# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Vadim Kukushkin'
_publ_contact_author_email       KUKUSHKIN@VK2100.SPB.EDU

_publ_section_title              
;
One-end nucleophilic addition of di- and triamines to
PtIV-coordinated nitriles as an entry to (amidine)PtIV
complexes bearing pendant
;
loop_
_publ_author_name
'Vadim Kukushkin'
'Nadezhda A Bokach'
'Alexander V. Gribanov'
'Nina P. Konovalova'
;
Y.E.Moskalenko
;
'Yu Wang.'

data_ic12569
_database_code_depnum_ccdc_archive 'CCDC 762226'
#TrackingRef 'ic12569.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 Cl4 N12 O16 Pt'
_chemical_formula_weight         1117.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9708(6)
_cell_length_b                   11.5590(7)
_cell_length_c                   11.5958(7)
_cell_angle_alpha                61.7230(10)
_cell_angle_beta                 80.4640(10)
_cell_angle_gamma                78.1800(10)
_cell_volume                     1033.18(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5552
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            orange-yello
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             558
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13422
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4739
_reflns_number_gt                4733
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR 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^ > 2sigma(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.1434P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4733
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.0000 0.0000 0.0000 0.01638(6) Uani 1 2 d S . .
Cl1 Cl -0.04028(10) 0.12597(8) 0.11200(8) 0.02813(17) Uani 1 1 d . . .
Cl2 Cl -0.22123(9) -0.09049(8) 0.10521(8) 0.02975(17) Uani 1 1 d . . .
N1 N 0.1120(3) -0.1607(3) 0.1451(2) 0.0213(5) Uani 1 1 d . . .
H1 H 0.0823 -0.2357 0.1627 0.026 Uiso 1 1 calc R . .
N2 N 0.2774(3) -0.0753(3) 0.2057(3) 0.0258(6) Uani 1 1 d . . .
H2 H 0.2442 0.0031 0.1431 0.031 Uiso 1 1 calc R . .
N3 N 0.2042(3) -0.0553(3) 0.4564(3) 0.0268(6) Uani 1 1 d . . .
H3A H 0.1283 -0.0607 0.4166 0.040 Uiso 1 1 calc R . .
H3B H 0.1668 -0.0026 0.4962 0.040 Uiso 1 1 calc R . .
H3C H 0.2403 -0.1380 0.5176 0.040 Uiso 1 1 calc R . .
C1 C 0.2186(4) -0.1771(3) 0.2182(3) 0.0223(6) Uani 1 1 d . . .
C2 C 0.2760(4) -0.3162(3) 0.3164(3) 0.0282(7) Uani 1 1 d . . .
H2A H 0.2042 -0.3764 0.3285 0.034 Uiso 1 1 calc R . .
H2B H 0.2796 -0.3182 0.4022 0.034 Uiso 1 1 calc R . .
C3 C 0.4351(5) -0.3655(4) 0.2714(5) 0.0440(10) Uani 1 1 d . . .
H3D H 0.4324 -0.3612 0.1853 0.066 Uiso 1 1 calc R . .
H3E H 0.4671 -0.4575 0.3352 0.066 Uiso 1 1 calc R . .
H3F H 0.5077 -0.3095 0.2649 0.066 Uiso 1 1 calc R . .
C4 C 0.3915(4) -0.0787(3) 0.2842(3) 0.0253(7) Uani 1 1 d . . .
H4A H 0.4824 -0.0436 0.2260 0.030 Uiso 1 1 calc R . .
H4B H 0.4238 -0.1718 0.3482 0.030 Uiso 1 1 calc R . .
C5 C 0.3297(4) 0.0021(3) 0.3569(3) 0.0255(7) Uani 1 1 d . . .
H5A H 0.4131 0.0060 0.4007 0.031 Uiso 1 1 calc R . .
H5B H 0.2916 0.0940 0.2934 0.031 Uiso 1 1 calc R . .
O1 O 0.2747(3) -0.3136(2) 0.6204(2) 0.0341(6) Uani 1 1 d . . .
O2 O 0.3738(3) -0.1409(2) 0.6750(3) 0.0363(6) Uani 1 1 d . . .
O3 O 0.4765(3) -0.2256(3) 0.8583(3) 0.0349(6) Uani 1 1 d . . .
O4 O 0.2964(3) -0.5881(3) 1.2283(3) 0.0392(6) Uani 1 1 d . . .
O5 O 0.1362(3) -0.6961(2) 1.2113(3) 0.0379(6) Uani 1 1 d . . .
O6 O 0.0017(3) -0.5809(2) 0.7768(3) 0.0384(6) Uani 1 1 d . . .
O7 O 0.1957(3) -0.5346(3) 0.6321(3) 0.0425(7) Uani 1 1 d . . .
N4 N 0.3958(3) -0.2312(3) 0.7851(3) 0.0258(6) Uani 1 1 d . . .
N6 N 0.1263(3) -0.5396(3) 0.7336(3) 0.0292(6) Uani 1 1 d . . .
N5 N 0.2221(3) -0.6108(3) 1.1628(3) 0.0298(6) Uani 1 1 d . . .
C6 C 0.2660(4) -0.3781(3) 0.7422(3) 0.0245(6) Uani 1 1 d . . .
C7 C 0.3228(4) -0.3491(3) 0.8327(3) 0.0241(6) Uani 1 1 d . . .
C8 C 0.3121(4) -0.4247(3) 0.9668(3) 0.0260(7) Uani 1 1 d . . .
H8 H 0.3560 -0.4019 1.0211 0.031 Uiso 1 1 calc R . .
C9 C 0.2372(4) -0.5337(3) 1.0216(3) 0.0246(6) Uani 1 1 d . . .
C10 C 0.1737(4) -0.5698(3) 0.9447(3) 0.0254(7) Uani 1 1 d . . .
H10 H 0.1189 -0.6434 0.9835 0.030 Uiso 1 1 calc R . .
C11 C 0.1918(4) -0.4969(3) 0.8115(3) 0.0246(6) Uani 1 1 d . . .
O8 O -0.0783(3) -0.0998(3) 0.4080(2) 0.0316(5) Uani 1 1 d . . .
H8A H -0.1049 -0.0561 0.3308 0.047 Uiso 1 1 calc R . .
C12 C -0.1169(5) -0.2405(5) 0.4666(5) 0.0576(13) Uani 1 1 d . . .
H12A H -0.0599 -0.2840 0.4133 0.069 Uiso 1 1 calc R . .
H12B H -0.0827 -0.2921 0.5566 0.069 Uiso 1 1 calc R . .
C13 C -0.2796(6) -0.2432(6) 0.4719(5) 0.0625(14) Uani 1 1 d . . .
H13A H -0.3141 -0.1927 0.3830 0.094 Uiso 1 1 calc R . .
H13B H -0.3363 -0.2035 0.5274 0.094 Uiso 1 1 calc R . .
H13C H -0.2979 -0.3354 0.5088 0.094 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.01649(9) 0.01652(9) 0.01518(9) -0.00684(6) 0.00038(6) -0.00272(6)
Cl1 0.0368(4) 0.0245(4) 0.0251(4) -0.0143(3) -0.0028(3) -0.0006(3)
Cl2 0.0222(4) 0.0329(4) 0.0260(4) -0.0060(3) 0.0020(3) -0.0091(3)
N1 0.0222(13) 0.0189(12) 0.0210(13) -0.0069(10) -0.0031(10) -0.0040(10)
N2 0.0313(15) 0.0199(13) 0.0240(14) -0.0059(11) -0.0080(11) -0.0054(11)
N3 0.0248(14) 0.0280(14) 0.0301(15) -0.0145(12) -0.0010(11) -0.0066(11)
C1 0.0207(15) 0.0215(15) 0.0218(15) -0.0092(13) 0.0023(12) -0.0020(12)
C2 0.0288(17) 0.0208(15) 0.0324(18) -0.0079(14) -0.0095(14) -0.0032(13)
C3 0.039(2) 0.037(2) 0.065(3) -0.031(2) -0.020(2) 0.0096(17)
C4 0.0210(15) 0.0295(17) 0.0286(17) -0.0149(14) -0.0023(13) -0.0057(13)
C5 0.0243(16) 0.0228(15) 0.0287(17) -0.0100(13) -0.0015(13) -0.0071(13)
O1 0.0512(16) 0.0268(12) 0.0242(12) -0.0101(10) 0.0009(11) -0.0126(11)
O2 0.0408(15) 0.0274(13) 0.0355(14) -0.0041(11) -0.0089(11) -0.0161(11)
O3 0.0358(14) 0.0356(14) 0.0374(14) -0.0157(12) -0.0060(11) -0.0140(11)
O4 0.0432(16) 0.0413(15) 0.0305(14) -0.0123(12) -0.0080(12) -0.0071(12)
O5 0.0442(15) 0.0272(13) 0.0324(14) -0.0048(11) -0.0003(12) -0.0091(11)
O6 0.0374(15) 0.0287(13) 0.0521(17) -0.0170(12) -0.0093(12) -0.0097(11)
O7 0.0574(18) 0.0450(16) 0.0382(15) -0.0276(13) -0.0001(13) -0.0154(14)
N4 0.0217(13) 0.0232(13) 0.0329(15) -0.0127(12) -0.0011(11) -0.0057(11)
N6 0.0336(16) 0.0188(13) 0.0358(16) -0.0113(12) -0.0102(13) -0.0021(12)
N5 0.0299(15) 0.0240(14) 0.0285(15) -0.0081(12) -0.0023(12) 0.0004(12)
C6 0.0241(16) 0.0208(15) 0.0275(17) -0.0113(13) -0.0010(13) -0.0013(12)
C7 0.0200(15) 0.0201(15) 0.0314(17) -0.0108(13) -0.0001(13) -0.0051(12)
C8 0.0216(15) 0.0270(16) 0.0303(17) -0.0147(14) -0.0046(13) 0.0004(13)
C9 0.0234(16) 0.0211(15) 0.0235(16) -0.0068(13) -0.0012(12) -0.0004(12)
C10 0.0221(15) 0.0177(14) 0.0336(18) -0.0098(13) -0.0012(13) -0.0025(12)
C11 0.0234(16) 0.0215(15) 0.0307(17) -0.0131(13) -0.0023(13) -0.0037(12)
O8 0.0312(13) 0.0387(14) 0.0245(12) -0.0131(11) -0.0003(10) -0.0096(11)
C12 0.047(3) 0.083(4) 0.047(3) -0.036(3) -0.005(2) 0.001(2)
C13 0.064(3) 0.102(4) 0.034(2) -0.033(3) 0.010(2) -0.044(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually 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.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1 2.031(2) . ?
Pt N1 2.031(2) 2 ?
Pt Cl1 2.3148(8) 2 ?
Pt Cl1 2.3148(8) . ?
Pt Cl2 2.3153(8) . ?
Pt Cl2 2.3153(8) 2 ?
N1 C1 1.308(4) . ?
N2 C1 1.324(4) . ?
N2 C4 1.462(4) . ?
N3 C5 1.480(4) . ?
C1 C2 1.506(4) . ?
C2 C3 1.528(5) . ?
C4 C5 1.506(5) . ?
O1 C6 1.244(4) . ?
O2 N4 1.223(4) . ?
O3 N4 1.234(4) . ?
O4 N5 1.233(4) . ?
O5 N5 1.235(4) . ?
O6 N6 1.239(4) . ?
O7 N6 1.217(4) . ?
N4 C7 1.457(4) . ?
N6 C11 1.457(4) . ?
N5 C9 1.444(4) . ?
C6 C7 1.433(5) . ?
C6 C11 1.458(4) . ?
C7 C8 1.375(5) . ?
C8 C9 1.374(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.364(5) . ?
O8 C12 1.527(6) . ?
C12 C13 1.457(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt N1 180.0(3) . 2 ?
N1 Pt Cl1 86.21(7) . 2 ?
N1 Pt Cl1 93.79(7) 2 2 ?
N1 Pt Cl1 93.79(7) . . ?
N1 Pt Cl1 86.21(7) 2 . ?
Cl1 Pt Cl1 180.00(5) 2 . ?
N1 Pt Cl2 86.55(7) . . ?
N1 Pt Cl2 93.45(7) 2 . ?
Cl1 Pt Cl2 89.59(3) 2 . ?
Cl1 Pt Cl2 90.41(3) . . ?
N1 Pt Cl2 93.45(7) . 2 ?
N1 Pt Cl2 86.55(7) 2 2 ?
Cl1 Pt Cl2 90.41(3) 2 2 ?
Cl1 Pt Cl2 89.59(3) . 2 ?
Cl2 Pt Cl2 180.00(7) . 2 ?
C1 N1 Pt 134.1(2) . . ?
C1 N2 C4 127.2(3) . . ?
N1 C1 N2 121.5(3) . . ?
N1 C1 C2 118.3(3) . . ?
N2 C1 C2 120.2(3) . . ?
C1 C2 C3 111.4(3) . . ?
N2 C4 C5 111.6(3) . . ?
N3 C5 C4 111.5(3) . . ?
O2 N4 O3 122.3(3) . . ?
O2 N4 C7 119.0(3) . . ?
O3 N4 C7 118.6(3) . . ?
O7 N6 O6 123.7(3) . . ?
O7 N6 C11 119.4(3) . . ?
O6 N6 C11 116.8(3) . . ?
O4 N5 O5 123.5(3) . . ?
O4 N5 C9 118.0(3) . . ?
O5 N5 C9 118.4(3) . . ?
O1 C6 C7 126.8(3) . . ?
O1 C6 C11 122.2(3) . . ?
C7 C6 C11 111.0(3) . . ?
C8 C7 C6 124.6(3) . . ?
C8 C7 N4 115.0(3) . . ?
C6 C7 N4 120.4(3) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 N5 119.2(3) . . ?
C10 C9 N5 119.3(3) . . ?
C11 C10 C9 118.2(3) . . ?
C10 C11 N6 116.7(3) . . ?
C10 C11 C6 125.4(3) . . ?
N6 C11 C6 117.9(3) . . ?
C13 C12 O8 112.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.113