Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015770/dn6085sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015770/dn6085Isup2.hkl |
CCDC reference: 221645
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 ORTEP (Johnson, 1976).
[Pt(C10H8N2)(C5H6N2)2][Pt(C2O4)2]·2H2O | Z = 2 |
Mr = 946.67 | F(000) = 892 |
Triclinic, P1 | ? # Insert any comments here. |
Hall symbol: -P 1 | Dx = 2.272 Mg m−3 |
a = 7.4507 (8) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.3998 (13) Å | Cell parameters from 3079 reflections |
c = 15.5348 (17) Å | θ = 2.7–26.4° |
α = 93.227 (2)° | µ = 10.16 mm−1 |
β = 98.602 (2)° | T = 296 K |
γ = 101.703 (2)° | Prism, pale yellow |
V = 1384.0 (3) Å3 | 0.5 × 0.07 × 0.05 mm |
Bruker SMART APEX CCD-detector diffractometer | 5485 independent reflections |
Radiation source: fine-focus sealed tube | 3605 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.039 |
Detector resolution: 8.366 pixels mm-1 | θmax = 26.4°, θmin = 2.7° |
ω scans | h = −9→9 |
Absorption correction: gaussian (XPREP in SAINT; Bruker, 2001) | k = −10→15 |
Tmin = 0.153, Tmax = 0.602 | l = −19→17 |
7744 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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.072 | H-atom parameters constrained |
S = 0.85 | w = 1/[σ2(Fo2) + (0.0191P)2] where P = (Fo2 + 2Fc2)/3 |
5485 reflections | (Δ/σ)max = 0.001 |
379 parameters | Δρmax = 1.61 e Å−3 |
0 restraints | Δρmin = −0.74 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) - 6.9012 (0.0063) x + 6.7430 (0.0235) y + 3.1785 (0.0403) z = 4.9611 (0.0221) * -0.0016 (0.0032) O1 * 0.0017 (0.0033) O2 * 0.0016 (0.0032) O5 * -0.0017 (0.0033) O6 - 3.4944 (0.0056) Pt1 - 0.0123 (0.0031) Pt2 Rms deviation of fitted atoms = 0.0017 - 6.6179 (0.0100) x + 7.2611 (0.0281) y + 4.5410 (0.0385) z = 2.3586 (0.0277) Angle to previous plane (with approximate e.s.d.) = 6.75 (0.27) * 0.0629 (0.0039) N1 * -0.0627 (0.0039) N2 * -0.0579 (0.0036) N3 * 0.0577 (0.0036) N5 0.0310 (0.0037) Pt1 3.3790 (0.0054) Pt2 Rms deviation of fitted atoms = 0.0604 - 6.8052 (0.0032) x + 6.9320 (0.0147) y + 3.7640 (0.0342) z = 1.8601 (0.0114) Angle to previous plane (with approximate e.s.d.) = 4.05 (0.24) * -0.0240 (0.0062) N1 * 0.0035 (0.0063) N2 * -0.0122 (0.0072) C1 * -0.0021 (0.0077) C2 * 0.0237 (0.0082) C3 * 0.0273 (0.0085) C4 * -0.0137 (0.0080) C5 * -0.0055 (0.0078) C6 * -0.0143 (0.0085) C7 * -0.0309 (0.0085) C8 * 0.0143 (0.0082) C9 * 0.0339 (0.0073) C10 Rms deviation of fitted atoms = 0.0200 - 6.8250 (0.0104) x + 6.7912 (0.0339) y + 4.0062 (0.0523) z = 1.7482 (0.0404) Angle to previous plane (with approximate e.s.d.) = 1.09 (0.26) * 0.0007 (0.0057) N1 * 0.0071 (0.0063) C1 * -0.0071 (0.0065) C2 * -0.0004 (0.0071) C3 * 0.0080 (0.0071) C4 * -0.0083 (0.0060) C5 Rms deviation of fitted atoms = 0.0063 - 6.7843 (0.0110) x + 7.0649 (0.0373) y + 3.5249 (0.0516) z = 1.9447 (0.0290) Angle to previous plane (with approximate e.s.d.) = 2.15 (0.36) * -0.0129 (0.0057) N2 * 0.0031 (0.0059) C6 * 0.0108 (0.0069) C7 * -0.0152 (0.0075) C8 * 0.0053 (0.0070) C9 * 0.0090 (0.0064) C10 Rms deviation of fitted atoms = 0.0103 1.7854 (0.0193) x + 10.8203 (0.0183) y - 5.5182 (0.0531) z = 7.8308 (0.0331) Angle to previous plane (with approximate e.s.d.) = 83.04 (0.23) * -0.0083 (0.0064) N3 * 0.0092 (0.0056) N4 * -0.0154 (0.0079) C11 * 0.0162 (0.0075) C12 * -0.0199 (0.0079) C13 * 0.0129 (0.0084) C14 * 0.0053 (0.0070) C15 Rms deviation of fitted atoms = 0.0133 - 6.6179 (0.0100) x + 7.2611 (0.0281) y + 4.5410 (0.0385) z = 2.3586 (0.0277) Angle to previous plane (with approximate e.s.d.) = 82.59 (1/5) * 0.0629 (0.0039) N1 * -0.0627 (0.0039) N2 * -0.0579 (0.0036) N3 * 0.0577 (0.0036) N5 Rms deviation of fitted atoms = 0.0604 2.2899 (0.0193) x + 3.8977 (0.0417) y + 12.0728 (0.0283) z = 7.3347 (0.0122) Angle to previous plane (with approximate e.s.d.) = 86.58 (0.21) * 0.0356 (0.0062) N5 * -0.0176 (0.0061) N6 * -0.0036 (0.0083) C16 * 0.0055 (0.0078) C17 * 0.0118 (0.0077) C18 * -0.0147 (0.0076) C19 * -0.0169 (0.0066) C20 Rms deviation of fitted atoms = 0.0180 1.7543 (0.0295) x + 10.8421 (0.0246) y - 5.5174 (0.0532) z = 7.8193 (0.0333) Angle to previous plane (with approximate e.s.d.) = 76.97 (0.28) * -0.0036 (0.0061) N3 * -0.0079 (0.0063) C11 * 0.0206 (0.0069) C12 * -0.0213 (0.0079) C13 * 0.0085 (0.0079) C14 * 0.0038 (0.0071) C15 Rms deviation of fitted atoms = 0.0132 - 6.6179 (0.0100) x + 7.2611 (0.0281) y + 4.5410 (0.0385) z = 2.3586 (0.0277) Angle to previous plane (with approximate e.s.d.) = 82.36 (1/4) * 0.0629 (0.0039) N1 * -0.0627 (0.0039) N2 * -0.0579 (0.0036) N3 * 0.0577 (0.0036) N5 Rms deviation of fitted atoms = 0.0604 2.2308 (0.0297) x + 3.9132 (0.0427) y + 12.1364 (0.0349) z = 7.3430 (0.0128) Angle to previous plane (with approximate e.s.d.) = 86.15 (0.26) * 0.0265 (0.0059) N5 * -0.0181 (0.0062) C16 * -0.0029 (0.0072) C17 * 0.0147 (0.0075) C18 * -0.0060 (0.0070) C19 * -0.0143 (0.0066) C20 Rms deviation of fitted atoms = 0.0158 - 6.9012 (0.0063) x + 6.7430 (0.0235) y + 3.1785 (0.0403) z = 4.9611 (0.0221) Angle to previous plane (with approximate e.s.d.) = 87.10 (0.27) * -0.0016 (0.0032) O1 * 0.0017 (0.0033) O2 * 0.0016 (0.0032) O5 * -0.0017 (0.0033) O6 - 3.4944 (0.0056) Pt1 - 0.0123 (0.0031) Pt2 Rms deviation of fitted atoms = 0.0017 - 6.8052 (0.0032) x + 6.9320 (0.0147) y + 3.7640 (0.0342) z = 1.8601 (0.0114) Angle to previous plane (with approximate e.s.d.) = 2.72 (0.18) * -0.0240 (0.0062) N1 * 0.0035 (0.0063) N2 * -0.0122 (0.0072) C1 * -0.0021 (0.0077) C2 * 0.0237 (0.0082) C3 * 0.0273 (0.0085) C4 * -0.0137 (0.0080) C5 * -0.0055 (0.0078) C6 * -0.0143 (0.0085) C7 * -0.0309 (0.0085) C8 * 0.0143 (0.0082) C9 * 0.0339 (0.0073) C10 Rms deviation of fitted atoms = 0.0200 - 6.8602 (0.0025) x + 6.8291 (0.0114) y + 3.4425 (0.0252) z = 5.1613 (0.0084) Angle to previous plane (with approximate e.s.d.) = 1.50 (0.12) * -0.0761 (0.0018) Pt2 * -0.0228 (0.0064) O1 * -0.0527 (0.0062) O2 * 0.0257 (0.0069) O3 * 0.0992 (0.0067) O4 * -0.0725 (0.0058) O5 * -0.1073 (0.0066) O6 * 0.0887 (0.0063) O7 * 0.0729 (0.0064) O8 * 0.0087 (0.0095) C21 * 0.0104 (0.0089) C22 * 0.0170 (0.0080) C23 * 0.0088 (0.0086) C24 Rms deviation of fitted atoms = 0.0621 2.2984 (0.0675) x + 4.1738 (0.1746) y + 11.8712 (0.1911) z = 7.3865 (0.0269) Angle to previous plane (with approximate e.s.d.) = 88.25 (0.58) * 0.0000 (0.0001) C17 * 0.0000 (0.0001) C18 * 0.0000 (0.0000) C19 3.5704 (0.0172) C17_$22 3.5704 (0.0171) C18_$22 3.5704 (0.0171) C19_$22 Rms deviation of fitted atoms = 0.0000 - 6.8775 (0.0029) x + 6.7244 (0.0147) y + 3.6098 (0.0374) z = 5.0859 (0.0109) Angle to previous plane (with approximate e.s.d.) = 88.47 (0.59) * 0.0755 (0.0063) O8 * 0.0154 (0.0084) C24 * 0.0439 (0.0069) C23 * -0.0428 (0.0057) O5 * -0.1115 (0.0067) O6 * -0.0680 (0.0062) O2 * -0.0024 (0.0088) C22 * 0.0742 (0.0065) O4 * 0.0157 (0.0070) C21 - 3.3553 (0.0101) C9 - 3.4102 (0.0110) C8 - 3.3601 (0.0097) C10 - 3.4274 (0.0105) C7 - 3.4425 (0.0084) C6 - 3.4867 (0.0087) C5 - 3.5159 (0.0073) N1 - 3.5377 (0.0096) C1 - 3.5443 (0.0099) C2 - 3.4240 (0.0074) N2 Rms deviation of fitted atoms = 0.0601 - 6.7893 (0.0042) x + 7.0295 (0.0213) y + 3.6006 (0.0433) z = 1.9217 (0.0151) Angle to previous plane (with approximate e.s.d.) = 1.73 (0.16) * 0.0086 (0.0081) C9 * -0.0191 (0.0082) C8 * 0.0177 (0.0068) C10 * 0.0048 (0.0078) C7 * 0.0026 (0.0078) C6 * 0.0005 (0.0079) C5 * -0.0227 (0.0062) N1 * -0.0066 (0.0071) C1 * 0.0201 (0.0065) C2 * -0.0060 (0.0063) N2 3.4453 (0.0089) O8 3.4083 (0.0100) C24 3.4198 (0.0101) C23 3.3608 (0.0086) O5 3.3203 (0.0079) O6 3.4479 (0.0079) O2 3.5411 (0.0106) C22 3.6539 (0.0101) O4 3.5442 (0.0116) C21 Rms deviation of fitted atoms = 0.0134 - 6.5805 (0.0232) x + 7.6209 (0.0580) y + 3.7200 (0.0546) z = 5.7772 (0.0490) Angle to previous plane (with approximate e.s.d.) = 3.64 (1/2) * 0.0048 (0.0056) C24 * -0.0048 (0.0056) C23 * 0.0029 (0.0033) O5 * -0.0029 (0.0034) O6 3.5960 (0.0149) C3_$18 3.5105 (0.0112) C4_$18 3.3936 (0.0100) C5_$18 3.3960 (0.0075) N1_$18 3.4956 (0.0132) C1_$18 Rms deviation of fitted atoms = 0.0039 - 6.8254 (0.0117) x + 6.7893 (0.0442) y + 4.0082 (0.0603) z = 1.7464 (0.0470) Angle to previous plane (with approximate e.s.d.) = 4.73 (0.56) * 0.0009 (0.0054) N1 * 0.0071 (0.0063) C1 * -0.0074 (0.0048) C2 * 0.0077 (0.0046) C4 * -0.0083 (0.0060) C5 - 3.3984 (0.0115) C24_$14 - 3.5107 (0.0094) O6_$14 - 3.3381 (0.0115) C23_$14 - 3.3889 (0.0092) O5_$14 Rms deviation of fitted atoms = 0.0068 1.7626 (0.0340) x + 10.8359 (0.0368) y - 5.5199 (0.1153) z = 7.8203 (0.0765) Angle to previous plane (with approximate e.s.d.) = 84.63 (1/3) * -0.0094 (0.0032) C11 * 0.0198 (0.0067) C12 * -0.0206 (0.0070) C13 * 0.0102 (0.0035) C14 4.0456 (0.0132) C11_$50 4.0165 (0.0129) C12_$50 4.0568 (0.0151) C13_$50 4.0261 (0.0121) C14_$50 Rms deviation of fitted atoms = 0.0159 |
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 | ||
Pt1 | 0.63090 (5) | 0.73810 (3) | 0.26543 (2) | 0.04010 (11) | |
Pt2 | 0.24991 (5) | 0.90321 (3) | 0.18348 (2) | 0.04818 (13) | |
N5 | 0.5127 (11) | 0.6003 (6) | 0.3194 (4) | 0.050 (2) | |
N2 | 0.5069 (9) | 0.6893 (6) | 0.1422 (5) | 0.0448 (18) | |
N1 | 0.7333 (9) | 0.8723 (6) | 0.2072 (4) | 0.0421 (18) | |
N3 | 0.7846 (12) | 0.7904 (6) | 0.3861 (5) | 0.056 (2) | |
O2 | 0.3755 (9) | 1.0484 (5) | 0.1525 (4) | 0.0627 (19) | |
O1 | 0.3692 (9) | 0.9697 (5) | 0.3047 (4) | 0.0640 (19) | |
O5 | 0.1181 (9) | 0.7567 (5) | 0.2125 (4) | 0.0590 (18) | |
O6 | 0.1321 (10) | 0.8407 (5) | 0.0637 (4) | 0.069 (2) | |
C1 | 0.8481 (12) | 0.9648 (7) | 0.2475 (6) | 0.053 (2) | |
H1 | 0.8849 | 0.9684 | 0.3077 | 0.063* | |
C5 | 0.6772 (13) | 0.8665 (8) | 0.1191 (6) | 0.048 (2) | |
C10 | 0.3866 (12) | 0.5916 (8) | 0.1127 (7) | 0.056 (3) | |
H10 | 0.3525 | 0.5414 | 0.1527 | 0.067* | |
C20 | 0.3449 (14) | 0.5998 (8) | 0.3471 (6) | 0.062 (3) | |
H20 | 0.2862 | 0.6582 | 0.3362 | 0.074* | |
C16 | 0.5926 (15) | 0.5131 (9) | 0.3292 (6) | 0.061 (3) | |
C23 | 0.0107 (14) | 0.6953 (9) | 0.1462 (6) | 0.053 (3) | |
C19 | 0.2657 (15) | 0.5168 (10) | 0.3891 (7) | 0.083 (3) | |
H19 | 0.1540 | 0.5175 | 0.4088 | 0.099* | |
C17 | 0.5138 (17) | 0.4246 (9) | 0.3734 (7) | 0.080 (3) | |
H17 | 0.5705 | 0.3649 | 0.3821 | 0.096* | |
C18 | 0.3552 (17) | 0.4281 (9) | 0.4029 (7) | 0.072 (3) | |
H18 | 0.3027 | 0.3706 | 0.4333 | 0.086* | |
N6 | 0.7487 (12) | 0.5135 (7) | 0.2983 (6) | 0.085 (3) | |
H6A | 0.7973 | 0.5690 | 0.2725 | 0.103* | |
H6B | 0.8016 | 0.4582 | 0.3040 | 0.103* | |
C2 | 0.9134 (13) | 1.0536 (8) | 0.2047 (6) | 0.058 (3) | |
H2 | 0.9949 | 1.1160 | 0.2343 | 0.070* | |
C3 | 0.8553 (14) | 1.0478 (8) | 0.1172 (7) | 0.064 (3) | |
H3 | 0.8968 | 1.1075 | 0.0863 | 0.076* | |
C4 | 0.7356 (14) | 0.9546 (9) | 0.0732 (7) | 0.064 (3) | |
H4 | 0.6951 | 0.9518 | 0.0134 | 0.077* | |
C6 | 0.5514 (12) | 0.7637 (8) | 0.0831 (6) | 0.046 (2) | |
C9 | 0.3137 (14) | 0.5647 (9) | 0.0252 (7) | 0.069 (3) | |
H9 | 0.2322 | 0.4973 | 0.0066 | 0.082* | |
C7 | 0.4792 (14) | 0.7398 (8) | −0.0057 (6) | 0.061 (3) | |
H7 | 0.5087 | 0.7912 | −0.0455 | 0.073* | |
C8 | 0.3626 (15) | 0.6379 (9) | −0.0332 (7) | 0.071 (3) | |
H8 | 0.3174 | 0.6195 | −0.0924 | 0.086* | |
C24 | 0.0180 (14) | 0.7462 (9) | 0.0573 (7) | 0.060 (3) | |
O4 | 0.5453 (11) | 1.2105 (6) | 0.2134 (5) | 0.088 (2) | |
O3 | 0.5496 (11) | 1.1233 (6) | 0.3738 (5) | 0.093 (3) | |
O8 | −0.0748 (10) | 0.6953 (6) | −0.0079 (5) | 0.084 (2) | |
O7 | −0.0855 (10) | 0.6066 (6) | 0.1514 (4) | 0.081 (2) | |
C11 | 0.7273 (15) | 0.8331 (8) | 0.4525 (8) | 0.066 (3) | |
C12 | 0.8479 (15) | 0.8595 (8) | 0.5376 (6) | 0.065 (3) | |
H12 | 0.8105 | 0.8937 | 0.5846 | 0.078* | |
C13 | 1.0130 (16) | 0.8327 (10) | 0.5450 (8) | 0.085 (4) | |
H13 | 1.0888 | 0.8434 | 0.5994 | 0.102* | |
C14 | 1.0760 (16) | 0.7885 (9) | 0.4728 (9) | 0.091 (4) | |
H14 | 1.1949 | 0.7744 | 0.4787 | 0.109* | |
C15 | 0.9666 (14) | 0.7673 (8) | 0.3973 (7) | 0.068 (3) | |
H15 | 1.0078 | 0.7367 | 0.3499 | 0.082* | |
N4 | 0.5655 (11) | 0.8576 (6) | 0.4438 (5) | 0.071 (2) | |
H4A | 0.4945 | 0.8457 | 0.3937 | 0.086* | |
H4B | 0.5287 | 0.8858 | 0.4881 | 0.086* | |
C21 | 0.4646 (15) | 1.0688 (10) | 0.3075 (7) | 0.064 (3) | |
C22 | 0.4656 (14) | 1.1152 (9) | 0.2179 (7) | 0.063 (3) | |
O9 | 0.9141 (11) | 1.3198 (6) | 0.2902 (5) | 0.106 (3) | |
O10 | −0.2002 (13) | 0.6772 (7) | −0.1842 (5) | 0.129 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pt1 | 0.0457 (2) | 0.0400 (2) | 0.0338 (2) | 0.00815 (17) | 0.00563 (17) | 0.00305 (16) |
Pt2 | 0.0483 (3) | 0.0592 (3) | 0.0394 (2) | 0.0164 (2) | 0.00764 (19) | 0.0051 (2) |
N5 | 0.064 (6) | 0.052 (5) | 0.025 (4) | 0.003 (4) | −0.008 (4) | 0.013 (4) |
N2 | 0.039 (4) | 0.042 (5) | 0.053 (5) | 0.012 (4) | 0.005 (4) | 0.000 (4) |
N1 | 0.050 (5) | 0.044 (4) | 0.035 (4) | 0.014 (4) | 0.010 (4) | 0.003 (4) |
N3 | 0.078 (6) | 0.044 (5) | 0.046 (5) | 0.008 (4) | 0.020 (5) | 0.007 (4) |
O2 | 0.074 (5) | 0.066 (5) | 0.039 (4) | −0.003 (4) | 0.009 (4) | −0.004 (3) |
O1 | 0.077 (5) | 0.061 (5) | 0.047 (4) | 0.010 (4) | −0.007 (4) | 0.008 (4) |
O5 | 0.067 (5) | 0.072 (5) | 0.035 (4) | 0.011 (4) | 0.002 (3) | 0.007 (3) |
O6 | 0.090 (6) | 0.065 (5) | 0.040 (4) | −0.005 (4) | 0.004 (4) | −0.002 (4) |
C1 | 0.061 (7) | 0.045 (6) | 0.049 (6) | 0.006 (5) | 0.012 (5) | −0.001 (5) |
C5 | 0.063 (7) | 0.052 (6) | 0.037 (6) | 0.019 (5) | 0.022 (5) | 0.008 (5) |
C10 | 0.049 (6) | 0.053 (6) | 0.062 (7) | 0.007 (5) | 0.003 (5) | 0.007 (5) |
C20 | 0.059 (7) | 0.063 (7) | 0.061 (7) | −0.001 (5) | 0.019 (6) | 0.013 (6) |
C16 | 0.073 (8) | 0.065 (8) | 0.038 (6) | 0.003 (6) | −0.002 (5) | 0.006 (5) |
C23 | 0.053 (7) | 0.063 (7) | 0.049 (7) | 0.023 (5) | 0.015 (5) | 0.000 (6) |
C19 | 0.077 (8) | 0.086 (9) | 0.082 (9) | 0.002 (7) | 0.021 (7) | 0.009 (7) |
C17 | 0.105 (10) | 0.067 (8) | 0.060 (8) | 0.007 (7) | 0.002 (7) | 0.021 (6) |
C18 | 0.093 (9) | 0.050 (7) | 0.059 (7) | −0.017 (6) | 0.014 (7) | 0.007 (6) |
N6 | 0.082 (7) | 0.068 (6) | 0.114 (8) | 0.028 (5) | 0.022 (6) | 0.022 (6) |
C2 | 0.070 (7) | 0.048 (6) | 0.055 (7) | 0.001 (5) | 0.018 (6) | 0.004 (5) |
C3 | 0.081 (8) | 0.063 (7) | 0.060 (7) | 0.021 (6) | 0.033 (6) | 0.037 (6) |
C4 | 0.087 (8) | 0.064 (7) | 0.050 (7) | 0.027 (6) | 0.017 (6) | 0.018 (6) |
C6 | 0.042 (6) | 0.054 (6) | 0.044 (6) | 0.018 (5) | 0.003 (5) | 0.004 (5) |
C9 | 0.073 (8) | 0.064 (8) | 0.060 (7) | 0.015 (6) | −0.005 (6) | −0.023 (6) |
C7 | 0.079 (8) | 0.066 (7) | 0.033 (6) | 0.013 (6) | 0.000 (5) | 0.000 (5) |
C8 | 0.085 (9) | 0.081 (9) | 0.047 (7) | 0.027 (7) | −0.004 (6) | −0.002 (6) |
C24 | 0.056 (7) | 0.078 (8) | 0.051 (7) | 0.025 (6) | 0.011 (6) | 0.001 (6) |
O4 | 0.104 (6) | 0.072 (5) | 0.071 (5) | −0.004 (5) | −0.005 (5) | 0.012 (4) |
O3 | 0.113 (7) | 0.079 (6) | 0.067 (5) | 0.001 (5) | −0.025 (5) | −0.003 (4) |
O8 | 0.092 (6) | 0.083 (6) | 0.062 (5) | −0.003 (4) | −0.001 (5) | −0.005 (4) |
O7 | 0.094 (6) | 0.074 (5) | 0.064 (5) | −0.012 (4) | 0.021 (4) | 0.008 (4) |
C11 | 0.063 (8) | 0.043 (6) | 0.082 (9) | −0.010 (5) | 0.007 (7) | 0.017 (6) |
C12 | 0.073 (8) | 0.061 (7) | 0.047 (7) | −0.004 (6) | −0.013 (6) | 0.002 (5) |
C13 | 0.077 (9) | 0.105 (10) | 0.068 (9) | 0.005 (7) | 0.015 (7) | 0.007 (7) |
C14 | 0.068 (9) | 0.094 (9) | 0.110 (11) | 0.014 (7) | 0.018 (8) | 0.006 (8) |
C15 | 0.058 (7) | 0.086 (8) | 0.049 (7) | 0.008 (6) | −0.015 (6) | −0.001 (6) |
N4 | 0.063 (6) | 0.086 (7) | 0.070 (6) | 0.031 (5) | 0.007 (5) | 0.006 (5) |
C21 | 0.070 (8) | 0.074 (8) | 0.045 (7) | 0.020 (6) | −0.006 (6) | 0.004 (6) |
C22 | 0.060 (7) | 0.059 (7) | 0.075 (9) | 0.014 (6) | 0.021 (6) | 0.004 (7) |
O9 | 0.105 (6) | 0.066 (5) | 0.139 (8) | 0.032 (4) | −0.013 (6) | −0.011 (5) |
O10 | 0.146 (8) | 0.144 (8) | 0.085 (7) | 0.018 (7) | 0.004 (6) | −0.002 (6) |
Pt1—N2 | 1.999 (7) | C23—O7 | 1.199 (10) |
Pt1—N1 | 2.008 (7) | C23—C24 | 1.555 (13) |
Pt1—N3 | 2.041 (8) | C19—C18 | 1.407 (14) |
Pt1—N5 | 2.043 (7) | C17—C18 | 1.338 (14) |
Pt2—O2 | 1.974 (6) | C2—C3 | 1.356 (12) |
Pt2—O6 | 1.977 (6) | C3—C4 | 1.381 (13) |
Pt2—O5 | 1.992 (6) | C6—C7 | 1.396 (11) |
Pt2—O1 | 2.011 (6) | C9—C8 | 1.355 (13) |
Pt1—Pt2 | 3.9294 (6) | C7—C8 | 1.384 (13) |
Pt2—Pt1i | 5.0302 (7) | C24—O8 | 1.202 (11) |
O4—O9 | 2.852 (11) | O4—C22 | 1.222 (11) |
O4—O10ii | 3.151 (12) | O3—C21 | 1.213 (11) |
O8—O10 | 2.738 (11) | C11—N4 | 1.292 (11) |
O9—O10iii | 2.878 (12) | C11—C12 | 1.462 (12) |
N5—C16 | 1.341 (11) | C12—C13 | 1.329 (13) |
N5—C20 | 1.380 (11) | C13—C14 | 1.404 (14) |
N2—C10 | 1.362 (10) | C14—C15 | 1.304 (13) |
N2—C6 | 1.366 (10) | C21—C22 | 1.536 (14) |
N1—C1 | 1.342 (10) | C19—H19 | 0.9300 |
N1—C5 | 1.363 (10) | C17—H17 | 0.9300 |
N3—C11 | 1.299 (12) | C18—H18 | 0.9300 |
N3—C15 | 1.430 (12) | N6—H6A | 0.8600 |
O2—C22 | 1.282 (11) | N6—H6B | 0.8600 |
O1—C21 | 1.284 (11) | C2—H2 | 0.9300 |
O5—C23 | 1.303 (10) | C3—H3 | 0.9300 |
O6—C24 | 1.289 (11) | C4—H4 | 0.9300 |
C1—C2 | 1.362 (11) | C9—H9 | 0.9300 |
C1—H1 | 0.9300 | C7—H7 | 0.9300 |
C5—C4 | 1.371 (12) | C8—H8 | 0.9300 |
C5—C6 | 1.447 (12) | C12—H12 | 0.9300 |
C10—C9 | 1.382 (12) | C13—H13 | 0.9300 |
C10—H10 | 0.9300 | C14—H14 | 0.9300 |
C20—C19 | 1.333 (12) | C15—H15 | 0.9300 |
C20—H20 | 0.9300 | N4—H4A | 0.8600 |
C16—N6 | 1.322 (11) | N4—H4B | 0.8600 |
C16—C17 | 1.403 (13) | ||
N2—Pt1—N1 | 80.4 (3) | C19—C20—H20 | 119.5 |
N2—Pt1—N3 | 173.7 (3) | N5—C20—H20 | 119.5 |
N1—Pt1—N3 | 96.1 (3) | C20—C19—H19 | 120.8 |
N2—Pt1—N5 | 96.7 (3) | C18—C19—H19 | 120.8 |
N1—Pt1—N5 | 176.6 (3) | C18—C17—H17 | 120.8 |
N3—Pt1—N5 | 86.9 (3) | C16—C17—H17 | 120.8 |
O2—Pt2—O6 | 97.2 (3) | C17—C18—H18 | 119.2 |
O2—Pt2—O5 | 178.6 (3) | C19—C18—H18 | 119.2 |
O6—Pt2—O5 | 81.7 (3) | C16—N6—H6A | 120.0 |
O2—Pt2—O1 | 81.9 (3) | C16—N6—H6B | 120.0 |
O6—Pt2—O1 | 178.9 (3) | H6A—N6—H6B | 120.0 |
O5—Pt2—O1 | 99.2 (3) | C3—C2—C1 | 117.6 (9) |
N2—Pt1—Pt2 | 67.21 (19) | C2—C3—C4 | 121.1 (9) |
N1—Pt1—Pt2 | 67.51 (19) | C5—C4—C3 | 119.0 (9) |
N3—Pt1—Pt2 | 116.4 (2) | N2—C6—C7 | 121.1 (8) |
N5—Pt1—Pt2 | 109.8 (2) | N2—C6—C5 | 115.5 (8) |
O2—Pt2—Pt1 | 108.41 (19) | C7—C6—C5 | 123.4 (9) |
O6—Pt2—Pt1 | 107.9 (2) | C8—C9—C10 | 119.1 (10) |
O5—Pt2—Pt1 | 72.75 (18) | C8—C7—C6 | 118.5 (10) |
O1—Pt2—Pt1 | 72.96 (19) | C9—C8—C7 | 120.8 (10) |
O2—Pt2—Pt1i | 136.77 (19) | O8—C24—O6 | 127.6 (10) |
O6—Pt2—Pt1i | 84.8 (2) | O8—C24—C23 | 119.2 (10) |
O5—Pt2—Pt1i | 42.44 (18) | O6—C24—C23 | 113.2 (10) |
O1—Pt2—Pt1i | 95.44 (19) | N4—C11—N3 | 120.6 (11) |
Pt1—Pt2—Pt1i | 111.941 (13) | N4—C11—C12 | 118.5 (11) |
C16—N5—C20 | 120.2 (8) | N3—C11—C12 | 120.8 (10) |
C16—N5—Pt1 | 122.5 (7) | C13—C12—C11 | 117.3 (11) |
C20—N5—Pt1 | 117.3 (7) | C12—C13—C14 | 121.7 (12) |
C10—N2—C6 | 118.4 (8) | C15—C14—C13 | 119.6 (12) |
C10—N2—Pt1 | 126.9 (7) | C14—C15—N3 | 121.2 (11) |
C6—N2—Pt1 | 114.7 (6) | O3—C21—O1 | 124.5 (10) |
C1—N1—C5 | 118.9 (8) | O3—C21—C22 | 121.2 (11) |
C1—N1—Pt1 | 125.7 (6) | O1—C21—C22 | 114.3 (10) |
C5—N1—Pt1 | 115.4 (6) | O4—C22—O2 | 125.0 (11) |
C11—N3—C15 | 119.3 (9) | O4—C22—C21 | 119.7 (11) |
C11—N3—Pt1 | 126.4 (8) | O2—C22—C21 | 115.4 (10) |
C15—N3—Pt1 | 114.1 (6) | C3—C2—H2 | 121.2 |
C22—O2—Pt2 | 114.5 (6) | C1—C2—H2 | 121.2 |
C21—O1—Pt2 | 113.9 (6) | C2—C3—H3 | 119.4 |
C23—O5—Pt2 | 114.5 (6) | C4—C3—H3 | 119.4 |
C24—O6—Pt2 | 116.1 (7) | C5—C4—H4 | 120.5 |
N1—C1—C2 | 123.2 (9) | C3—C4—H4 | 120.5 |
N1—C5—C4 | 120.2 (9) | C8—C9—H9 | 120.5 |
N1—C5—C6 | 113.9 (8) | C10—C9—H9 | 120.5 |
C4—C5—C6 | 125.9 (9) | C8—C7—H7 | 120.8 |
N2—C10—C9 | 122.1 (9) | C6—C7—H7 | 120.8 |
C19—C20—N5 | 121.0 (10) | C9—C8—H8 | 119.6 |
N6—C16—N5 | 118.9 (10) | C7—C8—H8 | 119.6 |
N6—C16—C17 | 120.8 (11) | C13—C12—H12 | 121.3 |
N5—C16—C17 | 120.2 (10) | C11—C12—H12 | 121.3 |
O7—C23—O5 | 124.2 (10) | C12—C13—H13 | 119.2 |
O7—C23—C24 | 121.7 (10) | C14—C13—H13 | 119.2 |
O5—C23—C24 | 114.1 (9) | C15—C14—H14 | 120.2 |
C20—C19—C18 | 118.4 (11) | C13—C14—H14 | 120.2 |
C18—C17—C16 | 118.4 (11) | C14—C15—H15 | 119.4 |
C17—C18—C19 | 121.6 (11) | N3—C15—H15 | 119.4 |
N1—C1—H1 | 118.4 | C11—N4—H4A | 120.0 |
C2—C1—H1 | 118.4 | C11—N4—H4B | 120.0 |
N2—C10—H10 | 119.0 | H4A—N4—H4B | 120.0 |
C9—C10—H10 | 119.0 | ||
C5—N1—C1—C2 | −0.6 (13) | N2—C10—C9—C8 | −0.3 (15) |
C1—N1—C5—C4 | −0.9 (12) | N2—C6—C7—C8 | −0.8 (14) |
C1—N1—C5—C6 | −179.0 (7) | C5—C6—C7—C8 | 178.8 (9) |
C6—N2—C10—C9 | 2.0 (13) | C10—C9—C8—C7 | −2.1 (16) |
C16—N5—C20—C19 | 4.6 (14) | C6—C7—C8—C9 | 2.6 (16) |
C20—N5—C16—N6 | 176.7 (9) | O7—C23—C24—O8 | −0.2 (15) |
C20—N5—C16—C17 | −4.9 (13) | O5—C23—C24—O8 | 179.2 (9) |
N5—C20—C19—C18 | −1.4 (15) | O7—C23—C24—O6 | −178.4 (9) |
N6—C16—C17—C18 | −179.6 (10) | O5—C23—C24—O6 | 1.0 (12) |
N5—C16—C17—C18 | 2.1 (15) | O6—C24—O8—O10 | −4 (2) |
C16—C17—C18—C19 | 1.2 (16) | C23—C24—O8—O10 | 177.8 (10) |
C20—C19—C18—C17 | −1.5 (16) | C15—N3—C11—N4 | 178.1 (9) |
N1—C1—C2—C3 | 1.3 (14) | C15—N3—C11—C12 | 1.2 (13) |
C1—C2—C3—C4 | −0.6 (15) | N4—C11—C12—C13 | 179.5 (10) |
N1—C5—C4—C3 | 1.6 (14) | N3—C11—C12—C13 | −3.5 (14) |
C6—C5—C4—C3 | 179.5 (9) | C11—C12—C13—C14 | 4.7 (16) |
C2—C3—C4—C5 | −0.9 (16) | C12—C13—C14—C15 | −3.8 (18) |
C10—N2—C6—C7 | −1.4 (12) | C13—C14—C15—N3 | 1.3 (17) |
C10—N2—C6—C5 | 178.9 (8) | C11—N3—C15—C14 | −0.1 (15) |
N1—C5—C6—N2 | 0.6 (11) | O3—C21—C22—O4 | −3.8 (17) |
C4—C5—C6—N2 | −177.4 (8) | O1—C21—C22—O4 | 176.8 (10) |
N1—C5—C6—C7 | −179.0 (8) | O3—C21—C22—O2 | 177.8 (10) |
C4—C5—C6—C7 | 3.0 (15) | O1—C21—C22—O2 | −1.6 (14) |
Symmetry codes: (i) x−1, y, z; (ii) −x, −y+2, −z; (iii) −x+1, −y+2, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N6—H6B···O9iv | 0.86 | 2.07 | 2.919 (10) | 168 |
N6—H6A···O7v | 0.86 | 2.22 | 2.937 (11) | 140 |
N4—H4B···O3vi | 0.86 | 2.31 | 3.091 (11) | 151 |
N4—H4A···O1 | 0.86 | 2.36 | 2.993 (10) | 130 |
Symmetry codes: (iv) x, y−1, z; (v) x+1, y, z; (vi) −x+1, −y+2, −z+1. |