Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804012711/ob6368sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804012711/ob6368Isup2.hkl |
CCDC reference: 245104
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.032
- wR factor = 0.065
- Data-to-parameter ratio = 14.0
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.63 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pr1 - O8 .. 5.77 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.83(4), Rep 0.831(19) ...... 2.11 su-Rat O8 -H8A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.81(4), Rep 0.816(18) ...... 2.22 su-Rat O3W -H3WA 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
[Pr(C6H4NO2)3(C12H8N2)2(H2O)2]·3H2O | Z = 2 |
Mr = 957.70 | F(000) = 972 |
Triclinic, P1 | Dx = 1.557 Mg m−3 |
Hall symbol: -P 1 | Melting point: not measured K |
a = 9.058 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.922 (5) Å | Cell parameters from 885 reflections |
c = 17.826 (6) Å | θ = 2.9–26.3° |
α = 84.966 (5)° | µ = 1.26 mm−1 |
β = 80.597 (5)° | T = 293 K |
γ = 84.398 (5)° | Prism, colorless |
V = 2043.1 (12) Å3 | 0.24 × 0.24 × 0.22 mm |
Bruker SMART CCD area-detector diffractometer | 8275 independent reflections |
Radiation source: fine-focus sealed tube | 7083 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
Detector resolution: 0 pixels mm-1 | θmax = 26.4°, θmin = 2.0° |
φ and ω scans | h = −11→11 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996; Blessing, 1995) | k = −16→12 |
Tmin = 0.751, Tmax = 0.769 | l = −17→22 |
11836 measured reflections |
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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.065 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0268P)2] where P = (Fo2 + 2Fc2)/3 |
8275 reflections | (Δ/σ)max = 0.003 |
590 parameters | Δρmax = 0.32 e Å−3 |
11 restraints | Δρmin = −0.42 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 | ||
Pr1 | 0.585016 (17) | 0.741776 (12) | 0.736335 (8) | 0.02610 (5) | |
N1 | 0.7053 (4) | 0.2525 (2) | 0.74781 (18) | 0.0622 (8) | |
N2 | 0.9309 (4) | 0.6561 (3) | 0.39066 (16) | 0.0766 (11) | |
N3 | 0.9577 (4) | 0.7757 (3) | 1.00074 (19) | 0.0809 (11) | |
N4 | 0.7489 (3) | 0.59784 (18) | 0.81641 (13) | 0.0354 (6) | |
N5 | 0.4956 (3) | 0.70233 (19) | 0.88708 (13) | 0.0370 (6) | |
N6 | 0.6894 (3) | 0.90469 (17) | 0.64088 (13) | 0.0335 (5) | |
N7 | 0.5065 (3) | 0.77360 (19) | 0.59616 (13) | 0.0384 (6) | |
C1 | 0.4487 (3) | 0.4978 (2) | 0.72692 (16) | 0.0373 (7) | |
C2 | 0.5028 (4) | 0.3842 (2) | 0.73885 (16) | 0.0377 (7) | |
C3 | 0.4002 (4) | 0.3108 (3) | 0.76359 (18) | 0.0513 (9) | |
H3A | 0.2976 | 0.3300 | 0.7688 | 0.062* | |
C4 | 0.4523 (5) | 0.2091 (3) | 0.7803 (2) | 0.0683 (12) | |
H4A | 0.3857 | 0.1583 | 0.7966 | 0.082* | |
C5 | 0.6028 (6) | 0.1845 (3) | 0.7726 (2) | 0.0712 (12) | |
H5A | 0.6369 | 0.1160 | 0.7854 | 0.085* | |
C6 | 0.6517 (4) | 0.3512 (2) | 0.73088 (18) | 0.0468 (8) | |
H6A | 0.7206 | 0.3999 | 0.7126 | 0.056* | |
C7 | 0.9077 (3) | 0.7076 (2) | 0.59628 (16) | 0.0364 (7) | |
C8 | 0.8813 (3) | 0.6593 (2) | 0.52674 (16) | 0.0374 (7) | |
C9 | 0.9531 (4) | 0.6910 (3) | 0.45559 (18) | 0.0577 (10) | |
H9A | 1.0221 | 0.7405 | 0.4527 | 0.069* | |
C10 | 0.8347 (5) | 0.5840 (3) | 0.3963 (2) | 0.0746 (12) | |
H10A | 0.8209 | 0.5559 | 0.3519 | 0.089* | |
C11 | 0.7541 (5) | 0.5485 (3) | 0.4639 (2) | 0.0720 (12) | |
H11A | 0.6848 | 0.4997 | 0.4649 | 0.086* | |
C12 | 0.7778 (4) | 0.5865 (3) | 0.53043 (19) | 0.0546 (9) | |
H12A | 0.7250 | 0.5635 | 0.5771 | 0.065* | |
C13 | 0.6952 (3) | 0.8909 (2) | 0.86584 (16) | 0.0356 (7) | |
C14 | 0.7768 (3) | 0.8759 (2) | 0.93345 (16) | 0.0377 (7) | |
C15 | 0.7392 (4) | 0.9408 (3) | 0.99188 (19) | 0.0569 (9) | |
H15A | 0.6646 | 0.9953 | 0.9895 | 0.068* | |
C16 | 0.8135 (5) | 0.9241 (4) | 1.0541 (2) | 0.0777 (13) | |
H16A | 0.7919 | 0.9679 | 1.0939 | 0.093* | |
C17 | 0.9191 (5) | 0.8418 (4) | 1.0558 (2) | 0.0873 (15) | |
H17A | 0.9678 | 0.8307 | 1.0982 | 0.105* | |
C18 | 0.8865 (4) | 0.7947 (3) | 0.94056 (19) | 0.0553 (9) | |
H18A | 0.9120 | 0.7508 | 0.9010 | 0.066* | |
C19 | 0.8681 (4) | 0.5423 (3) | 0.78323 (19) | 0.0496 (8) | |
H19A | 0.8942 | 0.5528 | 0.7306 | 0.060* | |
C20 | 0.9576 (4) | 0.4688 (3) | 0.8220 (2) | 0.0600 (10) | |
H20A | 1.0396 | 0.4313 | 0.7955 | 0.072* | |
C21 | 0.9230 (4) | 0.4528 (3) | 0.8987 (2) | 0.0579 (10) | |
H21A | 0.9801 | 0.4034 | 0.9254 | 0.070* | |
C22 | 0.8001 (4) | 0.5117 (3) | 0.93739 (18) | 0.0451 (8) | |
C23 | 0.7606 (5) | 0.5018 (3) | 1.0183 (2) | 0.0594 (10) | |
H23A | 0.8168 | 0.4545 | 1.0470 | 0.071* | |
C24 | 0.6442 (5) | 0.5595 (3) | 1.05295 (19) | 0.0611 (10) | |
H24A | 0.6230 | 0.5538 | 1.1059 | 0.073* | |
C25 | 0.5506 (4) | 0.6302 (3) | 1.01122 (18) | 0.0483 (8) | |
C26 | 0.4252 (5) | 0.6895 (3) | 1.0451 (2) | 0.0627 (10) | |
H26A | 0.4013 | 0.6863 | 1.0980 | 0.075* | |
C27 | 0.3376 (4) | 0.7518 (3) | 1.0025 (2) | 0.0610 (10) | |
H27A | 0.2541 | 0.7917 | 1.0253 | 0.073* | |
C28 | 0.3755 (4) | 0.7549 (3) | 0.92248 (19) | 0.0500 (8) | |
H28A | 0.3131 | 0.7960 | 0.8931 | 0.060* | |
C29 | 0.5832 (3) | 0.6408 (2) | 0.93100 (16) | 0.0371 (7) | |
C30 | 0.7136 (3) | 0.5822 (2) | 0.89337 (15) | 0.0351 (7) | |
C31 | 0.7717 (3) | 0.9725 (2) | 0.66200 (17) | 0.0406 (7) | |
H31A | 0.7802 | 0.9709 | 0.7134 | 0.049* | |
C32 | 0.8468 (4) | 1.0465 (2) | 0.61192 (18) | 0.0457 (8) | |
H32A | 0.9027 | 1.0930 | 0.6298 | 0.055* | |
C33 | 0.8364 (4) | 1.0492 (2) | 0.53662 (19) | 0.0465 (8) | |
H33A | 0.8865 | 1.0973 | 0.5022 | 0.056* | |
C34 | 0.7501 (3) | 0.9794 (2) | 0.51102 (16) | 0.0375 (7) | |
C35 | 0.7334 (4) | 0.9791 (3) | 0.43327 (17) | 0.0485 (8) | |
H35A | 0.7838 | 1.0251 | 0.3972 | 0.058* | |
C36 | 0.6461 (4) | 0.9136 (3) | 0.41111 (18) | 0.0513 (9) | |
H36A | 0.6378 | 0.9145 | 0.3597 | 0.062* | |
C37 | 0.5658 (3) | 0.8427 (2) | 0.46414 (17) | 0.0418 (7) | |
C38 | 0.4673 (4) | 0.7774 (3) | 0.44435 (19) | 0.0525 (9) | |
H38A | 0.4563 | 0.7759 | 0.3935 | 0.063* | |
C39 | 0.3868 (4) | 0.7158 (3) | 0.4989 (2) | 0.0572 (9) | |
H39A | 0.3170 | 0.6749 | 0.4861 | 0.069* | |
C40 | 0.4112 (4) | 0.7152 (3) | 0.57423 (18) | 0.0484 (8) | |
H40A | 0.3577 | 0.6716 | 0.6109 | 0.058* | |
C41 | 0.5814 (3) | 0.8385 (2) | 0.54203 (16) | 0.0346 (7) | |
C42 | 0.6765 (3) | 0.9082 (2) | 0.56559 (16) | 0.0335 (6) | |
O1 | 0.3115 (3) | 0.52023 (18) | 0.73600 (16) | 0.0622 (7) | |
O2 | 0.5474 (2) | 0.56218 (15) | 0.71000 (11) | 0.0391 (5) | |
O3 | 0.8113 (2) | 0.69427 (15) | 0.65577 (10) | 0.0374 (5) | |
O4 | 1.0197 (2) | 0.75666 (19) | 0.59222 (12) | 0.0543 (6) | |
O5 | 0.7346 (2) | 0.82948 (15) | 0.81289 (10) | 0.0358 (5) | |
O6 | 0.5922 (3) | 0.96169 (17) | 0.86650 (13) | 0.0565 (6) | |
O7 | 0.3116 (3) | 0.71899 (19) | 0.75653 (14) | 0.0466 (5) | |
O8 | 0.4363 (3) | 0.90791 (18) | 0.76753 (14) | 0.0460 (5) | |
O1W | −0.0213 (4) | 0.8011 (2) | 0.25713 (19) | 0.0736 (8) | |
O2W | 0.9608 (3) | 0.1793 (2) | 0.26813 (16) | 0.0524 (6) | |
O3W | 0.8471 (3) | 0.0011 (2) | 0.23119 (17) | 0.0636 (7) | |
H7A | 0.294 (4) | 0.6576 (16) | 0.7533 (19) | 0.052 (11)* | |
H7B | 0.231 (3) | 0.751 (3) | 0.751 (2) | 0.077 (14)* | |
H8A | 0.476 (4) | 0.937 (3) | 0.7979 (19) | 0.086 (15)* | |
H8B | 0.354 (3) | 0.942 (3) | 0.767 (2) | 0.087 (15)* | |
H1WA | 0.071 (2) | 0.786 (4) | 0.247 (2) | 0.11 (2)* | |
H1WB | −0.049 (5) | 0.766 (3) | 0.2961 (19) | 0.12 (2)* | |
H2WA | 0.960 (4) | 0.194 (3) | 0.3125 (12) | 0.067 (13)* | |
H2WB | 1.045 (3) | 0.185 (3) | 0.2446 (17) | 0.055 (11)* | |
H3WA | 0.895 (4) | 0.045 (3) | 0.243 (2) | 0.076 (14)* | |
H3WB | 0.885 (4) | −0.0577 (18) | 0.238 (2) | 0.082 (15)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pr1 | 0.02732 (8) | 0.02448 (8) | 0.02624 (8) | −0.00142 (5) | −0.00521 (6) | 0.00062 (6) |
N1 | 0.072 (2) | 0.0397 (17) | 0.069 (2) | 0.0113 (15) | −0.0030 (16) | −0.0036 (16) |
N2 | 0.100 (3) | 0.098 (3) | 0.0361 (17) | −0.035 (2) | −0.0051 (17) | −0.0074 (18) |
N3 | 0.087 (3) | 0.098 (3) | 0.061 (2) | 0.021 (2) | −0.0408 (19) | −0.004 (2) |
N4 | 0.0397 (14) | 0.0338 (13) | 0.0309 (13) | 0.0018 (11) | −0.0052 (11) | 0.0015 (11) |
N5 | 0.0369 (14) | 0.0367 (14) | 0.0346 (13) | −0.0044 (11) | 0.0027 (11) | −0.0005 (11) |
N6 | 0.0395 (14) | 0.0274 (13) | 0.0328 (13) | 0.0007 (10) | −0.0072 (11) | 0.0009 (10) |
N7 | 0.0422 (15) | 0.0369 (14) | 0.0384 (14) | −0.0073 (12) | −0.0145 (11) | 0.0041 (12) |
C1 | 0.0431 (18) | 0.0347 (16) | 0.0352 (16) | −0.0063 (14) | −0.0064 (13) | −0.0042 (13) |
C2 | 0.0501 (19) | 0.0305 (16) | 0.0319 (15) | −0.0088 (14) | −0.0004 (13) | −0.0033 (13) |
C3 | 0.058 (2) | 0.0392 (19) | 0.054 (2) | −0.0120 (16) | 0.0052 (17) | −0.0059 (16) |
C4 | 0.095 (3) | 0.037 (2) | 0.067 (3) | −0.019 (2) | 0.016 (2) | −0.0055 (19) |
C5 | 0.110 (4) | 0.0291 (19) | 0.066 (3) | 0.004 (2) | 0.004 (2) | 0.0000 (18) |
C6 | 0.054 (2) | 0.0347 (17) | 0.0486 (19) | −0.0034 (15) | 0.0003 (16) | 0.0003 (15) |
C7 | 0.0374 (17) | 0.0356 (16) | 0.0341 (16) | −0.0023 (13) | −0.0030 (13) | 0.0037 (13) |
C8 | 0.0406 (17) | 0.0346 (16) | 0.0348 (16) | −0.0004 (13) | −0.0018 (13) | −0.0010 (13) |
C9 | 0.065 (2) | 0.071 (3) | 0.0386 (19) | −0.030 (2) | −0.0010 (17) | 0.0007 (18) |
C10 | 0.104 (4) | 0.077 (3) | 0.050 (2) | −0.020 (3) | −0.019 (2) | −0.016 (2) |
C11 | 0.101 (3) | 0.059 (3) | 0.064 (3) | −0.037 (2) | −0.012 (2) | −0.012 (2) |
C12 | 0.071 (2) | 0.047 (2) | 0.0451 (19) | −0.0199 (18) | 0.0001 (17) | −0.0002 (17) |
C13 | 0.0442 (18) | 0.0282 (15) | 0.0365 (16) | −0.0084 (13) | −0.0106 (13) | −0.0001 (13) |
C14 | 0.0411 (17) | 0.0388 (17) | 0.0338 (16) | −0.0043 (14) | −0.0085 (13) | 0.0001 (14) |
C15 | 0.063 (2) | 0.062 (2) | 0.047 (2) | 0.0037 (18) | −0.0146 (17) | −0.0163 (18) |
C16 | 0.087 (3) | 0.109 (4) | 0.042 (2) | 0.000 (3) | −0.022 (2) | −0.024 (2) |
C17 | 0.089 (3) | 0.135 (5) | 0.044 (2) | 0.004 (3) | −0.035 (2) | −0.004 (3) |
C18 | 0.062 (2) | 0.061 (2) | 0.046 (2) | 0.0062 (18) | −0.0222 (17) | −0.0063 (18) |
C19 | 0.050 (2) | 0.050 (2) | 0.0430 (18) | 0.0102 (16) | −0.0028 (15) | 0.0047 (16) |
C20 | 0.052 (2) | 0.058 (2) | 0.063 (2) | 0.0210 (18) | −0.0073 (18) | 0.0100 (19) |
C21 | 0.053 (2) | 0.050 (2) | 0.071 (3) | 0.0032 (17) | −0.0266 (19) | 0.0150 (19) |
C22 | 0.052 (2) | 0.0453 (19) | 0.0424 (18) | −0.0140 (16) | −0.0229 (15) | 0.0120 (15) |
C23 | 0.075 (3) | 0.063 (2) | 0.045 (2) | −0.016 (2) | −0.0298 (19) | 0.0141 (19) |
C24 | 0.090 (3) | 0.071 (3) | 0.0272 (17) | −0.022 (2) | −0.0235 (19) | 0.0105 (18) |
C25 | 0.058 (2) | 0.053 (2) | 0.0351 (17) | −0.0189 (17) | −0.0026 (16) | −0.0038 (16) |
C26 | 0.082 (3) | 0.073 (3) | 0.0316 (18) | −0.018 (2) | 0.0044 (19) | −0.0075 (19) |
C27 | 0.060 (2) | 0.068 (3) | 0.050 (2) | −0.011 (2) | 0.0168 (18) | −0.017 (2) |
C28 | 0.046 (2) | 0.048 (2) | 0.050 (2) | −0.0021 (16) | 0.0066 (16) | −0.0016 (17) |
C29 | 0.0453 (18) | 0.0391 (17) | 0.0282 (15) | −0.0131 (14) | −0.0061 (13) | 0.0009 (13) |
C30 | 0.0430 (17) | 0.0325 (16) | 0.0313 (15) | −0.0097 (13) | −0.0094 (13) | 0.0025 (13) |
C31 | 0.0488 (19) | 0.0360 (17) | 0.0372 (17) | −0.0061 (14) | −0.0075 (14) | 0.0008 (14) |
C32 | 0.056 (2) | 0.0335 (17) | 0.0485 (19) | −0.0123 (15) | −0.0065 (16) | 0.0000 (15) |
C33 | 0.050 (2) | 0.0353 (18) | 0.049 (2) | −0.0032 (15) | 0.0031 (15) | 0.0065 (15) |
C34 | 0.0403 (17) | 0.0324 (16) | 0.0360 (16) | 0.0018 (13) | −0.0007 (13) | 0.0043 (13) |
C35 | 0.057 (2) | 0.050 (2) | 0.0330 (17) | −0.0026 (17) | 0.0003 (15) | 0.0089 (15) |
C36 | 0.062 (2) | 0.060 (2) | 0.0294 (16) | 0.0030 (18) | −0.0083 (15) | 0.0038 (16) |
C37 | 0.0445 (18) | 0.0464 (19) | 0.0349 (16) | 0.0042 (15) | −0.0128 (14) | −0.0020 (15) |
C38 | 0.063 (2) | 0.058 (2) | 0.0404 (19) | 0.0030 (18) | −0.0228 (17) | −0.0031 (17) |
C39 | 0.066 (2) | 0.055 (2) | 0.059 (2) | −0.0137 (19) | −0.0322 (19) | −0.0006 (19) |
C40 | 0.057 (2) | 0.047 (2) | 0.0460 (19) | −0.0136 (16) | −0.0202 (16) | 0.0065 (16) |
C41 | 0.0379 (16) | 0.0307 (16) | 0.0333 (16) | 0.0046 (13) | −0.0067 (13) | 0.0012 (13) |
C42 | 0.0363 (16) | 0.0282 (15) | 0.0328 (15) | 0.0049 (12) | −0.0045 (12) | 0.0048 (12) |
O1 | 0.0366 (13) | 0.0408 (13) | 0.109 (2) | −0.0046 (10) | −0.0096 (13) | −0.0067 (14) |
O2 | 0.0373 (11) | 0.0303 (11) | 0.0492 (12) | −0.0072 (9) | −0.0041 (9) | −0.0002 (9) |
O3 | 0.0390 (11) | 0.0369 (11) | 0.0323 (11) | −0.0027 (9) | 0.0035 (9) | 0.0023 (9) |
O4 | 0.0470 (14) | 0.0740 (17) | 0.0432 (13) | −0.0252 (13) | 0.0015 (10) | −0.0064 (12) |
O5 | 0.0396 (11) | 0.0356 (11) | 0.0334 (11) | −0.0030 (9) | −0.0088 (9) | −0.0041 (9) |
O6 | 0.0727 (17) | 0.0406 (13) | 0.0616 (15) | 0.0169 (12) | −0.0336 (13) | −0.0147 (12) |
O7 | 0.0344 (13) | 0.0378 (14) | 0.0694 (16) | −0.0025 (11) | −0.0123 (11) | −0.0078 (12) |
O8 | 0.0425 (14) | 0.0396 (13) | 0.0583 (15) | 0.0051 (11) | −0.0164 (11) | −0.0111 (11) |
O1W | 0.076 (2) | 0.070 (2) | 0.068 (2) | 0.0130 (17) | −0.0098 (16) | 0.0079 (17) |
O2W | 0.0380 (14) | 0.0622 (16) | 0.0612 (17) | −0.0003 (12) | −0.0168 (13) | −0.0156 (14) |
O3W | 0.0533 (16) | 0.0606 (19) | 0.084 (2) | 0.0087 (15) | −0.0321 (14) | −0.0200 (16) |
Pr1—O2 | 2.474 (2) | C16—H16A | 0.9300 |
Pr1—O3 | 2.364 (2) | C17—H17A | 0.9300 |
Pr1—O5 | 2.482 (2) | C18—H18A | 0.9300 |
Pr1—O7 | 2.487 (2) | C19—C20 | 1.398 (5) |
Pr1—O8 | 2.476 (2) | C19—H19A | 0.9300 |
Pr1—N4 | 2.718 (2) | C20—C21 | 1.354 (5) |
Pr1—N5 | 2.696 (2) | C20—H20A | 0.9300 |
Pr1—N6 | 2.730 (2) | C21—C22 | 1.404 (5) |
Pr1—N7 | 2.695 (2) | C21—H21A | 0.9300 |
N1—C5 | 1.337 (5) | C22—C30 | 1.413 (4) |
N1—C6 | 1.346 (4) | C22—C23 | 1.425 (5) |
N2—C10 | 1.323 (5) | C23—C24 | 1.328 (5) |
N2—C9 | 1.330 (4) | C23—H23A | 0.9300 |
N3—C18 | 1.332 (4) | C24—C25 | 1.429 (5) |
N3—C17 | 1.339 (5) | C24—H24A | 0.9300 |
N4—C19 | 1.321 (4) | C25—C26 | 1.389 (5) |
N4—C30 | 1.359 (3) | C25—C29 | 1.410 (4) |
N5—C28 | 1.322 (4) | C26—C27 | 1.350 (5) |
N5—C29 | 1.359 (4) | C26—H26A | 0.9300 |
N6—C31 | 1.320 (4) | C27—C28 | 1.409 (5) |
N6—C42 | 1.362 (3) | C27—H27A | 0.9300 |
N7—C40 | 1.326 (4) | C28—H28A | 0.9300 |
N7—C41 | 1.361 (4) | C29—C30 | 1.440 (4) |
C1—O1 | 1.236 (4) | C31—C32 | 1.398 (4) |
C1—O2 | 1.263 (3) | C31—H31A | 0.9300 |
C1—C2 | 1.510 (4) | C32—C33 | 1.358 (4) |
C2—C6 | 1.363 (4) | C32—H32A | 0.9300 |
C2—C3 | 1.387 (4) | C33—C34 | 1.400 (4) |
C3—C4 | 1.377 (5) | C33—H33A | 0.9300 |
C3—H3A | 0.9300 | C34—C42 | 1.410 (4) |
C4—C5 | 1.357 (6) | C34—C35 | 1.419 (4) |
C4—H4A | 0.9300 | C35—C36 | 1.338 (5) |
C5—H5A | 0.9300 | C35—H35A | 0.9300 |
C6—H6A | 0.9300 | C36—C37 | 1.419 (4) |
C7—O4 | 1.237 (3) | C36—H36A | 0.9300 |
C7—O3 | 1.270 (3) | C37—C38 | 1.391 (4) |
C7—C8 | 1.498 (4) | C37—C41 | 1.414 (4) |
C8—C9 | 1.375 (4) | C38—C39 | 1.362 (5) |
C8—C12 | 1.381 (4) | C38—H38A | 0.9300 |
C9—H9A | 0.9300 | C39—C40 | 1.396 (4) |
C10—C11 | 1.369 (5) | C39—H39A | 0.9300 |
C10—H10A | 0.9300 | C40—H40A | 0.9300 |
C11—C12 | 1.378 (5) | C41—C42 | 1.437 (4) |
C11—H11A | 0.9300 | O7—H7A | 0.832 (18) |
C12—H12A | 0.9300 | O7—H7B | 0.823 (19) |
C13—O6 | 1.241 (4) | O8—H8A | 0.831 (19) |
C13—O5 | 1.270 (3) | O8—H8B | 0.829 (19) |
C13—C14 | 1.503 (4) | O1W—H1WA | 0.836 (19) |
C14—C15 | 1.374 (4) | O1W—H1WB | 0.811 (19) |
C14—C18 | 1.385 (5) | O2W—H2WA | 0.827 (18) |
C15—C16 | 1.380 (5) | O2W—H2WB | 0.816 (18) |
C15—H15A | 0.9300 | O3W—H3WA | 0.816 (18) |
C16—C17 | 1.360 (6) | O3W—H3WB | 0.812 (19) |
O3—Pr1—O2 | 78.19 (7) | C16—C15—H15A | 120.5 |
O3—Pr1—O8 | 135.36 (7) | C17—C16—C15 | 118.3 (4) |
O2—Pr1—O8 | 139.81 (8) | C17—C16—H16A | 120.8 |
O3—Pr1—O5 | 88.14 (7) | C15—C16—H16A | 120.8 |
O2—Pr1—O5 | 138.27 (7) | N3—C17—C16 | 124.6 (4) |
O8—Pr1—O5 | 74.56 (8) | N3—C17—H17A | 117.7 |
O3—Pr1—O7 | 141.56 (8) | C16—C17—H17A | 117.7 |
O2—Pr1—O7 | 70.66 (7) | N3—C18—C14 | 123.9 (3) |
O8—Pr1—O7 | 69.33 (8) | N3—C18—H18A | 118.0 |
O5—Pr1—O7 | 130.20 (7) | C14—C18—H18A | 118.0 |
O3—Pr1—N7 | 77.16 (7) | N4—C19—C20 | 124.3 (3) |
O2—Pr1—N7 | 78.81 (7) | N4—C19—H19A | 117.8 |
O8—Pr1—N7 | 87.57 (8) | C20—C19—H19A | 117.8 |
O5—Pr1—N7 | 136.40 (7) | C21—C20—C19 | 119.0 (3) |
O7—Pr1—N7 | 75.22 (8) | C21—C20—H20A | 120.5 |
O3—Pr1—N5 | 131.85 (7) | C19—C20—H20A | 120.5 |
O2—Pr1—N5 | 91.85 (7) | C20—C21—C22 | 119.3 (3) |
O8—Pr1—N5 | 79.60 (8) | C20—C21—H21A | 120.4 |
O5—Pr1—N5 | 68.47 (7) | C22—C21—H21A | 120.4 |
O7—Pr1—N5 | 72.19 (8) | C21—C22—C30 | 117.8 (3) |
N7—Pr1—N5 | 147.37 (8) | C21—C22—C23 | 122.3 (3) |
O3—Pr1—N4 | 72.23 (7) | C30—C22—C23 | 119.9 (3) |
O2—Pr1—N4 | 68.55 (7) | C24—C23—C22 | 120.6 (3) |
O8—Pr1—N4 | 133.63 (8) | C24—C23—H23A | 119.7 |
O5—Pr1—N4 | 69.74 (7) | C22—C23—H23A | 119.7 |
O7—Pr1—N4 | 114.42 (8) | C23—C24—C25 | 121.9 (3) |
N7—Pr1—N4 | 138.80 (7) | C23—C24—H24A | 119.0 |
N5—Pr1—N4 | 60.45 (7) | C25—C24—H24A | 119.0 |
O3—Pr1—N6 | 67.33 (7) | C26—C25—C29 | 116.8 (3) |
O2—Pr1—N6 | 130.77 (7) | C26—C25—C24 | 123.7 (3) |
O8—Pr1—N6 | 68.63 (8) | C29—C25—C24 | 119.5 (3) |
O5—Pr1—N6 | 75.96 (7) | C27—C26—C25 | 120.9 (3) |
O7—Pr1—N6 | 118.65 (8) | C27—C26—H26A | 119.5 |
N7—Pr1—N6 | 60.48 (7) | C25—C26—H26A | 119.5 |
N5—Pr1—N6 | 137.34 (7) | C26—C27—C28 | 118.5 (4) |
N4—Pr1—N6 | 126.93 (7) | C26—C27—H27A | 120.7 |
C5—N1—C6 | 116.2 (3) | C28—C27—H27A | 120.7 |
C10—N2—C9 | 116.6 (3) | N5—C28—C27 | 123.2 (3) |
C18—N3—C17 | 116.0 (4) | N5—C28—H28A | 118.4 |
C19—N4—C30 | 117.0 (3) | C27—C28—H28A | 118.4 |
C19—N4—Pr1 | 122.11 (19) | N5—C29—C25 | 123.0 (3) |
C30—N4—Pr1 | 120.89 (18) | N5—C29—C30 | 118.2 (2) |
C28—N5—C29 | 117.4 (3) | C25—C29—C30 | 118.8 (3) |
C28—N5—Pr1 | 120.4 (2) | N4—C30—C22 | 122.6 (3) |
C29—N5—Pr1 | 121.45 (19) | N4—C30—C29 | 118.2 (3) |
C31—N6—C42 | 117.5 (2) | C22—C30—C29 | 119.2 (3) |
C31—N6—Pr1 | 122.42 (18) | N6—C31—C32 | 124.0 (3) |
C42—N6—Pr1 | 119.30 (18) | N6—C31—H31A | 118.0 |
C40—N7—C41 | 117.6 (3) | C32—C31—H31A | 118.0 |
C40—N7—Pr1 | 121.14 (19) | C33—C32—C31 | 118.7 (3) |
C41—N7—Pr1 | 120.45 (18) | C33—C32—H32A | 120.7 |
O1—C1—O2 | 125.5 (3) | C31—C32—H32A | 120.7 |
O1—C1—C2 | 117.2 (3) | C32—C33—C34 | 119.7 (3) |
O2—C1—C2 | 117.3 (3) | C32—C33—H33A | 120.1 |
C6—C2—C3 | 117.8 (3) | C34—C33—H33A | 120.1 |
C6—C2—C1 | 121.9 (3) | C33—C34—C42 | 117.8 (3) |
C3—C2—C1 | 120.1 (3) | C33—C34—C35 | 122.5 (3) |
C4—C3—C2 | 119.2 (4) | C42—C34—C35 | 119.7 (3) |
C4—C3—H3A | 120.4 | C36—C35—C34 | 120.9 (3) |
C2—C3—H3A | 120.4 | C36—C35—H35A | 119.5 |
C5—C4—C3 | 118.6 (4) | C34—C35—H35A | 119.5 |
C5—C4—H4A | 120.7 | C35—C36—C37 | 121.6 (3) |
C3—C4—H4A | 120.7 | C35—C36—H36A | 119.2 |
N1—C5—C4 | 124.1 (4) | C37—C36—H36A | 119.2 |
N1—C5—H5A | 117.9 | C38—C37—C41 | 116.9 (3) |
C4—C5—H5A | 117.9 | C38—C37—C36 | 123.5 (3) |
N1—C6—C2 | 124.0 (3) | C41—C37—C36 | 119.6 (3) |
N1—C6—H6A | 118.0 | C39—C38—C37 | 120.5 (3) |
C2—C6—H6A | 118.0 | C39—C38—H38A | 119.7 |
O4—C7—O3 | 124.8 (3) | C37—C38—H38A | 119.7 |
O4—C7—C8 | 118.8 (3) | C38—C39—C40 | 118.7 (3) |
O3—C7—C8 | 116.4 (3) | C38—C39—H39A | 120.6 |
C9—C8—C12 | 117.2 (3) | C40—C39—H39A | 120.6 |
C9—C8—C7 | 120.8 (3) | N7—C40—C39 | 123.4 (3) |
C12—C8—C7 | 121.9 (3) | N7—C40—H40A | 118.3 |
N2—C9—C8 | 124.8 (3) | C39—C40—H40A | 118.3 |
N2—C9—H9A | 117.6 | N7—C41—C37 | 122.8 (3) |
C8—C9—H9A | 117.6 | N7—C41—C42 | 118.4 (2) |
N2—C10—C11 | 123.7 (3) | C37—C41—C42 | 118.7 (3) |
N2—C10—H10A | 118.2 | N6—C42—C34 | 122.2 (3) |
C11—C10—H10A | 118.2 | N6—C42—C41 | 118.4 (2) |
C10—C11—C12 | 118.7 (3) | C34—C42—C41 | 119.5 (3) |
C10—C11—H11A | 120.6 | C1—O2—Pr1 | 138.71 (19) |
C12—C11—H11A | 120.6 | C7—O3—Pr1 | 152.62 (19) |
C11—C12—C8 | 119.0 (3) | C13—O5—Pr1 | 131.47 (18) |
C11—C12—H12A | 120.5 | Pr1—O7—H7A | 112 (2) |
C8—C12—H12A | 120.5 | Pr1—O7—H7B | 141 (3) |
O6—C13—O5 | 124.7 (3) | H7A—O7—H7B | 102 (3) |
O6—C13—C14 | 117.3 (3) | Pr1—O8—H8A | 110 (3) |
O5—C13—C14 | 118.0 (3) | Pr1—O8—H8B | 145 (3) |
C15—C14—C18 | 118.1 (3) | H8A—O8—H8B | 103 (4) |
C15—C14—C13 | 120.2 (3) | H1WA—O1W—H1WB | 105 (3) |
C18—C14—C13 | 121.7 (3) | H2WA—O2W—H2WB | 108 (4) |
C14—C15—C16 | 119.1 (4) | H3WA—O3W—H3WB | 113 (4) |
C14—C15—H15A | 120.5 | ||
O3—Pr1—N4—C19 | −12.5 (2) | N4—C19—C20—C21 | −0.8 (6) |
O2—Pr1—N4—C19 | 71.4 (2) | C19—C20—C21—C22 | −1.1 (6) |
O8—Pr1—N4—C19 | −149.1 (2) | C20—C21—C22—C30 | 2.7 (5) |
O5—Pr1—N4—C19 | −107.2 (3) | C20—C21—C22—C23 | −177.7 (3) |
O7—Pr1—N4—C19 | 126.7 (2) | C21—C22—C23—C24 | 179.4 (4) |
N7—Pr1—N4—C19 | 31.4 (3) | C30—C22—C23—C24 | −1.0 (5) |
N5—Pr1—N4—C19 | 176.7 (3) | C22—C23—C24—C25 | 2.6 (6) |
N6—Pr1—N4—C19 | −54.2 (3) | C23—C24—C25—C26 | 177.9 (4) |
O3—Pr1—N4—C30 | 165.5 (2) | C23—C24—C25—C29 | −1.1 (5) |
O2—Pr1—N4—C30 | −110.5 (2) | C29—C25—C26—C27 | 1.8 (5) |
O8—Pr1—N4—C30 | 28.9 (2) | C24—C25—C26—C27 | −177.3 (3) |
O5—Pr1—N4—C30 | 70.8 (2) | C25—C26—C27—C28 | 0.4 (6) |
O7—Pr1—N4—C30 | −55.2 (2) | C29—N5—C28—C27 | 1.6 (5) |
N7—Pr1—N4—C30 | −150.61 (18) | Pr1—N5—C28—C27 | −168.5 (3) |
N5—Pr1—N4—C30 | −5.31 (19) | C26—C27—C28—N5 | −2.2 (5) |
N6—Pr1—N4—C30 | 123.8 (2) | C28—N5—C29—C25 | 0.8 (4) |
O3—Pr1—N5—C28 | 166.0 (2) | Pr1—N5—C29—C25 | 170.8 (2) |
O2—Pr1—N5—C28 | −118.2 (2) | C28—N5—C29—C30 | 179.4 (3) |
O8—Pr1—N5—C28 | 22.2 (2) | Pr1—N5—C29—C30 | −10.6 (3) |
O5—Pr1—N5—C28 | 99.6 (2) | C26—C25—C29—N5 | −2.5 (5) |
O7—Pr1—N5—C28 | −49.2 (2) | C24—C25—C29—N5 | 176.6 (3) |
N7—Pr1—N5—C28 | −46.2 (3) | C26—C25—C29—C30 | 178.9 (3) |
N4—Pr1—N5—C28 | 177.8 (3) | C24—C25—C29—C30 | −2.0 (4) |
N6—Pr1—N5—C28 | 64.0 (3) | C19—N4—C30—C22 | 1.1 (4) |
O3—Pr1—N5—C29 | −3.6 (2) | Pr1—N4—C30—C22 | −177.0 (2) |
O2—Pr1—N5—C29 | 72.1 (2) | C19—N4—C30—C29 | −179.3 (3) |
O8—Pr1—N5—C29 | −147.4 (2) | Pr1—N4—C30—C29 | 2.6 (3) |
O5—Pr1—N5—C29 | −70.0 (2) | C21—C22—C30—N4 | −2.8 (4) |
O7—Pr1—N5—C29 | 141.1 (2) | C23—C22—C30—N4 | 177.6 (3) |
N7—Pr1—N5—C29 | 144.1 (2) | C21—C22—C30—C29 | 177.6 (3) |
N4—Pr1—N5—C29 | 8.2 (2) | C23—C22—C30—C29 | −2.0 (4) |
N6—Pr1—N5—C29 | −105.6 (2) | N5—C29—C30—N4 | 5.2 (4) |
O3—Pr1—N6—C31 | −95.8 (2) | C25—C29—C30—N4 | −176.1 (3) |
O2—Pr1—N6—C31 | −145.0 (2) | N5—C29—C30—C22 | −175.2 (3) |
O8—Pr1—N6—C31 | 76.8 (2) | C25—C29—C30—C22 | 3.5 (4) |
O5—Pr1—N6—C31 | −1.9 (2) | C42—N6—C31—C32 | −0.5 (4) |
O7—Pr1—N6—C31 | 126.6 (2) | Pr1—N6—C31—C32 | 169.4 (2) |
N7—Pr1—N6—C31 | 176.5 (2) | N6—C31—C32—C33 | −0.5 (5) |
N5—Pr1—N6—C31 | 32.1 (3) | C31—C32—C33—C34 | 0.8 (5) |
N4—Pr1—N6—C31 | −52.5 (2) | C32—C33—C34—C42 | 0.0 (5) |
O3—Pr1—N6—C42 | 74.00 (19) | C32—C33—C34—C35 | 179.2 (3) |
O2—Pr1—N6—C42 | 24.8 (2) | C33—C34—C35—C36 | −177.8 (3) |
O8—Pr1—N6—C42 | −113.4 (2) | C42—C34—C35—C36 | 1.4 (5) |
O5—Pr1—N6—C42 | 167.9 (2) | C34—C35—C36—C37 | 0.6 (5) |
O7—Pr1—N6—C42 | −63.7 (2) | C35—C36—C37—C38 | 176.2 (3) |
N7—Pr1—N6—C42 | −13.69 (18) | C35—C36—C37—C41 | −2.0 (5) |
N5—Pr1—N6—C42 | −158.15 (18) | C41—C37—C38—C39 | 2.3 (5) |
N4—Pr1—N6—C42 | 117.31 (19) | C36—C37—C38—C39 | −176.0 (3) |
O3—Pr1—N7—C40 | 112.9 (3) | C37—C38—C39—C40 | −3.4 (5) |
O2—Pr1—N7—C40 | 32.6 (2) | C41—N7—C40—C39 | 1.3 (5) |
O8—Pr1—N7—C40 | −109.4 (3) | Pr1—N7—C40—C39 | −168.4 (3) |
O5—Pr1—N7—C40 | −173.8 (2) | C38—C39—C40—N7 | 1.6 (6) |
O7—Pr1—N7—C40 | −40.1 (2) | C40—N7—C41—C37 | −2.5 (4) |
N5—Pr1—N7—C40 | −43.0 (3) | Pr1—N7—C41—C37 | 167.2 (2) |
N4—Pr1—N7—C40 | 70.2 (3) | C40—N7—C41—C42 | 175.3 (3) |
N6—Pr1—N7—C40 | −176.1 (3) | Pr1—N7—C41—C42 | −14.9 (3) |
O3—Pr1—N7—C41 | −56.5 (2) | C38—C37—C41—N7 | 0.8 (4) |
O2—Pr1—N7—C41 | −136.8 (2) | C36—C37—C41—N7 | 179.1 (3) |
O8—Pr1—N7—C41 | 81.2 (2) | C38—C37—C41—C42 | −177.1 (3) |
O5—Pr1—N7—C41 | 16.8 (3) | C36—C37—C41—C42 | 1.3 (4) |
O7—Pr1—N7—C41 | 150.5 (2) | C31—N6—C42—C34 | 1.4 (4) |
N5—Pr1—N7—C41 | 147.56 (19) | Pr1—N6—C42—C34 | −168.9 (2) |
N4—Pr1—N7—C41 | −99.2 (2) | C31—N6—C42—C41 | −177.0 (3) |
N6—Pr1—N7—C41 | 14.50 (19) | Pr1—N6—C42—C41 | 12.8 (3) |
O1—C1—C2—C6 | −179.5 (3) | C33—C34—C42—N6 | −1.1 (4) |
O2—C1—C2—C6 | −0.8 (4) | C35—C34—C42—N6 | 179.6 (3) |
O1—C1—C2—C3 | −3.9 (4) | C33—C34—C42—C41 | 177.2 (3) |
O2—C1—C2—C3 | 174.7 (3) | C35—C34—C42—C41 | −2.0 (4) |
C6—C2—C3—C4 | 1.2 (5) | N7—C41—C42—N6 | 1.2 (4) |
C1—C2—C3—C4 | −174.5 (3) | C37—C41—C42—N6 | 179.1 (3) |
C2—C3—C4—C5 | 0.6 (6) | N7—C41—C42—C34 | −177.2 (3) |
C6—N1—C5—C4 | 0.9 (6) | C37—C41—C42—C34 | 0.7 (4) |
C3—C4—C5—N1 | −1.7 (6) | O1—C1—O2—Pr1 | 35.1 (5) |
C5—N1—C6—C2 | 1.1 (5) | C2—C1—O2—Pr1 | −143.4 (2) |
C3—C2—C6—N1 | −2.2 (5) | O3—Pr1—O2—C1 | −179.8 (3) |
C1—C2—C6—N1 | 173.5 (3) | O8—Pr1—O2—C1 | −28.3 (3) |
O4—C7—C8—C9 | −17.6 (5) | O5—Pr1—O2—C1 | 106.7 (3) |
O3—C7—C8—C9 | 162.5 (3) | O7—Pr1—O2—C1 | −22.6 (3) |
O4—C7—C8—C12 | 166.6 (3) | N7—Pr1—O2—C1 | −100.8 (3) |
O3—C7—C8—C12 | −13.3 (4) | N5—Pr1—O2—C1 | 47.7 (3) |
C10—N2—C9—C8 | −1.4 (7) | N4—Pr1—O2—C1 | 104.8 (3) |
C12—C8—C9—N2 | −0.6 (6) | N6—Pr1—O2—C1 | −134.3 (3) |
C7—C8—C9—N2 | −176.6 (4) | O4—C7—O3—Pr1 | 92.0 (5) |
C9—N2—C10—C11 | 3.1 (7) | C8—C7—O3—Pr1 | −88.1 (5) |
N2—C10—C11—C12 | −2.5 (7) | O2—Pr1—O3—C7 | 123.2 (4) |
C10—C11—C12—C8 | 0.3 (6) | O8—Pr1—O3—C7 | −30.9 (5) |
C9—C8—C12—C11 | 1.2 (5) | O5—Pr1—O3—C7 | −96.5 (4) |
C7—C8—C12—C11 | 177.2 (3) | O7—Pr1—O3—C7 | 87.0 (4) |
O6—C13—C14—C15 | −1.6 (4) | N7—Pr1—O3—C7 | 42.1 (4) |
O5—C13—C14—C15 | 179.5 (3) | N5—Pr1—O3—C7 | −155.1 (4) |
O6—C13—C14—C18 | 175.6 (3) | N4—Pr1—O3—C7 | −165.8 (4) |
O5—C13—C14—C18 | −3.3 (4) | N6—Pr1—O3—C7 | −21.0 (4) |
C18—C14—C15—C16 | 1.3 (5) | O6—C13—O5—Pr1 | −40.1 (4) |
C13—C14—C15—C16 | 178.6 (3) | C14—C13—O5—Pr1 | 138.6 (2) |
C14—C15—C16—C17 | −1.6 (6) | O3—Pr1—O5—C13 | 169.2 (2) |
C18—N3—C17—C16 | 0.7 (7) | O2—Pr1—O5—C13 | −120.9 (2) |
C15—C16—C17—N3 | 0.6 (8) | O8—Pr1—O5—C13 | 30.8 (2) |
C17—N3—C18—C14 | −1.0 (6) | O7—Pr1—O5—C13 | −13.7 (3) |
C15—C14—C18—N3 | 0.0 (6) | N7—Pr1—O5—C13 | 100.1 (2) |
C13—C14—C18—N3 | −177.2 (3) | N5—Pr1—O5—C13 | −53.9 (2) |
C30—N4—C19—C20 | 0.7 (5) | N4—Pr1—O5—C13 | −119.1 (2) |
Pr1—N4—C19—C20 | 178.8 (3) | N6—Pr1—O5—C13 | 102.1 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2W—H2WA···O4i | 0.83 (2) | 1.91 (2) | 2.729 (3) | 171 (4) |
O2W—H2WB···O5i | 0.82 (3) | 2.09 (2) | 2.894 (3) | 169 (4) |
O3W—H3WA···O2W | 0.81 (4) | 1.99 (2) | 2.784 (4) | 164 (4) |
O3W—H3WB···O1Wii | 0.81 (3) | 1.96 (2) | 2.771 (4) | 179 (4) |
O7—H7A···O1 | 0.83 (2) | 1.82 (2) | 2.626 (3) | 164 (3) |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) x+1, y−1, z. |
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