Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804009523/hb6032sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804009523/hb6032Isup2.hkl |
CCDC reference: 239084
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.021 Å Some non-H atoms missing
- Disorder in solvent or counterion
- R factor = 0.060
- wR factor = 0.121
- Data-to-parameter ratio = 18.5
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O28
Author Response: Water H atoms were not located. There is no sufficient experimental data given for the hydrogen atoms in cases where heavy atoms are involved, as in the present case. Although there is the method of Nardelli to locate such H atoms based on the pure calculations. But we usually do not rely on that method, and do not locate them. |
Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 30 Perc. PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 21 PLAT430_ALERT_2_B Short Inter D...A Contact O13A .. O16B .. 2.71 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O7A .. O7A .. 2.80 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O18B .. O18B .. 2.77 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C12 .. O10A .. 2.91 Ang.
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.791 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.122 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 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 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 16 PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ............. 3.10 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.40 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.09 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O1 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C4 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C8 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C21 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C20 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl2 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl3 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl4 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl5 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl1 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl6 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 34.00 Perc. PLAT432_ALERT_2_C Short Inter X...Y Contact O26 .. C25 .. 2.97 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C13 .. O10A .. 2.99 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H7C .. O13B .. 2.64 Ang.
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C28 H48 Cl6 N10 O28 Pt2 Atom count from the _atom_site data: C28 H44 Cl6 N10 O27.5 Pt2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C28 H48 Cl6 N10 O28 Pt2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 56.00 56.00 0.00 H 96.00 88.00 8.00 Cl 12.00 12.00 0.00 N 20.00 20.00 0.00 O 56.00 55.00 1.00 Pt 4.00 4.00 0.00
1 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 26 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 8 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: KENX (Sakai, 2002); software used to prepare material for publication: SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), KENX and ORTEPII (Johnson, 1976).
[Pt2(C14H16N3O)2(NH3)4](ClO4)6·2H2O | Z = 2 |
Mr = 1575.64 | F(000) = 1536 |
Triclinic, P1 | Dx = 2.049 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.0927 (5) Å | Cell parameters from 2521 reflections |
b = 11.0827 (5) Å | θ = 1.9–27.5° |
c = 24.4798 (10) Å | µ = 5.88 mm−1 |
α = 78.116 (2)° | T = 296 K |
β = 79.305 (2)° | Plate, yellow |
γ = 74.210 (2)° | 0.12 × 0.04 × 0.03 mm |
V = 2553.9 (2) Å3 |
Bruker SMART APEX CCD-detector diffractometer | 11715 independent reflections |
Radiation source: fine-focus sealed tube | 3519 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.122 |
Detector resolution: 8.366 pixels mm-1 | θmax = 27.5°, θmin = 1.9° |
ω scans | h = −12→13 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −13→14 |
Tmin = 0.666, Tmax = 0.831 | l = −25→31 |
24579 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)] = 0.060 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.121 | H-atom parameters constrained |
S = 0.79 | w = 1/[σ2(Fo2) + (0.0288P)2] where P = (Fo2 + 2Fc2)/3 |
11715 reflections | (Δ/σ)max < 0.001 |
633 parameters | Δρmax = 0.82 e Å−3 |
152 restraints | Δρmin = −0.82 e Å−3 |
Experimental. The first 50 frames were rescanned at the end of data collection to evaluate any possible decay phenomenon. Since it was judged to be negligible, no decay correction was applied to the data. |
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. Mean-plane data from final SHELXL refinement run:- Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 3.5662 (0.0333) x + 10.3285 (0.0136) y - 3.2045 (0.0816) z = 2.4971 (0.0280) * -0.0066 (0.0050) N4 * 0.0065 (0.0049) O1_a * 0.0065 (0.0048) N7 * -0.0064 (0.0048) N8 - 2.9452 (0.0059) Pt1 - 0.0645 (0.0049) Pt2 Rms deviation of fitted atoms = 0.0065 2.9597 (0.0313) x - 8.6006 (0.0233) y + 6.1363 (0.0744) z = 2.5936 (0.0260) Angle to previous plane (with approximate e.s.d.) = 37.75 (0.26) * -0.0340 (0.0046) N1_a * 0.0334 (0.0045) O2 * -0.0339 (0.0046) N9 * 0.0345 (0.0046) N10 - 0.0731 (0.0045) Pt1 - 2.9261 (0.0056) Pt2 Rms deviation of fitted atoms = 0.0339 7.5834 (0.1911) x + 4.0502 (0.0705) y + 19.2206 (0.4219) z = 7.6032 (0.0441) Angle to previous plane (with approximate e.s.d.) = 72.82 (0.64) * 0.0000 (0.0000) N4 * 0.0000 (0.0001) C1 * 0.0000 (0.0000) O2 Rms deviation of fitted atoms = 0.0000 - 1.6256 (0.0721) x - 9.9732 (0.0330) y + 5.8902 (0.1604) z = 0.5733 (0.0617) Angle to previous plane (with approximate e.s.d.) = 89.83 (0.71) * 0.0233 (0.0148) N2 * -0.0181 (0.0132) C4 * -0.0042 (0.0123) C5 * 0.0211 (0.0118) C6 * -0.0164 (0.0127) C7 * -0.0056 (0.0148) C8 Rms deviation of fitted atoms = 0.0165 2.5680 (0.0554) x - 6.2674 (0.0532) y + 15.3276 (0.1037) z = 4.0728 (0.0526) Angle to previous plane (with approximate e.s.d.) = 32.00 (0.67) * 0.0039 (0.0122) N3 * -0.0093 (0.0106) C9 * 0.0149 (0.0106) C10 * -0.0126 (0.0113) C11 * 0.0023 (0.0117) C12 * 0.0008 (0.0106) C13 Rms deviation of fitted atoms = 0.0090 - 7.7794 (0.1538) x + 0.1809 (0.1345) y + 11.4782 (0.5015) z = 2.2953 (0.2422) Angle to previous plane (with approximate e.s.d.) = 86.12 (1.06) * 0.0000 (0.0001) N1_a * 0.0000 (0.0000) O1_a * 0.0000 (0.0001) C15 Rms deviation of fitted atoms = 0.0000 - 7.7810 (0.0274) x + 1.3049 (0.0519) y + 10.6163 (0.0961) z = 3.5697 (0.0658) Angle to previous plane (with approximate e.s.d.) = 6.79 (2.36) * 0.0074 (0.0081) N5 * 0.0006 (0.0091) C18 * -0.0011 (0.0089) C19 * -0.0067 (0.0083) C20 * 0.0147 (0.0098) C21 * -0.0150 (0.0094) C22 Rms deviation of fitted atoms = 0.0095 - 7.7467 (0.0323) x - 1.4922 (0.0535) y + 11.9162 (0.1066) z = 3.3377 (0.0974) Angle to previous plane (with approximate e.s.d.) = 16.15 (0.61) * -0.0127 (0.0090) N6 * -0.0129 (0.0088) C23 * 0.0088 (0.0098) C24 * 0.0039 (0.0098) C25 * 0.0087 (0.0104) C26 * 0.0042 (0.0099) C27 Rms deviation of fitted atoms = 0.0093 |
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) | |
Pt1 | 0.17071 (5) | −0.00076 (5) | 0.32735 (2) | 0.0548 (2) | |
Pt2 | 0.12271 (5) | 0.27953 (5) | 0.27841 (2) | 0.0557 (2) | |
Cl1 | 0.1867 (6) | 0.0117 (5) | 0.1215 (2) | 0.1016 (15) | |
Cl2 | 0.2885 (5) | 0.4758 (5) | 0.0850 (2) | 0.147 (2) | |
Cl3 | 0.7120 (4) | 0.1117 (4) | 0.29720 (17) | 0.0838 (13) | |
Cl4 | 0.7444 (4) | 0.1820 (3) | 0.48300 (15) | 0.0724 (12) | |
Cl5 | 0.9514 (4) | 0.3870 (3) | 0.61476 (16) | 0.0794 (12) | |
Cl6 | 0.2484 (5) | 0.4149 (5) | 0.7962 (2) | 0.1027 (17) | |
O1 | 0.2184 (9) | 0.2736 (8) | 0.3437 (4) | 0.072 (3) | |
O2 | 0.3342 (8) | −0.0020 (8) | 0.2641 (4) | 0.056 (3) | |
O3 | 0.2476 (15) | −0.0967 (13) | 0.1575 (5) | 0.184 (7) | |
O4 | 0.1812 (17) | −0.0171 (13) | 0.0716 (5) | 0.181 (6) | |
O5 | 0.2505 (16) | 0.1097 (16) | 0.1143 (7) | 0.203 (8) | |
O6 | 0.0519 (14) | 0.0598 (13) | 0.1490 (6) | 0.175 (6) | |
O7A | 0.377 (4) | 0.488 (4) | 0.0357 (15) | 0.197 (5)* | 0.331 (19) |
O7B | 0.294 (3) | 0.4518 (19) | 0.0289 (8) | 0.197 (5)* | 0.669 (19) |
O8A | 0.243 (5) | 0.611 (3) | 0.1016 (16) | 0.197 (5)* | 0.331 (19) |
O8B | 0.343 (3) | 0.5791 (19) | 0.0817 (10) | 0.197 (5)* | 0.669 (19) |
O9A | 0.343 (4) | 0.399 (3) | 0.1307 (14) | 0.197 (5)* | 0.331 (19) |
O9B | 0.390 (2) | 0.3628 (19) | 0.1101 (9) | 0.197 (5)* | 0.669 (19) |
O10A | 0.159 (3) | 0.458 (4) | 0.077 (2) | 0.197 (5)* | 0.331 (19) |
O10B | 0.1639 (19) | 0.476 (2) | 0.1158 (11) | 0.197 (5)* | 0.669 (19) |
O11A | 0.5698 (14) | 0.1446 (15) | 0.3034 (7) | 0.132 (3)* | 0.685 (9) |
O11B | 0.590 (2) | 0.192 (3) | 0.2839 (13) | 0.132 (3)* | 0.315 (9) |
O12A | 0.7782 (15) | 0.1265 (16) | 0.2416 (6) | 0.132 (3)* | 0.685 (9) |
O12B | 0.756 (3) | 0.011 (3) | 0.2630 (13) | 0.132 (3)* | 0.315 (9) |
O13A | 0.7609 (16) | 0.1837 (14) | 0.3284 (7) | 0.132 (3)* | 0.685 (9) |
O13B | 0.822 (3) | 0.177 (3) | 0.2860 (14) | 0.132 (3)* | 0.315 (9) |
O14A | 0.7547 (16) | −0.0182 (12) | 0.3212 (7) | 0.132 (3)* | 0.685 (9) |
O14B | 0.707 (3) | 0.050 (3) | 0.3546 (10) | 0.132 (3)* | 0.315 (9) |
O15A | 0.7569 (15) | 0.0531 (11) | 0.4845 (5) | 0.104 (3)* | 0.702 (8) |
O15B | 0.650 (3) | 0.104 (3) | 0.4821 (12) | 0.104 (3)* | 0.298 (8) |
O16A | 0.6143 (12) | 0.2540 (12) | 0.4631 (5) | 0.104 (3)* | 0.702 (8) |
O16B | 0.770 (3) | 0.253 (2) | 0.4272 (9) | 0.104 (3)* | 0.298 (8) |
O17A | 0.7344 (14) | 0.2053 (13) | 0.5389 (5) | 0.104 (3)* | 0.702 (8) |
O17B | 0.693 (3) | 0.261 (2) | 0.5239 (10) | 0.104 (3)* | 0.298 (8) |
O18A | 0.8530 (13) | 0.2230 (12) | 0.4464 (6) | 0.104 (3)* | 0.702 (8) |
O18B | 0.877 (2) | 0.093 (2) | 0.4956 (11) | 0.104 (3)* | 0.298 (8) |
O19A | 0.8179 (15) | 0.4245 (16) | 0.6003 (7) | 0.111 (3)* | 0.636 (18) |
O19B | 0.807 (2) | 0.446 (3) | 0.6202 (13) | 0.111 (3)* | 0.364 (18) |
O20A | 1.0273 (17) | 0.2662 (14) | 0.6004 (8) | 0.111 (3)* | 0.636 (18) |
O20B | 0.978 (3) | 0.300 (2) | 0.5729 (11) | 0.111 (3)* | 0.364 (18) |
O21A | 1.0309 (18) | 0.4753 (15) | 0.6008 (8) | 0.111 (3)* | 0.636 (18) |
O21B | 1.016 (3) | 0.492 (2) | 0.5790 (11) | 0.111 (3)* | 0.364 (18) |
O22A | 0.928 (2) | 0.3604 (14) | 0.6795 (6) | 0.111 (3)* | 0.636 (18) |
O22B | 1.008 (3) | 0.336 (2) | 0.6596 (11) | 0.111 (3)* | 0.364 (18) |
O23 | 0.3715 (13) | 0.3526 (10) | 0.8193 (5) | 0.132 (5) | |
O24 | 0.2280 (15) | 0.3462 (14) | 0.7582 (6) | 0.167 (6) | |
O25 | 0.1368 (11) | 0.4313 (10) | 0.8412 (5) | 0.132 (5) | |
O26 | 0.2637 (11) | 0.5377 (12) | 0.7675 (5) | 0.142 (5) | |
O27 | 0.938 (6) | 0.285 (4) | 0.7928 (18) | 0.38 (3) | 0.50 |
O28 | 0.4819 (16) | 0.7850 (19) | −0.0012 (10) | 0.319 (12) | |
N1 | 0.2636 (10) | 0.0625 (10) | 0.3776 (4) | 0.060 (3) | |
H1 | 0.3067 | 0.0046 | 0.4019 | 0.072* | |
N2 | 0.6701 (18) | −0.0866 (15) | 0.1396 (7) | 0.125 (6) | |
N3 | 1.1836 (17) | −0.3304 (14) | −0.0674 (6) | 0.091 (5) | |
N4 | 0.3009 (10) | 0.2094 (10) | 0.2327 (4) | 0.058 (3) | |
H4A | 0.3401 | 0.2645 | 0.2105 | 0.070* | |
N5 | 0.2887 (10) | 0.2827 (11) | 0.5138 (5) | 0.054 (3) | |
N6 | 0.5871 (12) | 0.4442 (13) | 0.7163 (5) | 0.064 (3) | |
N7 | 0.0295 (10) | 0.2975 (9) | 0.2105 (4) | 0.080 (4) | |
H7A | 0.0288 | 0.2209 | 0.2048 | 0.120* | |
H7B | 0.0758 | 0.3358 | 0.1804 | 0.120* | |
H7C | −0.0575 | 0.3438 | 0.2161 | 0.120* | |
N8 | −0.0596 (9) | 0.3624 (9) | 0.3244 (4) | 0.070 (4) | |
H8A | −0.0456 | 0.4230 | 0.3399 | 0.105* | |
H8B | −0.0875 | 0.3037 | 0.3514 | 0.105* | |
H8C | −0.1245 | 0.3962 | 0.3018 | 0.105* | |
N9 | 0.0763 (10) | −0.0723 (9) | 0.2790 (4) | 0.076 (4) | |
H9A | 0.0632 | −0.1476 | 0.2967 | 0.113* | |
H9B | 0.1299 | −0.0813 | 0.2461 | 0.113* | |
H9C | −0.0054 | −0.0192 | 0.2731 | 0.113* | |
N10 | 0.0178 (10) | −0.0195 (9) | 0.3924 (4) | 0.078 (4) | |
H10A | 0.0424 | −0.0945 | 0.4142 | 0.117* | |
H10B | −0.0601 | −0.0145 | 0.3791 | 0.117* | |
H10C | 0.0039 | 0.0424 | 0.4125 | 0.117* | |
C1 | 0.3633 (12) | 0.0961 (16) | 0.2320 (5) | 0.053 (4) | |
C2 | 0.4967 (14) | 0.0732 (12) | 0.1854 (6) | 0.082 (5) | |
H2A | 0.4709 | 0.1064 | 0.1480 | 0.098* | |
H2B | 0.5646 | 0.1151 | 0.1912 | 0.098* | |
C3 | 0.5529 (15) | −0.0618 (15) | 0.1918 (6) | 0.112 (7) | |
H3A | 0.4808 | −0.1048 | 0.1919 | 0.135* | |
H3B | 0.5920 | −0.0931 | 0.2268 | 0.135* | |
C4 | 0.804 (2) | −0.1011 (18) | 0.1449 (7) | 0.123 (7) | |
H4 | 0.8278 | −0.0826 | 0.1765 | 0.148* | |
C5 | 0.9032 (15) | −0.1439 (15) | 0.1023 (7) | 0.090 (5) | |
H5 | 0.9965 | −0.1563 | 0.1056 | 0.108* | |
C6 | 0.8686 (17) | −0.1686 (14) | 0.0551 (6) | 0.073 (5) | |
C7 | 0.7304 (18) | −0.1459 (15) | 0.0492 (6) | 0.100 (6) | |
H7 | 0.7040 | −0.1576 | 0.0166 | 0.120* | |
C8 | 0.6337 (18) | −0.106 (2) | 0.0925 (9) | 0.142 (9) | |
H8 | 0.5399 | −0.0908 | 0.0895 | 0.171* | |
C9 | 0.9760 (16) | −0.2223 (14) | 0.0107 (6) | 0.068 (4) | |
C10 | 1.1047 (17) | −0.1954 (14) | 0.0017 (6) | 0.082 (5) | |
H10 | 1.1242 | −0.1423 | 0.0224 | 0.098* | |
C11 | 1.2054 (15) | −0.2512 (17) | −0.0398 (7) | 0.089 (5) | |
H11 | 1.2910 | −0.2305 | −0.0477 | 0.107* | |
C12 | 1.063 (2) | −0.3563 (15) | −0.0579 (7) | 0.088 (6) | |
H12 | 1.0474 | −0.4123 | −0.0782 | 0.106* | |
C13 | 0.9571 (16) | −0.3051 (14) | −0.0193 (7) | 0.075 (5) | |
H13 | 0.8724 | −0.3269 | −0.0137 | 0.090* | |
C14 | 1.3003 (14) | −0.3872 (17) | −0.1087 (7) | 0.144 (8) | |
H14A | 1.3854 | −0.3729 | −0.1023 | 0.216* | |
H14B | 1.2824 | −0.3484 | −0.1463 | 0.216* | |
H14C | 1.3084 | −0.4770 | −0.1041 | 0.216* | |
C15 | 0.2685 (13) | 0.1756 (15) | 0.3792 (6) | 0.054 (4) | |
C16 | 0.3349 (13) | 0.1987 (12) | 0.4252 (5) | 0.061 (4) | |
H16A | 0.3959 | 0.1201 | 0.4407 | 0.073* | |
H16B | 0.3901 | 0.2603 | 0.4098 | 0.073* | |
C17 | 0.2255 (13) | 0.2468 (12) | 0.4700 (5) | 0.060 (4) | |
H17A | 0.1760 | 0.1819 | 0.4876 | 0.072* | |
H17B | 0.1594 | 0.3206 | 0.4537 | 0.072* | |
C18 | 0.3023 (14) | 0.4006 (13) | 0.5086 (6) | 0.065 (4) | |
H18 | 0.2715 | 0.4611 | 0.4783 | 0.078* | |
C19 | 0.3616 (14) | 0.4339 (12) | 0.5478 (6) | 0.060 (4) | |
H19 | 0.3702 | 0.5166 | 0.5442 | 0.072* | |
C20 | 0.4085 (12) | 0.3425 (14) | 0.5929 (5) | 0.041 (3) | |
C21 | 0.3918 (15) | 0.2239 (13) | 0.5973 (6) | 0.072 (5) | |
H21 | 0.4190 | 0.1630 | 0.6280 | 0.086* | |
C22 | 0.3350 (14) | 0.1914 (13) | 0.5568 (6) | 0.067 (4) | |
H22 | 0.3286 | 0.1083 | 0.5591 | 0.080* | |
C23 | 0.4742 (12) | 0.3814 (13) | 0.6350 (6) | 0.047 (4) | |
C24 | 0.4564 (15) | 0.5048 (13) | 0.6408 (6) | 0.063 (4) | |
H24 | 0.4049 | 0.5699 | 0.6170 | 0.075* | |
C25 | 0.5135 (16) | 0.5333 (13) | 0.6810 (7) | 0.074 (5) | |
H25 | 0.5006 | 0.6181 | 0.6840 | 0.089* | |
C26 | 0.5992 (14) | 0.3234 (15) | 0.7109 (7) | 0.075 (5) | |
H26 | 0.6477 | 0.2593 | 0.7360 | 0.090* | |
C27 | 0.5472 (14) | 0.2892 (13) | 0.6724 (6) | 0.060 (4) | |
H27 | 0.5599 | 0.2037 | 0.6707 | 0.072* | |
C28 | 0.6423 (13) | 0.4811 (13) | 0.7610 (6) | 0.086 (5) | |
H28A | 0.6315 | 0.5715 | 0.7540 | 0.128* | |
H28B | 0.7390 | 0.4391 | 0.7607 | 0.128* | |
H28C | 0.5919 | 0.4566 | 0.7971 | 0.128* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pt1 | 0.0551 (4) | 0.0505 (4) | 0.0549 (4) | −0.0033 (3) | −0.0091 (3) | −0.0116 (3) |
Pt2 | 0.0575 (4) | 0.0529 (4) | 0.0558 (4) | −0.0095 (3) | −0.0102 (3) | −0.0104 (3) |
Cl1 | 0.111 (4) | 0.135 (5) | 0.080 (4) | −0.043 (4) | −0.020 (3) | −0.040 (3) |
Cl2 | 0.123 (5) | 0.194 (6) | 0.134 (5) | −0.075 (4) | −0.024 (4) | 0.005 (4) |
Cl3 | 0.059 (3) | 0.085 (3) | 0.110 (4) | −0.003 (2) | −0.025 (2) | −0.028 (3) |
Cl4 | 0.076 (3) | 0.062 (2) | 0.070 (3) | −0.004 (2) | −0.004 (2) | −0.013 (2) |
Cl5 | 0.067 (3) | 0.067 (3) | 0.105 (3) | −0.009 (2) | −0.015 (2) | −0.024 (2) |
Cl6 | 0.084 (4) | 0.108 (4) | 0.094 (4) | 0.013 (3) | −0.011 (3) | −0.017 (3) |
O1 | 0.091 (7) | 0.070 (7) | 0.048 (6) | −0.013 (6) | −0.006 (5) | −0.009 (5) |
O2 | 0.037 (6) | 0.065 (6) | 0.064 (7) | −0.009 (5) | 0.006 (5) | −0.021 (5) |
O3 | 0.260 (17) | 0.132 (11) | 0.125 (12) | 0.026 (12) | −0.080 (12) | 0.002 (9) |
O4 | 0.31 (2) | 0.192 (14) | 0.086 (10) | −0.109 (13) | −0.047 (11) | −0.046 (9) |
O5 | 0.186 (16) | 0.204 (17) | 0.29 (2) | −0.096 (13) | −0.128 (14) | −0.056 (14) |
O6 | 0.128 (11) | 0.195 (14) | 0.183 (14) | −0.001 (10) | 0.024 (10) | −0.079 (11) |
O23 | 0.121 (10) | 0.110 (9) | 0.127 (10) | 0.025 (8) | −0.016 (8) | −0.003 (7) |
O24 | 0.175 (14) | 0.201 (15) | 0.141 (13) | −0.027 (12) | −0.041 (11) | −0.072 (11) |
O25 | 0.097 (9) | 0.122 (9) | 0.141 (10) | −0.015 (7) | 0.064 (8) | −0.030 (8) |
O26 | 0.137 (11) | 0.129 (11) | 0.106 (10) | −0.015 (9) | 0.014 (8) | 0.050 (8) |
O27 | 0.58 (8) | 0.20 (4) | 0.31 (5) | 0.00 (5) | −0.05 (5) | −0.02 (3) |
O28 | 0.171 (16) | 0.37 (3) | 0.54 (4) | −0.105 (17) | −0.106 (19) | −0.22 (2) |
N1 | 0.070 (8) | 0.060 (8) | 0.044 (7) | 0.015 (7) | −0.023 (6) | −0.019 (6) |
N2 | 0.076 (12) | 0.179 (15) | 0.121 (15) | −0.011 (11) | 0.010 (11) | −0.076 (12) |
N3 | 0.082 (12) | 0.104 (12) | 0.097 (12) | −0.011 (10) | −0.015 (10) | −0.055 (9) |
N4 | 0.069 (8) | 0.062 (8) | 0.052 (7) | −0.036 (7) | 0.012 (6) | −0.017 (6) |
N5 | 0.039 (7) | 0.060 (8) | 0.063 (9) | −0.011 (6) | 0.001 (6) | −0.022 (7) |
N6 | 0.067 (9) | 0.072 (9) | 0.050 (8) | −0.015 (8) | −0.001 (7) | −0.011 (8) |
N7 | 0.095 (9) | 0.068 (8) | 0.071 (8) | −0.017 (7) | 0.002 (7) | −0.015 (6) |
N8 | 0.073 (8) | 0.067 (7) | 0.060 (8) | 0.005 (6) | −0.009 (6) | −0.015 (6) |
N9 | 0.082 (9) | 0.065 (8) | 0.080 (9) | −0.010 (7) | −0.008 (7) | −0.027 (6) |
N10 | 0.104 (9) | 0.060 (7) | 0.066 (8) | −0.021 (7) | 0.002 (7) | −0.009 (6) |
C1 | 0.033 (9) | 0.088 (12) | 0.042 (9) | −0.017 (9) | 0.007 (7) | −0.024 (9) |
C2 | 0.068 (11) | 0.062 (10) | 0.130 (14) | −0.013 (9) | −0.027 (10) | −0.037 (10) |
C3 | 0.087 (13) | 0.122 (15) | 0.084 (12) | −0.002 (11) | 0.035 (10) | 0.007 (11) |
C4 | 0.066 (13) | 0.21 (2) | 0.105 (15) | −0.041 (14) | 0.016 (12) | −0.070 (14) |
C5 | 0.052 (11) | 0.154 (16) | 0.074 (12) | −0.033 (10) | 0.013 (10) | −0.050 (12) |
C6 | 0.059 (12) | 0.099 (12) | 0.064 (12) | −0.022 (10) | 0.009 (10) | −0.028 (10) |
C7 | 0.072 (12) | 0.162 (17) | 0.057 (11) | −0.028 (12) | 0.034 (10) | −0.039 (10) |
C8 | 0.058 (13) | 0.25 (3) | 0.131 (19) | −0.011 (14) | −0.021 (13) | −0.090 (18) |
C9 | 0.052 (11) | 0.072 (11) | 0.084 (12) | −0.018 (9) | 0.000 (9) | −0.027 (9) |
C10 | 0.068 (12) | 0.109 (13) | 0.082 (12) | −0.031 (10) | −0.001 (10) | −0.042 (10) |
C11 | 0.037 (10) | 0.135 (16) | 0.089 (13) | −0.026 (11) | 0.018 (9) | −0.027 (12) |
C12 | 0.101 (15) | 0.088 (13) | 0.092 (14) | −0.014 (13) | −0.029 (13) | −0.051 (11) |
C13 | 0.068 (12) | 0.076 (11) | 0.091 (13) | −0.024 (9) | −0.012 (10) | −0.027 (10) |
C14 | 0.064 (12) | 0.22 (2) | 0.166 (17) | −0.010 (12) | 0.028 (11) | −0.148 (16) |
C15 | 0.043 (9) | 0.076 (11) | 0.043 (10) | −0.010 (9) | 0.001 (7) | −0.024 (9) |
C16 | 0.060 (10) | 0.084 (10) | 0.047 (9) | −0.011 (8) | −0.014 (8) | −0.027 (8) |
C17 | 0.059 (10) | 0.077 (10) | 0.061 (10) | −0.030 (8) | −0.022 (8) | −0.020 (8) |
C18 | 0.081 (12) | 0.051 (10) | 0.057 (11) | −0.002 (9) | −0.004 (8) | −0.017 (8) |
C19 | 0.075 (11) | 0.050 (9) | 0.054 (10) | −0.007 (8) | 0.002 (8) | −0.031 (9) |
C20 | 0.028 (8) | 0.062 (10) | 0.039 (9) | −0.013 (7) | 0.004 (6) | −0.023 (8) |
C21 | 0.087 (12) | 0.055 (10) | 0.077 (12) | −0.019 (9) | −0.008 (9) | −0.018 (9) |
C22 | 0.088 (12) | 0.054 (10) | 0.068 (12) | −0.027 (9) | −0.023 (9) | −0.007 (9) |
C23 | 0.035 (8) | 0.043 (8) | 0.059 (10) | −0.008 (7) | 0.000 (7) | −0.007 (8) |
C24 | 0.084 (12) | 0.058 (11) | 0.051 (10) | −0.027 (9) | −0.007 (8) | −0.013 (8) |
C25 | 0.084 (13) | 0.046 (10) | 0.092 (14) | −0.024 (9) | 0.013 (10) | −0.025 (10) |
C26 | 0.059 (11) | 0.067 (12) | 0.094 (14) | 0.011 (9) | −0.020 (9) | −0.025 (10) |
C27 | 0.068 (11) | 0.055 (10) | 0.064 (11) | −0.020 (9) | −0.005 (8) | −0.023 (9) |
C28 | 0.069 (11) | 0.124 (14) | 0.083 (12) | −0.038 (10) | −0.012 (9) | −0.040 (10) |
Pt1—O2 | 2.041 (8) | C1—C2 | 1.594 (16) |
Pt1—N1 | 2.007 (11) | C2—C3 | 1.436 (16) |
Pt1—N9 | 2.038 (10) | C4—C5 | 1.370 (18) |
Pt1—N10 | 2.021 (9) | C5—C6 | 1.366 (18) |
Pt2—O1 | 1.997 (9) | C6—C7 | 1.378 (18) |
Pt2—N4 | 1.985 (9) | C6—C9 | 1.479 (18) |
Pt2—N7 | 2.009 (10) | C7—C8 | 1.36 (2) |
Pt2—N8 | 2.057 (8) | C9—C13 | 1.357 (18) |
Pt1—Pt2 | 3.0304 (7) | C9—C10 | 1.379 (17) |
Pt1—Pt2i | 8.4585 (8) | C10—C11 | 1.407 (17) |
Cl1—O4 | 1.338 (11) | C12—C13 | 1.367 (18) |
Cl1—O5 | 1.373 (15) | C15—C16 | 1.507 (16) |
Cl1—O3 | 1.399 (11) | C16—C17 | 1.475 (14) |
Cl1—O6 | 1.415 (12) | C18—C19 | 1.376 (17) |
Cl2—O10B | 1.341 (16) | C19—C20 | 1.393 (15) |
Cl2—O9A | 1.36 (2) | C20—C21 | 1.350 (16) |
Cl2—O7A | 1.37 (2) | C20—C23 | 1.510 (16) |
Cl2—O8B | 1.382 (16) | C21—C22 | 1.381 (17) |
Cl2—O10A | 1.42 (2) | C23—C24 | 1.364 (16) |
Cl2—O7B | 1.440 (17) | C23—C27 | 1.371 (15) |
Cl2—O9B | 1.490 (17) | C24—C25 | 1.356 (18) |
Cl2—O8A | 1.56 (2) | C26—C27 | 1.322 (17) |
Cl3—O11B | 1.36 (2) | N1—H1 | 0.8600 |
Cl3—O11A | 1.368 (13) | N4—H4A | 0.8600 |
Cl3—O12A | 1.399 (13) | N7—H7A | 0.8900 |
Cl3—O14A | 1.418 (12) | N7—H7B | 0.8900 |
Cl3—O14B | 1.43 (2) | N7—H7C | 0.8900 |
Cl3—O13A | 1.440 (13) | N8—H8A | 0.8900 |
Cl3—O13B | 1.44 (2) | N8—H8B | 0.8900 |
Cl3—O12B | 1.46 (2) | N8—H8C | 0.8900 |
Cl4—O15A | 1.393 (12) | N9—H9A | 0.8900 |
Cl4—O18A | 1.396 (11) | N9—H9B | 0.8900 |
Cl4—O17B | 1.40 (2) | N9—H9C | 0.8900 |
Cl4—O17A | 1.423 (12) | N10—H10A | 0.8900 |
Cl4—O16B | 1.44 (2) | N10—H10B | 0.8900 |
Cl4—O16A | 1.452 (11) | N10—H10C | 0.8900 |
Cl4—O15B | 1.46 (2) | C2—H2A | 0.9700 |
Cl4—O18B | 1.47 (2) | C2—H2B | 0.9700 |
Cl5—O22B | 1.287 (19) | C3—H3A | 0.9700 |
Cl5—O21A | 1.380 (14) | C3—H3B | 0.9700 |
Cl5—O19A | 1.387 (13) | C4—H4 | 0.9300 |
Cl5—O19B | 1.424 (19) | C5—H5 | 0.9300 |
Cl5—O20A | 1.428 (13) | C7—H7 | 0.9300 |
Cl5—O20B | 1.486 (19) | C8—H8 | 0.9300 |
Cl5—O21B | 1.52 (2) | C10—H10 | 0.9300 |
Cl5—O22A | 1.536 (14) | C11—H11 | 0.9300 |
Cl6—O24 | 1.391 (13) | C12—H12 | 0.9300 |
Cl6—O23 | 1.405 (11) | C13—H13 | 0.9300 |
Cl6—O25 | 1.422 (9) | C14—H14A | 0.9600 |
Cl6—O26 | 1.432 (11) | C14—H14B | 0.9600 |
O1—C15 | 1.291 (14) | C14—H14C | 0.9600 |
O2—C1 | 1.274 (14) | C16—H16A | 0.9700 |
N1—C15 | 1.276 (15) | C16—H16B | 0.9700 |
N2—C4 | 1.339 (18) | C17—H17A | 0.9700 |
N2—C8 | 1.344 (19) | C17—H17B | 0.9700 |
N2—C3 | 1.585 (17) | C18—H18 | 0.9300 |
N3—C12 | 1.296 (18) | C19—H19 | 0.9300 |
N3—C11 | 1.297 (18) | C21—H21 | 0.9300 |
N3—C14 | 1.490 (17) | C22—H22 | 0.9300 |
N4—C1 | 1.244 (14) | C24—H24 | 0.9300 |
N5—C18 | 1.329 (15) | C25—H25 | 0.9300 |
N5—C22 | 1.355 (14) | C26—H26 | 0.9300 |
N5—C17 | 1.511 (14) | C27—H27 | 0.9300 |
N6—C25 | 1.327 (16) | C28—H28A | 0.9600 |
N6—C26 | 1.342 (16) | C28—H28B | 0.9600 |
N6—C28 | 1.486 (15) | C28—H28C | 0.9600 |
O8B···O28 | 3.17 (3) | O27···O3ii | 3.10 (6) |
O22A···O27 | 2.74 (4) | O28···O7Biii | 3.07 (3) |
O22B···O27 | 3.17 (5) | O28···O7Aiii | 3.19 (5) |
N1—Pt1—N10 | 88.3 (4) | N3—C12—C13 | 123.0 (16) |
N10—Pt1—N9 | 90.2 (4) | C9—C13—C12 | 120.0 (15) |
N1—Pt1—O2 | 92.5 (4) | N1—C15—O1 | 123.8 (13) |
N9—Pt1—O2 | 88.8 (4) | N1—C15—C16 | 119.1 (13) |
N1—Pt1—N9 | 177.4 (4) | O1—C15—C16 | 117.0 (13) |
N10—Pt1—O2 | 173.9 (3) | C17—C16—C15 | 109.4 (11) |
N1—Pt1—Pt2 | 78.2 (3) | C16—C17—N5 | 110.4 (10) |
N10—Pt1—Pt2 | 107.2 (3) | N5—C18—C19 | 120.4 (13) |
N9—Pt1—Pt2 | 104.3 (3) | C18—C19—C20 | 119.5 (13) |
O2—Pt1—Pt2 | 78.9 (2) | C21—C20—C19 | 118.5 (13) |
N4—Pt2—O1 | 92.1 (4) | C21—C20—C23 | 123.2 (14) |
N4—Pt2—N7 | 87.6 (4) | C19—C20—C23 | 118.3 (13) |
O1—Pt2—N8 | 87.5 (4) | C20—C21—C22 | 121.2 (14) |
N7—Pt2—N8 | 92.6 (4) | N5—C22—C21 | 118.8 (13) |
O1—Pt2—N7 | 175.9 (4) | C24—C23—C27 | 117.4 (14) |
N4—Pt2—N8 | 176.7 (4) | C24—C23—C20 | 123.2 (13) |
N4—Pt2—Pt1 | 79.0 (3) | C27—C23—C20 | 119.2 (13) |
O1—Pt2—Pt1 | 79.7 (3) | C25—C24—C23 | 120.4 (14) |
N7—Pt2—Pt1 | 104.2 (3) | N6—C25—C24 | 122.2 (14) |
N8—Pt2—Pt1 | 104.1 (3) | C27—C26—N6 | 124.7 (14) |
O4—Cl1—O5 | 110.5 (10) | C26—C27—C23 | 119.1 (14) |
O4—Cl1—O3 | 110.8 (9) | C15—N1—H1 | 115.0 |
O5—Cl1—O3 | 113.5 (10) | Pt1—N1—H1 | 115.0 |
O4—Cl1—O6 | 111.2 (10) | C1—N4—H4A | 115.8 |
O5—Cl1—O6 | 104.0 (9) | Pt2—N4—H4A | 115.8 |
O3—Cl1—O6 | 106.6 (9) | Pt2—N7—H7A | 109.5 |
O9A—Cl2—O7A | 117.4 (16) | Pt2—N7—H7B | 109.5 |
O10B—Cl2—O8B | 117.7 (11) | H7A—N7—H7B | 109.5 |
O9A—Cl2—O10A | 113.7 (16) | Pt2—N7—H7C | 109.5 |
O7A—Cl2—O10A | 113.0 (15) | H7A—N7—H7C | 109.5 |
O10B—Cl2—O7B | 112.1 (11) | H7B—N7—H7C | 109.5 |
O8B—Cl2—O7B | 109.1 (10) | Pt2—N8—H8A | 109.5 |
O10B—Cl2—O9B | 107.5 (10) | Pt2—N8—H8B | 109.5 |
O8B—Cl2—O9B | 106.1 (10) | H8A—N8—H8B | 109.5 |
O7B—Cl2—O9B | 103.1 (10) | Pt2—N8—H8C | 109.5 |
O9A—Cl2—O8A | 104.5 (14) | H8A—N8—H8C | 109.5 |
O7A—Cl2—O8A | 104.6 (15) | H8B—N8—H8C | 109.5 |
O10A—Cl2—O8A | 101.2 (13) | Pt1—N9—H9A | 109.5 |
O11A—Cl3—O12A | 115.4 (8) | Pt1—N9—H9B | 109.5 |
O11A—Cl3—O14A | 107.9 (8) | H9A—N9—H9B | 109.5 |
O12A—Cl3—O14A | 107.7 (8) | Pt1—N9—H9C | 109.5 |
O11B—Cl3—O14B | 114.4 (13) | H9A—N9—H9C | 109.5 |
O11A—Cl3—O13A | 109.9 (8) | H9B—N9—H9C | 109.5 |
O12A—Cl3—O13A | 108.5 (8) | Pt1—N10—H10A | 109.5 |
O14A—Cl3—O13A | 107.1 (8) | Pt1—N10—H10B | 109.5 |
O11B—Cl3—O13B | 111.6 (13) | H10A—N10—H10B | 109.5 |
O14B—Cl3—O13B | 107.3 (13) | Pt1—N10—H10C | 109.5 |
O11B—Cl3—O12B | 110.8 (13) | H10A—N10—H10C | 109.5 |
O14B—Cl3—O12B | 106.2 (12) | H10B—N10—H10C | 109.5 |
O13B—Cl3—O12B | 106.1 (12) | C3—C2—H2A | 110.5 |
O15A—Cl4—O18A | 111.2 (7) | C1—C2—H2A | 110.5 |
O15A—Cl4—O17A | 109.2 (7) | C3—C2—H2B | 110.5 |
O18A—Cl4—O17A | 113.0 (8) | C1—C2—H2B | 110.5 |
O17B—Cl4—O16B | 112.2 (12) | H2A—C2—H2B | 108.7 |
O15A—Cl4—O16A | 108.9 (8) | C2—C3—H3A | 110.4 |
O18A—Cl4—O16A | 108.4 (7) | N2—C3—H3A | 110.4 |
O17A—Cl4—O16A | 105.9 (7) | C2—C3—H3B | 110.4 |
O17B—Cl4—O15B | 111.6 (12) | N2—C3—H3B | 110.4 |
O16B—Cl4—O15B | 108.8 (12) | H3A—C3—H3B | 108.6 |
O17B—Cl4—O18B | 110.2 (12) | N2—C4—H4 | 120.9 |
O16B—Cl4—O18B | 107.4 (11) | C5—C4—H4 | 120.9 |
O15B—Cl4—O18B | 106.5 (11) | C6—C5—H5 | 119.3 |
O21A—Cl5—O19A | 117.7 (9) | C4—C5—H5 | 119.3 |
O22B—Cl5—O19B | 119.0 (13) | C8—C7—H7 | 121.1 |
O21A—Cl5—O20A | 112.1 (8) | C6—C7—H7 | 121.1 |
O19A—Cl5—O20A | 113.2 (9) | N2—C8—H8 | 119.1 |
O22B—Cl5—O20B | 113.7 (11) | C7—C8—H8 | 119.1 |
O19B—Cl5—O20B | 106.8 (11) | C9—C10—H10 | 121.1 |
O22B—Cl5—O21B | 112.8 (13) | C11—C10—H10 | 121.1 |
O19B—Cl5—O21B | 102.9 (11) | N3—C11—H11 | 118.7 |
O20B—Cl5—O21B | 99.4 (11) | C10—C11—H11 | 118.7 |
O21A—Cl5—O22A | 105.1 (8) | N3—C12—H12 | 118.5 |
O19A—Cl5—O22A | 103.9 (8) | C13—C12—H12 | 118.5 |
O20A—Cl5—O22A | 102.9 (8) | C9—C13—H13 | 120.0 |
O24—Cl6—O23 | 109.9 (8) | C12—C13—H13 | 120.0 |
O24—Cl6—O25 | 112.6 (10) | N3—C14—H14A | 109.5 |
O23—Cl6—O25 | 108.4 (8) | N3—C14—H14B | 109.5 |
O24—Cl6—O26 | 109.8 (9) | H14A—C14—H14B | 109.5 |
O23—Cl6—O26 | 107.5 (8) | N3—C14—H14C | 109.5 |
O25—Cl6—O26 | 108.6 (7) | H14A—C14—H14C | 109.5 |
C15—O1—Pt2 | 128.1 (9) | H14B—C14—H14C | 109.5 |
C1—O2—Pt1 | 125.4 (7) | C17—C16—H16A | 109.8 |
C15—N1—Pt1 | 129.9 (9) | C15—C16—H16A | 109.8 |
C4—N2—C8 | 121.3 (16) | C17—C16—H16B | 109.8 |
C4—N2—C3 | 120.1 (17) | C15—C16—H16B | 109.8 |
C8—N2—C3 | 118.2 (18) | H16A—C16—H16B | 108.2 |
C12—N3—C11 | 118.9 (16) | C16—C17—H17A | 109.6 |
C12—N3—C14 | 123.5 (16) | N5—C17—H17A | 109.6 |
C11—N3—C14 | 117.6 (16) | C16—C17—H17B | 109.6 |
C1—N4—Pt2 | 128.4 (9) | N5—C17—H17B | 109.6 |
C18—N5—C22 | 121.4 (13) | H17A—C17—H17B | 108.1 |
C18—N5—C17 | 119.9 (12) | N5—C18—H18 | 119.8 |
C22—N5—C17 | 118.6 (12) | C19—C18—H18 | 119.8 |
C25—N6—C26 | 116.2 (14) | C18—C19—H19 | 120.3 |
C25—N6—C28 | 119.7 (14) | C20—C19—H19 | 120.3 |
C26—N6—C28 | 124.0 (14) | C20—C21—H21 | 119.4 |
N4—C1—O2 | 127.9 (12) | C22—C21—H21 | 119.4 |
N4—C1—C2 | 115.1 (13) | N5—C22—H22 | 120.6 |
O2—C1—C2 | 117.0 (12) | C21—C22—H22 | 120.6 |
C3—C2—C1 | 106.3 (12) | C25—C24—H24 | 119.8 |
C2—C3—N2 | 106.4 (12) | C23—C24—H24 | 119.8 |
N2—C4—C5 | 118.1 (17) | N6—C25—H25 | 118.9 |
C6—C5—C4 | 121.4 (16) | C24—C25—H25 | 118.9 |
C5—C6—C7 | 119.4 (14) | C27—C26—H26 | 117.7 |
C5—C6—C9 | 121.5 (16) | N6—C26—H26 | 117.7 |
C7—C6—C9 | 119.1 (16) | C26—C27—H27 | 120.4 |
C8—C7—C6 | 117.9 (17) | C23—C27—H27 | 120.4 |
N2—C8—C7 | 121.8 (17) | N6—C28—H28A | 109.5 |
C13—C9—C10 | 117.7 (14) | N6—C28—H28B | 109.5 |
C13—C9—C6 | 122.7 (16) | H28A—C28—H28B | 109.5 |
C10—C9—C6 | 119.4 (16) | N6—C28—H28C | 109.5 |
C9—C10—C11 | 117.8 (15) | H28A—C28—H28C | 109.5 |
N3—C11—C10 | 122.6 (16) | H28B—C28—H28C | 109.5 |
O2—Pt1—Pt2—N4 | −3.8 (4) | C6—C9—C13—C12 | −176.8 (14) |
N1—Pt1—Pt2—O1 | −3.0 (4) | N3—C12—C13—C9 | 0 (3) |
N9—Pt1—Pt2—N7 | −5.0 (4) | N1—C15—C16—C17 | −100.1 (14) |
N10—Pt1—Pt2—N8 | −3.3 (4) | O1—C15—C16—C17 | 79.3 (14) |
N4—C1—C2—C3 | 179.8 (13) | C15—C16—C17—N5 | −174.6 (11) |
O2—C1—C2—C3 | 0.7 (18) | C18—N5—C17—C16 | 91.0 (13) |
C1—C2—C3—N2 | 171.0 (12) | C22—N5—C17—C16 | −86.7 (14) |
C4—N2—C3—C2 | 97 (2) | C22—N5—C18—C19 | −1.4 (19) |
C8—N2—C3—C2 | −90 (2) | C17—N5—C18—C19 | −179.0 (11) |
C8—N2—C4—C5 | −4 (3) | N5—C18—C19—C20 | 0.5 (19) |
C3—N2—C4—C5 | 168.9 (14) | C18—C19—C20—C21 | −1.2 (18) |
N2—C4—C5—C6 | 1 (3) | C18—C19—C20—C23 | 179.5 (11) |
C4—C5—C6—C7 | 2 (3) | C19—C20—C21—C22 | 3 (2) |
C4—C5—C6—C9 | −176.2 (15) | C23—C20—C21—C22 | −178.0 (12) |
C5—C6—C7—C8 | −3 (3) | C18—N5—C22—C21 | 2.9 (19) |
C9—C6—C7—C8 | 175.1 (15) | C17—N5—C22—C21 | −179.5 (12) |
C4—N2—C8—C7 | 3 (3) | C20—C21—C22—N5 | −4 (2) |
C3—N2—C8—C7 | −170.1 (16) | C21—C20—C23—C24 | −160.5 (13) |
C6—C7—C8—N2 | 1 (3) | C19—C20—C23—C24 | 18.8 (18) |
C5—C6—C9—C13 | 145.3 (16) | C21—C20—C23—C27 | 14.6 (18) |
C7—C6—C9—C13 | −33 (2) | C19—C20—C23—C27 | −166.2 (11) |
C5—C6—C9—C10 | −30 (2) | C27—C23—C24—C25 | 2 (2) |
C7—C6—C9—C10 | 151.7 (15) | C20—C23—C24—C25 | 177.2 (12) |
C13—C9—C10—C11 | 3 (2) | C26—N6—C25—C24 | −2 (2) |
C6—C9—C10—C11 | 178.2 (13) | C28—N6—C25—C24 | −177.6 (13) |
C12—N3—C11—C10 | 2 (3) | C23—C24—C25—N6 | 0 (2) |
C14—N3—C11—C10 | −177.5 (14) | C25—N6—C26—C27 | 2 (2) |
C9—C10—C11—N3 | −3 (2) | C28—N6—C26—C27 | 177.9 (14) |
C11—N3—C12—C13 | −1 (3) | N6—C26—C27—C23 | −1 (2) |
C14—N3—C12—C13 | 179.0 (15) | C24—C23—C27—C26 | −2 (2) |
C10—C9—C13—C12 | −2 (2) | C20—C23—C27—C26 | −176.9 (13) |
Symmetry codes: (i) x, y−1, z; (ii) −x+1, −y, −z+1; (iii) −x+1, −y+1, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N7—H7C···O13Biv | 0.89 | 2.64 | 2.94 (3) | 101 |
N8—H8C···O26v | 0.89 | 2.28 | 3.159 (15) | 170 |
N8—H8A···O21Avi | 0.89 | 2.06 | 2.92 (2) | 161 |
N8—H8B···O13Aiv | 0.89 | 2.48 | 3.003 (18) | 118 |
N8—H8B···O16Biv | 0.89 | 2.20 | 3.01 (2) | 150 |
N8—H8B···O18Aiv | 0.89 | 2.34 | 3.155 (15) | 152 |
N9—H9A···O22Aii | 0.89 | 2.29 | 3.155 (18) | 164 |
N9—H9C···O13Biv | 0.89 | 2.42 | 3.22 (3) | 150 |
N9—H9C···O14Aiv | 0.89 | 2.49 | 3.148 (18) | 132 |
N10—H10A···O18Bii | 0.89 | 2.49 | 3.00 (3) | 117 |
N10—H10A···O20Aii | 0.89 | 2.31 | 2.857 (18) | 120 |
N10—H10A···O20Bii | 0.89 | 2.30 | 3.04 (3) | 141 |
N10—H10C···O18Aiv | 0.89 | 2.36 | 3.155 (15) | 149 |
N10—H10C···O18Biv | 0.89 | 2.28 | 3.00 (3) | 137 |
N4—H4A···O9A | 0.86 | 2.20 | 2.96 (3) | 147 |
N7—H7B···O10B | 0.89 | 2.22 | 3.09 (2) | 165 |
N7—H7C···O25v | 0.89 | 2.59 | 3.151 (14) | 122 |
N7—H7C···O26v | 0.89 | 2.15 | 3.042 (14) | 177 |
Symmetry codes: (ii) −x+1, −y, −z+1; (iv) x−1, y, z; (v) −x, −y+1, −z+1; (vi) −x+1, −y+1, −z+1. |
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