Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806026626/is2061sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806026626/is2061Isup2.hkl |
CCDC reference: 618244
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.014 Å
- Disorder in main residue
- R factor = 0.052
- wR factor = 0.154
- Data-to-parameter ratio = 10.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H1 .. H54 .. 2.08 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H54 .. H55 .. 2.08 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O27 - H57 ... ?
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT216_ALERT_3_C Disordered O19 (An/Solv) ADP max/min Ratio 6.80 PLAT221_ALERT_4_C Large Solvent/Anion O Ueq(max)/Ueq(min) ... 3.29 Ratio PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O17 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O21 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O22 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O23 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O24 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl4 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for O18 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for O19 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for O20 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl3 PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 15.00 Perc. PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O19 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O20 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O21 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O23 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 14 PLAT417_ALERT_2_C Short Inter D-H..H-D H2 .. H57 .. 2.11 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1 .. H53 .. 2.10 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N10 - >H24 ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact O8 .. C16 .. 3.01 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O20 .. C10 .. 2.93 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O21 .. C10 .. 2.95 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 9 H2 O
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 30.02 From the CIF: _reflns_number_total 5943 Count of symmetry unique reflns 5957 Completeness (_total/calc) 99.76% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 31 ALERT level C = Check and explain 1 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 3 ALERT type 3 Indicator that the structure quality may be low 16 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Co(C3H6NO2S)(C2H8N2)2](ClO4)2·1.5H2O | F(000) = 1084 |
Mr = 525.22 | Dx = 1.765 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: P 2yb | Cell parameters from 25 reflections |
a = 8.297 (5) Å | θ = 14.4–14.9° |
b = 17.069 (3) Å | µ = 1.31 mm−1 |
c = 13.957 (3) Å | T = 296 K |
β = 90.82 (3)° | Plate, brown |
V = 1976.5 (13) Å3 | 0.40 × 0.20 × 0.05 mm |
Z = 4 |
Rigaku AFC-5R diffractometer | 3031 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.039 |
Graphite monochromator | θmax = 30.0°, θmin = 2.7° |
ω–2θ scans | h = −11→0 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→24 |
Tmin = 0.623, Tmax = 0.938 | l = −19→19 |
6307 measured reflections | 3 standard reflections every 150 reflections |
5943 independent reflections | intensity decay: 5.0% |
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)] = 0.052 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.154 | w = 1/[σ2(Fo2) + (0.065P)2 + 0.3906P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
5943 reflections | Δρmax = 0.53 e Å−3 |
577 parameters | Δρmin = −0.81 e Å−3 |
86 restraints | Absolute structure: Flack (1983), no Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.02 (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 | Occ. (<1) | |
Co1 | 0.56736 (13) | 0.25749 (7) | 0.54569 (7) | 0.0297 (3) | |
Co2 | 0.85834 (13) | 0.53046 (6) | 0.95647 (7) | 0.0289 (2) | |
S1 | 0.7905 (3) | 0.18590 (14) | 0.57066 (16) | 0.0387 (5) | |
S2 | 1.0725 (3) | 0.60088 (14) | 0.91164 (17) | 0.0390 (5) | |
O1 | 0.7655 (10) | 0.2180 (4) | 0.9027 (4) | 0.0520 (19) | |
H1 | 0.801 (13) | 0.249 (8) | 0.950 (5) | 0.078* | |
O2 | 0.6962 (8) | 0.3387 (4) | 0.8565 (4) | 0.0416 (15) | |
O3 | 1.0059 (9) | 0.5339 (5) | 0.5918 (5) | 0.0554 (18) | |
H2 | 1.069 (15) | 0.511 (9) | 0.557 (8) | 0.083* | |
O4 | 0.9442 (10) | 0.4171 (4) | 0.6517 (5) | 0.058 (2) | |
N1 | 0.5795 (9) | 0.2868 (4) | 0.6825 (5) | 0.0352 (16) | |
H3 | 0.6194 | 0.3357 | 0.6872 | 0.042* | |
H4 | 0.4790 | 0.2875 | 0.7058 | 0.042* | |
N2 | 0.4301 (10) | 0.1678 (5) | 0.5734 (6) | 0.0443 (19) | |
H5 | 0.4663 | 0.1255 | 0.5418 | 0.053* | |
H6 | 0.4348 | 0.1573 | 0.6365 | 0.053* | |
N3 | 0.3554 (9) | 0.3172 (5) | 0.5274 (6) | 0.048 (2) | |
H7 | 0.3601 | 0.3631 | 0.5591 | 0.057* | |
H8 | 0.3382 | 0.3274 | 0.4648 | 0.057* | |
N4 | 0.5759 (10) | 0.2300 (5) | 0.4086 (5) | 0.0426 (19) | |
H9 | 0.6415 | 0.1886 | 0.4006 | 0.051* | |
H10 | 0.4767 | 0.2167 | 0.3872 | 0.051* | |
N5 | 0.6961 (9) | 0.3503 (5) | 0.5087 (6) | 0.0436 (19) | |
H11 | 0.6336 | 0.3934 | 0.5090 | 0.052* | |
H12 | 0.7777 | 0.3574 | 0.5509 | 0.052* | |
N6 | 0.8584 (10) | 0.4832 (5) | 0.8270 (5) | 0.0396 (18) | |
H13 | 0.9059 | 0.4359 | 0.8305 | 0.047* | |
H14 | 0.7558 | 0.4759 | 0.8073 | 0.047* | |
N7 | 0.7048 (9) | 0.6127 (4) | 0.9150 (5) | 0.0392 (18) | |
H15 | 0.7426 | 0.6600 | 0.9327 | 0.047* | |
H16 | 0.6945 | 0.6122 | 0.8507 | 0.047* | |
N8 | 0.6588 (9) | 0.4699 (4) | 0.9916 (5) | 0.0361 (16) | |
H17 | 0.6618 | 0.4220 | 0.9647 | 0.043* | |
H18 | 0.6555 | 0.4638 | 1.0556 | 0.043* | |
N9 | 0.8781 (10) | 0.5768 (5) | 1.0862 (5) | 0.0417 (19) | |
H19 | 0.8936 | 0.6288 | 1.0810 | 0.050* | 0.66 (4) |
H20 | 0.7858 | 0.5690 | 1.1179 | 0.050* | 0.66 (4) |
H21 | 0.9415 | 0.6196 | 1.0851 | 0.050* | 0.34 (4) |
H22 | 0.7806 | 0.5907 | 1.1079 | 0.050* | 0.34 (4) |
N10 | 0.9988 (12) | 0.4473 (5) | 1.0091 (7) | 0.053 (2) | |
H23 | 0.9587 | 0.3999 | 0.9934 | 0.063* | 0.66 (4) |
H24 | 1.0981 | 0.4514 | 0.9844 | 0.063* | 0.66 (4) |
H25 | 0.9389 | 0.4050 | 1.0230 | 0.063* | 0.34 (4) |
H26 | 1.0711 | 0.4332 | 0.9648 | 0.063* | 0.34 (4) |
C1 | 0.8376 (12) | 0.2191 (6) | 0.6901 (7) | 0.045 (2) | |
H27 | 0.9006 | 0.1797 | 0.7239 | 0.054* | |
H28 | 0.9006 | 0.2669 | 0.6875 | 0.054* | |
C2 | 0.6798 (11) | 0.2341 (5) | 0.7428 (5) | 0.034 (2) | |
H29 | 0.6230 | 0.1843 | 0.7506 | 0.040* | |
C3 | 0.7122 (10) | 0.2689 (6) | 0.8399 (6) | 0.0342 (18) | |
C4 | 0.2563 (13) | 0.1840 (7) | 0.5434 (9) | 0.060 (3) | |
H30 | 0.2411 | 0.1739 | 0.4755 | 0.072* | |
H31 | 0.1838 | 0.1505 | 0.5787 | 0.072* | |
C5 | 0.2223 (12) | 0.2684 (9) | 0.5649 (8) | 0.065 (3) | |
H32 | 0.1210 | 0.2839 | 0.5350 | 0.078* | |
H33 | 0.2138 | 0.2758 | 0.6335 | 0.078* | |
C6 | 0.6364 (15) | 0.2977 (7) | 0.3530 (7) | 0.059 (3) | |
H34 | 0.6823 | 0.2798 | 0.2934 | 0.071* | |
H35 | 0.5487 | 0.3334 | 0.3381 | 0.071* | |
C7 | 0.7606 (15) | 0.3378 (8) | 0.4119 (7) | 0.060 (3) | |
H36 | 0.8574 | 0.3060 | 0.4158 | 0.072* | |
H37 | 0.7880 | 0.3877 | 0.3832 | 0.072* | |
C8 | 1.1027 (11) | 0.5556 (5) | 0.7956 (6) | 0.038 (2) | |
H38 | 1.1560 | 0.5922 | 0.7534 | 0.046* | |
H39 | 1.1711 | 0.5098 | 0.8030 | 0.046* | |
C9 | 0.9447 (9) | 0.5323 (6) | 0.7531 (6) | 0.0357 (18) | |
H40 | 0.8811 | 0.5795 | 0.7399 | 0.043* | |
C10 | 0.9628 (10) | 0.4865 (5) | 0.6608 (6) | 0.037 (2) | |
C11 | 0.5459 (13) | 0.5992 (7) | 0.9585 (8) | 0.054 (3) | |
H41 | 0.4628 | 0.6268 | 0.9224 | 0.065* | |
H42 | 0.5463 | 0.6186 | 1.0238 | 0.065* | |
C12 | 0.5122 (11) | 0.5123 (6) | 0.9575 (8) | 0.048 (2) | |
H43 | 0.4225 | 0.5007 | 0.9990 | 0.058* | |
H44 | 0.4838 | 0.4956 | 0.8930 | 0.058* | |
C13 | 1.007 (3) | 0.5436 (12) | 1.1387 (12) | 0.044 (5) | 0.66 (4) |
H45 | 0.9940 | 0.5537 | 1.2065 | 0.053* | 0.66 (4) |
H46 | 1.1081 | 0.5666 | 1.1188 | 0.053* | 0.66 (4) |
C14 | 1.008 (4) | 0.4561 (11) | 1.1200 (17) | 0.062 (6) | 0.66 (4) |
H47 | 0.9161 | 0.4312 | 1.1496 | 0.075* | 0.66 (4) |
H48 | 1.1060 | 0.4325 | 1.1455 | 0.075* | 0.66 (4) |
C15 | 0.955 (4) | 0.512 (3) | 1.151 (2) | 0.040 (7) | 0.34 (4) |
H49 | 1.0000 | 0.5357 | 1.2092 | 0.048* | 0.34 (4) |
H50 | 0.8735 | 0.4745 | 1.1697 | 0.048* | 0.34 (4) |
C16 | 1.083 (6) | 0.474 (3) | 1.095 (3) | 0.049 (8) | 0.34 (4) |
H51 | 1.1679 | 0.5105 | 1.0794 | 0.059* | 0.34 (4) |
H52 | 1.1298 | 0.4300 | 1.1299 | 0.059* | 0.34 (4) |
Cl1 | 0.4826 (4) | 0.00636 (15) | 0.74398 (19) | 0.0561 (7) | |
O5 | 0.4882 (16) | −0.0111 (7) | 0.6447 (7) | 0.110 (4) | |
O6 | 0.3992 (14) | 0.0773 (6) | 0.7636 (7) | 0.093 (3) | |
O7 | 0.412 (2) | −0.0542 (5) | 0.7942 (7) | 0.143 (6) | |
O8 | 0.6481 (18) | 0.0216 (13) | 0.7701 (13) | 0.194 (8) | |
Cl2 | 0.2267 (3) | 0.29540 (14) | 0.87863 (17) | 0.0435 (5) | |
O9 | 0.3003 (15) | 0.2480 (8) | 0.8118 (9) | 0.131 (5) | |
O10 | 0.1562 (19) | 0.2528 (7) | 0.9496 (8) | 0.133 (5) | |
O11 | 0.0985 (19) | 0.3342 (8) | 0.8365 (11) | 0.162 (7) | |
O12 | 0.3217 (15) | 0.3568 (9) | 0.9177 (10) | 0.148 (6) | |
Cl3 | 0.1557 (3) | 0.27201 (16) | 0.26955 (17) | 0.0502 (6) | |
O13 | 0.0072 (15) | 0.2415 (9) | 0.2833 (10) | 0.149 (6) | |
O14 | 0.2693 (13) | 0.2081 (6) | 0.2891 (7) | 0.097 (3) | |
O15 | 0.1882 (14) | 0.3346 (6) | 0.3316 (8) | 0.101 (4) | |
O16 | 0.1704 (16) | 0.2900 (6) | 0.1718 (7) | 0.105 (4) | |
Cl4 | 0.4869 (3) | 0.51648 (15) | 0.64838 (17) | 0.0485 (6) | |
O17 | 0.518 (2) | 0.5596 (10) | 0.7330 (10) | 0.094 (10) | 0.50 |
O18 | 0.3699 (18) | 0.5569 (9) | 0.5941 (12) | 0.079 (6) | 0.50 |
O19 | 0.427 (3) | 0.4432 (6) | 0.6726 (12) | 0.114 (12) | 0.50 |
O20 | 0.6285 (12) | 0.5106 (14) | 0.5961 (12) | 0.127 (13) | 0.50 |
O21 | 0.612 (2) | 0.4662 (11) | 0.6817 (16) | 0.121 (10) | 0.50 |
O22 | 0.3436 (18) | 0.4726 (14) | 0.647 (2) | 0.24 (3) | 0.50 |
O23 | 0.524 (4) | 0.5412 (14) | 0.5568 (9) | 0.26 (3) | 0.50 |
O24 | 0.472 (3) | 0.5794 (9) | 0.7113 (12) | 0.091 (10) | 0.50 |
O25 | 0.8265 (9) | 0.2950 (4) | 1.0623 (5) | 0.0493 (18) | |
H53 | 0.885 (10) | 0.261 (5) | 1.092 (5) | 0.074* | |
H54 | 0.731 (5) | 0.291 (6) | 1.083 (6) | 0.074* | |
O26 | 0.5079 (12) | 0.2964 (9) | 1.0975 (9) | 0.104 (4) | |
H56 | 0.417 (9) | 0.307 (13) | 1.121 (7) | 0.156* | |
O27 | 1.1039 (12) | 0.4875 (8) | 0.4192 (6) | 0.096 (4) | |
H57 | 1.205 (6) | 0.484 (12) | 0.435 (8) | 0.144* | |
H58 | 1.095 (15) | 0.468 (11) | 0.363 (6) | 0.144* | |
H55 | 0.491 (8) | 0.294 (9) | 1.037 (2) | 0.09 (6)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0333 (6) | 0.0304 (6) | 0.0253 (5) | −0.0001 (5) | −0.0033 (4) | −0.0017 (5) |
Co2 | 0.0335 (6) | 0.0244 (5) | 0.0288 (5) | −0.0022 (5) | 0.0015 (4) | −0.0013 (5) |
S1 | 0.0439 (13) | 0.0403 (12) | 0.0317 (11) | 0.0109 (10) | −0.0022 (9) | −0.0067 (9) |
S2 | 0.0389 (12) | 0.0377 (12) | 0.0403 (12) | −0.0125 (10) | 0.0002 (10) | −0.0078 (10) |
O1 | 0.090 (6) | 0.038 (4) | 0.028 (3) | 0.006 (4) | −0.012 (3) | 0.004 (3) |
O2 | 0.062 (4) | 0.031 (3) | 0.031 (3) | −0.003 (3) | −0.001 (3) | −0.001 (3) |
O3 | 0.078 (5) | 0.051 (4) | 0.038 (4) | −0.004 (4) | 0.020 (3) | 0.006 (4) |
O4 | 0.098 (6) | 0.037 (4) | 0.040 (4) | −0.007 (4) | −0.009 (4) | −0.011 (3) |
N1 | 0.039 (4) | 0.041 (4) | 0.026 (3) | 0.007 (3) | 0.003 (3) | 0.000 (3) |
N2 | 0.048 (5) | 0.040 (4) | 0.044 (4) | −0.007 (4) | −0.010 (4) | 0.007 (4) |
N3 | 0.037 (5) | 0.049 (5) | 0.057 (5) | 0.006 (4) | −0.007 (4) | 0.000 (4) |
N4 | 0.055 (5) | 0.045 (5) | 0.027 (4) | 0.008 (4) | −0.007 (3) | 0.001 (3) |
N5 | 0.039 (4) | 0.046 (5) | 0.047 (5) | −0.003 (4) | 0.002 (4) | −0.004 (4) |
N6 | 0.058 (5) | 0.034 (4) | 0.027 (4) | −0.014 (4) | 0.003 (3) | −0.005 (3) |
N7 | 0.043 (4) | 0.029 (4) | 0.045 (4) | 0.001 (3) | −0.002 (3) | 0.002 (3) |
N8 | 0.040 (4) | 0.031 (4) | 0.038 (4) | −0.006 (3) | 0.012 (3) | −0.010 (3) |
N9 | 0.050 (5) | 0.033 (4) | 0.042 (4) | −0.005 (4) | 0.001 (4) | −0.011 (3) |
N10 | 0.067 (5) | 0.033 (4) | 0.058 (5) | 0.002 (4) | 0.001 (4) | −0.002 (4) |
C1 | 0.048 (6) | 0.046 (6) | 0.040 (5) | 0.013 (5) | −0.003 (4) | 0.002 (4) |
C2 | 0.052 (5) | 0.032 (4) | 0.017 (3) | 0.000 (4) | −0.007 (3) | −0.003 (3) |
C3 | 0.035 (4) | 0.038 (5) | 0.029 (4) | −0.008 (4) | −0.002 (3) | 0.004 (4) |
C4 | 0.046 (6) | 0.067 (8) | 0.066 (7) | −0.025 (6) | −0.013 (5) | 0.000 (6) |
C5 | 0.030 (5) | 0.098 (10) | 0.066 (7) | 0.012 (7) | −0.005 (5) | 0.001 (8) |
C6 | 0.068 (7) | 0.073 (8) | 0.037 (5) | 0.002 (6) | 0.006 (5) | 0.012 (5) |
C7 | 0.074 (8) | 0.063 (7) | 0.044 (6) | −0.004 (6) | 0.002 (5) | 0.009 (5) |
C8 | 0.041 (5) | 0.035 (5) | 0.040 (5) | −0.002 (4) | 0.012 (4) | −0.012 (4) |
C9 | 0.033 (4) | 0.035 (4) | 0.039 (4) | −0.010 (4) | 0.006 (3) | −0.005 (4) |
C10 | 0.031 (5) | 0.037 (5) | 0.042 (5) | −0.003 (4) | 0.009 (4) | −0.009 (4) |
C11 | 0.043 (6) | 0.053 (7) | 0.067 (7) | 0.014 (5) | 0.002 (5) | −0.005 (6) |
C12 | 0.033 (5) | 0.045 (6) | 0.066 (6) | −0.010 (4) | 0.004 (4) | −0.005 (5) |
C13 | 0.056 (10) | 0.036 (8) | 0.041 (7) | −0.005 (7) | −0.018 (7) | −0.001 (6) |
C14 | 0.089 (16) | 0.031 (8) | 0.066 (12) | 0.002 (9) | −0.029 (11) | 0.019 (8) |
C15 | 0.037 (12) | 0.039 (14) | 0.045 (12) | −0.018 (11) | −0.007 (10) | 0.005 (11) |
C16 | 0.056 (18) | 0.053 (18) | 0.039 (15) | 0.020 (14) | −0.019 (12) | 0.016 (13) |
Cl1 | 0.082 (2) | 0.0403 (13) | 0.0460 (14) | 0.0001 (13) | 0.0102 (13) | 0.0040 (11) |
O5 | 0.189 (13) | 0.088 (8) | 0.054 (6) | −0.012 (8) | 0.034 (7) | 0.003 (5) |
O6 | 0.119 (8) | 0.065 (6) | 0.096 (7) | 0.007 (6) | 0.040 (6) | 0.020 (5) |
O7 | 0.304 (18) | 0.048 (5) | 0.080 (7) | −0.035 (8) | 0.094 (10) | 0.006 (5) |
O8 | 0.126 (12) | 0.195 (17) | 0.26 (2) | 0.021 (14) | −0.048 (12) | −0.035 (17) |
Cl2 | 0.0442 (13) | 0.0412 (13) | 0.0453 (13) | 0.0026 (10) | 0.0066 (10) | 0.0024 (10) |
O9 | 0.142 (10) | 0.118 (10) | 0.134 (10) | 0.028 (9) | 0.079 (8) | −0.033 (8) |
O10 | 0.232 (15) | 0.073 (7) | 0.097 (8) | −0.017 (9) | 0.060 (9) | 0.016 (7) |
O11 | 0.188 (14) | 0.110 (10) | 0.186 (14) | 0.068 (11) | −0.103 (11) | −0.006 (10) |
O12 | 0.102 (9) | 0.155 (13) | 0.187 (14) | −0.062 (9) | 0.006 (9) | −0.065 (11) |
Cl3 | 0.0531 (14) | 0.0565 (17) | 0.0406 (12) | 0.0060 (13) | −0.0100 (10) | −0.0053 (11) |
O13 | 0.099 (8) | 0.156 (13) | 0.192 (13) | −0.048 (9) | 0.063 (8) | −0.093 (11) |
O14 | 0.112 (8) | 0.079 (7) | 0.097 (7) | 0.016 (6) | −0.049 (6) | 0.003 (6) |
O15 | 0.118 (9) | 0.060 (6) | 0.123 (9) | −0.005 (6) | −0.030 (7) | −0.026 (6) |
O16 | 0.170 (11) | 0.084 (8) | 0.062 (6) | 0.018 (8) | 0.013 (6) | 0.012 (5) |
Cl4 | 0.0461 (13) | 0.0550 (16) | 0.0442 (13) | 0.0135 (12) | −0.0054 (10) | −0.0056 (11) |
O17 | 0.103 (17) | 0.09 (2) | 0.088 (17) | −0.021 (15) | −0.027 (14) | −0.032 (15) |
O18 | 0.087 (14) | 0.066 (12) | 0.082 (13) | 0.005 (10) | −0.049 (11) | 0.017 (10) |
O19 | 0.27 (4) | 0.007 (6) | 0.063 (12) | −0.008 (13) | −0.011 (17) | −0.007 (7) |
O20 | 0.030 (9) | 0.24 (4) | 0.11 (2) | 0.006 (15) | 0.010 (10) | −0.08 (2) |
O21 | 0.15 (2) | 0.088 (16) | 0.125 (19) | 0.021 (15) | −0.107 (18) | −0.013 (15) |
O22 | 0.051 (15) | 0.27 (5) | 0.39 (6) | −0.07 (2) | 0.03 (2) | −0.21 (5) |
O23 | 0.53 (8) | 0.19 (4) | 0.050 (15) | 0.04 (6) | 0.09 (3) | 0.05 (2) |
O24 | 0.18 (3) | 0.035 (9) | 0.064 (12) | 0.018 (14) | 0.048 (15) | −0.005 (9) |
O25 | 0.064 (5) | 0.047 (4) | 0.037 (4) | 0.004 (4) | −0.018 (3) | 0.001 (3) |
O26 | 0.064 (6) | 0.141 (11) | 0.108 (9) | 0.011 (7) | 0.015 (6) | 0.001 (9) |
O27 | 0.111 (8) | 0.120 (9) | 0.058 (6) | −0.034 (7) | 0.037 (5) | −0.039 (6) |
Co1—S1 | 2.241 (3) | C2—C3 | 1.500 (11) |
Co1—N1 | 1.974 (7) | C2—H29 | 0.9800 |
Co1—N2 | 1.950 (8) | C4—C5 | 1.498 (18) |
Co1—N3 | 2.046 (8) | C4—H30 | 0.9700 |
Co1—N4 | 1.973 (7) | C4—H31 | 0.9700 |
Co1—N5 | 1.983 (8) | C5—H32 | 0.9700 |
Co2—S2 | 2.241 (3) | C5—H33 | 0.9700 |
Co2—N6 | 1.979 (7) | C6—C7 | 1.477 (16) |
Co2—N7 | 1.977 (7) | C6—H34 | 0.9700 |
Co2—N8 | 2.019 (7) | C6—H35 | 0.9700 |
Co2—N9 | 1.980 (7) | C7—H36 | 0.9700 |
Co2—N10 | 1.972 (9) | C7—H37 | 0.9700 |
S1—C1 | 1.798 (10) | C8—C9 | 1.486 (12) |
S2—C8 | 1.815 (8) | C8—H38 | 0.9700 |
O1—C3 | 1.308 (10) | C8—H39 | 0.9700 |
O1—H1 | 0.89 (9) | C9—C10 | 1.516 (12) |
O2—C3 | 1.220 (11) | C9—H40 | 0.9800 |
O3—C10 | 1.312 (11) | C11—C12 | 1.509 (15) |
O3—H2 | 0.82 (11) | C11—H41 | 0.9700 |
O4—C10 | 1.201 (11) | C11—H42 | 0.9700 |
N1—C2 | 1.480 (10) | C12—H43 | 0.9700 |
N1—H3 | 0.9000 | C12—H44 | 0.9700 |
N1—H4 | 0.9000 | C13—C14 | 1.52 (3) |
N2—C4 | 1.521 (13) | C13—H45 | 0.9700 |
N2—H5 | 0.9000 | C13—H46 | 0.9700 |
N2—H6 | 0.9000 | C14—H47 | 0.9700 |
N3—C5 | 1.485 (15) | C14—H48 | 0.9700 |
N3—H7 | 0.9000 | C15—C16 | 1.49 (6) |
N3—H8 | 0.9000 | C15—H49 | 0.9700 |
N4—C6 | 1.484 (13) | C15—H50 | 0.9700 |
N4—H9 | 0.9000 | C16—H51 | 0.9700 |
N4—H10 | 0.9000 | C16—H52 | 0.9700 |
N5—C7 | 1.475 (12) | Cl1—O7 | 1.382 (9) |
N5—H11 | 0.9000 | Cl1—O5 | 1.419 (10) |
N5—H12 | 0.9000 | Cl1—O6 | 1.423 (10) |
N6—C9 | 1.516 (11) | Cl1—O8 | 1.440 (15) |
N6—H13 | 0.9000 | Cl2—O10 | 1.367 (10) |
N6—H14 | 0.9000 | Cl2—O11 | 1.377 (11) |
N7—C11 | 1.477 (13) | Cl2—O9 | 1.383 (10) |
N7—H15 | 0.9000 | Cl2—O12 | 1.416 (12) |
N7—H16 | 0.9000 | Cl3—O13 | 1.354 (11) |
N8—C12 | 1.488 (12) | Cl3—O15 | 1.399 (10) |
N8—H17 | 0.9000 | Cl3—O16 | 1.406 (9) |
N8—H18 | 0.9000 | Cl3—O14 | 1.465 (10) |
N9—C13 | 1.406 (17) | Cl4—O23 | 1.385 (8) |
N9—C15 | 1.56 (4) | Cl4—O19 | 1.391 (8) |
N9—H19 | 0.9000 | Cl4—O24 | 1.393 (8) |
N9—H20 | 0.9000 | Cl4—O20 | 1.396 (8) |
N9—H21 | 0.9000 | Cl4—O18 | 1.404 (7) |
N9—H22 | 0.9000 | Cl4—O22 | 1.405 (9) |
N10—C16 | 1.45 (4) | Cl4—O17 | 1.412 (8) |
N10—C14 | 1.56 (3) | Cl4—O21 | 1.418 (8) |
N10—H23 | 0.9000 | O25—H53 | 0.86 (8) |
N10—H24 | 0.9000 | O25—H54 | 0.85 (5) |
N10—H25 | 0.9000 | O26—H56 | 0.85 (11) |
N10—H26 | 0.9000 | O26—H55 | 0.86 (3) |
C1—C2 | 1.532 (13) | O27—H57 | 0.87 (6) |
C1—H27 | 0.9700 | O27—H58 | 0.85 (9) |
C1—H28 | 0.9700 | ||
N2—Co1—N4 | 92.0 (4) | N1—C2—H29 | 108.9 |
N2—Co1—N1 | 91.7 (3) | C3—C2—H29 | 108.9 |
S1—Co1—N3 | 176.3 (3) | C1—C2—H29 | 108.9 |
N1—Co1—N4 | 174.9 (4) | O2—C3—O1 | 123.9 (8) |
N2—Co1—N5 | 175.5 (3) | O2—C3—C2 | 122.6 (8) |
N4—Co1—N5 | 84.9 (3) | O1—C3—C2 | 113.4 (8) |
N1—Co1—N5 | 91.7 (3) | C5—C4—N2 | 107.5 (8) |
N2—Co1—N3 | 85.0 (4) | C5—C4—H30 | 110.2 |
N4—Co1—N3 | 92.3 (3) | N2—C4—H30 | 110.2 |
N1—Co1—N3 | 91.5 (3) | C5—C4—H31 | 110.2 |
N5—Co1—N3 | 92.0 (3) | N2—C4—H31 | 110.2 |
N2—Co1—S1 | 91.4 (3) | H30—C4—H31 | 108.5 |
N4—Co1—S1 | 88.9 (2) | N3—C5—C4 | 109.0 (9) |
N1—Co1—S1 | 87.5 (2) | N3—C5—H32 | 109.9 |
N5—Co1—S1 | 91.7 (2) | C4—C5—H32 | 109.9 |
S2—Co2—N8 | 177.1 (2) | N3—C5—H33 | 109.9 |
N6—Co2—N9 | 175.2 (4) | C4—C5—H33 | 109.9 |
N7—Co2—N10 | 174.5 (4) | H32—C5—H33 | 108.3 |
N10—Co2—N6 | 92.2 (4) | C7—C6—N4 | 108.0 (8) |
N7—Co2—N6 | 91.7 (3) | C7—C6—H34 | 110.1 |
N10—Co2—N9 | 84.6 (4) | N4—C6—H34 | 110.1 |
N7—Co2—N9 | 91.7 (3) | C7—C6—H35 | 110.1 |
N10—Co2—N8 | 91.3 (4) | N4—C6—H35 | 110.1 |
N7—Co2—N8 | 84.7 (3) | H34—C6—H35 | 108.4 |
N6—Co2—N8 | 91.4 (3) | N5—C7—C6 | 108.5 (9) |
N9—Co2—N8 | 92.3 (3) | N5—C7—H36 | 110.0 |
N10—Co2—S2 | 91.3 (3) | C6—C7—H36 | 110.0 |
N7—Co2—S2 | 92.7 (2) | N5—C7—H37 | 110.0 |
N6—Co2—S2 | 87.3 (2) | C6—C7—H37 | 110.0 |
N9—Co2—S2 | 89.2 (2) | H36—C7—H37 | 108.4 |
C1—S1—Co1 | 98.1 (3) | C9—C8—S2 | 109.8 (6) |
C8—S2—Co2 | 98.1 (3) | C9—C8—H38 | 109.7 |
C3—O1—H1 | 102 (8) | S2—C8—H38 | 109.7 |
C10—O3—H2 | 109 (10) | C9—C8—H39 | 109.7 |
C2—N1—Co1 | 114.6 (5) | S2—C8—H39 | 109.7 |
C2—N1—H3 | 108.6 | H38—C8—H39 | 108.2 |
Co1—N1—H3 | 108.6 | C8—C9—C10 | 112.4 (7) |
C2—N1—H4 | 108.6 | C8—C9—N6 | 107.4 (7) |
Co1—N1—H4 | 108.6 | C10—C9—N6 | 110.3 (7) |
H3—N1—H4 | 107.6 | C8—C9—H40 | 108.9 |
C4—N2—Co1 | 110.9 (7) | C10—C9—H40 | 108.9 |
C4—N2—H5 | 109.5 | N6—C9—H40 | 108.9 |
Co1—N2—H5 | 109.5 | O4—C10—O3 | 124.5 (9) |
C4—N2—H6 | 109.5 | O4—C10—C9 | 125.8 (9) |
Co1—N2—H6 | 109.5 | O3—C10—C9 | 109.7 (8) |
H5—N2—H6 | 108.0 | N7—C11—C12 | 108.4 (8) |
C5—N3—Co1 | 108.6 (7) | N7—C11—H41 | 110.0 |
C5—N3—H7 | 110.0 | C12—C11—H41 | 110.0 |
Co1—N3—H7 | 110.0 | N7—C11—H42 | 110.0 |
C5—N3—H8 | 110.0 | C12—C11—H42 | 110.0 |
Co1—N3—H8 | 110.0 | H41—C11—H42 | 108.4 |
H7—N3—H8 | 108.4 | N8—C12—C11 | 109.0 (8) |
C6—N4—Co1 | 109.8 (6) | N8—C12—H43 | 109.9 |
C6—N4—H9 | 109.7 | C11—C12—H43 | 109.9 |
Co1—N4—H9 | 109.7 | N8—C12—H44 | 109.9 |
C6—N4—H10 | 109.7 | C11—C12—H44 | 109.9 |
Co1—N4—H10 | 109.7 | H43—C12—H44 | 108.3 |
H9—N4—H10 | 108.2 | N9—C13—C14 | 108.2 (17) |
C7—N5—Co1 | 109.1 (7) | N9—C13—H45 | 110.1 |
C7—N5—H11 | 109.9 | C14—C13—H45 | 110.1 |
Co1—N5—H11 | 109.9 | N9—C13—H46 | 110.1 |
C7—N5—H12 | 109.9 | C14—C13—H46 | 110.1 |
Co1—N5—H12 | 109.9 | H45—C13—H46 | 108.4 |
H11—N5—H12 | 108.3 | C13—C14—N10 | 105.4 (16) |
C9—N6—Co2 | 113.7 (5) | C13—C14—H47 | 110.7 |
C9—N6—H13 | 108.8 | N10—C14—H47 | 110.7 |
Co2—N6—H13 | 108.8 | C13—C14—H48 | 110.7 |
C9—N6—H14 | 108.8 | N10—C14—H48 | 110.7 |
Co2—N6—H14 | 108.8 | H47—C14—H48 | 108.8 |
H13—N6—H14 | 107.7 | C16—C15—N9 | 107 (3) |
C11—N7—Co2 | 110.1 (6) | C16—C15—H49 | 110.3 |
C11—N7—H15 | 109.6 | N9—C15—H49 | 110.3 |
Co2—N7—H15 | 109.6 | C16—C15—H50 | 110.3 |
C11—N7—H16 | 109.6 | N9—C15—H50 | 110.3 |
Co2—N7—H16 | 109.6 | H49—C15—H50 | 108.6 |
H15—N7—H16 | 108.2 | N10—C16—C15 | 104 (3) |
C12—N8—Co2 | 110.0 (6) | N10—C16—H51 | 111.0 |
C12—N8—H17 | 109.7 | C15—C16—H51 | 111.0 |
Co2—N8—H17 | 109.7 | N10—C16—H52 | 111.0 |
C12—N8—H18 | 109.7 | C15—C16—H52 | 111.0 |
Co2—N8—H18 | 109.7 | H51—C16—H52 | 109.0 |
H17—N8—H18 | 108.2 | O7—Cl1—O5 | 110.9 (7) |
C13—N9—Co2 | 111.6 (8) | O7—Cl1—O6 | 109.2 (7) |
C15—N9—Co2 | 106.3 (14) | O5—Cl1—O6 | 113.0 (7) |
C13—N9—H19 | 109.3 | O7—Cl1—O8 | 114.5 (11) |
Co2—N9—H19 | 109.3 | O5—Cl1—O8 | 103.9 (9) |
C13—N9—H20 | 109.3 | O6—Cl1—O8 | 105.2 (10) |
Co2—N9—H20 | 109.3 | O10—Cl2—O11 | 103.3 (10) |
H19—N9—H20 | 108.0 | O10—Cl2—O9 | 112.1 (8) |
C15—N9—H21 | 110.5 | O11—Cl2—O9 | 109.8 (9) |
Co2—N9—H21 | 110.5 | O10—Cl2—O12 | 110.9 (9) |
C15—N9—H22 | 110.5 | O11—Cl2—O12 | 103.3 (9) |
Co2—N9—H22 | 110.5 | O9—Cl2—O12 | 116.3 (8) |
H21—N9—H22 | 108.7 | O13—Cl3—O15 | 111.9 (7) |
C16—N10—Co2 | 111.0 (15) | O13—Cl3—O16 | 108.3 (9) |
C14—N10—Co2 | 108.7 (10) | O15—Cl3—O16 | 114.6 (7) |
C14—N10—H23 | 109.9 | O13—Cl3—O14 | 105.8 (9) |
Co2—N10—H23 | 109.9 | O15—Cl3—O14 | 109.6 (6) |
C14—N10—H24 | 109.9 | O16—Cl3—O14 | 106.2 (7) |
Co2—N10—H24 | 109.9 | O23—Cl4—O24 | 111.7 (8) |
H23—N10—H24 | 108.3 | O19—Cl4—O20 | 111.8 (8) |
C16—N10—H25 | 109.4 | O19—Cl4—O18 | 109.0 (7) |
Co2—N10—H25 | 109.4 | O20—Cl4—O18 | 109.5 (7) |
C16—N10—H26 | 109.4 | O23—Cl4—O22 | 110.2 (8) |
Co2—N10—H26 | 109.4 | O24—Cl4—O22 | 109.8 (8) |
H25—N10—H26 | 108.0 | O19—Cl4—O17 | 109.1 (7) |
C2—C1—S1 | 108.8 (6) | O20—Cl4—O17 | 109.3 (7) |
C2—C1—H27 | 109.9 | O18—Cl4—O17 | 108.1 (7) |
S1—C1—H27 | 109.9 | O23—Cl4—O21 | 108.6 (8) |
C2—C1—H28 | 109.9 | O24—Cl4—O21 | 109.2 (7) |
S1—C1—H28 | 109.9 | O22—Cl4—O21 | 107.2 (8) |
H27—C1—H28 | 108.3 | H53—O25—H54 | 108 (6) |
N1—C2—C3 | 111.4 (7) | H56—O26—H55 | 105 (6) |
N1—C2—C1 | 107.8 (7) | H57—O27—H58 | 106 (6) |
C3—C2—C1 | 110.9 (7) | ||
N2—Co1—S1—C1 | −100.5 (4) | S2—Co2—N9—C15 | −103.8 (16) |
N4—Co1—S1—C1 | 167.6 (4) | N6—Co2—N10—C16 | 157 (2) |
N1—Co1—S1—C1 | −8.9 (4) | N9—Co2—N10—C16 | −19 (2) |
N5—Co1—S1—C1 | 82.7 (4) | N8—Co2—N10—C16 | −111 (2) |
N10—Co2—S2—C8 | 86.2 (4) | S2—Co2—N10—C16 | 70 (2) |
N7—Co2—S2—C8 | −97.6 (4) | N6—Co2—N10—C14 | −171.0 (13) |
N6—Co2—S2—C8 | −6.0 (4) | N9—Co2—N10—C14 | 12.6 (13) |
N9—Co2—S2—C8 | 170.7 (4) | N8—Co2—N10—C14 | −79.6 (13) |
N2—Co1—N1—C2 | 72.3 (6) | S2—Co2—N10—C14 | 101.6 (13) |
N5—Co1—N1—C2 | −110.7 (6) | Co1—S1—C1—C2 | 34.6 (7) |
N3—Co1—N1—C2 | 157.3 (6) | Co1—N1—C2—C3 | 167.9 (6) |
S1—Co1—N1—C2 | −19.1 (6) | Co1—N1—C2—C1 | 45.9 (8) |
N4—Co1—N2—C4 | −78.3 (7) | S1—C1—C2—N1 | −52.6 (9) |
N1—Co1—N2—C4 | 105.2 (7) | S1—C1—C2—C3 | −174.8 (6) |
N3—Co1—N2—C4 | 13.8 (7) | N1—C2—C3—O2 | −18.5 (12) |
S1—Co1—N2—C4 | −167.2 (7) | C1—C2—C3—O2 | 101.6 (10) |
N2—Co1—N3—C5 | 12.5 (7) | N1—C2—C3—O1 | 164.3 (7) |
N4—Co1—N3—C5 | 104.2 (7) | C1—C2—C3—O1 | −75.5 (10) |
N1—Co1—N3—C5 | −79.1 (7) | Co1—N2—C4—C5 | −37.2 (11) |
N5—Co1—N3—C5 | −170.8 (7) | Co1—N3—C5—C4 | −36.4 (10) |
N2—Co1—N4—C6 | 164.6 (7) | N2—C4—C5—N3 | 47.8 (12) |
N5—Co1—N4—C6 | −12.2 (7) | Co1—N4—C6—C7 | 36.4 (11) |
N3—Co1—N4—C6 | 79.5 (7) | Co1—N5—C7—C6 | 38.4 (11) |
S1—Co1—N4—C6 | −104.0 (7) | N4—C6—C7—N5 | −48.9 (12) |
N4—Co1—N5—C7 | −14.5 (7) | Co2—S2—C8—C9 | 33.4 (7) |
N1—Co1—N5—C7 | 161.8 (7) | S2—C8—C9—C10 | −174.0 (7) |
N3—Co1—N5—C7 | −106.6 (7) | S2—C8—C9—N6 | −52.6 (9) |
S1—Co1—N5—C7 | 74.3 (7) | Co2—N6—C9—C8 | 48.2 (9) |
N10—Co2—N6—C9 | −112.7 (7) | Co2—N6—C9—C10 | 170.9 (6) |
N7—Co2—N6—C9 | 71.2 (6) | C8—C9—C10—O4 | 105.2 (11) |
N8—Co2—N6—C9 | 155.9 (6) | N6—C9—C10—O4 | −14.6 (13) |
S2—Co2—N6—C9 | −21.5 (6) | C8—C9—C10—O3 | −73.5 (10) |
N6—Co2—N7—C11 | 109.5 (7) | N6—C9—C10—O3 | 166.8 (7) |
N9—Co2—N7—C11 | −73.9 (7) | Co2—N7—C11—C12 | −39.7 (10) |
N8—Co2—N7—C11 | 18.3 (7) | Co2—N8—C12—C11 | −30.5 (10) |
S2—Co2—N7—C11 | −163.1 (6) | N7—C11—C12—N8 | 45.8 (11) |
N10—Co2—N8—C12 | −176.7 (6) | C15—N9—C13—C14 | 43 (3) |
N7—Co2—N8—C12 | 7.2 (6) | Co2—N9—C13—C14 | −41 (3) |
N6—Co2—N8—C12 | −84.5 (6) | N9—C13—C14—N10 | 50 (3) |
N9—Co2—N8—C12 | 98.6 (6) | C16—N10—C14—C13 | 63 (3) |
N10—Co2—N9—C13 | 16.0 (13) | Co2—N10—C14—C13 | −36 (3) |
N7—Co2—N9—C13 | −168.2 (13) | C13—N9—C15—C16 | −65 (4) |
N8—Co2—N9—C13 | 107.1 (13) | Co2—N9—C15—C16 | 41 (4) |
S2—Co2—N9—C13 | −75.5 (13) | C14—N10—C16—C15 | −45 (3) |
N10—Co2—N9—C15 | −12.3 (16) | Co2—N10—C16—C15 | 46 (4) |
N7—Co2—N9—C15 | 163.6 (16) | N9—C15—C16—N10 | −56 (5) |
N8—Co2—N9—C15 | 78.8 (16) |
D—H···A | D—H | H···A | D···A | D—H···A |
N6—H13···O2 | 0.90 | 2.43 | 2.843 (10) | 108 |
N8—H17···O2 | 0.90 | 2.10 | 2.947 (9) | 157 |
N5—H12···O4 | 0.90 | 2.21 | 3.067 (11) | 160 |
N1—H4···O9 | 0.90 | 2.21 | 3.030 (13) | 151 |
N2—H6···O6 | 0.90 | 2.26 | 3.086 (13) | 152 |
N3—H8···O15 | 0.90 | 2.23 | 3.061 (13) | 154 |
N4—H10···O14 | 0.90 | 2.19 | 3.045 (12) | 159 |
N8—H18···O7i | 0.90 | 2.20 | 3.084 (12) | 167 |
N9—H20···O6i | 0.90 | 2.28 | 3.135 (13) | 159 |
N9—H19···O10i | 0.90 | 2.20 | 3.059 (15) | 160 |
N10—H25···O25 | 0.90 | 2.17 | 3.064 (12) | 172 |
O1—H1···O25 | 0.89 (9) | 1.77 (8) | 2.630 (9) | 162 (11) |
O3—H2···O27 | 0.82 (11) | 1.98 (10) | 2.673 (10) | 141 (12) |
O25—H54···O26 | 0.85 (5) | 1.87 (4) | 2.696 (12) | 165 (9) |
Symmetry code: (i) −x+1, y+1/2, −z+2. |
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