 (9) | 0.0338 (8) | 0.0068 (8) | −0.0096 (7) |
O3 | 0.0684 (11) | 0.0526 (9) | 0.0557 (10) | 0.0277 (8) | 0.0043 (8) | 0.0174 (8) |
O4 | 0.0460 (8) | 0.0552 (9) | 0.0357 (7) | 0.0246 (7) | 0.0118 (6) | 0.0032 (6) |
O5 | 0.0649 (10) | 0.0676 (10) | 0.0292 (7) | 0.0240 (8) | 0.0150 (7) | 0.0136 (7) |
O6 | 0.0631 (9) | 0.0351 (7) | 0.0268 (6) | 0.0249 (6) | 0.0071 (6) | 0.0070 (5) |
O7 | 0.0531 (8) | 0.0400 (7) | 0.0352 (7) | 0.0226 (6) | 0.0152 (6) | 0.0070 (6) |
O8 | 0.0666 (10) | 0.0531 (9) | 0.0229 (6) | 0.0231 (7) | 0.0080 (6) | 0.0098 (6) |
O9 | 0.0941 (13) | 0.0587 (10) | 0.0452 (9) | 0.0476 (10) | 0.0024 (9) | 0.0116 (7) |
O10 | 0.177 (2) | 0.0682 (12) | 0.0454 (10) | 0.0789 (15) | 0.0130 (12) | −0.0040 (9) |
O11 | 0.0485 (8) | 0.0589 (9) | 0.0268 (7) | 0.0265 (7) | 0.0028 (6) | 0.0005 (6) |
O12 | 0.0512 (9) | 0.0563 (10) | 0.0389 (8) | 0.0060 (8) | 0.0048 (7) | 0.0070 (7) |
O13 | 0.0677 (11) | 0.0407 (9) | 0.0583 (11) | 0.0229 (8) | −0.0153 (9) | −0.0065 (7) |
O14 | 0.0577 (10) | 0.0684 (11) | 0.0368 (9) | 0.0052 (8) | 0.0065 (7) | 0.0096 (8) |
N1 | 0.0378 (8) | 0.0427 (9) | 0.0261 (7) | 0.0116 (7) | 0.0069 (6) | 0.0037 (6) |
N2 | 0.0318 (7) | 0.0404 (8) | 0.0254 (7) | 0.0064 (6) | 0.0060 (6) | 0.0010 (6) |
N3 | 0.0397 (9) | 0.0326 (8) | 0.0463 (10) | 0.0103 (7) | 0.0010 (7) | −0.0020 (7) |
N4 | 0.0739 (12) | 0.0426 (9) | 0.0219 (7) | 0.0289 (9) | 0.0086 (7) | 0.0045 (6) |
N5 | 0.0726 (12) | 0.0389 (9) | 0.0402 (10) | 0.0297 (9) | 0.0080 (9) | 0.0035 (7) |
N6 | 0.0346 (7) | 0.0297 (7) | 0.0239 (7) | 0.0057 (6) | 0.0054 (6) | 0.0021 (5) |
C1 | 0.0275 (8) | 0.0323 (8) | 0.0273 (8) | 0.0052 (6) | 0.0037 (6) | 0.0023 (6) |
C2 | 0.0281 (8) | 0.0324 (8) | 0.0251 (8) | 0.0045 (6) | 0.0047 (6) | 0.0007 (6) |
C3 | 0.0311 (8) | 0.0320 (9) | 0.0290 (8) | 0.0041 (7) | 0.0029 (7) | 0.0044 (7) |
C4 | 0.0320 (8) | 0.0288 (8) | 0.0343 (9) | 0.0076 (7) | 0.0022 (7) | −0.0008 (7) |
C5 | 0.0363 (9) | 0.0391 (10) | 0.0294 (9) | 0.0086 (7) | 0.0064 (7) | −0.0039 (7) |
C6 | 0.0399 (9) | 0.0283 (8) | 0.0229 (8) | 0.0105 (7) | 0.0019 (7) | 0.0016 (6) |
C7 | 0.0322 (8) | 0.0273 (8) | 0.0208 (7) | 0.0063 (6) | 0.0031 (6) | 0.0012 (6) |
C8 | 0.0394 (9) | 0.0278 (8) | 0.0249 (8) | 0.0092 (7) | 0.0016 (7) | 0.0048 (6) |
C9 | 0.0520 (11) | 0.0289 (9) | 0.0307 (9) | 0.0177 (8) | 0.0030 (8) | 0.0015 (7) |
C10 | 0.0777 (15) | 0.0428 (11) | 0.0245 (9) | 0.0313 (10) | 0.0091 (9) | 0.0005 (8) |
Ba1—O14 | 2.7232 (18) | O12—H3W | 0.842 (17) |
Ba1—O6i | 2.7644 (13) | O12—H4W | 0.811 (17) |
Ba1—O13 | 2.7819 (16) | O13—H5W | 0.811 (17) |
Ba1—O11 | 2.8029 (14) | O13—H6W | 0.805 (17) |
Ba1—O12 | 2.8604 (17) | O14—H7W | 0.794 (17) |
Ba1—O6 | 2.8651 (13) | O14—H8W | 0.814 (16) |
Ba1—O7i | 2.9204 (13) | N1—C5 | 1.316 (2) |
Ba1—N4 | 2.9426 (16) | N1—C1 | 1.392 (2) |
Ba1—O4 | 3.0060 (14) | N2—C2 | 1.452 (2) |
Ba1—O5 | 3.2602 (15) | N3—C4 | 1.439 (2) |
Ba1—C6 | 3.3621 (17) | N4—C10 | 1.314 (2) |
Ba1—Ba1i | 4.6772 (4) | N4—C6 | 1.387 (2) |
O1—C1 | 1.243 (2) | N5—C9 | 1.449 (2) |
O2—N3 | 1.243 (2) | N6—C7 | 1.445 (2) |
O3—N3 | 1.228 (2) | C1—C2 | 1.452 (2) |
O4—N2 | 1.237 (2) | C2—C3 | 1.380 (2) |
O5—N2 | 1.231 (2) | C3—C4 | 1.385 (2) |
O6—C6 | 1.249 (2) | C3—H3 | 0.9300 |
O6—Ba1i | 2.7644 (13) | C4—C5 | 1.397 (3) |
O7—N6 | 1.2358 (19) | C5—H5 | 0.9300 |
O7—Ba1i | 2.9203 (13) | C6—C7 | 1.448 (2) |
O8—N6 | 1.2320 (19) | C7—C8 | 1.383 (2) |
O9—N5 | 1.220 (2) | C8—C9 | 1.379 (2) |
O10—N5 | 1.224 (2) | C8—H8 | 0.9300 |
O11—H1W | 0.811 (16) | C9—C10 | 1.398 (3) |
O11—H2W | 0.826 (16) | C10—H10 | 0.9300 |
O14—Ba1—O6i | 76.86 (5) | N2—O5—Ba1 | 92.35 (10) |
O14—Ba1—O13 | 127.73 (5) | C6—O6—Ba1i | 144.19 (11) |
O6i—Ba1—O13 | 153.82 (5) | C6—O6—Ba1 | 102.39 (10) |
O14—Ba1—O11 | 139.34 (5) | Ba1i—O6—Ba1 | 112.36 (4) |
O6i—Ba1—O11 | 104.69 (4) | N6—O7—Ba1i | 140.70 (11) |
O13—Ba1—O11 | 63.92 (5) | Ba1—O11—H1W | 129.3 (19) |
O14—Ba1—O12 | 142.48 (5) | Ba1—O11—H2W | 112.0 (18) |
O6i—Ba1—O12 | 69.67 (5) | H1W—O11—H2W | 107 (2) |
O13—Ba1—O12 | 84.16 (5) | Ba1—O12—H3W | 108 (2) |
O11—Ba1—O12 | 67.86 (4) | Ba1—O12—H4W | 118 (2) |
O14—Ba1—O6 | 75.81 (5) | H3W—O12—H4W | 111 (3) |
O6i—Ba1—O6 | 67.64 (4) | Ba1—O13—H5W | 129 (2) |
O13—Ba1—O6 | 106.48 (5) | Ba1—O13—H6W | 109 (2) |
O11—Ba1—O6 | 143.33 (4) | H5W—O13—H6W | 112 (2) |
O12—Ba1—O6 | 76.17 (4) | Ba1—O14—H7W | 117 (2) |
O14—Ba1—O7i | 82.94 (5) | Ba1—O14—H8W | 121.1 (19) |
O6i—Ba1—O7i | 56.74 (4) | H7W—O14—H8W | 114 (2) |
O13—Ba1—O7i | 127.38 (5) | C5—N1—C1 | 120.75 (16) |
O11—Ba1—O7i | 66.26 (4) | O5—N2—O4 | 121.12 (15) |
O12—Ba1—O7i | 92.30 (5) | O5—N2—C2 | 118.91 (15) |
O6—Ba1—O7i | 123.57 (4) | O4—N2—C2 | 119.97 (15) |
O14—Ba1—N4 | 78.98 (6) | O3—N3—O2 | 122.85 (17) |
O6i—Ba1—N4 | 112.52 (4) | O3—N3—C4 | 119.40 (16) |
O13—Ba1—N4 | 69.78 (5) | O2—N3—C4 | 117.74 (17) |
O11—Ba1—N4 | 132.55 (5) | C10—N4—C6 | 120.97 (16) |
O12—Ba1—N4 | 98.33 (5) | C10—N4—Ba1 | 143.95 (13) |
O6—Ba1—N4 | 45.52 (4) | C6—N4—Ba1 | 95.07 (10) |
O7i—Ba1—N4 | 160.93 (5) | O9—N5—O10 | 122.74 (18) |
O14—Ba1—O4 | 78.47 (5) | O9—N5—C9 | 118.87 (17) |
O6i—Ba1—O4 | 120.41 (4) | O10—N5—C9 | 118.39 (18) |
O13—Ba1—O4 | 77.99 (5) | O8—N6—O7 | 121.55 (14) |
O11—Ba1—O4 | 65.65 (4) | O8—N6—C7 | 118.35 (14) |
O12—Ba1—O4 | 133.44 (4) | O7—N6—C7 | 120.10 (14) |
O6—Ba1—O4 | 150.19 (4) | O1—C1—N1 | 117.73 (16) |
O7i—Ba1—O4 | 67.02 (4) | O1—C1—C2 | 125.61 (15) |
N4—Ba1—O4 | 114.60 (4) | N1—C1—C2 | 116.66 (15) |
O14—Ba1—O5 | 69.37 (5) | C3—C2—C1 | 121.95 (15) |
O6i—Ba1—O5 | 143.47 (5) | C3—C2—N2 | 116.47 (15) |
O13—Ba1—O5 | 62.66 (5) | C1—C2—N2 | 121.58 (15) |
O11—Ba1—O5 | 92.48 (4) | C2—C3—C4 | 117.56 (16) |
O12—Ba1—O5 | 146.60 (5) | C2—C3—H3 | 121.2 |
O6—Ba1—O5 | 115.14 (4) | C4—C3—H3 | 121.2 |
O7i—Ba1—O5 | 104.47 (4) | C3—C4—C5 | 119.94 (16) |
N4—Ba1—O5 | 74.74 (4) | C3—C4—N3 | 120.37 (17) |
O4—Ba1—O5 | 39.86 (4) | C5—C4—N3 | 119.68 (16) |
O14—Ba1—C6 | 76.71 (5) | N1—C5—C4 | 123.10 (16) |
O6i—Ba1—C6 | 88.69 (4) | N1—C5—H5 | 118.4 |
O13—Ba1—C6 | 89.00 (5) | C4—C5—H5 | 118.4 |
O11—Ba1—C6 | 143.18 (5) | O6—C6—N4 | 116.96 (15) |
O12—Ba1—C6 | 85.89 (5) | O6—C6—C7 | 126.26 (15) |
O6—Ba1—C6 | 21.27 (4) | N4—C6—C7 | 116.77 (15) |
O7i—Ba1—C6 | 143.25 (4) | O6—C6—Ba1 | 56.34 (9) |
N4—Ba1—C6 | 24.26 (4) | N4—C6—Ba1 | 60.67 (9) |
O4—Ba1—C6 | 135.63 (4) | C7—C6—Ba1 | 177.06 (11) |
O5—Ba1—C6 | 96.59 (4) | C8—C7—N6 | 116.98 (14) |
O14—Ba1—Ba1i | 73.47 (4) | C8—C7—C6 | 121.60 (15) |
O6i—Ba1—Ba1i | 34.51 (3) | N6—C7—C6 | 121.42 (14) |
O13—Ba1—Ba1i | 134.76 (4) | C9—C8—C7 | 117.83 (16) |
O11—Ba1—Ba1i | 129.89 (3) | C9—C8—H8 | 121.1 |
O12—Ba1—Ba1i | 69.40 (3) | C7—C8—H8 | 121.1 |
O6—Ba1—Ba1i | 33.13 (2) | C8—C9—C10 | 119.85 (16) |
O7i—Ba1—Ba1i | 90.84 (3) | C8—C9—N5 | 119.91 (16) |
N4—Ba1—Ba1i | 78.30 (3) | C10—C9—N5 | 120.24 (16) |
O4—Ba1—Ba1i | 146.17 (3) | N4—C10—C9 | 122.84 (17) |
O5—Ba1—Ba1i | 137.32 (3) | N4—C10—H10 | 118.6 |
C6—Ba1—Ba1i | 54.24 (3) | C9—C10—H10 | 118.6 |
N2—O4—Ba1 | 104.88 (10) | ||
O14—Ba1—O4—N2 | 79.00 (12) | O5—N2—C2—C1 | −179.50 (17) |
O6i—Ba1—O4—N2 | 146.12 (11) | O4—N2—C2—C1 | 0.9 (3) |
O13—Ba1—O4—N2 | −54.00 (11) | C1—C2—C3—C4 | −2.4 (3) |
O11—Ba1—O4—N2 | −120.60 (12) | N2—C2—C3—C4 | 177.21 (15) |
O12—Ba1—O4—N2 | −123.83 (11) | C2—C3—C4—C5 | 0.8 (3) |
O6—Ba1—O4—N2 | 48.24 (15) | C2—C3—C4—N3 | 179.49 (16) |
O7i—Ba1—O4—N2 | 166.15 (12) | O3—N3—C4—C3 | −4.2 (3) |
N4—Ba1—O4—N2 | 6.93 (13) | O2—N3—C4—C3 | 176.75 (18) |
O5—Ba1—O4—N2 | 7.46 (10) | O3—N3—C4—C5 | 174.41 (18) |
C6—Ba1—O4—N2 | 21.94 (14) | O2—N3—C4—C5 | −4.6 (3) |
Ba1i—Ba1—O4—N2 | 113.32 (11) | C1—N1—C5—C4 | −0.7 (3) |
O14—Ba1—O5—N2 | −104.00 (12) | C3—C4—C5—N1 | 0.7 (3) |
O6i—Ba1—O5—N2 | −80.37 (13) | N3—C4—C5—N1 | −177.92 (17) |
O13—Ba1—O5—N2 | 97.45 (12) | Ba1i—O6—C6—N4 | −163.63 (15) |
O11—Ba1—O5—N2 | 38.64 (12) | Ba1—O6—C6—N4 | 2.4 (2) |
O12—Ba1—O5—N2 | 90.36 (13) | Ba1i—O6—C6—C7 | 15.7 (3) |
O6—Ba1—O5—N2 | −166.23 (11) | Ba1—O6—C6—C7 | −178.33 (16) |
O7i—Ba1—O5—N2 | −27.46 (12) | Ba1i—O6—C6—Ba1 | −166.0 (2) |
N4—Ba1—O5—N2 | 172.25 (13) | C10—N4—C6—O6 | 176.7 (2) |
O4—Ba1—O5—N2 | −7.24 (10) | Ba1—N4—C6—O6 | −2.24 (19) |
C6—Ba1—O5—N2 | −177.10 (11) | C10—N4—C6—C7 | −2.7 (3) |
Ba1i—Ba1—O5—N2 | −135.05 (10) | Ba1—N4—C6—C7 | 178.37 (14) |
O14—Ba1—O6—C6 | −89.78 (13) | C10—N4—C6—Ba1 | 178.9 (3) |
O6i—Ba1—O6—C6 | −171.18 (15) | O14—Ba1—C6—O6 | 84.96 (13) |
O13—Ba1—O6—C6 | 35.91 (13) | O6i—Ba1—C6—O6 | 8.15 (14) |
O11—Ba1—O6—C6 | 104.16 (13) | O13—Ba1—C6—O6 | −145.77 (12) |
O12—Ba1—O6—C6 | 115.42 (13) | O11—Ba1—C6—O6 | −104.97 (13) |
O7i—Ba1—O6—C6 | −161.12 (11) | O12—Ba1—C6—O6 | −61.55 (12) |
N4—Ba1—O6—C6 | −1.38 (12) | O7i—Ba1—C6—O6 | 26.78 (16) |
O4—Ba1—O6—C6 | −58.66 (16) | N4—Ba1—C6—O6 | 177.6 (2) |
O5—Ba1—O6—C6 | −31.12 (13) | O4—Ba1—C6—O6 | 142.62 (11) |
Ba1i—Ba1—O6—C6 | −171.18 (15) | O5—Ba1—C6—O6 | 151.90 (12) |
O14—Ba1—O6—Ba1i | 81.40 (6) | Ba1i—Ba1—C6—O6 | 5.93 (10) |
O6i—Ba1—O6—Ba1i | 0.0 | O14—Ba1—C6—N4 | −92.63 (13) |
O13—Ba1—O6—Ba1i | −152.90 (6) | O6i—Ba1—C6—N4 | −169.44 (12) |
O11—Ba1—O6—Ba1i | −84.65 (8) | O13—Ba1—C6—N4 | 36.64 (13) |
O12—Ba1—O6—Ba1i | −73.40 (6) | O11—Ba1—C6—N4 | 77.44 (14) |
O7i—Ba1—O6—Ba1i | 10.06 (8) | O12—Ba1—C6—N4 | 120.85 (13) |
N4—Ba1—O6—Ba1i | 169.80 (10) | O6—Ba1—C6—N4 | −177.6 (2) |
O4—Ba1—O6—Ba1i | 112.52 (7) | O7i—Ba1—C6—N4 | −150.81 (12) |
O5—Ba1—O6—Ba1i | 140.06 (5) | O4—Ba1—C6—N4 | −34.98 (14) |
C6—Ba1—O6—Ba1i | 171.18 (15) | O5—Ba1—C6—N4 | −25.69 (13) |
Ba1—O5—N2—O4 | 13.27 (18) | Ba1i—Ba1—C6—N4 | −171.67 (13) |
Ba1—O5—N2—C2 | −166.37 (13) | O14—Ba1—C6—C7 | −122 (2) |
Ba1—O4—N2—O5 | −14.9 (2) | O6i—Ba1—C6—C7 | 161 (2) |
Ba1—O4—N2—C2 | 164.72 (12) | O13—Ba1—C6—C7 | 7 (2) |
O14—Ba1—N4—C10 | −96.3 (3) | O11—Ba1—C6—C7 | 48 (2) |
O6i—Ba1—N4—C10 | −167.0 (3) | O12—Ba1—C6—C7 | 91 (2) |
O13—Ba1—N4—C10 | 41.1 (3) | O6—Ba1—C6—C7 | 153 (2) |
O11—Ba1—N4—C10 | 54.2 (3) | O7i—Ba1—C6—C7 | 180 (100) |
O12—Ba1—N4—C10 | 121.7 (3) | N4—Ba1—C6—C7 | −30 (2) |
O6—Ba1—N4—C10 | −177.2 (3) | O4—Ba1—C6—C7 | −65 (2) |
O7i—Ba1—N4—C10 | −115.1 (3) | O5—Ba1—C6—C7 | −55 (2) |
O4—Ba1—N4—C10 | −24.6 (3) | Ba1i—Ba1—C6—C7 | 159 (2) |
O5—Ba1—N4—C10 | −24.9 (3) | O8—N6—C7—C8 | 5.4 (2) |
C6—Ba1—N4—C10 | −178.4 (4) | O7—N6—C7—C8 | −173.69 (16) |
Ba1i—Ba1—N4—C10 | −171.5 (3) | O8—N6—C7—C6 | −174.41 (17) |
O14—Ba1—N4—C6 | 82.08 (12) | O7—N6—C7—C6 | 6.5 (2) |
O6i—Ba1—N4—C6 | 11.44 (13) | O6—C6—C7—C8 | −174.93 (18) |
O13—Ba1—N4—C6 | −140.52 (13) | N4—C6—C7—C8 | 4.4 (3) |
O11—Ba1—N4—C6 | −127.43 (11) | Ba1—C6—C7—C8 | 33 (2) |
O12—Ba1—N4—C6 | −59.93 (12) | O6—C6—C7—N6 | 4.9 (3) |
O6—Ba1—N4—C6 | 1.22 (10) | N4—C6—C7—N6 | −175.77 (16) |
O7i—Ba1—N4—C6 | 63.27 (19) | Ba1—C6—C7—N6 | −147 (2) |
O4—Ba1—N4—C6 | 153.84 (11) | N6—C7—C8—C9 | 177.25 (16) |
O5—Ba1—N4—C6 | 153.49 (13) | C6—C7—C8—C9 | −2.9 (3) |
Ba1i—Ba1—N4—C6 | 6.90 (11) | C7—C8—C9—C10 | −0.2 (3) |
Ba1i—O7—N6—O8 | 141.12 (16) | C7—C8—C9—N5 | −179.96 (18) |
Ba1i—O7—N6—C7 | −39.8 (3) | O9—N5—C9—C8 | −14.7 (3) |
C5—N1—C1—O1 | 179.22 (17) | O10—N5—C9—C8 | 165.8 (2) |
C5—N1—C1—C2 | −0.8 (2) | O9—N5—C9—C10 | 165.6 (2) |
O1—C1—C2—C3 | −177.61 (18) | O10—N5—C9—C10 | −13.9 (4) |
N1—C1—C2—C3 | 2.4 (2) | C6—N4—C10—C9 | −0.3 (4) |
O1—C1—C2—N2 | 2.8 (3) | Ba1—N4—C10—C9 | 177.85 (17) |
N1—C1—C2—N2 | −177.20 (15) | C8—C9—C10—N4 | 1.9 (4) |
O5—N2—C2—C3 | 0.9 (2) | N5—C9—C10—N4 | −178.3 (2) |
O4—N2—C2—C3 | −178.75 (16) |
Symmetry code: (i) −x, −y+1, −z+2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O11—H1W···O7ii | 0.81 (2) | 2.27 (2) | 3.0752 (19) | 170 (3) |
O11—H1W···O8ii | 0.81 (2) | 2.53 (2) | 3.125 (2) | 131 (2) |
O11—H2W···O1iii | 0.83 (2) | 1.95 (2) | 2.7234 (19) | 156 (3) |
O11—H2W···O4iii | 0.83 (2) | 2.46 (2) | 3.046 (2) | 129 (2) |
O14—H8W···N1iv | 0.81 (2) | 2.06 (2) | 2.833 (2) | 158 (3) |
O12—H3W···O1iii | 0.84 (2) | 2.03 (2) | 2.828 (2) | 159 (4) |
O13—H5W···O2v | 0.81 (2) | 2.09 (2) | 2.897 (2) | 172 (3) |
O14—H7W···O12i | 0.79 (2) | 2.13 (2) | 2.908 (2) | 166 (3) |
O13—H6W···O11 | 0.81 (2) | 2.52 (3) | 2.956 (2) | 115 (3) |
O13—H6W···O8ii | 0.81 (2) | 2.71 (3) | 3.230 (2) | 124 (3) |
O13—H6W···O3vi | 0.81 (2) | 2.57 (3) | 3.203 (3) | 137 (3) |
O12—H4W···O9vii | 0.81 (2) | 2.35 (2) | 3.114 (3) | 158 (3) |
Symmetry codes: (i) −x, −y+1, −z+2; (ii) x, y, z−1; (iii) −x, −y+1, −z+1; (iv) −x+1, −y+1, −z+1; (v) −x+1, −y, −z+1; (vi) x−1, y, z; (vii) −x, −y, −z+2. |
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