The title compound, trans-[PdCl2(2-bimOpe)2]·H2O, where 2-bimOpe is 1H-benzimidazol-2-ylmethyl diethyl phosphate (C12H17N2O4P), crystallizes as a monohydrate. The most satisfactory structure refinement was obtained by eliminating the solvent contribution from the intensity data and the solvent-free model was employed for the final refinement. The Pd atom possesses a square-planar geometry in a centrosymmetric trans configuration.
Supporting information
CCDC reference: 255399
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.009 Å
Some non-H atoms missing
- R factor = 0.046
- wR factor = 0.120
- Data-to-parameter ratio = 17.5
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for Pd
Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.99 <> 1.01
From the CIF: _cell_formula_units_Z 1
From the CIF: _chemical_formula_weight 763.81
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 24.00 288.26
H 1.01 34.00 34.27
Cl 35.45 2.00 70.91
N 14.01 4.00 56.03
O 16.00 8.00 127.99
P 30.97 2.00 61.95
Pd 106.42 1.00 106.42
Calculated formula weight 745.83
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 763.81
PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.74 Ratio
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C1
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for P
PLAT301_ALERT_3_C Main Residue Disorder ......................... 16.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 39.00 A 3
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:C24 H36 Cl2 N4 O9 P2 Pd1
Atom count from the _atom_site data: C24 H34 Cl2 N4 O8 P2 Pd1
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 1
From the CIF: _chemical_formula_sum C24 H36 Cl2 N4 O9 P2 Pd
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 24.00 24.00 0.00
H 36.00 34.00 2.00
Cl 2.00 2.00 0.00
N 4.00 4.00 0.00
O 9.00 8.00 1.00
P 2.00 2.00 0.00
Pd 1.00 1.00 0.00
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
12 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
7 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
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989)'; cell refinement: MSC/AFC Diffractometer Control Software; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2001); software used to prepare material for publication: PLATON.
trans-Bis(1
H-benzimidazol-2-ylmethyl-
κN3 diethyl
phosphate)dichloropalladium(II) monohydrate
top
Crystal data top
[PdCl2(C12H17N2O4P)2]·H2O | Z = 1 |
Mr = 763.81 | F(000) = 390 |
Triclinic, P1 | Dx = 1.496 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71070 Å |
a = 9.463 (5) Å | Cell parameters from 25 reflections |
b = 9.638 (2) Å | θ = 15.3–24.7° |
c = 10.908 (3) Å | µ = 0.85 mm−1 |
α = 100.31 (2)° | T = 293 K |
β = 115.10 (3)° | Prism, yellow |
γ = 100.64 (4)° | 0.50 × 0.25 × 0.10 mm |
V = 847.6 (6) Å3 | |
Data collection top
Rigaku AFC-5S diffractometer | 1608 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.029 |
Graphite monochromator | θmax = 27.5°, θmin = 2.8° |
ω scan | h = −12→12 |
Absorption correction: analytical (de Meulenaer & Tompa, 1965) | k = 0→12 |
Tmin = 0.723, Tmax = 0.905 | l = −14→13 |
4131 measured reflections | 3 standard reflections every 150 reflections |
3898 independent reflections | intensity decay: none |
Refinement top
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)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.120 | H-atom parameters constrained |
S = 0.90 |
[1.00000exp(3.00(sinθ/λ)2)]/
[σ2(Fo2) + (0.0494P)2]
where P = 0.33333Fo2 + 0.66667Fc2 |
3898 reflections | (Δ/σ)max < 0.001 |
223 parameters | Δρmax = 0.51 e Å−3 |
134 restraints | Δρmin = −0.41 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Pd | 0.5000 | 0.5000 | 0.5000 | 0.0606 (2) | |
Cl | 0.2422 (2) | 0.49982 (17) | 0.3538 (2) | 0.1264 (7) | |
N1 | 0.4414 (5) | 0.2834 (4) | 0.4120 (4) | 0.0612 (10) | |
C2 | 0.4762 (6) | 0.2185 (5) | 0.3155 (5) | 0.0652 (13) | |
N2 | 0.4210 (5) | 0.0708 (4) | 0.2785 (4) | 0.0700 (11) | |
H2 | 0.4308 | 0.0098 | 0.2167 | 0.084* | |
C3 | 0.3463 (6) | 0.0346 (5) | 0.3569 (5) | 0.0613 (13) | |
C4 | 0.2675 (7) | −0.1001 (6) | 0.3611 (6) | 0.0803 (16) | |
H4 | 0.2584 | −0.1892 | 0.3044 | 0.096* | |
C5 | 0.2039 (8) | −0.0943 (7) | 0.4531 (7) | 0.1000 (19) | |
H5 | 0.1508 | −0.1822 | 0.4591 | 0.120* | |
C6 | 0.2159 (8) | 0.0385 (7) | 0.5380 (7) | 0.0992 (19) | |
H6 | 0.1701 | 0.0369 | 0.5984 | 0.119* | |
C7 | 0.2943 (7) | 0.1722 (6) | 0.5345 (6) | 0.0857 (17) | |
H7 | 0.3040 | 0.2607 | 0.5925 | 0.103* | |
C8 | 0.3583 (6) | 0.1693 (5) | 0.4406 (5) | 0.0618 (12) | |
C1 | 0.5744 (8) | 0.3031 (6) | 0.2618 (6) | 0.097 (2) | |
H1A | 0.5547 | 0.3983 | 0.2614 | 0.116* | |
H1B | 0.6898 | 0.3191 | 0.3219 | 0.116* | |
P | 0.6362 (2) | 0.24676 (16) | 0.04944 (18) | 0.0864 (5) | |
O1 | 0.5254 (5) | 0.2174 (4) | 0.1196 (4) | 0.0831 (11) | |
O2 | 0.5601 (6) | 0.1485 (4) | −0.0918 (4) | 0.1039 (14) | |
O3 | 0.6627 (7) | 0.4140 (4) | 0.0640 (5) | 0.1316 (18) | |
O4 | 0.8084 (7) | 0.2490 (7) | 0.1514 (6) | 0.1450 (19) | |
C31A | 0.720 (2) | 0.4956 (15) | −0.0196 (14) | 0.130 (4) | 0.50 |
H31A | 0.6365 | 0.5279 | −0.0866 | 0.156* | 0.50 |
H31B | 0.7704 | 0.4422 | −0.0655 | 0.156* | 0.50 |
C32A | 0.843 (3) | 0.6183 (18) | 0.1133 (16) | 0.151 (5) | 0.50 |
H32A | 0.8047 | 0.7039 | 0.1154 | 0.226* | 0.50 |
H32B | 0.9461 | 0.6420 | 0.1137 | 0.226* | 0.50 |
H32C | 0.8551 | 0.5865 | 0.1949 | 0.226* | 0.50 |
C41A | 0.809 (2) | 0.0906 (14) | 0.145 (2) | 0.168 (5) | 0.50 |
H41A | 0.7968 | 0.0662 | 0.2230 | 0.202* | 0.50 |
H41B | 0.7175 | 0.0251 | 0.0575 | 0.202* | 0.50 |
C42A | 0.959 (2) | 0.069 (2) | 0.152 (2) | 0.168 (5) | 0.50 |
H42A | 0.9543 | 0.0583 | 0.0611 | 0.252* | 0.50 |
H42B | 0.9740 | −0.0189 | 0.1799 | 0.252* | 0.50 |
H42C | 1.0495 | 0.1521 | 0.2205 | 0.252* | 0.50 |
C31B | 0.8037 (17) | 0.4860 (14) | 0.042 (2) | 0.135 (4) | 0.50 |
H31C | 0.9049 | 0.4791 | 0.1138 | 0.162* | 0.50 |
H31D | 0.7880 | 0.4346 | −0.0497 | 0.162* | 0.50 |
C32B | 0.814 (3) | 0.6436 (14) | 0.0508 (19) | 0.146 (5) | 0.50 |
H32D | 0.7190 | 0.6632 | 0.0526 | 0.219* | 0.50 |
H32E | 0.8200 | 0.6642 | −0.0301 | 0.219* | 0.50 |
H32F | 0.9099 | 0.7051 | 0.1354 | 0.219* | 0.50 |
C41B | 0.894 (2) | 0.1373 (19) | 0.209 (2) | 0.166 (5) | 0.50 |
H41C | 0.9868 | 0.1790 | 0.3032 | 0.199* | 0.50 |
H41D | 0.8213 | 0.0483 | 0.2032 | 0.199* | 0.50 |
C42B | 0.939 (3) | 0.121 (2) | 0.0960 (19) | 0.163 (5) | 0.50 |
H42D | 0.8985 | 0.1839 | 0.0393 | 0.244* | 0.50 |
H42E | 0.8934 | 0.0201 | 0.0380 | 0.244* | 0.50 |
H42F | 1.0562 | 0.1474 | 0.1364 | 0.244* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pd | 0.0817 (5) | 0.0422 (3) | 0.0643 (4) | 0.0179 (3) | 0.0443 (4) | 0.0050 (2) |
Cl | 0.0971 (13) | 0.0655 (9) | 0.1514 (16) | 0.0268 (9) | 0.0126 (12) | −0.0013 (10) |
N1 | 0.078 (3) | 0.045 (2) | 0.062 (2) | 0.014 (2) | 0.040 (2) | 0.0040 (18) |
C2 | 0.074 (3) | 0.049 (3) | 0.070 (3) | 0.010 (2) | 0.041 (3) | 0.001 (2) |
N2 | 0.085 (3) | 0.046 (2) | 0.077 (3) | 0.013 (2) | 0.048 (3) | −0.0049 (19) |
C3 | 0.066 (3) | 0.048 (3) | 0.069 (3) | 0.023 (2) | 0.030 (3) | 0.014 (2) |
C4 | 0.089 (4) | 0.053 (3) | 0.090 (4) | 0.018 (3) | 0.036 (4) | 0.019 (3) |
C5 | 0.114 (5) | 0.077 (4) | 0.116 (5) | 0.016 (4) | 0.061 (5) | 0.039 (4) |
C6 | 0.121 (5) | 0.087 (4) | 0.112 (5) | 0.021 (4) | 0.077 (4) | 0.035 (4) |
C7 | 0.113 (5) | 0.069 (4) | 0.093 (4) | 0.020 (3) | 0.069 (4) | 0.020 (3) |
C8 | 0.066 (3) | 0.050 (3) | 0.064 (3) | 0.019 (2) | 0.028 (3) | 0.010 (2) |
C1 | 0.137 (5) | 0.060 (3) | 0.094 (4) | 0.000 (3) | 0.080 (4) | −0.011 (3) |
P | 0.1124 (14) | 0.0608 (9) | 0.1017 (12) | 0.0212 (9) | 0.0731 (12) | 0.0059 (8) |
O1 | 0.111 (3) | 0.058 (2) | 0.083 (2) | 0.0010 (19) | 0.066 (2) | −0.0032 (17) |
O2 | 0.157 (4) | 0.070 (2) | 0.098 (3) | 0.025 (2) | 0.083 (3) | 0.002 (2) |
O3 | 0.203 (5) | 0.063 (3) | 0.165 (4) | 0.016 (3) | 0.136 (4) | 0.015 (3) |
O4 | 0.138 (5) | 0.152 (5) | 0.152 (5) | 0.066 (4) | 0.074 (4) | 0.022 (4) |
C31A | 0.144 (6) | 0.111 (5) | 0.138 (6) | 0.031 (5) | 0.061 (5) | 0.062 (5) |
C32A | 0.156 (7) | 0.119 (6) | 0.151 (8) | 0.009 (6) | 0.049 (7) | 0.072 (6) |
C41A | 0.168 (7) | 0.168 (7) | 0.158 (7) | 0.036 (5) | 0.064 (6) | 0.069 (5) |
C42A | 0.166 (7) | 0.165 (8) | 0.160 (8) | 0.050 (7) | 0.060 (7) | 0.060 (6) |
C31B | 0.149 (6) | 0.113 (5) | 0.140 (6) | 0.027 (5) | 0.061 (5) | 0.061 (5) |
C32B | 0.154 (7) | 0.112 (6) | 0.150 (8) | 0.013 (6) | 0.050 (7) | 0.071 (6) |
C41B | 0.164 (7) | 0.169 (7) | 0.159 (7) | 0.037 (5) | 0.067 (5) | 0.066 (5) |
C42B | 0.163 (8) | 0.168 (8) | 0.153 (8) | 0.039 (7) | 0.066 (6) | 0.070 (6) |
Geometric parameters (Å, º) top
Pd—N1i | 1.998 (3) | O3—C31B | 1.518 (9) |
Pd—N1 | 1.998 (3) | O4—C41A | 1.517 (10) |
Pd—Cl | 2.278 (2) | O4—C41B | 1.533 (10) |
Pd—Cli | 2.278 (2) | C31A—C32A | 1.516 (9) |
N1—C2 | 1.319 (5) | C31A—H31A | 0.9700 |
N1—C8 | 1.392 (6) | C31A—H31B | 0.9700 |
C2—N2 | 1.343 (5) | C32A—H32A | 0.9600 |
C2—C1 | 1.492 (7) | C32A—H32B | 0.9600 |
N2—C3 | 1.372 (6) | C32A—H32C | 0.9600 |
N2—H2 | 0.8600 | C41A—C42A | 1.447 (10) |
C3—C4 | 1.391 (7) | C41A—H41A | 0.9700 |
C3—C8 | 1.402 (6) | C41A—H41B | 0.9700 |
C4—C5 | 1.370 (8) | C42A—H42A | 0.9600 |
C4—H4 | 0.9300 | C42A—H42B | 0.9600 |
C5—C6 | 1.394 (8) | C42A—H42C | 0.9600 |
C5—H5 | 0.9300 | C31B—C32B | 1.487 (9) |
C6—C7 | 1.379 (7) | C31B—H31C | 0.9700 |
C6—H6 | 0.9300 | C31B—H31D | 0.9700 |
C7—C8 | 1.392 (7) | C32B—H32D | 0.9600 |
C7—H7 | 0.9300 | C32B—H32E | 0.9600 |
C1—O1 | 1.446 (5) | C32B—H32F | 0.9600 |
C1—H1A | 0.9700 | C41B—C42B | 1.459 (10) |
C1—H1B | 0.9700 | C41B—H41C | 0.9700 |
P—O2 | 1.440 (4) | C41B—H41D | 0.9700 |
P—O4 | 1.527 (6) | C42B—H42D | 0.9600 |
P—O3 | 1.553 (4) | C42B—H42E | 0.9600 |
P—O1 | 1.555 (4) | C42B—H42F | 0.9600 |
O3—C31A | 1.505 (9) | | |
| | | |
N1i—Pd—N1 | 180.0 | P—O4—C41B | 137.1 (10) |
N1i—Pd—Cl | 89.78 (13) | O3—C31A—C32A | 91.4 (10) |
N1—Pd—Cl | 90.22 (13) | O3—C31A—H31A | 113.4 |
N1i—Pd—Cli | 90.22 (13) | C32A—C31A—H31A | 113.4 |
N1—Pd—Cli | 89.78 (13) | O3—C31A—H31B | 113.4 |
Cl—Pd—Cli | 180.0 | C32A—C31A—H31B | 113.4 |
C2—N1—C8 | 105.5 (4) | H31A—C31A—H31B | 110.7 |
C2—N1—Pd | 126.9 (3) | C31A—C32A—H32A | 109.5 |
C8—N1—Pd | 127.6 (3) | C31A—C32A—H32B | 109.5 |
N1—C2—N2 | 112.5 (4) | H32A—C32A—H32B | 109.5 |
N1—C2—C1 | 122.5 (4) | C31A—C32A—H32C | 109.5 |
N2—C2—C1 | 124.9 (4) | H32A—C32A—H32C | 109.5 |
C2—N2—C3 | 107.8 (4) | H32B—C32A—H32C | 109.5 |
C2—N2—H2 | 126.1 | C42A—C41A—O4 | 111.1 (14) |
C3—N2—H2 | 126.1 | C42A—C41A—H41A | 109.4 |
N2—C3—C4 | 132.4 (4) | O4—C41A—H41A | 109.4 |
N2—C3—C8 | 105.5 (4) | C42A—C41A—H41B | 109.4 |
C4—C3—C8 | 122.0 (5) | O4—C41A—H41B | 109.4 |
C5—C4—C3 | 116.4 (5) | H41A—C41A—H41B | 108.0 |
C5—C4—H4 | 121.8 | C41A—C42A—H42A | 109.5 |
C3—C4—H4 | 121.8 | C41A—C42A—H42B | 109.5 |
C4—C5—C6 | 122.4 (6) | H42A—C42A—H42B | 109.5 |
C4—C5—H5 | 118.8 | C41A—C42A—H42C | 109.5 |
C6—C5—H5 | 118.8 | H42A—C42A—H42C | 109.5 |
C7—C6—C5 | 121.4 (6) | H42B—C42A—H42C | 109.5 |
C7—C6—H6 | 119.3 | C32B—C31B—O3 | 110.4 (12) |
C5—C6—H6 | 119.3 | C32B—C31B—H31C | 109.6 |
C6—C7—C8 | 117.3 (5) | O3—C31B—H31C | 109.6 |
C6—C7—H7 | 121.3 | C32B—C31B—H31D | 109.6 |
C8—C7—H7 | 121.3 | O3—C31B—H31D | 109.6 |
N1—C8—C7 | 130.9 (4) | H31C—C31B—H31D | 108.1 |
N1—C8—C3 | 108.6 (4) | C31B—C32B—H32D | 109.5 |
C7—C8—C3 | 120.5 (5) | C31B—C32B—H32E | 109.5 |
O1—C1—C2 | 107.6 (4) | H32D—C32B—H32E | 109.5 |
O1—C1—H1A | 110.2 | C31B—C32B—H32F | 109.5 |
C2—C1—H1A | 110.2 | H32D—C32B—H32F | 109.5 |
O1—C1—H1B | 110.2 | H32E—C32B—H32F | 109.5 |
C2—C1—H1B | 110.2 | C42B—C41B—O4 | 88.5 (12) |
H1A—C1—H1B | 108.5 | C42B—C41B—H41C | 113.9 |
O2—P—O4 | 117.7 (3) | O4—C41B—H41C | 113.9 |
O2—P—O3 | 116.8 (3) | C42B—C41B—H41D | 113.9 |
O4—P—O3 | 100.1 (3) | O4—C41B—H41D | 113.9 |
O2—P—O1 | 110.3 (2) | H41C—C41B—H41D | 111.1 |
O4—P—O1 | 108.6 (3) | C41B—C42B—H42D | 109.5 |
O3—P—O1 | 101.9 (2) | C41B—C42B—H42E | 109.5 |
C1—O1—P | 120.9 (3) | H42D—C42B—H42E | 109.5 |
C31A—O3—P | 125.7 (7) | C41B—C42B—H42F | 109.5 |
C31B—O3—P | 114.3 (6) | H42D—C42B—H42F | 109.5 |
C41A—O4—P | 107.8 (9) | H42E—C42B—H42F | 109.5 |
| | | |
Cl—Pd—N1—C2 | 100.6 (4) | N1—C2—C1—O1 | −152.6 (5) |
Cli—Pd—N1—C2 | −79.4 (4) | N2—C2—C1—O1 | 31.0 (8) |
Cl—Pd—N1—C8 | −80.6 (4) | C2—C1—O1—P | −160.9 (4) |
Cli—Pd—N1—C8 | 99.4 (4) | O2—P—O1—C1 | −179.5 (4) |
C8—N1—C2—N2 | 0.4 (6) | O4—P—O1—C1 | 50.2 (5) |
Pd—N1—C2—N2 | 179.4 (3) | O3—P—O1—C1 | −54.8 (5) |
C8—N1—C2—C1 | −176.4 (5) | O2—P—O3—C31A | −41.5 (10) |
Pd—N1—C2—C1 | 2.6 (7) | O4—P—O3—C31A | 86.7 (9) |
N1—C2—N2—C3 | −0.8 (6) | O1—P—O3—C31A | −161.8 (9) |
C1—C2—N2—C3 | 175.9 (5) | O2—P—O3—C31B | −76.0 (9) |
C2—N2—C3—C4 | 179.3 (5) | O4—P—O3—C31B | 52.2 (9) |
C2—N2—C3—C8 | 0.9 (5) | O1—P—O3—C31B | 163.8 (9) |
N2—C3—C4—C5 | −179.1 (5) | O2—P—O4—C41A | −49.0 (10) |
C8—C3—C4—C5 | −0.9 (8) | O3—P—O4—C41A | −176.7 (9) |
C3—C4—C5—C6 | 0.3 (9) | O1—P—O4—C41A | 77.0 (9) |
C4—C5—C6—C7 | −0.5 (10) | O2—P—O4—C41B | −55.8 (11) |
C5—C6—C7—C8 | 1.2 (10) | O3—P—O4—C41B | 176.5 (11) |
C2—N1—C8—C7 | 179.1 (5) | O1—P—O4—C41B | 70.3 (11) |
Pd—N1—C8—C7 | 0.1 (8) | C31B—O3—C31A—C32A | −54.5 (16) |
C2—N1—C8—C3 | 0.1 (5) | P—O3—C31A—C32A | −133.2 (11) |
Pd—N1—C8—C3 | −178.9 (3) | P—O4—C41A—C42A | 141.3 (16) |
C6—C7—C8—N1 | 179.4 (5) | C41B—O4—C41A—C42A | −48.0 (19) |
C6—C7—C8—C3 | −1.7 (8) | C31A—O3—C31B—C32B | 58.1 (16) |
N2—C3—C8—N1 | −0.6 (5) | P—O3—C31B—C32B | 177.1 (11) |
C4—C3—C8—N1 | −179.3 (4) | C41A—O4—C41B—C42B | 81 (2) |
N2—C3—C8—C7 | −179.7 (5) | P—O4—C41B—C42B | 93.6 (14) |
C4—C3—C8—C7 | 1.7 (8) | | |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2···O2ii | 0.86 | 1.90 | 2.749 (6) | 171 |
Symmetry code: (ii) −x+1, −y, −z. |