ic051124lsi20050706

Table 1. Crystal data and structure refinement for DAV12 (CCDC 161166).

Empirical formula

C

42

H

46

N

4

PtCl

2

• 3(C

3

H

7

NO) 2(H

2

O)

Formula weight

1128.14

Crystallization Solvent

DMF/ether

Crystal Habit

Irregular plate

Crystal size

0.30 x 0.19 x 0.07 mm

3

Crystal color

Yellow

Data Collection

Preliminary Photos

Rotation

Type of diffractometer

CCD area detector

Wavelength

0.71073 Å MoK

α

Data Collection Temperature

98(2) K

θ

range for 19064 reflections used

in lattice determination

2.17 to 27.84°

Unit cell dimensions

a = 12.3592(9) Å

α

= 91.0060(10)°

b = 15.0644(11) Å

β

= 105.7790(10)°

c = 15.0726(11) Å

γ

= 112.0910(10)°

Volume 2479.6(3)

Å

3

Z 2

Crystal system

Triclinic

Space group

P-1

Density (calculated)

1.511 Mg/m

3

F(000) 1156

Data collection program

Bruker SMART

θ

range for data collection

1.47 to 28.43°

Completeness to

θ

= 28.43°

91.7 %

Index ranges

-16

≤

h

≤

16, -19

≤

k

≤

19, -20

≤

l

≤

19

Data collection scan type

ω

scans at 7

φ

settings

Data reduction program

Bruker SAINT v6.2

Reflections collected

51207

Independent reflections

11473 [R

int

= 0.0571]

Absorption coefficient

2.991 mm

-1

Absorption correction

SADABS

Max. and min. transmission

1.000000 and 0.822175

Table 1 (cont.)

Structure solution and Refinement

Structure solution program

SHELXS-97 (Sheldrick, 1990)

Primary solution method

Patterson method

Secondary solution method

Difference Fourier map

Hydrogen placement

Difference Fourier map

Structure refinement program

SHELXL-97 (Sheldrick, 1997)

Refinement method

Full matrix least-squares on F

2

Data / restraints / parameters

11473 / 0 / 611

Treatment of hydrogen atoms

Riding

Goodness-of-fit on F

2

1.441

Final R indices [I>2

σ

(I), 9227 reflections]

R1 = 0.0391,

w

R2 = 0.0634

R indices (all data)

R1 = 0.0552,

w

R2 = 0.0648

Type of weighting scheme used

Sigma

Weighting scheme used

w

=1/

σ

2

(Fo

2

)

Max shift/error

0.001

Average shift/error

0.000

Largest diff. peak and hole

2.338 and -2.085 e.Å

-3

Special Refinement Details

This structure includes three molecules of dimethylformamide and two water molecules in addition to the

to the platinum complex and its chloride counter ions.

The water molecules are hydrog

en bonded as indicated in

Table 7. The hydrogen atoms of the water molecules were fixed during least squares refinement, all other hydrogen

atoms were constrained to ride th

e atoms to which they are bonded.

Refinement of F

2

against ALL reflections. The weighted R-factor (

w

R) and goodness of fit (S) are based

on F

2

, conventional R-factors (R) are based on

F, with F set to zero for negative F

2

. The threshold expression of F

2

>

2

σ

( F

2

) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement.

R-factors based on F

2

are statistically about twice as large as those

based on F, and R-factors based on ALL data will

be even larger.

All esds (except the esd in the dihedral angle be

tween two l.s. planes) ar

e estimated using the full

covariance matrix. The cell esds are taken into account indi

vidually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal

symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

Table 2. Atomic coordinates ( x 10

4

) and equivalent isotropic displacement parameters

(Å

2

x 10

3

) for DAV12 (CCDC 161166). U(eq) is defined

as the trace of th

e orthogonalized U

ij

tensor.

________________________________________________________________________________

x

y

z

U

eq

________________________________________________________________________________

Pt 9366(1)

9447(1)

6970(1)

21(1)

Cl(1) 7411(1)

5530(1)

9589(1)

46(1)

Cl(2) 7767(1)

4359(1)

6147(1)

72(1)

N(1) 8479(3)

10291(3)

6273(2)

25(1)

N(2) 7706(3)

8379(3)

6146(2)

25(1)

N(3) 14246(3)

13185(2)

8746(2) 25(1)

N(4) 10918(3)

6158(2)

8726(2) 25(1)

C(1) 7425(4)

9772(3)

5592(3)

28(1)

C(2) 7000(4)

8736(3)

5519(3)

28(1)

C(3) 8845(4)

11250(3)

6421(3)

31(1)

C(4) 8207(4)

11732(4)

5872(3)

39(1)

C(5) 7196(4)

11231(4)

5155(3)

39(1)

C(6) 6771(4)

10235(4)

4991(3)

34(1)

C(7) 5672(4)

9620(4)

4256(3)

39(1)

C(8) 5023(4)

10045(4)

3617(3)

48(2)

C(9) 3961(5)

9496(5)

2920(3)

55(2)

C(10) 3282(5)

9920(5)

2292(3)

64(2)

C(11) 2260(6)

9386(7)

1634(4)

80(2)

C(12) 1803(5)

8390(6)

1538(3)

64(2)

C(13) 2426(5)

7893(5)

2128(3)

75(2)

C(14) 3537(4)

8491(5)

2837(3)

56(2)

C(15) 4185(4)

8026(4)

3470(3)

50(2)

C(16) 5237(4)

8598(4)

4173(3)

40(1)

C(17) 5914(4)

8144(4)

4843(3)

33(1)

C(18) 5566(4)

7157(4)

4834(3)

42(1)

C(19) 6266(4)

6784(4)

5467(3)

43(1)

C(20) 7343(4)

7430(4)

6115(3)

34(1)

C(21) 10951(3)

10590(3)

7594(3) 19(1)

C(22) 11630(3)

11162(3)

7033(3) 20(1)

C(23) 12687(3)

11983(3)

7421(3) 23(1)

C(24) 13102(3)

12277(3)

8367(3) 22(1)

C(25) 12482(4)

11758(3)

8931(3) 24(1)

C(26) 11415(3)

10919(3)

8559(3) 20(1)

C(27) 11215(4)

10911(3)

5981(2) 27(1)

C(28) 10776(4)

10399(3)

9227(2) 27(1)

C(29) 14068(4)

14027(3)

8319(3) 42(1)

C(30) 14600(4)

13430(3)

9781(3) 34(1)

C(31) 15306(4)

13059(3)

8531(3) 38(1)

C(32) 9987(3)

8475(3)

7576(2)

19(1)

C(33) 10897(3)

8243(3)

7350(2) 19(1)

C(34) 11199(3)

7496(3)

7715(3) 23(1)

C(35) 10621(3)

6964(3)

8313(3) 21(1)

C(36) 9740(3)

7184(3)

8559(3)

23(1)

C(37) 9415(3)

7922(3)

8187(3)

20(1)

C(38) 11539(3)

8763(3)

6685(3) 25(1)

C(39) 8371(3)

8050(3)

8439(3)

25(1)

C(40) 11454(4)

6411(3)

9760(3) 33(1)

C(41) 11826(4)

5949(3)

8358(3) 34(1)

C(42) 9779(4)

5247(3)

8497(3)

32(1)

N(61) 4137(3)

6344(3)

6810(2) 35(1)

O(61) 3910(4)

7760(3)

6752(2) 81(1)

C(61) 3778(4)

6992(4)

6382(3)

46(1)

C(62) 4733(4)

6505(3)

7801(3)

40(1)

C(63) 3867(5)

5411(4)

6321(3)

56(2)

N(71) 9522(3)

6288(3)

4593(3) 44(1)

O(71) 8604(4)

6142(3)

3036(3) 80(1)

C(71) 9396(5)

6068(4)

3697(4)

53(2)

C(72) 8726(4)

6646(4)

4902(4)

63(2)

C(73) 10514(4)

6213(3)

5329(3) 43(1)

N(81) 3807(3)

9416(2)

9053(2) 21(1)

O(81) 4106(2)

8033(2)

9340(2) 31(1)

C(81) 4230(3)

8750(3)

8933(3)

26(1)

C(82) 3083(4)

9321(3)

9689(3)

28(1)

C(83) 4026(4)

10256(3)

8563(3)

28(1)

O(91) 6541(4)

5235(4)

7297(3)

104(2)

O(92) 9411(4)

6663(4)

1407(4)

126(2)

________________________________________________________________________________

Table 3. Selected bond lengths [Å] and angles [°] for DAV12 (CCDC 161166).

______________________________________________________________________________

Pt-C(32) 2.020(4)

Pt-C(21) 2.023(4)

Pt-N(1) 2.095(3)

Pt-N(2) 2.098(3)

C(32)-Pt-C(21) 93.69(15)

C(32)-Pt-N(1) 171.86(15)

C(21)-Pt-N(1) 94.37(14)

C(32)-Pt-N(2) 93.47(14)

C(21)-Pt-N(2) 171.15(14)

N(1)-Pt-N(2) 78.61(14)

_______________________________________________________________________________

Table 4. Bond lengths [Å] and angles [°] for DAV12 (CCDC 161166).

_______________________________________________________________________________

Pt-C(32)

2.020(4)

Pt-C(21)

2.023(4)

Pt-N(1)

2.095(3)

Pt-N(2)

2.098(3)

N(1)-C(3)

1.335(5)

N(1)-C(1)

1.357(5)

N(2)-C(20)

1.324(5)

N(2)-C(2)

1.365(5)

N(3)-C(29)

1.493(5)

N(3)-C(30)

1.500(5)

N(3)-C(24)

1.509(5)

N(3)-C(31)

1.508(5)

N(4)-C(35)

1.495(5)

N(4)-C(40)

1.497(5)

N(4)-C(42)

1.500(5)

N(4)-C(41)

1.504(5)

C(1)-C(6)

1.418(5)

C(1)-C(2)

1.439(6)

C(2)-C(17)

1.399(6)

C(3)-C(4)

1.390(5)

C(3)-H(3)

0.9500

C(4)-C(5)

1.352(6)

C(4)-H(4)

0.9500

C(5)-C(6)

1.382(6)

C(5)-H(5)

0.9500

C(6)-C(7)

1.459(6)

C(7)-C(8)

1.403(6)

C(7)-C(16)

1.418(7)

C(8)-C(9)

1.383(7)

C(8)-H(8)

0.9500

C(9)-C(14)

1.394(8)

C(9)-C(10)

1.415(6)

C(10)-C(11)

1.324(8)

C(10)-H(10)

0.9500

C(11)-C(12)

1.378(8)

C(11)-H(11)

0.9500

C(12)-C(13)

1.424(7)

C(12)-H(12)

0.9500

C(13)-C(14)

1.441(7)

C(13)-H(13)

0.9500

C(14)-C(15)

1.439(7)

C(15)-C(16)

1.390(6)

C(15)-H(15)

0.9500

C(16)-C(17)

1.477(6)

C(17)-C(18)

1.383(6)

C(18)-C(19)

1.382(6)

C(18)-H(18)

0.9500

C(19)-C(20)

1.399(6)

C(19)-H(19)

0.9500

C(20)-H(20)

0.9500

C(21)-C(26)

1.413(5)

C(21)-C(22)

1.424(5)

C(22)-C(23)

1.386(5)

C(22)-C(27)

1.520(5)

C(23)-C(24)

1.379(5)

C(23)-H(23)

0.9500

C(24)-C(25)

1.359(5)

C(25)-C(26)

1.403(5)

C(25)-H(25)

0.9500

C(26)-C(28)

1.499(5)

C(27)-H(27A)

0.9800

C(27)-H(27B)

0.9800

C(27)-H(27C)

0.9800

C(28)-H(28A)

0.9800

C(28)-H(28B)

0.9800

C(28)-H(28C)

0.9800

C(29)-H(29A)

0.9800

C(29)-H(29B)

0.9800

C(29)-H(29C)

0.9800

C(30)-H(30A)

0.9800

C(30)-H(30B)

0.9800

C(30)-H(30C)

0.9800

C(31)-H(31A)

0.9800

C(31)-H(31B)

0.9800

C(31)-H(31C)

0.9800

C(32)-C(37)

1.407(5)

C(32)-C(33)

1.415(5)

C(33)-C(34)

1.390(5)

C(33)-C(38)

1.497(5)

C(34)-C(35)

1.383(5)

C(34)-H(34)

0.9500

C(35)-C(36)

1.386(5)

C(36)-C(37)

1.395(5)

C(36)-H(36)

0.9500

C(37)-C(39)

1.515(5)

C(38)-H(38A)

0.9800

C(38)-H(38B)

0.9800

C(38)-H(38C)

0.9800

C(39)-H(39A)

0.9800

C(39)-H(39B)

0.9800

C(39)-H(39C)

0.9800

C(40)-H(40A)

0.9800

C(40)-H(40B)

0.9800

C(40)-H(40C)

0.9800

C(41)-H(41A)

0.9800

C(41)-H(41B)

0.9800

C(41)-H(41C)

0.9800

C(42)-H(42A)

0.9800

C(42)-H(42B)

0.9800

C(42)-H(42C)

0.9800

N(61)-C(61)

1.326(5)

N(61)-C(62)

1.445(5)

N(61)-C(63)

1.452(6)

O(61)-C(61)

1.210(5)

C(61)-H(61)

0.9500

C(62)-H(62A)

0.9800

C(62)-H(62B)

0.9800

C(62)-H(62C)

0.9800

C(63)-H(63A)

0.9800

C(63)-H(63B)

0.9800

C(63)-H(63C)

0.9800

N(71)-C(71)

1.338(6)

N(71)-C(73)

1.454(5)

N(71)-C(72)

1.455(6)

O(71)-C(71)

1.231(5)

C(71)-H(71)

0.9500

C(72)-H(72A)

0.9800

C(72)-H(72B)

0.9800

C(72)-H(72C)

0.9800

C(73)-H(73A)

0.9800

C(73)-H(73B)

0.9800

C(73)-H(73C)

0.9800

N(81)-C(81)

1.325(5)

N(81)-C(83)

1.450(5)

N(81)-C(82)

1.454(5)

O(81)-C(81)

1.231(4)

C(81)-H(81)

0.9500

C(82)-H(82A)

0.9800

C(82)-H(82B)

0.9800

C(82)-H(82C)

0.9800

C(83)-H(83A)

0.9800

C(83)-H(83B)

0.9800

C(83)-H(83C)

0.9800

O(91)-H(91A)

1.0662

O(91)-H(91B)

0.8946

O(92)-H(92A)

0.8812

O(92)-H(92B)

0.8914

C(32)-Pt-C(21) 93.69(15)

C(32)-Pt-N(1) 171.86(15)

C(21)-Pt-N(1) 94.37(14)

C(32)-Pt-N(2) 93.47(14)

C(21)-Pt-N(2) 171.15(14)

N(1)-Pt-N(2) 78.61(14)

C(3)-N(1)-C(1) 118.8(4)

C(3)-N(1)-Pt 127.5(3)

C(1)-N(1)-Pt 113.7(3)

C(20)-N(2)-C(2) 118.5(4)

C(20)-N(2)-Pt 127.6(3)

C(2)-N(2)-Pt 113.6(3)

C(29)-N(3)-C(30) 107.5(3)

C(29)-N(3)-C(24) 110.3(3)

C(30)-N(3)-C(24) 113.0(3)

C(29)-N(3)-C(31) 109.4(3)

C(30)-N(3)-C(31) 107.0(3)

C(24)-N(3)-C(31) 109.6(3)

C(35)-N(4)-C(40) 109.9(3)

C(35)-N(4)-C(42) 109.9(3)

C(40)-N(4)-C(42) 109.6(3)

C(35)-N(4)-C(41) 112.5(3)

C(40)-N(4)-C(41) 107.8(3)

C(42)-N(4)-C(41) 107.2(3)

N(1)-C(1)-C(6) 121.2(4)

N(1)-C(1)-C(2) 116.9(4)

C(6)-C(1)-C(2) 121.9(4)

N(2)-C(2)-C(17) 123.0(4)

N(2)-C(2)-C(1) 116.3(4)

C(17)-C(2)-C(1) 120.7(4)

N(1)-C(3)-C(4) 121.9(4)

N(1)-C(3)-H(3) 119.0

C(4)-C(3)-H(3) 119.0

C(5)-C(4)-C(3) 119.9(5)

C(5)-C(4)-H(4) 120.0

C(3)-C(4)-H(4) 120.0

C(4)-C(5)-C(6) 120.0(4)

C(4)-C(5)-H(5) 120.0

C(6)-C(5)-H(5) 120.0

C(5)-C(6)-C(1) 118.0(4)

C(5)-C(6)-C(7) 124.6(4)

C(1)-C(6)-C(7) 117.4(5)

C(8)-C(7)-C(16) 118.9(5)

C(8)-C(7)-C(6) 119.5(5)

C(16)-C(7)-C(6) 121.5(4)

C(9)-C(8)-C(7) 121.9(6)

C(9)-C(8)-H(8) 119.1

C(7)-C(8)-H(8) 119.1

C(8)-C(9)-C(14) 119.2(5)

C(8)-C(9)-C(10) 122.2(6)

C(14)-C(9)-C(10) 118.7(6)

C(11)-C(10)-C(9) 121.6(7)

C(11)-C(10)-H(10) 119.2

C(9)-C(10)-H(10) 119.2

C(10)-C(11)-C(12) 121.4(7)

C(10)-C(11)-H(11) 119.3

C(12)-C(11)-H(11) 119.3

C(11)-C(12)-C(13) 121.4(6)

C(11)-C(12)-H(12) 119.3

C(13)-C(12)-H(12) 119.3

C(12)-C(13)-C(14) 116.1(6)

C(12)-C(13)-H(13) 121.9

C(14)-C(13)-H(13) 121.9

C(9)-C(14)-C(15) 120.7(5)

C(9)-C(14)-C(13) 120.8(5)

C(15)-C(14)-C(13) 118.4(6)

C(16)-C(15)-C(14) 118.8(5)

C(16)-C(15)-H(15) 120.6

C(14)-C(15)-H(15) 120.6

C(15)-C(16)-C(7) 120.5(5)

C(15)-C(16)-C(17) 120.2(5)

C(7)-C(16)-C(17) 119.3(4)

C(18)-C(17)-C(2) 116.8(4)

C(18)-C(17)-C(16) 124.1(4)

C(2)-C(17)-C(16) 119.1(5)

C(17)-C(18)-C(19) 121.0(4)

C(17)-C(18)-H(18) 119.5

C(19)-C(18)-H(18) 119.5

C(18)-C(19)-C(20) 118.4(5)

C(18)-C(19)-H(19) 120.8

C(20)-C(19)-H(19) 120.8

N(2)-C(20)-C(19) 122.4(4)

N(2)-C(20)-H(20) 118.8

C(19)-C(20)-H(20) 118.8

C(26)-C(21)-C(22) 115.9(4)

C(26)-C(21)-Pt 124.9(3)

C(22)-C(21)-Pt 119.1(3)

C(23)-C(22)-C(21) 121.4(3)

C(23)-C(22)-C(27) 117.1(3)

C(21)-C(22)-C(27) 121.5(4)

C(24)-C(23)-C(22) 120.6(4)

C(24)-C(23)-H(23) 119.7

C(22)-C(23)-H(23) 119.7

C(25)-C(24)-C(23) 120.2(4)

C(25)-C(24)-N(3) 121.7(3)

C(23)-C(24)-N(3) 118.1(3)

C(24)-C(25)-C(26) 120.5(4)

C(24)-C(25)-H(25) 119.7

C(26)-C(25)-H(25) 119.7

C(25)-C(26)-C(21) 121.4(4)

C(25)-C(26)-C(28) 117.1(3)

C(21)-C(26)-C(28) 121.5(4)

C(22)-C(27)-H(27A) 109.5

C(22)-C(27)-H(27B) 109.5

H(27A)-C(27)-H(27B) 109.5

C(22)-C(27)-H(27C) 109.5

H(27A)-C(27)-H(27C) 109.5

H(27B)-C(27)-H(27C) 109.5

C(26)-C(28)-H(28A) 109.5

C(26)-C(28)-H(28B) 109.5

H(28A)-C(28)-H(28B) 109.5

C(26)-C(28)-H(28C) 109.5

H(28A)-C(28)-H(28C) 109.5

H(28B)-C(28)-H(28C) 109.5

N(3)-C(29)-H(29A) 109.5

N(3)-C(29)-H(29B) 109.5

H(29A)-C(29)-H(29B) 109.5

N(3)-C(29)-H(29C) 109.5

H(29A)-C(29)-H(29C) 109.5

H(29B)-C(29)-H(29C) 109.5

N(3)-C(30)-H(30A) 109.5

N(3)-C(30)-H(30B) 109.5

H(30A)-C(30)-H(30B) 109.5

N(3)-C(30)-H(30C) 109.5

H(30A)-C(30)-H(30C) 109.5

H(30B)-C(30)-H(30C) 109.5

N(3)-C(31)-H(31A) 109.5

N(3)-C(31)-H(31B) 109.5

H(31A)-C(31)-H(31B) 109.5

N(3)-C(31)-H(31C) 109.5

H(31A)-C(31)-H(31C) 109.5

H(31B)-C(31)-H(31C) 109.5

C(37)-C(32)-C(33) 117.0(3)

C(37)-C(32)-Pt 119.3(3)

C(33)-C(32)-Pt 123.4(3)

C(34)-C(33)-C(32) 121.0(3)

C(34)-C(33)-C(38) 117.3(3)

C(32)-C(33)-C(38) 121.7(3)

C(35)-C(34)-C(33) 120.7(4)

C(35)-C(34)-H(34) 119.6

C(33)-C(34)-H(34) 119.6

C(34)-C(35)-C(36) 119.6(4)

C(34)-C(35)-N(4) 122.7(3)

C(36)-C(35)-N(4) 117.7(3)

C(35)-C(36)-C(37) 120.3(4)

C(35)-C(36)-H(36) 119.9

C(37)-C(36)-H(36) 119.9

C(36)-C(37)-C(32) 121.4(3)

C(36)-C(37)-C(39) 116.0(3)

C(32)-C(37)-C(39) 122.5(3)

C(33)-C(38)-H(38A) 109.5

C(33)-C(38)-H(38B) 109.5

H(38A)-C(38)-H(38B) 109.5

C(33)-C(38)-H(38C) 109.5

H(38A)-C(38)-H(38C) 109.5

H(38B)-C(38)-H(38C) 109.5

C(37)-C(39)-H(39A) 109.5

C(37)-C(39)-H(39B) 109.5

H(39A)-C(39)-H(39B) 109.5

C(37)-C(39)-H(39C) 109.5

H(39A)-C(39)-H(39C) 109.5

H(39B)-C(39)-H(39C) 109.5

N(4)-C(40)-H(40A) 109.5

N(4)-C(40)-H(40B) 109.5

H(40A)-C(40)-H(40B) 109.5

N(4)-C(40)-H(40C) 109.5

H(40A)-C(40)-H(40C) 109.5

H(40B)-C(40)-H(40C) 109.5

N(4)-C(41)-H(41A) 109.5

N(4)-C(41)-H(41B) 109.5

H(41A)-C(41)-H(41B) 109.5

N(4)-C(41)-H(41C) 109.5

H(41A)-C(41)-H(41C) 109.5

H(41B)-C(41)-H(41C) 109.5

N(4)-C(42)-H(42A) 109.5

N(4)-C(42)-H(42B) 109.5

H(42A)-C(42)-H(42B) 109.5

N(4)-C(42)-H(42C) 109.5

H(42A)-C(42)-H(42C) 109.5

H(42B)-C(42)-H(42C) 109.5

C(61)-N(61)-C(62) 121.4(4)

C(61)-N(61)-C(63) 121.7(4)

C(62)-N(61)-C(63) 116.8(4)

O(61)-C(61)-N(61) 125.5(5)

O(61)-C(61)-H(61) 117.3

N(61)-C(61)-H(61) 117.3

N(61)-C(62)-H(62A) 109.5

N(61)-C(62)-H(62B) 109.5

H(62A)-C(62)-H(62B) 109.5

N(61)-C(62)-H(62C) 109.5

H(62A)-C(62)-H(62C) 109.5

H(62B)-C(62)-H(62C) 109.5

N(61)-C(63)-H(63A) 109.5

N(61)-C(63)-H(63B) 109.5

H(63A)-C(63)-H(63B) 109.5

N(61)-C(63)-H(63C) 109.5

H(63A)-C(63)-H(63C) 109.5

H(63B)-C(63)-H(63C) 109.5

C(71)-N(71)-C(73) 121.2(4)

C(71)-N(71)-C(72) 123.4(4)

C(73)-N(71)-C(72) 115.4(4)

O(71)-C(71)-N(71) 124.8(5)

O(71)-C(71)-H(71) 117.6

N(71)-C(71)-H(71) 117.6

N(71)-C(72)-H(72A) 109.5

N(71)-C(72)-H(72B) 109.5

H(72A)-C(72)-H(72B) 109.5

N(71)-C(72)-H(72C) 109.5

H(72A)-C(72)-H(72C) 109.5

H(72B)-C(72)-H(72C) 109.5

N(71)-C(73)-H(73A) 109.5

N(71)-C(73)-H(73B) 109.5

H(73A)-C(73)-H(73B) 109.5

N(71)-C(73)-H(73C) 109.5

H(73A)-C(73)-H(73C) 109.5

H(73B)-C(73)-H(73C) 109.5

C(81)-N(81)-C(83) 122.5(3)

C(81)-N(81)-C(82) 120.3(3)

C(83)-N(81)-C(82) 117.2(3)

O(81)-C(81)-N(81) 126.0(4)

O(81)-C(81)-H(81) 117.0

N(81)-C(81)-H(81) 117.0

N(81)-C(82)-H(82A) 109.5

N(81)-C(82)-H(82B) 109.5

H(82A)-C(82)-H(82B) 109.5

N(81)-C(82)-H(82C) 109.5

H(82A)-C(82)-H(82C) 109.5

H(82B)-C(82)-H(82C) 109.5

N(81)-C(83)-H(83A) 109.5

N(81)-C(83)-H(83B) 109.5

H(83A)-C(83)-H(83B) 109.5

N(81)-C(83)-H(83C) 109.5

H(83A)-C(83)-H(83C) 109.5

H(83B)-C(83)-H(83C) 109.5

H(91A)-O(91)-H(91B) 120.4

H(92A)-O(92)-H(92B) 111.3

_______________________________________________________________________________

Table 5. Anisotropic displacement parameters (Å

2

x 10

4

) for DAV12 (CCDC 161166).

The anisotropic displacement factor exponent takes the form: -2

π

2

[ h

2

a*

2

U

11

+ ... + 2 h k

a* b* U

12

]

______________________________________________________________________________

U

11

U

22

U

33

U

23

U

13

U

12

______________________________________________________________________________

Pt

174(1)

284(1)

194(1)

73(1)

57(1)

119(1)

Cl(1)

597(9)

311(7)

632(8)

179(6)

348(7)

226(7)

Cl(2)

356(8)

1320(15)

380(7)

-33(9)

22(6)

273(9)

N(1)

230(20)

370(20)

240(19)

175(18)

138(16)

179(19)

N(2)

183(19)

340(20)

256(19)

72(18)

77(16)

119(18)

N(3)

234(19)

210(20)

310(20)

56(16)

53(16)

106(17)

N(4)

209(19)

210(20)

310(20)

40(16)

36(16)

81(16)

C(1)

250(20)

510(30)

210(20)

140(20)

139(19)

240(20)

C(2)

180(20)

510(30)

170(20)

70(20)

58(18)

170(20)

C(3)

270(30)

400(30)

350(30)

170(20)

190(20)

C(4)

420(30)

490(30)

500(30)

310(30)

270(30)

320(30)

C(5)

420(30)

630(40)

430(30)

350(30)

300(30)

400(30)

C(6)

280(30)

680(40)

220(20)

200(20)

160(20)

300(30)

C(7)

360(30)

790(40)

260(30)

200(30)

200(20)

400(30)

C(8)

390(30)

1080(50)

210(20)

250(30)

170(20)

490(30)

C(9)

430(30)

1200(60)

270(30)

210(30)

190(30)

540(40)

C(10)

470(30)

1470(60)

250(30)

130(30)

660(40)

C(11)

650(50)

1690(80)

380(40)

160(50)

240(30)

760(50)

C(12)

360(30)

1400(60)

190(30)

-100(40)

-60(20)

490(40)

C(13)

540(40)

1490(60)

350(30)

-210(40)

20(30)

650(40)

C(14)

300(30)

1310(60)

140(20)

-70(30)

-10(20)

480(40)

C(15)

360(30)

900(40)

320(30)

-90(30)

20(20)

390(30)

C(16)

290(30)

880(40)

170(20)

30(30)

60(20)

360(30)

C(17)

250(30)

550(40)

250(20)

20(20)

80(20)

200(30)

C(18)

160(20)

690(40)

330(30)

-90(30)

-20(20)

130(30)

C(19)

260(30)

430(30)

470(30)

-30(30)

20(20)

60(20)

C(20)

220(20)

460(30)

320(30)

20(20)

140(20)

C(21)

200(20)

240(20)

57(18)

79(18)

140(19)

C(22)

200(20)

250(20)

190(20)

62(18)

49(17)

130(20)

C(23)

220(20)

260(30)

260(20)

82(19)

102(19)

140(20)

C(24)

200(20)

210(20)

250(20)

41(19)

38(18)

110(20)

C(25)

220(20)

320(30)

240(20)

30(20)

63(19)

180(20)

C(26)

220(20)

270(30)

210(20)

93(19)

114(18)

180(20)

C(27)

250(20)

330(30)

250(20)

50(20)

130(20)

100(20)

C(28)

330(30)

190(20)

94(19)

118(19)

150(20)

C(29)

420(30)

250(30)

480(30)

120(20)

10(20)

120(20)

C(30)

350(30)

280(30)

290(20)

-30(20)

0(20)

100(20)

C(31)

250(30)

360(30)

510(30)

10(20)

100(20)

C(32)

160(20)

190(20)

170(20)

27(18)

0(17)

35(18)

C(33)

150(20)

220(20)

132(19)

-43(17)

-24(16)

50(18)

C(34)

140(20)

280(30)

220(20)

-33(19)

33(17)

67(19)

C(35)

160(20)

190(20)

250(20)

12(18)

-13(18)

102(19)

C(36)

170(20)

230(20)

220(20)

54(19)

34(18)

31(19)

C(37)

150(20)

220(20)

200(20)

24(18)

28(17)

61(18)

C(38)

230(20)

280(30)

220(20)

15(19)

60(18)

110(20)

C(39)

220(20)

290(30)

280(20)

70(20)

93(19)

110(20)

C(40)

310(30)

280(30)

330(30)

70(20)

-30(20)

140(20)

C(41)

270(30)

280(30)

510(30)

100(20)

110(20)

170(20)

C(42)

220(20)

200(30)

490(30)

50(20)

70(20)

40(20)

N(61)

310(20)

380(30)

340(20)

100(20)

53(18)

160(20)

O(61)

1450(40)

820(30)

480(20)

60(20)

110(20)

920(30)

C(61)

480(30)

620(40)

410(30)

150(30)

90(30)

370(30)

C(62)

430(30)

460(30)

350(30)

90(20)

240(30)

C(63)

610(40)

400(40)

440(30)

50(30)

-60(30)

100(30)

N(71)

360(20)

300(20)

550(30)

-40(20)

0(20)

120(20)

O(71)

710(30)

740(30)

660(30)

-50(20)

-250(20)

300(20)

C(71)

510(40)

370(30)

540(40)

10(30)

-40(30)

120(30)

C(72)

390(30)

440(40)

930(40)

-240(30)

20(30)

180(30)

C(73)

420(30)

360(30)

430(30)

-30(20)

10(20)

150(30)

N(81)

190(18)

210(20)

255(18)

36(16)

76(15)

87(16)

O(81)

291(17)

241(18)

381(17)

70(15)

59(14)

118(15)

C(81)

170(20)

290(30)

260(20)

-20(20)

10(18)

60(20)

C(82)

250(20)

300(30)

260(20)

-10(20)

60(20)

90(20)

C(83)

270(20)

270(30)

320(20)

40(20)

70(20)

130(20)

O(91)

860(30)

1860(50)

690(30)

-70(30)

50(20)

1000(40)

O(92)

860(40)

940(40)

1640(50)

250(40)

0(30)

240(30)

______________________________________________________________________________

Table 6. Hydrogen coordinates ( x 10

4

) and isotropic displacement parameters (Å

2

x 10

3

)

for DAV12 (CCDC 161166).

________________________________________________________________________________

x

y

z

U

iso

________________________________________________________________________________

H(3) 9562

11613

6916 37

H(4) 8482

12414

6000 47

H(5) 6778

11562

4765 47

H(8) 5322

10730

3664 58

H(10) 3566

10604 2343 77

H(11)

1832 9695 1220 96

H(12)

1057 8028 1068 77

H(13)

2126 7208 2058 90

H(15)

3898 7341 3408 60

H(18)

4835 6729 4386 51

H(19)

6022 6105 5462 52

H(20)

7832 7178 6548 41

H(23) 13130 12346 7032 27

H(25) 12772 11966 9581 29

H(27A) 10481 11039 5713 41

H(27B) 11029 10225 5821 41

H(27C) 11869 11306 5732 41

H(28A) 11331 10619 9863 40

H(28B)

10530 9702 9080 40

H(28C) 10048 10537 9174 40

H(29A) 13404 14128 8483 62

H(29B) 13857 13897 7641 62

H(29C) 14826 14607 8554 62

H(30A) 15358 14014 9990 50

H(30B)

14729 12891 10083

50

H(30C) 13945 13543 9947 50

H(31A) 15131 12940 7855 57

H(31B) 15426 12508 8812 57

H(31C) 16051 13646 8786 57

H(34)

11809 7350 7551 27

H(36)

9355 6831 8982 27

H(38A)

12215 8571 6691 37

H(38B)

11862 9462 6873 37

H(38C)

10960 8597 6057 37

H(39A)

7589 7582 8030 38

H(39B)

8419 8707 8363 38

H(39C)

8431 7944 9087 38

H(40A)

12181 7019 9909 49

H(40B) 11685 5895 10023 49

H(40C) 10847 6485 10026 49

H(41A)

11491 5770 7682 50

H(41B)

11987 5415 8645 50

H(41C)

12591 6527 8507 50

H(42A)

9210 5325 8804 48

H(42B)

9992 4707 8714 48

H(42C)

9391 5112 7822 48

H(61)

3386 6840 5730 56

H(62A)

4912 7168 8048 60

H(62B)

5498 6408 7923 60

H(62C)

4193 6048 8105 60

H(63A)

3270 4901 6542 84

H(63B)

4621 5297 6440 84

H(63C)

3527 5404 5652 84

H(71)

9958 5838 3559 64

H(72A)

8121 6709 4359 94

H(72B)

9216 7279 5280 94

H(72C)

8303 6192 5274 94

H(73A)

10947 5907 5061 64

H(73B)

10178 5822 5778 64

H(73C)

11086 6861 5645 64

H(81)

4671 8832 8492 31

H(82A)

2210 9039 9337 41

H(82B) 3290 9959 10013 41

H(82C) 3259 8899 10144 41

H(83A) 4451 10206 8115 42

H(83B) 4532 10842 9011 42

H(83C) 3242 10287 8234 42

H(91A)

7008 4964 6935 50

H(91B)

6653 5199 7905 50

H(92A) 8849 6332 886 50

H(92B)

9154 6489 1900 50

________________________________________________________________________________

Table 7. Hydrogen bonds for DAV12 (CCDC 161166) [Å and °].

____________________________________________________________________________

D-H...A d(D-H)

d(H...A)

d(D...A)

<(DHA)

____________________________________________________________________________

O(91)-H(91B)...Cl(1) 0.89 2.42 3.294(4) 164.2

O(91)-H(91A)...Cl(2) 1.07 2.08 3.145(4) 174.9

O(92)-H(92A)...Cl(1)#1 0.88

2.20 3.084(5) 178.2

O(92)-H(92B)...O(71) 0.89 2.02 2.907(7) 178.0

____________________________________________________________________________

Symmetry transformations used to generate equivalent atoms:

#1 x,y,z-1