# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'cis-diamminetetrachloroplatinum(IV) tris(dimethylformamide)' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl4 H6 N2 Pt, 3(C3 H7 N O)'
_chemical_formula_sum            'C9 H27 Cl4 N5 O3 Pt'
_chemical_formula_weight         590.25

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0850(4)
_cell_length_b                   12.9560(5)
_cell_length_c                   16.0513(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9180(10)
_cell_angle_gamma                90.00
_cell_volume                     2026.59(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5046
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    7.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3167
_exptl_absorpt_correction_T_max  0.6629
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            40197
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         28.33
_reflns_number_total             5046
_reflns_number_gt                4790
_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 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0134P)²+1.2400P] where P=(Fo²+2Fc²)/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         5046
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0305
_refine_ls_wR_factor_gt          0.0301
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt 0.702410(6) 0.743105(4) 0.789254(4) 0.01067(2) Uani 1 1 d . . .
Cl1 Cl 0.68548(4) 0.71881(3) 0.92919(3) 0.01636(8) Uani 1 1 d . . .
Cl2 Cl 0.69571(4) 0.76471(3) 0.64478(3) 0.01696(8) Uani 1 1 d . . .
Cl3 Cl 0.83940(4) 0.88819(3) 0.82753(3) 0.01996(8) Uani 1 1 d . . .
Cl4 Cl 0.89158(4) 0.63497(3) 0.80867(3) 0.01947(8) Uani 1 1 d . . .
N1 N 0.58220(14) 0.61453(10) 0.75645(9) 0.0147(3) Uani 1 1 d . . .
H1A H 0.4931 0.6313 0.7521 0.022 Uiso 1 1 calc R . .
H1B H 0.6097 0.5653 0.7977 0.022 Uiso 1 1 calc R . .
H1C H 0.5904 0.5899 0.7049 0.022 Uiso 1 1 calc R . .
N2 N 0.53557(14) 0.83812(10) 0.77285(9) 0.0142(3) Uani 1 1 d . . .
H2A H 0.5208 0.8709 0.7211 0.021 Uiso 1 1 calc R . .
H2B H 0.5513 0.8858 0.8160 0.021 Uiso 1 1 calc R . .
H2C H 0.4604 0.8000 0.7742 0.021 Uiso 1 1 calc R . .
O1S O 0.55944(13) 1.00058(9) 0.90039(8) 0.0197(3) Uani 1 1 d . . .
N1S N 0.69298(15) 1.06243(12) 1.02739(10) 0.0186(3) Uani 1 1 d . . .
C11S C 0.6486(2) 1.16922(14) 1.01104(13) 0.0255(4) Uani 1 1 d . . .
H11A H 0.5926 1.1759 0.9516 0.038 Uiso 1 1 calc R . .
H11B H 0.7292 1.2141 1.0196 0.038 Uiso 1 1 calc R . .
H11C H 0.5943 1.1894 1.0510 0.038 Uiso 1 1 calc R . .
C12S C 0.7787(2) 1.03867(16) 1.11306(13) 0.0278(4) Uani 1 1 d . . .
H12A H 0.7316 1.0602 1.1565 0.042 Uiso 1 1 calc R . .
H12B H 0.8661 1.0756 1.1224 0.042 Uiso 1 1 calc R . .
H12C H 0.7961 0.9642 1.1179 0.042 Uiso 1 1 calc R . .
C13S C 0.64169(17) 0.98775(13) 0.97138(11) 0.0167(3) Uani 1 1 d . . .
H13S H 0.6706 0.9191 0.9872 0.020 Uiso 1 1 calc R . .
O2S O 1.31472(12) 0.69268(10) 0.73328(8) 0.0214(3) Uani 1 1 d . . .
N2S N 1.11000(15) 0.72071(12) 0.63717(10) 0.0195(3) Uani 1 1 d . . .
C21S C 1.0845(2) 0.81635(16) 0.67844(15) 0.0314(5) Uani 1 1 d . . .
H21A H 1.1342 0.8149 0.7395 0.047 Uiso 1 1 calc R . .
H21B H 0.9860 0.8234 0.6732 0.047 Uiso 1 1 calc R . .
H21C H 1.1163 0.8751 0.6503 0.047 Uiso 1 1 calc R . .
C22S C 1.0088(2) 0.6886(2) 0.55930(14) 0.0355(5) Uani 1 1 d . . .
H22A H 1.0070 0.7384 0.5131 0.053 Uiso 1 1 calc R . .
H22B H 0.9180 0.6855 0.5707 0.053 Uiso 1 1 calc R . .
H22C H 1.0332 0.6203 0.5417 0.053 Uiso 1 1 calc R . .
C23S C 1.22221(17) 0.66688(13) 0.66947(12) 0.0184(3) Uani 1 1 d . . .
H23S H 1.2331 0.6037 0.6419 0.022 Uiso 1 1 calc R . .
O3S O 0.60655(13) 1.05726(9) 0.37665(8) 0.0202(3) Uani 1 1 d . . .
N3S N 0.71005(15) 1.05296(11) 0.52062(10) 0.0166(3) Uani 1 1 d . . .
C31S C 0.83929(18) 1.01135(15) 0.51131(13) 0.0242(4) Uani 1 1 d . . .
H31A H 0.8327 0.9988 0.4502 0.036 Uiso 1 1 calc R . .
H31B H 0.8592 0.9463 0.5433 0.036 Uiso 1 1 calc R . .
H31C H 0.9131 1.0609 0.5342 0.036 Uiso 1 1 calc R . .
C32S C 0.7016(2) 1.07536(15) 0.60822(11) 0.0235(4) Uani 1 1 d . . .
H32A H 0.6114 1.1046 0.6065 0.035 Uiso 1 1 calc R . .
H32B H 0.7733 1.1250 0.6350 0.035 Uiso 1 1 calc R . .
H32C H 0.7146 1.0115 0.6420 0.035 Uiso 1 1 calc R . .
C33S C 0.60655(18) 1.07316(12) 0.45288(11) 0.0166(3) Uani 1 1 d . . .
H33S H 0.5259 1.1021 0.4635 0.020 Uiso 1 1 calc R . .


_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
Pt1 N2 2.0464(13) . ?
Pt1 N1 2.0477(13) . ?
Pt1 Cl1 2.3176(4) . ?
Pt1 Cl2 2.3195(4) . ?
Pt1 Cl3 2.3200(4) . ?
Pt1 Cl4 2.3224(4) . ?
O1S C13S 1.236(2) . ?
N1S C13S 1.331(2) . ?
N1S C12S 1.456(2) . ?
N1S C11S 1.457(2) . ?
O2S C23S 1.241(2) . ?
N2S C23S 1.317(2) . ?
N2S C22S 1.456(2) . ?
N2S C21S 1.459(2) . ?
O3S C33S 1.241(2) . ?
N3S C33S 1.325(2) . ?
N3S C31S 1.453(2) . ?
N3S C32S 1.459(2) . ?

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
N2 Pt1 N1 92.49(5) . . ?
N2 Pt1 Cl1 86.74(4) . . ?
N1 Pt1 Cl1 87.26(4) . . ?
N2 Pt1 Cl2 89.28(4) . . ?
N1 Pt1 Cl2 88.75(4) . . ?
Cl1 Pt1 Cl2 174.234(15) . . ?
N2 Pt1 Cl3 87.74(4) . . ?
N1 Pt1 Cl3 179.53(4) . . ?
Cl1 Pt1 Cl3 92.340(15) . . ?
Cl2 Pt1 Cl3 91.667(15) . . ?
N2 Pt1 Cl4 179.65(4) . . ?
N1 Pt1 Cl4 87.44(4) . . ?
Cl1 Pt1 Cl4 92.920(15) . . ?
Cl2 Pt1 Cl4 91.058(15) . . ?
Cl3 Pt1 Cl4 92.328(15) . . ?
C13S N1S C12S 121.13(15) . . ?
C13S N1S C11S 121.37(15) . . ?
C12S N1S C11S 116.80(15) . . ?
O1S C13S N1S 125.22(16) . . ?
C23S N2S C22S 121.89(17) . . ?
C23S N2S C21S 120.34(16) . . ?
C22S N2S C21S 117.77(16) . . ?
O2S C23S N2S 124.74(17) . . ?
C33S N3S C31S 121.78(16) . . ?
C33S N3S C32S 121.49(15) . . ?
C31S N3S C32S 116.68(15) . . ?
O3S C33S N3S 125.20(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.074

_database_code_depnum_ccdc_archive 'CCDC 1022055'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'cis,cis,trans-diamminedichlorodiiodoplatinum(IV) dimethylformamide' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H27 Cl2 I2 N5 O3 Pt'
_chemical_formula_weight         773.15

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'
I I -0.4742 1.8119 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.974(3)
_cell_length_b                   12.4000(14)
_cell_length_c                   17.573(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.003(2)
_cell_angle_gamma                90.00
_cell_volume                     4439.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.95

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    9.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2032
_exptl_absorpt_correction_T_max  0.7666
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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_reflns_number            88414
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.97
_reflns_number_total             11675
_reflns_number_gt                10487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0284P)²+14.1435P] where P=(Fo²+2Fc²)/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         11675
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt 0.383965(7) 0.231162(12) 0.178136(9) 0.01544(4) Uani 1 1 d . . .
I11 I 0.374122(15) 0.27640(2) 0.321175(17) 0.02718(7) Uani 1 1 d . . .
I12 I 0.399919(15) 0.19173(2) 0.037403(16) 0.02486(6) Uani 1 1 d . . .
Cl12 Cl 0.28913(5) 0.12064(8) 0.14129(6) 0.02273(19) Uani 1 1 d . . .
Cl11 Cl 0.32286(5) 0.38283(8) 0.11807(7) 0.0272(2) Uani 1 1 d . . .
N11 N 0.46751(17) 0.3240(3) 0.2121(2) 0.0214(7) Uani 1 1 d . . .
H11A H 0.4718 0.3621 0.2581 0.032 Uiso 1 1 calc R . .
H11B H 0.4646 0.3704 0.1707 0.032 Uiso 1 1 calc R . .
H11C H 0.5031 0.2806 0.2225 0.032 Uiso 1 1 calc R . .
N11S N 0.17156(18) 0.2171(3) 0.3757(2) 0.0224(7) Uani 1 1 d . . .
N12 N 0.43731(17) 0.0948(3) 0.2283(2) 0.0196(7) Uani 1 1 d . . .
H12A H 0.4809 0.1094 0.2444 0.029 Uiso 1 1 calc R . .
H12B H 0.4263 0.0411 0.1902 0.029 Uiso 1 1 calc R . .
H12C H 0.4283 0.0735 0.2726 0.029 Uiso 1 1 calc R . .
C11S C 0.1086(2) 0.1993(4) 0.3385(3) 0.0308(10) Uani 1 1 d . . .
H11S H 0.0796 0.2577 0.3347 0.037 Uiso 1 1 calc R . .
O11S O 0.08384(16) 0.1114(3) 0.3074(2) 0.0338(8) Uani 1 1 d . . .
C12S C 0.2196(3) 0.1332(4) 0.3828(4) 0.0394(12) Uani 1 1 d . . .
H19A H 0.1968 0.0650 0.3621 0.059 Uiso 1 1 calc R . .
H19B H 0.2484 0.1247 0.4405 0.059 Uiso 1 1 calc R . .
H19C H 0.2458 0.1534 0.3505 0.059 Uiso 1 1 calc R . .
C13S C 0.1978(3) 0.3222(4) 0.4096(4) 0.0424(13) Uani 1 1 d . . .
H13A H 0.1616 0.3730 0.4002 0.064 Uiso 1 1 calc R . .
H13B H 0.2267 0.3488 0.3828 0.064 Uiso 1 1 calc R . .
H13C H 0.2228 0.3152 0.4687 0.064 Uiso 1 1 calc R . .
Pt2 Pt 0.111733(7) 0.754010(11) 0.289696(9) 0.01582(4) Uani 1 1 d . . .
I21 I 0.067147(15) 0.68836(2) 0.133630(17) 0.02670(7) Uani 1 1 d . . .
I22 I 0.154460(19) 0.82162(2) 0.443637(18) 0.03531(8) Uani 1 1 d . . .
Cl21 Cl 0.17890(5) 0.60242(8) 0.32737(7) 0.0268(2) Uani 1 1 d . . .
Cl22 Cl 0.19121(5) 0.85887(8) 0.26808(7) 0.0272(2) Uani 1 1 d . . .
O21S O 0.04171(18) 0.4576(3) 0.4007(2) 0.0358(8) Uani 1 1 d . . .
N21 N 0.05104(16) 0.8871(3) 0.2592(2) 0.0188(6) Uani 1 1 d . . .
H21A H 0.0314 0.8920 0.2036 0.028 Uiso 1 1 calc R . .
H21B H 0.0751 0.9476 0.2793 0.028 Uiso 1 1 calc R . .
H21C H 0.0198 0.8802 0.2812 0.028 Uiso 1 1 calc R . .
N21S N 0.10105(19) 0.4608(3) 0.5387(2) 0.0251(8) Uani 1 1 d . . .
N22 N 0.04105(18) 0.6645(3) 0.3111(2) 0.0223(7) Uani 1 1 d . . .
H22A H 0.0233 0.7041 0.3412 0.033 Uiso 1 1 calc R . .
H22B H 0.0595 0.6037 0.3392 0.033 Uiso 1 1 calc R . .
H22C H 0.0090 0.6462 0.2624 0.033 Uiso 1 1 calc R . .
C23S C 0.1447(3) 0.5472(4) 0.5353(3) 0.0330(11) Uani 1 1 d . . .
H23A H 0.1397 0.5594 0.4781 0.049 Uiso 1 1 calc R . .
H23B H 0.1902 0.5271 0.5677 0.049 Uiso 1 1 calc R . .
H23C H 0.1336 0.6134 0.5577 0.049 Uiso 1 1 calc R . .
C21S C 0.0537(2) 0.4251(4) 0.4714(3) 0.0303(10) Uani 1 1 d . . .
H21S H 0.0264 0.3694 0.4781 0.036 Uiso 1 1 calc R . .
C22S C 0.1101(3) 0.4190(4) 0.6195(3) 0.0324(10) Uani 1 1 d . . .
H29A H 0.0779 0.3620 0.6142 0.049 Uiso 1 1 calc R . .
H29B H 0.1040 0.4774 0.6536 0.049 Uiso 1 1 calc R . .
H29C H 0.1545 0.3895 0.6454 0.049 Uiso 1 1 calc R . .
O51S O 0.54881(17) 0.4119(3) 0.36809(19) 0.0336(8) Uani 1 1 d . . .
O41S O 0.46436(18) 0.5527(3) -0.1258(2) 0.0341(8) Uani 1 1 d . . .
O31S O -0.04159(18) 0.8315(3) 0.3338(2) 0.0386(8) Uani 1 1 d . . .
N31S N -0.1169(2) 0.8743(3) 0.3885(2) 0.0265(8) Uani 1 1 d . . .
N41S N 0.4121(2) 0.5794(3) -0.0369(2) 0.0286(8) Uani 1 1 d . . .
O61S O 0.56525(18) 0.1636(3) 0.2576(3) 0.0476(10) Uani 1 1 d . . .
N61S N 0.67421(19) 0.1953(4) 0.2958(2) 0.0330(9) Uani 1 1 d . . .
N51S N 0.6094(2) 0.3967(4) 0.5039(3) 0.0406(11) Uani 1 1 d . . .
C51S C 0.5535(3) 0.4019(4) 0.4395(3) 0.0306(10) Uani 1 1 d . . .
H51S H 0.5139 0.3975 0.4494 0.037 Uiso 1 1 calc R . .
C41S C 0.4613(2) 0.5912(4) -0.0627(3) 0.0291(9) Uani 1 1 d . . .
H41S H 0.4977 0.6332 -0.0293 0.035 Uiso 1 1 calc R . .
C31S C -0.0566(3) 0.8637(4) 0.3911(3) 0.0331(10) Uani 1 1 d . . .
H31S H -0.0218 0.8822 0.4409 0.040 Uiso 1 1 calc R . .
C61S C 0.6223(2) 0.1338(5) 0.2806(3) 0.0362(11) Uani 1 1 d . . .
H61S H 0.6299 0.0584 0.2883 0.043 Uiso 1 1 calc R . .
C33S C -0.1727(3) 0.8560(5) 0.3133(3) 0.0370(11) Uani 1 1 d . . .
H33A H -0.1890 0.9252 0.2865 0.055 Uiso 1 1 calc R . .
H33B H -0.2075 0.8199 0.3259 0.055 Uiso 1 1 calc R . .
H33C H -0.1595 0.8104 0.2766 0.055 Uiso 1 1 calc R . .
C43S C 0.3549(3) 0.5138(5) -0.0821(4) 0.0431(13) Uani 1 1 d . . .
H43A H 0.3570 0.4921 -0.1348 0.065 Uiso 1 1 calc R . .
H43B H 0.3149 0.5558 -0.0921 0.065 Uiso 1 1 calc R . .
H43C H 0.3545 0.4494 -0.0500 0.065 Uiso 1 1 calc R . .
C42S C 0.4158(3) 0.6208(4) 0.0423(3) 0.0411(13) Uani 1 1 d . . .
H42A H 0.4126 0.5607 0.0769 0.062 Uiso 1 1 calc R . .
H42B H 0.3796 0.6713 0.0342 0.062 Uiso 1 1 calc R . .
H42C H 0.4577 0.6581 0.0692 0.062 Uiso 1 1 calc R . .
C32S C -0.1304(3) 0.9152(6) 0.4578(3) 0.0534(17) Uani 1 1 d . . .
H32A H -0.1591 0.8645 0.4714 0.080 Uiso 1 1 calc R . .
H32B H -0.1522 0.9854 0.4438 0.080 Uiso 1 1 calc R . .
H32C H -0.0892 0.9232 0.5052 0.080 Uiso 1 1 calc R . .
C53S C 0.6101(4) 0.3879(5) 0.5870(3) 0.066(2) Uani 1 1 d . . .
H53A H 0.5651 0.3793 0.5846 0.098 Uiso 1 1 calc R . .
H53B H 0.6294 0.4533 0.6179 0.098 Uiso 1 1 calc R . .
H53C H 0.6363 0.3252 0.6143 0.098 Uiso 1 1 calc R . .
C63S C 0.7392(3) 0.1500(7) 0.3209(4) 0.064(2) Uani 1 1 d . . .
H63A H 0.7381 0.0744 0.3365 0.095 Uiso 1 1 calc R . .
H63B H 0.7691 0.1905 0.3680 0.095 Uiso 1 1 calc R . .
H63C H 0.7546 0.1545 0.2754 0.095 Uiso 1 1 calc R . .
C52S C 0.6721(3) 0.4053(6) 0.4957(4) 0.064(2) Uani 1 1 d . . .
H52A H 0.6653 0.4153 0.4377 0.096 Uiso 1 1 calc R . .
H52B H 0.6974 0.3392 0.5162 0.096 Uiso 1 1 calc R . .
H52C H 0.6962 0.4672 0.5275 0.096 Uiso 1 1 calc R . .
C62S C 0.6665(4) 0.3113(5) 0.2807(6) 0.079(3) Uani 1 1 d . . .
H62A H 0.6743 0.3287 0.2307 0.118 Uiso 1 1 calc R . .
H62B H 0.6983 0.3500 0.3273 0.118 Uiso 1 1 calc R . .
H62C H 0.6219 0.3329 0.2740 0.118 Uiso 1 1 calc R . .


_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
Pt1 N11 2.057(3) . ?
Pt1 N12 2.058(3) . ?
Pt1 Cl11 2.3221(10) . ?
Pt1 Cl12 2.3726(10) . ?
Pt1 I11 2.6622(4) . ?
Pt1 I12 2.6698(4) . ?
N11S C11S 1.308(6) . ?
N11S C12S 1.454(6) . ?
N11S C13S 1.459(6) . ?
C11S O11S 1.250(6) . ?
Pt2 N22 2.055(3) . ?
Pt2 N21 2.062(3) . ?
Pt2 Cl22 2.3199(10) . ?
Pt2 Cl21 2.3277(10) . ?
Pt2 I22 2.6457(4) . ?
Pt2 I21 2.6704(4) . ?
O21S C21S 1.237(6) . ?
N21S C21S 1.325(6) . ?
N21S C23S 1.454(6) . ?
N21S C22S 1.455(6) . ?
O51S C51S 1.226(6) . ?
O41S C41S 1.232(6) . ?
O31S C31S 1.237(6) . ?
N31S C31S 1.316(6) . ?
N31S C33S 1.445(6) . ?
N31S C32S 1.449(6) . ?
N41S C41S 1.329(6) . ?
N41S C43S 1.457(7) . ?
N41S C42S 1.457(6) . ?
O61S C61S 1.221(6) . ?
N61S C61S 1.314(7) . ?
N61S C63S 1.441(7) . ?
N61S C62S 1.461(8) . ?
N51S C51S 1.324(6) . ?
N51S C52S 1.442(8) . ?
N51S C53S 1.460(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
N11 Pt1 N12 91.86(14) . . ?
N11 Pt1 Cl11 88.84(11) . . ?
N12 Pt1 Cl11 178.47(10) . . ?
N11 Pt1 Cl12 178.56(11) . . ?
N12 Pt1 Cl12 86.76(10) . . ?
Cl11 Pt1 Cl12 92.55(4) . . ?
N11 Pt1 I11 89.29(10) . . ?
N12 Pt1 I11 90.18(9) . . ?
Cl11 Pt1 I11 91.19(3) . . ?
Cl12 Pt1 I11 90.32(2) . . ?
N11 Pt1 I12 87.62(10) . . ?
N12 Pt1 I12 89.73(9) . . ?
Cl11 Pt1 I12 88.94(3) . . ?
Cl12 Pt1 I12 92.76(3) . . ?
I11 Pt1 I12 176.906(11) . . ?
C11S N11S C12S 121.3(4) . . ?
C11S N11S C13S 122.5(4) . . ?
C12S N11S C13S 116.2(4) . . ?
O11S C11S N11S 124.9(4) . . ?
N22 Pt2 N21 91.14(14) . . ?
N22 Pt2 Cl22 178.32(10) . . ?
N21 Pt2 Cl22 87.84(10) . . ?
N22 Pt2 Cl21 87.37(10) . . ?
N21 Pt2 Cl21 178.14(10) . . ?
Cl22 Pt2 Cl21 93.62(4) . . ?
N22 Pt2 I22 89.24(10) . . ?
N21 Pt2 I22 87.67(9) . . ?
Cl22 Pt2 I22 89.39(3) . . ?
Cl21 Pt2 I22 91.19(3) . . ?
N22 Pt2 I21 90.68(10) . . ?
N21 Pt2 I21 91.40(9) . . ?
Cl22 Pt2 I21 90.67(3) . . ?
Cl21 Pt2 I21 89.74(3) . . ?
I22 Pt2 I21 179.062(12) . . ?
C21S N21S C23S 121.3(4) . . ?
C21S N21S C22S 121.8(4) . . ?
C23S N21S C22S 116.9(4) . . ?
O21S C21S N21S 126.0(4) . . ?
C31S N31S C33S 121.0(4) . . ?
C31S N31S C32S 121.8(5) . . ?
C33S N31S C32S 116.9(4) . . ?
C41S N41S C43S 121.4(4) . . ?
C41S N41S C42S 121.7(4) . . ?
C43S N41S C42S 116.5(4) . . ?
C61S N61S C63S 121.4(5) . . ?
C61S N61S C62S 120.2(5) . . ?
C63S N61S C62S 118.2(5) . . ?
C51S N51S C52S 121.8(5) . . ?
C51S N51S C53S 121.1(6) . . ?
C52S N51S C53S 117.0(5) . . ?
O51S C51S N51S 125.0(5) . . ?
O41S C41S N41S 126.2(5) . . ?
O31S C31S N31S 125.2(5) . . ?
O61S C61S N61S 126.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12S N11S C11S O11S 1.3(8) . . . . ?
C13S N11S C11S O11S 178.9(5) . . . . ?
C23S N21S C21S O21S 1.2(8) . . . . ?
C22S N21S C21S O21S 178.4(5) . . . . ?
C52S N51S C51S O51S 1.5(8) . . . . ?
C53S N51S C51S O51S 178.2(5) . . . . ?
C43S N41S C41S O41S 1.9(8) . . . . ?
C42S N41S C41S O41S 174.7(5) . . . . ?
C33S N31S C31S O31S -4.9(8) . . . . ?
C32S N31S C31S O31S -178.5(5) . . . . ?
C63S N61S C61S O61S -178.5(6) . . . . ?
C62S N61S C61S O61S -3.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.97
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.178


_database_code_depnum_ccdc_archive 'CCDC 1022056'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"'cis,trans-Diamminedichlorocyclobutanedicarboxylatoplatinum(IV)dimethylformamide solvate'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Cl2 N2 O4 Pt, C3 H7 N O'
_chemical_formula_sum            'C9 H19 Cl2 N3 O5 Pt'
_chemical_formula_weight         515.26

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                   8.0456(5)
_cell_length_b                   10.2110(6)
_cell_length_c                   10.2604(6)
_cell_angle_alpha                98.4380(10)
_cell_angle_beta                 104.4540(10)
_cell_angle_gamma                106.9330(10)
_cell_volume                     758.64(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    347
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      29.82

_exptl_crystal_description       Tablet
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    9.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4175
_exptl_absorpt_correction_T_max  0.7612
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            14758
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3744
_reflns_number_gt                3590
_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 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0167P)²+0.5602P] where P=(Fo²+2Fc²)/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         3744
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0315
_refine_ls_wR_factor_gt          0.0310
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt 0.297849(9) -0.257502(7) 0.081196(7) 0.01010(3) Uani 1 1 d . . .
Cl11 Cl 0.10317(7) -0.32094(5) -0.14217(5) 0.01815(10) Uani 1 1 d . . .
O1S O 0.5521(2) -0.55664(17) 0.20701(16) 0.0215(3) Uani 1 1 d . . .
O3 O 0.1927(2) 0.11001(16) 0.10464(18) 0.0216(3) Uani 1 1 d . . .
C16 C 0.2094(3) -0.0232(2) 0.3720(2) 0.0175(4) Uani 1 1 d . . .
H16A H 0.1783 -0.0927 0.4276 0.021 Uiso 1 1 calc R . .
H16B H 0.3420 0.0098 0.3836 0.021 Uiso 1 1 calc R . .
C11 C -0.0143(3) -0.2307(2) 0.1679(2) 0.0131(4) Uani 1 1 d . . .
N2 N 0.2813(2) -0.46191(18) 0.06148(18) 0.0143(3) Uani 1 1 d . . .
H2A H 0.2676 -0.5007 -0.0279 0.021 Uiso 1 1 calc R . .
H2B H 0.1835 -0.5101 0.0855 0.021 Uiso 1 1 calc R . .
H2C H 0.3852 -0.4666 0.1181 0.021 Uiso 1 1 calc R . .
O1 O 0.0745(2) -0.31456(15) 0.14305(16) 0.0163(3) Uani 1 1 d . . .
C14 C -0.0305(3) 0.0149(2) 0.2586(2) 0.0173(4) Uani 1 1 d . . .
H14A H -0.0604 0.0742 0.1946 0.021 Uiso 1 1 calc R . .
H14B H -0.1412 -0.0420 0.2769 0.021 Uiso 1 1 calc R . .
N1 N 0.5193(2) -0.21099(18) 0.01373(18) 0.0147(3) Uani 1 1 d . . .
H1A H 0.5465 -0.1220 0.0004 0.022 Uiso 1 1 calc R . .
H1B H 0.4949 -0.2731 -0.0676 0.022 Uiso 1 1 calc R . .
H1C H 0.6161 -0.2169 0.0781 0.022 Uiso 1 1 calc R . .
O2 O 0.3118(2) -0.05656(15) 0.09066(16) 0.0145(3) Uani 1 1 d . . .
C12 C 0.0840(3) -0.0723(2) 0.2154(2) 0.0135(4) Uani 1 1 d . . .
C13 C 0.1963(3) -0.0022(2) 0.1283(2) 0.0140(4) Uani 1 1 d . . .
N1S N 0.6923(3) -0.5817(2) 0.4182(2) 0.0240(4) Uani 1 1 d . . .
C3S C 0.6488(3) -0.5070(2) 0.3287(2) 0.0236(5) Uani 1 1 d . . .
H3S H 0.6957 -0.4074 0.3606 0.028 Uiso 1 1 calc . . .
C2S C 0.8058(4) -0.5152(3) 0.5613(3) 0.0374(7) Uani 1 1 d . . .
H2S1 H 0.8502 -0.4126 0.5736 0.056 Uiso 1 1 calc R . .
H2S2 H 0.9100 -0.5482 0.5828 0.056 Uiso 1 1 calc R . .
H2S3 H 0.7333 -0.5399 0.6236 0.056 Uiso 1 1 calc R . .
C15 C 0.1311(3) 0.0968(2) 0.3913(2) 0.0211(4) Uani 1 1 d . . .
H15A H 0.2096 0.1881 0.3833 0.025 Uiso 1 1 calc R . .
H15B H 0.0947 0.1081 0.4764 0.025 Uiso 1 1 calc R . .
O4 O -0.1741(2) -0.28231(15) 0.16399(16) 0.0182(3) Uani 1 1 d . . .
C1S C 0.6288(4) -0.7351(3) 0.3773(3) 0.0289(5) Uani 1 1 d . . .
H1S1 H 0.5173 -0.7690 0.2978 0.043 Uiso 1 1 calc R . .
H1S2 H 0.6029 -0.7738 0.4548 0.043 Uiso 1 1 calc R . .
H1S3 H 0.7235 -0.7655 0.3517 0.043 Uiso 1 1 calc R . .
Cl12 Cl 0.49358(7) -0.20097(5) 0.30364(5) 0.01719(10) Uani 1 1 d . . .


_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
Pt1 O2 2.0084(14) . ?
Pt1 O1 2.0095(15) . ?
Pt1 N1 2.0245(17) . ?
Pt1 N2 2.0287(17) . ?
Pt1 Cl11 2.3036(5) . ?
Pt1 Cl12 2.3048(5) . ?
O1S C3S 1.233(3) . ?
O3 C13 1.213(3) . ?
C16 C15 1.542(3) . ?
C16 C12 1.584(3) . ?
C11 O4 1.227(2) . ?
C11 O1 1.301(2) . ?
C11 C12 1.520(3) . ?
C14 C15 1.547(3) . ?
C14 C12 1.550(3) . ?
O2 C13 1.318(2) . ?
C12 C13 1.529(3) . ?
N1S C3S 1.322(3) . ?
N1S C1S 1.458(3) . ?
N1S C2S 1.458(3) . ?

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
O2 Pt1 O1 95.68(6) . . ?
O2 Pt1 N1 87.12(6) . . ?
O1 Pt1 N1 176.92(6) . . ?
O2 Pt1 N2 177.20(6) . . ?
O1 Pt1 N2 85.50(6) . . ?
N1 Pt1 N2 91.65(7) . . ?
O2 Pt1 Cl11 89.61(4) . . ?
O1 Pt1 Cl11 87.31(5) . . ?
N1 Pt1 Cl11 91.43(5) . . ?
N2 Pt1 Cl11 87.91(5) . . ?
O2 Pt1 Cl12 92.16(4) . . ?
O1 Pt1 Cl12 92.88(5) . . ?
N1 Pt1 Cl12 88.29(5) . . ?
N2 Pt1 Cl12 90.31(5) . . ?
Cl11 Pt1 Cl12 178.186(17) . . ?
C15 C16 C12 88.32(16) . . ?
O4 C11 O1 118.72(18) . . ?
O4 C11 C12 120.68(18) . . ?
O1 C11 C12 120.30(17) . . ?
C11 O1 Pt1 123.50(13) . . ?
C15 C14 C12 89.41(16) . . ?
C13 O2 Pt1 124.42(12) . . ?
C11 C12 C13 117.50(17) . . ?
C11 C12 C14 115.39(17) . . ?
C13 C12 C14 111.52(17) . . ?
C11 C12 C16 113.08(17) . . ?
C13 C12 C16 107.97(16) . . ?
C14 C12 C16 87.25(15) . . ?
O3 C13 O2 119.41(18) . . ?
O3 C13 C12 120.42(18) . . ?
O2 C13 C12 119.81(17) . . ?
C3S N1S C1S 121.0(2) . . ?
C3S N1S C2S 121.9(2) . . ?
C1S N1S C2S 117.1(2) . . ?
O1S C3S N1S 125.1(2) . . ?
C16 C15 C14 88.90(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C11 O1 Pt1 158.26(15) . . . . ?
C12 C11 O1 Pt1 -28.0(3) . . . . ?
O2 Pt1 O1 C11 3.07(16) . . . . ?
N2 Pt1 O1 C11 -174.38(16) . . . . ?
Cl11 Pt1 O1 C11 -86.27(15) . . . . ?
Cl12 Pt1 O1 C11 95.53(15) . . . . ?
O1 Pt1 O2 C13 0.00(16) . . . . ?
N1 Pt1 O2 C13 178.72(16) . . . . ?
Cl11 Pt1 O2 C13 87.26(15) . . . . ?
Cl12 Pt1 O2 C13 -93.11(15) . . . . ?
O4 C11 C12 C13 -134.1(2) . . . . ?
O1 C11 C12 C13 52.3(3) . . . . ?
O4 C11 C12 C14 0.7(3) . . . . ?
O1 C11 C12 C14 -172.88(18) . . . . ?
O4 C11 C12 C16 99.0(2) . . . . ?
O1 C11 C12 C16 -74.6(2) . . . . ?
C15 C14 C12 C11 132.72(18) . . . . ?
C15 C14 C12 C13 -89.84(19) . . . . ?
C15 C14 C12 C16 18.40(16) . . . . ?
C15 C16 C12 C11 -134.97(18) . . . . ?
C15 C16 C12 C13 93.28(18) . . . . ?
C15 C16 C12 C14 -18.47(15) . . . . ?
Pt1 O2 C13 O3 -165.26(15) . . . . ?
Pt1 O2 C13 C12 21.6(2) . . . . ?
C11 C12 C13 O3 138.6(2) . . . . ?
C14 C12 C13 O3 2.2(3) . . . . ?
C16 C12 C13 O3 -92.1(2) . . . . ?
C11 C12 C13 O2 -48.3(3) . . . . ?
C14 C12 C13 O2 175.21(17) . . . . ?
C16 C12 C13 O2 81.0(2) . . . . ?
C1S N1S C3S O1S 1.0(4) . . . . ?
C2S N1S C3S O1S -179.2(3) . . . . ?
C12 C16 C15 C14 18.49(16) . . . . ?
C12 C14 C15 C16 -18.91(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O4 0.91 2.24 2.972(2) 137.1 2_545
N2 H2B Cl11 0.91 2.70 3.6042(18) 173.7 2_545
N2 H2C O1S 0.91 1.96 2.818(2) 156.9 .
N1 H1A O2 0.91 2.31 3.143(2) 152.8 2_655
N1 H1C O4 0.91 2.04 2.911(2) 159.7 1_655

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.093

_database_code_depnum_ccdc_archive 'CCDC 1022057'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"'cis,trans-diamminedibromo(1,1-cyclobutanedicarboxylato)platinum(IV) dimethylformamide'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Br2 N2 O4 Pt, C3 H7 N O'
_chemical_formula_sum            'C9 H19 Br2 N3 O5 Pt'
_chemical_formula_weight         604.18

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'
Br Br -0.2901 2.4595 '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                   8.1817(4)
_cell_length_b                   9.5209(5)
_cell_length_c                   11.4203(5)
_cell_angle_alpha                108.0090(10)
_cell_angle_beta                 107.4900(10)
_cell_angle_gamma                95.4060(10)
_cell_volume                     789.55(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.46

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    13.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0715
_exptl_absorpt_correction_T_max  0.2850
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            15848
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.70
_reflns_number_total             4040
_reflns_number_gt                3911
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+1.1772P] where P=(Fo²+2Fc²)/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         4040
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
Pt1 Pt 0.281302(12) 0.244012(10) 0.169173(9) 0.00601(4) Uani 1 1 d . . .
Br1 Br 0.19290(4) 0.06615(3) 0.26694(3) 0.01336(7) Uani 1 1 d . . .
Br2 Br 0.36394(4) 0.40795(3) 0.05899(3) 0.00940(6) Uani 1 1 d . . .
O2 O 0.0254(3) 0.2350(2) 0.0846(2) 0.0111(4) Uani 1 1 d . . .
O1 O 0.3161(3) 0.4167(2) 0.3347(2) 0.0105(4) Uani 1 1 d . . .
N1 N 0.5403(3) 0.2478(3) 0.2539(2) 0.0093(4) Uani 1 1 d . . .
H1A H 0.6025 0.2823 0.2108 0.014 Uiso 1 1 calc R . .
H1B H 0.5549 0.1529 0.2492 0.014 Uiso 1 1 calc R . .
H1C H 0.5791 0.3100 0.3396 0.014 Uiso 1 1 calc R . .
O3 O 0.2261(3) 0.5798(3) 0.4712(2) 0.0161(4) Uani 1 1 d . . .
N2 N 0.2542(3) 0.0633(3) 0.0069(2) 0.0106(5) Uani 1 1 d . . .
H2A H 0.3247 0.0883 -0.0349 0.016 Uiso 1 1 calc R . .
H2B H 0.1407 0.0364 -0.0482 0.016 Uiso 1 1 calc R . .
H2C H 0.2850 -0.0155 0.0315 0.016 Uiso 1 1 calc R . .
O4 O -0.2221(3) 0.2712(2) 0.1117(2) 0.0152(4) Uani 1 1 d . . .
C1 C 0.1958(4) 0.4895(3) 0.3610(3) 0.0098(5) Uani 1 1 d . . .
C2 C 0.0242(4) 0.4729(3) 0.2513(3) 0.0091(5) Uani 1 1 d . . .
C3 C -0.0634(4) 0.3163(3) 0.1469(3) 0.0102(5) Uani 1 1 d . . .
C4 C -0.1014(4) 0.5645(3) 0.3052(3) 0.0129(5) Uani 1 1 d . . .
H4A H -0.2267 0.5230 0.2513 0.015 Uiso 1 1 calc R . .
H4B H -0.0811 0.5819 0.3990 0.015 Uiso 1 1 calc R . .
C6 C 0.0563(4) 0.5975(3) 0.1902(3) 0.0119(5) Uani 1 1 d . . .
H6A H 0.1814 0.6357 0.2081 0.014 Uiso 1 1 calc R . .
H6B H -0.0130 0.5674 0.0956 0.014 Uiso 1 1 calc R . .
C5 C -0.0223(4) 0.7023(3) 0.2815(3) 0.0150(6) Uani 1 1 d . . .
H5A H 0.0667 0.7785 0.3614 0.018 Uiso 1 1 calc R . .
H5B H -0.1110 0.7498 0.2363 0.018 Uiso 1 1 calc R . .
O1S O -0.4531(3) 0.9381(2) 0.1589(2) 0.0127(4) Uani 1 1 d . . .
N1S N -0.3977(3) 0.8507(3) 0.3272(2) 0.0111(5) Uani 1 1 d . . .
C13S C -0.4805(4) 0.8388(3) 0.2050(3) 0.0118(5) Uani 1 1 d . . .
H13S H -0.5658 0.7495 0.1488 0.014 Uiso 1 1 calc R . .
C12S C -0.4422(4) 0.7362(3) 0.3794(3) 0.0145(6) Uani 1 1 d . . .
H12A H -0.5023 0.7763 0.4410 0.022 Uiso 1 1 calc R . .
H12B H -0.3349 0.7092 0.4252 0.022 Uiso 1 1 calc R . .
H12C H -0.5193 0.6464 0.3070 0.022 Uiso 1 1 calc R . .
C11S C -0.2655(4) 0.9849(4) 0.4178(3) 0.0203(7) Uani 1 1 d . . .
H11A H -0.2156 1.0326 0.3681 0.030 Uiso 1 1 calc R . .
H11B H -0.1726 0.9562 0.4776 0.030 Uiso 1 1 calc R . .
H11C H -0.3196 1.0560 0.4688 0.030 Uiso 1 1 calc R . .


_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
Pt1 O2 2.005(2) . ?
Pt1 O1 2.006(2) . ?
Pt1 N2 2.038(2) . ?
Pt1 N1 2.040(2) . ?
Pt1 Br2 2.4502(3) . ?
Pt1 Br1 2.4619(3) . ?
O2 C3 1.308(3) . ?
O1 C1 1.310(3) . ?
O3 C1 1.220(3) . ?
O4 C3 1.227(3) . ?
C1 C2 1.530(4) . ?
C2 C3 1.531(4) . ?
C2 C4 1.553(4) . ?
C2 C6 1.590(4) . ?
C4 C5 1.541(4) . ?
C6 C5 1.542(4) . ?
O1S C13S 1.249(4) . ?
N1S C13S 1.319(4) . ?
N1S C11S 1.456(4) . ?
N1S C12S 1.461(4) . ?

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
O2 Pt1 O1 96.03(8) . . ?
O2 Pt1 N2 86.25(9) . . ?
O1 Pt1 N2 176.97(9) . . ?
O2 Pt1 N1 178.65(8) . . ?
O1 Pt1 N1 84.91(9) . . ?
N2 Pt1 N1 92.78(10) . . ?
O2 Pt1 Br2 92.16(6) . . ?
O1 Pt1 Br2 93.68(6) . . ?
N2 Pt1 Br2 88.22(7) . . ?
N1 Pt1 Br2 88.75(7) . . ?
O2 Pt1 Br1 86.99(6) . . ?
O1 Pt1 Br1 89.82(6) . . ?
N2 Pt1 Br1 88.30(7) . . ?
N1 Pt1 Br1 92.04(7) . . ?
Br2 Pt1 Br1 176.467(9) . . ?
C3 O2 Pt1 122.30(18) . . ?
C1 O1 Pt1 125.79(18) . . ?
O3 C1 O1 119.8(3) . . ?
O3 C1 C2 119.7(3) . . ?
O1 C1 C2 120.3(2) . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 C4 111.6(2) . . ?
C3 C2 C4 115.3(2) . . ?
C1 C2 C6 106.9(2) . . ?
C3 C2 C6 112.9(2) . . ?
C4 C2 C6 87.0(2) . . ?
O4 C3 O2 118.7(3) . . ?
O4 C3 C2 120.1(3) . . ?
O2 C3 C2 120.8(2) . . ?
C5 C4 C2 90.2(2) . . ?
C5 C6 C2 88.8(2) . . ?
C4 C5 C6 89.2(2) . . ?
C13S N1S C11S 120.6(3) . . ?
C13S N1S C12S 121.8(2) . . ?
C11S N1S C12S 117.5(3) . . ?
O1S C13S N1S 123.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Pt1 O2 C3 -7.1(2) . . . . ?
N2 Pt1 O2 C3 170.9(2) . . . . ?
Br2 Pt1 O2 C3 -101.0(2) . . . . ?
Br1 Pt1 O2 C3 82.4(2) . . . . ?
O2 Pt1 O1 C1 -1.5(2) . . . . ?
N1 Pt1 O1 C1 179.5(2) . . . . ?
Br2 Pt1 O1 C1 91.1(2) . . . . ?
Br1 Pt1 O1 C1 -88.5(2) . . . . ?
Pt1 O1 C1 O3 170.7(2) . . . . ?
Pt1 O1 C1 C2 -14.9(4) . . . . ?
O3 C1 C2 C3 -145.1(3) . . . . ?
O1 C1 C2 C3 40.6(4) . . . . ?
O3 C1 C2 C4 -7.6(4) . . . . ?
O1 C1 C2 C4 178.1(2) . . . . ?
O3 C1 C2 C6 86.0(3) . . . . ?
O1 C1 C2 C6 -88.4(3) . . . . ?
Pt1 O2 C3 O4 -154.6(2) . . . . ?
Pt1 O2 C3 C2 32.2(4) . . . . ?
C1 C2 C3 O4 135.8(3) . . . . ?
C4 C2 C3 O4 -0.2(4) . . . . ?
C6 C2 C3 O4 -98.1(3) . . . . ?
C1 C2 C3 O2 -51.0(4) . . . . ?
C4 C2 C3 O2 173.0(3) . . . . ?
C6 C2 C3 O2 75.0(3) . . . . ?
C1 C2 C4 C5 90.7(3) . . . . ?
C3 C2 C4 C5 -130.3(3) . . . . ?
C6 C2 C4 C5 -16.3(2) . . . . ?
C1 C2 C6 C5 -95.4(2) . . . . ?
C3 C2 C6 C5 132.6(2) . . . . ?
C4 C2 C6 C5 16.3(2) . . . . ?
C2 C4 C5 C6 16.8(2) . . . . ?
C2 C6 C5 C4 -16.4(2) . . . . ?
C11S N1S C13S O1S 0.0(4) . . . . ?
C12S N1S C13S O1S 175.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.91 2.07 2.916(3) 154.4 1_655
N1 H1B O1S 0.91 1.97 2.822(3) 155.2 1_645
N1 H1C O3 0.91 2.13 2.969(3) 153.6 2_666
N2 H2A O1S 0.91 1.97 2.842(3) 159.0 2_565
N2 H2B O2 0.91 2.65 3.145(3) 115.0 2
N2 H2C O1S 0.91 2.37 3.080(3) 135.1 1_645
N2 H2C O4 0.91 2.38 3.001(3) 125.5 2

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.178

_database_code_depnum_ccdc_archive 'CCDC 1022058'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"'bis(mu-amido)amminecyclobutanedicarboxylatoiodoplatinum(IV)tris(dimethylformamide) diethylether'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H22 I2 N4 O8 Pt2, C4 H10 O, 3(C3 H7 N O)'
_chemical_formula_sum            'C25 H53 I2 N7 O12 Pt2'
_chemical_formula_weight         1287.72

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'
I I -0.4742 1.8119 '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'
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                   13.0123(11)
_cell_length_b                   13.2677(11)
_cell_length_c                   13.388(2)
_cell_angle_alpha                94.816(2)
_cell_angle_beta                 100.174(2)
_cell_angle_gamma                118.6500(10)
_cell_volume                     1958.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    727
_cell_measurement_theta_min      0.35
_cell_measurement_theta_max      30.12

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_absorpt_coefficient_mu    8.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2728
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            38217
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.37
_reflns_number_total             9716
_reflns_number_gt                8226
_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 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.9710P] where P=(Fo²+2Fc²)/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         9716
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_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
Pt11 Pt 0.459927(12) 0.868629(12) -0.011546(9) 0.01205(4) Uani 1 1 d . . .
I5 I 0.40958(2) 0.70611(2) -0.169715(17) 0.02137(6) Uani 1 1 d . . .
O111 O 0.4230(2) 0.7616(2) 0.09102(18) 0.0170(5) Uani 1 1 d . . .
O112 O 0.6369(2) 0.9219(2) 0.02096(18) 0.0164(5) Uani 1 1 d . . .
O113 O 0.8000(3) 0.9263(3) 0.1008(3) 0.0376(8) Uani 1 1 d . . .
O114 O 0.4711(2) 0.6857(2) 0.21695(18) 0.0198(6) Uani 1 1 d . . .
N11 N 0.4961(3) 0.9914(2) -0.1005(2) 0.0134(6) Uani 1 1 d . . .
H51A H 0.4295 0.9730 -0.1522 0.016 Uiso 1 1 calc R . .
H51B H 0.5598 1.0039 -0.1287 0.016 Uiso 1 1 calc R . .
N111 N 0.2839(3) 0.8277(3) -0.0435(2) 0.0164(6) Uani 1 1 d . . .
H51C H 0.2798 0.8921 -0.0213 0.025 Uiso 1 1 calc R . .
H51D H 0.2420 0.7694 -0.0106 0.025 Uiso 1 1 calc R . .
H51E H 0.2514 0.8034 -0.1130 0.025 Uiso 1 1 calc R . .
C111 C 0.4989(3) 0.7383(3) 0.1462(3) 0.0149(7) Uani 1 1 d . . .
C112 C 0.6904(3) 0.8790(3) 0.0811(3) 0.0183(8) Uani 1 1 d . . .
C113 C 0.6184(3) 0.7662(3) 0.1197(3) 0.0165(7) Uani 1 1 d . C .
C114 C 0.5953(4) 0.6562(3) 0.0424(3) 0.0230(8) Uani 1 1 d . . .
H11A H 0.5152 0.5858 0.0341 0.028 Uiso 1 1 calc R A 1
H11B H 0.6117 0.6727 -0.0256 0.028 Uiso 1 1 calc R A 1
C115 C 0.6989(4) 0.7401(3) 0.2011(3) 0.0208(8) Uani 1 1 d . . .
H11C H 0.7797 0.8093 0.2332 0.025 Uiso 1 1 calc R B 1
H11D H 0.6590 0.7025 0.2549 0.025 Uiso 1 1 calc R B 1
C126 C 0.701(3) 0.655(2) 0.1193(12) 0.047(6) Uani 0.45(3) 1 d P C 1
H12A H 0.6785 0.5782 0.1378 0.056 Uiso 0.45(3) 1 calc PR C 1
H12B H 0.7770 0.6881 0.0968 0.056 Uiso 0.45(3) 1 calc PR C 1
C127 C 0.6424(14) 0.6153(10) 0.1345(7) 0.020(3) Uani 0.55(3) 1 d P C 2
H12C H 0.7028 0.5932 0.1233 0.024 Uiso 0.55(3) 1 calc PR C 2
H12D H 0.5776 0.5532 0.1594 0.024 Uiso 0.55(3) 1 calc PR C 2
Pt21 Pt 0.576203(12) -0.042695(12) 0.452079(9) 0.01201(4) Uani 1 1 d . . .
I6 I 0.66424(2) -0.17785(2) 0.507042(18) 0.02091(6) Uani 1 1 d . . .
O211 O 0.6372(2) -0.0146(2) 0.32286(17) 0.0165(5) Uani 1 1 d . . .
O212 O 0.7211(2) 0.1008(2) 0.54406(17) 0.0154(5) Uani 1 1 d . . .
O213 O 0.9049(2) 0.2500(2) 0.58555(18) 0.0221(6) Uani 1 1 d . . .
O214 O 0.7475(2) 0.1153(2) 0.24079(19) 0.0244(6) Uani 1 1 d . . .
N21 N 0.5000(3) -0.0611(3) 0.5740(2) 0.0137(6) Uani 1 1 d . . .
H61A H 0.5568 -0.0329 0.6363 0.016 Uiso 1 1 calc R . .
H61B H 0.4425 -0.1377 0.5710 0.016 Uiso 1 1 calc R . .
N211 N 0.4241(3) -0.1843(3) 0.3603(2) 0.0153(6) Uani 1 1 d . . .
H61C H 0.3777 -0.2286 0.4006 0.023 Uiso 1 1 calc R . .
H61D H 0.4450 -0.2278 0.3215 0.023 Uiso 1 1 calc R . .
H61E H 0.3816 -0.1598 0.3179 0.023 Uiso 1 1 calc R . .
C211 C 0.7376(3) 0.0798(3) 0.3218(2) 0.0143(7) Uani 1 1 d . . .
C212 C 0.8234(3) 0.1667(3) 0.5207(3) 0.0161(7) Uani 1 1 d . . .
C213 C 0.8451(3) 0.1373(3) 0.4165(3) 0.0156(7) Uani 1 1 d . . .
C214 C 0.9579(3) 0.2363(3) 0.3905(3) 0.0225(8) Uani 1 1 d . . .
H21A H 0.9379 0.2697 0.3317 0.027 Uiso 1 1 calc R . .
H21B H 1.0145 0.2991 0.4510 0.027 Uiso 1 1 calc R . .
C215 C 0.9115(4) 0.0642(4) 0.4198(3) 0.0241(9) Uani 1 1 d . . .
H21C H 0.9517 0.0661 0.4906 0.029 Uiso 1 1 calc R . .
H21D H 0.8602 -0.0172 0.3802 0.029 Uiso 1 1 calc R . .
C216 C 0.9989(4) 0.1495(4) 0.3614(3) 0.0333(11) Uani 1 1 d . . .
H21E H 1.0853 0.1782 0.3925 0.040 Uiso 1 1 calc R . .
H21F H 0.9775 0.1195 0.2861 0.040 Uiso 1 1 calc R . .
O1 O 0.1931(3) 0.3176(3) 0.2015(2) 0.0372(8) Uani 1 1 d . . .
C1 C 0.0039(5) 0.1963(5) 0.0791(4) 0.0489(13) Uani 1 1 d . . .
H1A H -0.0019 0.1233 0.0950 0.073 Uiso 1 1 calc R . .
H1B H -0.0387 0.1826 0.0069 0.073 Uiso 1 1 calc R . .
H1C H -0.0329 0.2232 0.1248 0.073 Uiso 1 1 calc R . .
C2 C 0.1330(5) 0.2869(4) 0.0954(4) 0.0423(12) Uani 1 1 d . . .
H2A H 0.1725 0.2566 0.0548 0.051 Uiso 1 1 calc R . .
H2B H 0.1388 0.3573 0.0707 0.051 Uiso 1 1 calc R . .
C3 C 0.3160(5) 0.4003(4) 0.2222(4) 0.0470(13) Uani 1 1 d . . .
H3A H 0.3268 0.4666 0.1876 0.056 Uiso 1 1 calc R . .
H3B H 0.3588 0.3644 0.1939 0.056 Uiso 1 1 calc R . .
C4 C 0.3690(5) 0.4445(5) 0.3358(4) 0.0547(15) Uani 1 1 d . . .
H4A H 0.3234 0.4757 0.3645 0.082 Uiso 1 1 calc R . .
H4B H 0.4536 0.5066 0.3484 0.082 Uiso 1 1 calc R . .
H4C H 0.3649 0.3801 0.3692 0.082 Uiso 1 1 calc R . .
O1S O 0.1156(3) 0.6558(3) 0.0369(2) 0.0337(7) Uani 1 1 d . . .
N1S N 0.0757(3) 0.5745(3) 0.1778(2) 0.0252(7) Uani 1 1 d . . .
C11S C -0.0421(4) 0.5647(4) 0.1640(3) 0.0350(11) Uani 1 1 d . . .
H11E H -0.0549 0.6021 0.1066 0.052 Uiso 1 1 calc R . .
H11F H -0.0459 0.6037 0.2276 0.052 Uiso 1 1 calc R . .
H11G H -0.1050 0.4819 0.1483 0.052 Uiso 1 1 calc R . .
C12S C 0.1159(5) 0.5328(4) 0.2644(3) 0.0405(12) Uani 1 1 d . . .
H12E H 0.1964 0.5448 0.2647 0.061 Uiso 1 1 calc R . .
H12F H 0.0591 0.4491 0.2580 0.061 Uiso 1 1 calc R . .
H12G H 0.1195 0.5761 0.3291 0.061 Uiso 1 1 calc R . .
C13S C 0.1439(4) 0.6187(4) 0.1127(3) 0.0273(9) Uani 1 1 d . . .
H13S H 0.2199 0.6223 0.1249 0.033 Uiso 1 1 calc R . .
O2S O 0.6816(2) 0.3068(2) 0.4817(2) 0.0261(6) Uani 1 1 d . . .
N2S N 0.7589(3) 0.4747(3) 0.4202(2) 0.0235(7) Uani 1 1 d . . .
C21S C 0.8630(4) 0.4661(4) 0.4072(3) 0.0300(10) Uani 1 1 d . . .
H21G H 0.8832 0.4276 0.4604 0.045 Uiso 1 1 calc R . .
H21H H 0.9319 0.5448 0.4140 0.045 Uiso 1 1 calc R . .
H21I H 0.8441 0.4201 0.3386 0.045 Uiso 1 1 calc R . .
C22S C 0.7447(4) 0.5680(4) 0.3829(3) 0.0376(12) Uani 1 1 d . . .
H22A H 0.7383 0.5595 0.3083 0.056 Uiso 1 1 calc R . .
H22B H 0.8150 0.6439 0.4186 0.056 Uiso 1 1 calc R . .
H22C H 0.6713 0.5636 0.3966 0.056 Uiso 1 1 calc R . .
C23S C 0.6749(4) 0.3900(4) 0.4545(3) 0.0272(9) Uani 1 1 d . . .
H23S H 0.6046 0.3939 0.4582 0.033 Uiso 1 1 calc R . .
O3S O 0.3210(2) 0.9257(2) 0.22341(18) 0.0190(6) Uani 1 1 d . . .
N3S N 0.1615(3) 0.9569(3) 0.2076(2) 0.0200(7) Uani 1 1 d . . .
C31S C 0.2212(4) 1.0690(4) 0.1746(3) 0.0285(9) Uani 1 1 d . . .
H31A H 0.3079 1.0970 0.1864 0.043 Uiso 1 1 calc R . .
H31B H 0.2093 1.1263 0.2144 0.043 Uiso 1 1 calc R . .
H31C H 0.1866 1.0588 0.1007 0.043 Uiso 1 1 calc R . .
C32S C 0.0409(4) 0.9170(4) 0.2218(4) 0.0366(11) Uani 1 1 d . . .
H32A H 0.0104 0.8411 0.2433 0.055 Uiso 1 1 calc R . .
H32B H -0.0129 0.9087 0.1564 0.055 Uiso 1 1 calc R . .
H32C H 0.0436 0.9741 0.2751 0.055 Uiso 1 1 calc R . .
C33S C 0.2158(3) 0.8968(3) 0.2290(3) 0.0192(8) Uani 1 1 d . . .
H33S H 0.1713 0.8250 0.2505 0.023 Uiso 1 1 calc R . .


_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
Pt11 O112 2.006(2) . ?
Pt11 O111 2.010(2) . ?
Pt11 N11 2.020(3) . ?
Pt11 N111 2.036(3) . ?
Pt11 N11 2.058(3) 2_675 ?
Pt11 I5 2.6366(4) . ?
Pt11 Pt11 3.0910(4) 2_675 ?
O111 C111 1.299(4) . ?
O112 C112 1.310(4) . ?
O113 C112 1.217(4) . ?
O114 C111 1.227(4) . ?
N11 Pt11 2.058(3) 2_675 ?
C111 C113 1.532(5) . ?
C112 C113 1.529(5) . ?
C113 C115 1.554(5) . ?
C113 C114 1.584(5) . ?
C114 C127 1.535(10) . ?
C114 C126 1.566(16) . ?
C115 C126 1.513(15) . ?
C115 C127 1.560(11) . ?
Pt21 O212 2.010(2) . ?
Pt21 O211 2.018(2) . ?
Pt21 N21 2.029(3) . ?
Pt21 N211 2.036(3) . ?
Pt21 N21 2.067(3) 2_656 ?
Pt21 I6 2.6387(3) . ?
Pt21 Pt21 3.1100(3) 2_656 ?
O211 C211 1.310(4) . ?
O212 C212 1.308(4) . ?
O213 C212 1.221(4) . ?
O214 C211 1.221(4) . ?
N21 Pt21 2.067(3) 2_656 ?
C211 C213 1.528(5) . ?
C212 C213 1.527(5) . ?
C213 C214 1.552(5) . ?
C213 C215 1.577(5) . ?
C214 C216 1.534(6) . ?
C215 C216 1.554(6) . ?
O1 C3 1.395(6) . ?
O1 C2 1.414(5) . ?
C1 C2 1.485(7) . ?
C3 C4 1.492(7) . ?
O1S C13S 1.238(5) . ?
N1S C13S 1.324(5) . ?
N1S C12S 1.448(5) . ?
N1S C11S 1.450(5) . ?
O2S C23S 1.228(5) . ?
N2S C23S 1.324(5) . ?
N2S C21S 1.451(5) . ?
N2S C22S 1.451(5) . ?
O3S C33S 1.250(4) . ?
N3S C33S 1.314(5) . ?
N3S C32S 1.450(5) . ?
N3S C31S 1.461(5) . ?

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
O112 Pt11 O111 94.73(10) . . ?
O112 Pt11 N11 86.93(11) . . ?
O111 Pt11 N11 172.32(11) . . ?
O112 Pt11 N111 175.61(11) . . ?
O111 Pt11 N111 88.19(11) . . ?
N11 Pt11 N111 89.75(12) . . ?
O112 Pt11 N11 86.83(11) . 2_675 ?
O111 Pt11 N11 91.14(10) . 2_675 ?
N11 Pt11 N11 81.44(11) . 2_675 ?
N111 Pt11 N11 89.84(12) . 2_675 ?
O112 Pt11 I5 92.55(7) . . ?
O111 Pt11 I5 95.39(7) . . ?
N11 Pt11 I5 92.03(8) . . ?
N111 Pt11 I5 90.43(8) . . ?
N11 Pt11 I5 173.47(8) 2_675 . ?
O112 Pt11 Pt11 85.88(7) . 2_675 ?
O111 Pt11 Pt11 131.38(7) . 2_675 ?
N11 Pt11 Pt11 41.18(8) . 2_675 ?
N111 Pt11 Pt11 89.73(9) . 2_675 ?
N11 Pt11 Pt11 40.26(8) 2_675 2_675 ?
I5 Pt11 Pt11 133.211(10) . 2_675 ?
C111 O111 Pt11 125.7(2) . . ?
C112 O112 Pt11 125.8(2) . . ?
Pt11 N11 Pt11 98.56(11) . 2_675 ?
O114 C111 O111 119.4(3) . . ?
O114 C111 C113 118.8(3) . . ?
O111 C111 C113 121.6(3) . . ?
O113 C112 O112 118.6(3) . . ?
O113 C112 C113 119.4(3) . . ?
O112 C112 C113 121.8(3) . . ?
C112 C113 C111 120.0(3) . . ?
C112 C113 C115 113.1(3) . . ?
C111 C113 C115 112.4(3) . . ?
C112 C113 C114 110.6(3) . . ?
C111 C113 C114 108.1(3) . . ?
C115 C113 C114 87.7(3) . . ?
C127 C114 C113 89.2(4) . . ?
C126 C114 C113 88.3(5) . . ?
C126 C115 C113 91.3(6) . . ?
C113 C115 C127 89.3(4) . . ?
C115 C126 C114 89.8(9) . . ?
C114 C127 C115 89.3(5) . . ?
O212 Pt21 O211 94.85(10) . . ?
O212 Pt21 N21 86.67(11) . . ?
O211 Pt21 N21 171.74(10) . . ?
O212 Pt21 N211 177.03(11) . . ?
O211 Pt21 N211 86.45(10) . . ?
N21 Pt21 N211 91.66(11) . . ?
O212 Pt21 N21 86.87(11) . 2_656 ?
O211 Pt21 N21 90.79(10) . 2_656 ?
N21 Pt21 N21 81.18(12) . 2_656 ?
N211 Pt21 N21 90.45(12) . 2_656 ?
O212 Pt21 I6 92.13(7) . . ?
O211 Pt21 I6 96.39(7) . . ?
N21 Pt21 I6 91.66(8) . . ?
N211 Pt21 I6 90.38(9) . . ?
N21 Pt21 I6 172.81(7) 2_656 . ?
O212 Pt21 Pt21 85.75(7) . 2_656 ?
O211 Pt21 Pt21 130.90(7) . 2_656 ?
N21 Pt21 Pt21 41.04(8) . 2_656 ?
N211 Pt21 Pt21 91.38(8) . 2_656 ?
N21 Pt21 Pt21 40.14(7) 2_656 2_656 ?
I6 Pt21 Pt21 132.698(10) . 2_656 ?
C211 O211 Pt21 122.1(2) . . ?
C212 O212 Pt21 126.3(2) . . ?
Pt21 N21 Pt21 98.82(12) . 2_656 ?
O214 C211 O211 118.6(3) . . ?
O214 C211 C213 120.3(3) . . ?
O211 C211 C213 120.8(3) . . ?
O213 C212 O212 119.1(3) . . ?
O213 C212 C213 119.5(3) . . ?
O212 C212 C213 121.3(3) . . ?
C212 C213 C211 118.2(3) . . ?
C212 C213 C214 115.1(3) . . ?
C211 C213 C214 110.6(3) . . ?
C212 C213 C215 113.3(3) . . ?
C211 C213 C215 108.3(3) . . ?
C214 C213 C215 87.1(3) . . ?
C216 C214 C213 90.5(3) . . ?
C216 C215 C213 88.9(3) . . ?
C214 C216 C215 88.6(3) . . ?
C3 O1 C2 113.5(4) . . ?
O1 C2 C1 110.4(4) . . ?
O1 C3 C4 110.8(4) . . ?
C13S N1S C12S 120.8(4) . . ?
C13S N1S C11S 121.2(4) . . ?
C12S N1S C11S 118.0(3) . . ?
O1S C13S N1S 124.5(4) . . ?
C23S N2S C21S 118.5(3) . . ?
C23S N2S C22S 123.0(4) . . ?
C21S N2S C22S 118.1(4) . . ?
O2S C23S N2S 124.5(4) . . ?
C33S N3S C32S 120.7(3) . . ?
C33S N3S C31S 122.1(3) . . ?
C32S N3S C31S 117.1(3) . . ?
O3S C33S N3S 125.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O112 Pt11 O111 C111 -5.1(3) . . . . ?
N111 Pt11 O111 C111 178.2(3) . . . . ?
N11 Pt11 O111 C111 -92.0(3) 2_675 . . . ?
I5 Pt11 O111 C111 87.9(3) . . . . ?
Pt11 Pt11 O111 C111 -93.8(3) 2_675 . . . ?
O111 Pt11 O112 C112 7.5(3) . . . . ?
N11 Pt11 O112 C112 -180.0(3) . . . . ?
N11 Pt11 O112 C112 98.4(3) 2_675 . . . ?
I5 Pt11 O112 C112 -88.1(3) . . . . ?
Pt11 Pt11 O112 C112 138.8(3) 2_675 . . . ?
O112 Pt11 N11 Pt11 -87.25(12) . . . 2_675 ?
N111 Pt11 N11 Pt11 89.87(13) . . . 2_675 ?
N11 Pt11 N11 Pt11 0.0 2_675 . . 2_675 ?
I5 Pt11 N11 Pt11 -179.70(9) . . . 2_675 ?
Pt11 O111 C111 O114 169.2(2) . . . . ?
Pt11 O111 C111 C113 -15.8(4) . . . . ?
Pt11 O112 C112 O113 -174.0(3) . . . . ?
Pt11 O112 C112 C113 11.1(5) . . . . ?
O113 C112 C113 C111 149.1(4) . . . . ?
O112 C112 C113 C111 -35.9(5) . . . . ?
O113 C112 C113 C115 12.6(5) . . . . ?
O112 C112 C113 C115 -172.5(3) . . . . ?
O113 C112 C113 C114 -83.9(4) . . . . ?
O112 C112 C113 C114 91.0(4) . . . . ?
O114 C111 C113 C112 -146.4(3) . . . . ?
O111 C111 C113 C112 38.6(5) . . . . ?
O114 C111 C113 C115 -9.6(5) . . . . ?
O111 C111 C113 C115 175.4(3) . . . . ?
O114 C111 C113 C114 85.6(4) . . . . ?
O111 C111 C113 C114 -89.5(4) . . . . ?
C112 C113 C114 C127 129.9(7) . . . . ?
C111 C113 C114 C127 -96.8(7) . . . . ?
C115 C113 C114 C127 16.0(7) . . . . ?
C112 C113 C114 C126 101.4(13) . . . . ?
C111 C113 C114 C126 -125.4(13) . . . . ?
C115 C113 C114 C126 -12.5(13) . . . . ?
C112 C113 C115 C126 -98.5(14) . . . . ?
C111 C113 C115 C126 121.7(13) . . . . ?
C114 C113 C115 C126 13.0(13) . . . . ?
C112 C113 C115 C127 -127.2(7) . . . . ?
C111 C113 C115 C127 92.9(7) . . . . ?
C114 C113 C115 C127 -15.8(6) . . . . ?
C113 C115 C126 C114 -13.1(13) . . . . ?
C113 C114 C126 C115 12.9(13) . . . . ?
C113 C114 C127 C115 -16.0(6) . . . . ?
C113 C115 C127 C114 16.3(6) . . . . ?
O212 Pt21 O211 C211 -4.5(3) . . . . ?
N211 Pt21 O211 C211 172.8(3) . . . . ?
N21 Pt21 O211 C211 82.4(3) 2_656 . . . ?
I6 Pt21 O211 C211 -97.2(3) . . . . ?
Pt21 Pt21 O211 C211 84.1(3) 2_656 . . . ?
O211 Pt21 O212 C212 -11.9(3) . . . . ?
N21 Pt21 O212 C212 176.3(3) . . . . ?
N21 Pt21 O212 C212 -102.4(3) 2_656 . . . ?
I6 Pt21 O212 C212 84.7(3) . . . . ?
Pt21 Pt21 O212 C212 -142.6(3) 2_656 . . . ?
O212 Pt21 N21 Pt21 87.34(12) . . . 2_656 ?
N211 Pt21 N21 Pt21 -90.19(13) . . . 2_656 ?
N21 Pt21 N21 Pt21 0.0 2_656 . . 2_656 ?
I6 Pt21 N21 Pt21 179.38(9) . . . 2_656 ?
Pt21 O211 C211 O214 -152.0(3) . . . . ?
Pt21 O211 C211 C213 34.2(4) . . . . ?
Pt21 O212 C212 O213 -178.4(2) . . . . ?
Pt21 O212 C212 C213 -1.9(5) . . . . ?
O213 C212 C213 C211 -150.0(3) . . . . ?
O212 C212 C213 C211 33.6(5) . . . . ?
O213 C212 C213 C214 -16.2(5) . . . . ?
O212 C212 C213 C214 167.3(3) . . . . ?
O213 C212 C213 C215 81.9(4) . . . . ?
O212 C212 C213 C215 -94.6(4) . . . . ?
O214 C211 C213 C212 134.0(4) . . . . ?
O211 C211 C213 C212 -52.2(5) . . . . ?
O214 C211 C213 C214 -1.6(5) . . . . ?
O211 C211 C213 C214 172.1(3) . . . . ?
O214 C211 C213 C215 -95.5(4) . . . . ?
O211 C211 C213 C215 78.3(4) . . . . ?
C212 C213 C214 C216 131.1(3) . . . . ?
C211 C213 C214 C216 -91.8(3) . . . . ?
C215 C213 C214 C216 16.7(3) . . . . ?
C212 C213 C215 C216 -132.6(3) . . . . ?
C211 C213 C215 C216 94.3(3) . . . . ?
C214 C213 C215 C216 -16.4(3) . . . . ?
C213 C214 C216 C215 -16.9(3) . . . . ?
C213 C215 C216 C214 16.6(3) . . . . ?
C3 O1 C2 C1 178.4(4) . . . . ?
C2 O1 C3 C4 169.9(4) . . . . ?
C12S N1S C13S O1S 179.8(4) . . . . ?
C11S N1S C13S O1S 0.7(6) . . . . ?
C21S N2S C23S O2S 4.1(6) . . . . ?
C22S N2S C23S O2S 176.2(4) . . . . ?
C32S N3S C33S O3S -177.0(4) . . . . ?
C31S N3S C33S O3S -0.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H51A O214 0.92 2.07 2.954(4) 159.8 2_665
N11 H51A O211 0.92 2.50 3.287(4) 143.9 2_665
N11 H51B O3S 0.92 2.10 2.960(4) 156.0 2_675
N111 H51C O112 0.91 2.17 2.938(4) 141.8 2_675
N111 H51D O1S 0.91 1.88 2.759(4) 161.8 .
N111 H51E O214 0.91 2.10 2.822(4) 136.0 2_665
N21 H61A O3S 0.92 2.10 2.991(4) 163.0 2_666
N21 H61B O2S 0.92 2.00 2.889(4) 162.3 2_656
N211 H61C O2S 0.91 2.02 2.910(4) 164.4 2_656
N211 H61D O114 0.91 1.91 2.812(4) 168.5 1_545
N211 H61E O3S 0.91 2.06 2.958(4) 167.8 1_545

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.150

_database_code_depnum_ccdc_archive 'CCDC 1022059'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ESI1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"'cis-diamminetetrachloroplatinum(IV) tris(dimethylformamide) hemi(diethylether)'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H27 Cl4 N5 O3.50 Pt'
_chemical_formula_weight         622.27

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.548(2)
_cell_length_b                   10.8403(19)
_cell_length_c                   18.077(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.380(3)
_cell_angle_gamma                90.00
_cell_volume                     2259.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.10

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43406
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.22
_reflns_number_total             5533
_reflns_number_gt                4822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+3.3671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5533
_refine_ls_number_parameters     230
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0453
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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
Pt1 Pt 0.696734(9) 0.471121(10) 0.821221(6) 0.01196(4) Uani 1 1 d . . .
Cl1 Cl 0.80179(7) 0.63412(7) 0.87459(4) 0.01911(15) Uani 1 1 d . . .
Cl2 Cl 0.59400(7) 0.44786(7) 0.92678(4) 0.01886(15) Uani 1 1 d . . .
Cl3 Cl 0.83403(7) 0.32671(7) 0.86246(4) 0.02180(16) Uani 1 1 d . . .
Cl4 Cl 0.78281(7) 0.49497(7) 0.70948(4) 0.02262(17) Uani 1 1 d . . .
N1 N 0.5764(2) 0.5966(2) 0.78222(13) 0.0146(5) Uani 1 1 d . . .
H1A H 0.5536 0.5780 0.7345 0.022 Uiso 1 1 calc R . .
H1B H 0.6080 0.6735 0.7842 0.022 Uiso 1 1 calc R . .
H1C H 0.5139 0.5943 0.8106 0.022 Uiso 1 1 calc R . .
N2 N 0.6034(2) 0.3272(2) 0.77613(14) 0.0156(5) Uani 1 1 d . . .
H2A H 0.5301 0.3529 0.7629 0.023 Uiso 1 1 calc R . .
H2B H 0.6007 0.2653 0.8100 0.023 Uiso 1 1 calc R . .
H2C H 0.6378 0.2992 0.7353 0.023 Uiso 1 1 calc R . .
O2S O 0.4729(2) 0.6051(2) 0.63435(12) 0.0227(5) Uani 1 1 d . . .
O3S O 0.64810(19) 0.3549(2) 1.16431(12) 0.0210(5) Uani 1 1 d . . .
O1S O 0.36540(19) 0.3580(2) 0.74544(14) 0.0282(6) Uani 1 1 d . . .
N2S N 0.4856(2) 0.6552(2) 0.51331(14) 0.0207(6) Uani 1 1 d . . .
N1S N 0.1788(2) 0.4207(3) 0.72999(16) 0.0245(6) Uani 1 1 d . . .
N3S N 0.8124(2) 0.3990(3) 1.10655(15) 0.0233(6) Uani 1 1 d . . .
C33S C 0.7035(3) 0.4167(3) 1.12080(17) 0.0199(6) Uani 1 1 d . . .
H33S H 0.6637 0.4826 1.0956 0.024 Uiso 1 1 calc R . .
C13S C 0.2899(3) 0.4263(3) 0.71735(19) 0.0232(7) Uani 1 1 d . . .
H13S H 0.3135 0.4879 0.6840 0.028 Uiso 1 1 calc R . .
C23S C 0.5290(3) 0.6386(3) 0.58131(17) 0.0209(7) Uani 1 1 d . . .
H23S H 0.6097 0.6534 0.5907 0.025 Uiso 1 1 calc R . .
C21S C 0.3619(3) 0.6385(3) 0.49545(19) 0.0264(7) Uani 1 1 d . . .
H21A H 0.3308 0.5785 0.5296 0.040 Uiso 1 1 calc R . .
H21B H 0.3498 0.6083 0.4445 0.040 Uiso 1 1 calc R . .
H21C H 0.3219 0.7176 0.5002 0.040 Uiso 1 1 calc R . .
C22S C 0.5557(3) 0.7046(4) 0.45524(19) 0.0326(9) Uani 1 1 d . . .
H22A H 0.6364 0.7130 0.4745 0.049 Uiso 1 1 calc R . .
H22B H 0.5255 0.7856 0.4396 0.049 Uiso 1 1 calc R . .
H22C H 0.5520 0.6483 0.4128 0.049 Uiso 1 1 calc R . .
C11S C 0.1360(3) 0.3299(4) 0.7803(2) 0.0341(9) Uani 1 1 d . . .
H11A H 0.1158 0.2541 0.7529 0.051 Uiso 1 1 calc R . .
H11B H 0.0669 0.3623 0.8027 0.051 Uiso 1 1 calc R . .
H11C H 0.1961 0.3119 0.8193 0.051 Uiso 1 1 calc R . .
C12S C 0.0938(4) 0.4975(4) 0.6894(4) 0.0733(19) Uani 1 1 d . . .
H12A H 0.1335 0.5643 0.6646 0.110 Uiso 1 1 calc R . .
H12B H 0.0404 0.5327 0.7239 0.110 Uiso 1 1 calc R . .
H12C H 0.0500 0.4474 0.6523 0.110 Uiso 1 1 calc R . .
C31S C 0.8781(4) 0.2996(5) 1.1429(3) 0.0682(18) Uani 1 1 d . . .
H31A H 0.8446 0.2799 1.1901 0.102 Uiso 1 1 calc R . .
H31B H 0.9589 0.3254 1.1522 0.102 Uiso 1 1 calc R . .
H31C H 0.8750 0.2265 1.1110 0.102 Uiso 1 1 calc R . .
C32S C 0.8708(3) 0.4694(3) 1.05126(19) 0.0292(8) Uani 1 1 d . . .
H32A H 0.8189 0.5343 1.0311 0.044 Uiso 1 1 calc R . .
H32B H 0.8916 0.4144 1.0111 0.044 Uiso 1 1 calc R . .
H32C H 0.9412 0.5070 1.0743 0.044 Uiso 1 1 calc R . .
O4S O 1.0000 1.0000 1.0000 0.0591(14) Uani 1 2 d SD . .
C41S C 0.9894(8) 0.8844(9) 1.0160(5) 0.047(3) Uiso 0.456(12) 1 d PD A 1
C42S C 0.8707(10) 0.8526(12) 1.0354(7) 0.055(3) Uiso 0.456(12) 1 d PD A 1
C43S C 0.8969(9) 0.9379(9) 1.0143(6) 0.064(3) Uiso 0.544(12) 1 d PD A 2
C44S C 0.9060(8) 0.8099(8) 1.0402(5) 0.041(2) Uiso 0.544(12) 1 d PD A 2


_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
Pt1 N2 2.038(2) . ?
Pt1 N1 2.041(2) . ?
Pt1 Cl4 2.3177(8) . ?
Pt1 Cl2 2.3193(8) . ?
Pt1 Cl3 2.3196(8) . ?
Pt1 Cl1 2.3209(8) . ?
O2S C23S 1.243(4) . ?
O3S C33S 1.239(4) . ?
O1S C13S 1.230(4) . ?
N2S C23S 1.312(4) . ?
N2S C21S 1.458(4) . ?
N2S C22S 1.464(4) . ?
N1S C13S 1.318(4) . ?
N1S C11S 1.447(5) . ?
N1S C12S 1.454(5) . ?
N3S C33S 1.313(4) . ?
N3S C31S 1.452(5) . ?
N3S C32S 1.455(4) . ?
O4S C41S 1.293(10) 3_777 ?
O4S C41S 1.293(10) . ?
O4S C43S 1.405(10) . ?
O4S C43S 1.405(10) 3_777 ?
C41S C42S 1.476(12) . ?
C43S C44S 1.466(11) . ?

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
N2 Pt1 N1 92.23(10) . . ?
N2 Pt1 Cl4 88.89(7) . . ?
N1 Pt1 Cl4 86.73(7) . . ?
N2 Pt1 Cl2 87.81(7) . . ?
N1 Pt1 Cl2 89.18(7) . . ?
Cl4 Pt1 Cl2 174.64(3) . . ?
N2 Pt1 Cl3 86.97(8) . . ?
N1 Pt1 Cl3 178.53(7) . . ?
Cl4 Pt1 Cl3 92.02(3) . . ?
Cl2 Pt1 Cl3 92.02(3) . . ?
N2 Pt1 Cl1 178.99(7) . . ?
N1 Pt1 Cl1 87.98(8) . . ?
Cl4 Pt1 Cl1 92.11(3) . . ?
Cl2 Pt1 Cl1 91.20(3) . . ?
Cl3 Pt1 Cl1 92.84(3) . . ?
C23S N2S C21S 120.4(3) . . ?
C23S N2S C22S 121.7(3) . . ?
C21S N2S C22S 117.5(3) . . ?
C13S N1S C11S 120.9(3) . . ?
C13S N1S C12S 121.5(3) . . ?
C11S N1S C12S 117.4(3) . . ?
C33S N3S C31S 120.1(3) . . ?
C33S N3S C32S 123.1(3) . . ?
C31S N3S C32S 116.7(3) . . ?
O3S C33S N3S 125.5(3) . . ?
O1S C13S N1S 125.0(3) . . ?
O2S C23S N2S 125.1(3) . . ?
C41S O4S C41S 180.0(9) 3_777 . ?
C41S O4S C43S 126.7(6) 3_777 . ?
C41S O4S C43S 53.3(6) . . ?
C41S O4S C43S 53.3(6) 3_777 3_777 ?
C41S O4S C43S 126.7(6) . 3_777 ?
C43S O4S C43S 179.998(2) . 3_777 ?
O4S C41S C42S 112.4(9) . . ?
O4S C43S C44S 117.9(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31S N3S C33S O3S 0.2(6) . . . . ?
C32S N3S C33S O3S 175.8(3) . . . . ?
C11S N1S C13S O1S 0.2(5) . . . . ?
C12S N1S C13S O1S -174.3(4) . . . . ?
C21S N2S C23S O2S 2.2(5) . . . . ?
C22S N2S C23S O2S 174.9(3) . . . . ?
C41S O4S C41S C42S -165(29) 3_777 . . . ?
C43S O4S C41S C42S -6.0(8) . . . . ?
C43S O4S C41S C42S 174.0(8) 3_777 . . . ?
C41S O4S C43S C44S -172.7(7) 3_777 . . . ?
C41S O4S C43S C44S 7.3(7) . . . . ?
C43S O4S C43S C44S -52(14) 3_777 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.117


_database_code_depnum_ccdc_archive 'CCDC 1022060'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ESI2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'cis-diamminetetrachloroplatinum(IV) tris(bimethylsulfoxide)'  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 Cl4 N2 O3 Pt S3'
_chemical_formula_weight         605.34

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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.5555(12)
_cell_length_b                   10.4647(13)
_cell_length_c                   10.0797(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.763(2)
_cell_angle_gamma                90.00
_cell_volume                     948.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.77

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    8.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4041
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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_reflns_number            19728
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.77
_reflns_number_total             2598
_reflns_number_gt                2487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0132P)²+0.6664P] where P=(Fo²+2Fc²)/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         2598
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0139
_refine_ls_wR_factor_ref         0.0322
_refine_ls_wR_factor_gt          0.0314
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Pt1 Pt 0.267270(11) 1.2500 0.265631(10) 0.00880(4) Uani 1 2 d S . .
Cl1 Cl 0.13423(7) 1.2500 0.41895(7) 0.01444(13) Uani 1 2 d S . .
Cl2 Cl 0.41392(8) 1.2500 0.12435(7) 0.01576(13) Uani 1 2 d S . .
Cl3 Cl 0.11858(6) 1.09065(5) 0.12933(5) 0.01803(10) Uani 1 1 d . . .
N1 N 0.39949(18) 1.11005(16) 0.38789(16) 0.0115(3) Uani 1 1 d . . .
H1A H 0.4817 1.0995 0.3627 0.017 Uiso 1 1 calc R . .
H1B H 0.3478 1.0353 0.3750 0.017 Uiso 1 1 calc R . .
H1C H 0.4276 1.1332 0.4802 0.017 Uiso 1 1 calc R . .
S2S S 0.27228(10) 0.78704(9) 0.29925(10) 0.0115(2) Uani 0.50 1 d P A -1
O2S O 0.3574(3) 0.6730(3) 0.3812(3) 0.0135(6) Uani 0.50 1 d P A -1
C21S C 0.2562(4) 0.760(3) 0.1198(3) 0.015(3) Uani 0.50 1 d P A -1
H21A H 0.3519 0.7769 0.1076 0.023 Uiso 0.50 1 calc PR A -1
H21B H 0.1802 0.8166 0.0585 0.023 Uiso 0.50 1 calc PR A -1
H21C H 0.2276 0.6706 0.0948 0.023 Uiso 0.50 1 calc PR A -1
C22S C 0.0810(4) 0.744(4) 0.2798(4) 0.022(2) Uani 0.50 1 d P A -1
H22A H 0.0548 0.6637 0.2275 0.033 Uiso 0.50 1 calc PR A -1
H22B H 0.0137 0.8119 0.2282 0.033 Uiso 0.50 1 calc PR A -1
H22C H 0.0720 0.7339 0.3732 0.033 Uiso 0.50 1 calc PR A -1
S1S S 0.26914(15) 1.06705(16) 0.71030(13) 0.0127(3) Uani 0.501(3) 1 d P B 1
C12S C 0.1749(5) 0.9426(5) 0.5929(5) 0.0218(10) Uani 0.501(3) 1 d P B 1
H12A H 0.1555 0.9700 0.4954 0.033 Uiso 0.501(3) 1 calc PR B 1
H12B H 0.0805 0.9237 0.6071 0.033 Uiso 0.501(3) 1 calc PR B 1
H12C H 0.2371 0.8657 0.6119 0.033 Uiso 0.501(3) 1 calc PR B 1
C11S C 0.2958(5) 0.9828(4) 0.8710(4) 0.0205(10) Uani 0.501(3) 1 d P B 1
H11A H 0.3532 0.9048 0.8726 0.031 Uiso 0.501(3) 1 calc PR B 1
H11B H 0.1988 0.9601 0.8776 0.031 Uiso 0.501(3) 1 calc PR B 1
H11C H 0.3499 1.0372 0.9511 0.031 Uiso 0.501(3) 1 calc PR B 1
O1S O 0.4205(3) 1.0788(3) 0.6934(3) 0.0137(7) Uani 0.501(3) 1 d P B 1
S1SB S 0.22392(15) 1.00822(17) 0.67273(13) 0.0142(4) Uani 0.499(3) 1 d P B 2
O1SB O 0.2848(3) 0.9349(3) 0.5739(3) 0.0162(7) Uani 0.499(3) 1 d P B 2
C1SB C 0.3753(5) 1.1043(4) 0.7777(5) 0.0222(10) Uani 0.499(3) 1 d P B 2
H1S1 H 0.4612 1.0496 0.8239 0.033 Uiso 0.499(3) 1 calc PR B 2
H1S2 H 0.3460 1.1495 0.8494 0.033 Uiso 0.499(3) 1 calc PR B 2
H1S3 H 0.4016 1.1666 0.7174 0.033 Uiso 0.499(3) 1 calc PR B 2
C2SB C 0.2213(5) 0.9006(4) 0.8087(4) 0.0191(9) Uani 0.499(3) 1 d P B 2
H2S1 H 0.1472 0.8337 0.7690 0.029 Uiso 0.499(3) 1 calc PR B 2
H2S2 H 0.1955 0.9474 0.8815 0.029 Uiso 0.499(3) 1 calc PR B 2
H2S3 H 0.3197 0.8616 0.8506 0.029 Uiso 0.499(3) 1 calc PR B 2


_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
Pt1 N1 2.0511(16) 4_585 ?
Pt1 N1 2.0511(16) . ?
Pt1 Cl1 2.3093(7) . ?
Pt1 Cl2 2.3110(7) . ?
Pt1 Cl3 2.3166(5) . ?
Pt1 Cl3 2.3166(5) 4_585 ?
S2S O2S 1.521(3) . ?
S2S C21S 1.786(7) . ?
S2S C22S 1.827(11) . ?
S1S O1S 1.517(3) . ?
S1S C12S 1.785(5) . ?
S1S C11S 1.786(4) . ?
S1SB O1SB 1.520(3) . ?
S1SB C2SB 1.781(4) . ?
S1SB C1SB 1.785(5) . ?

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 Pt1 N1 91.13(9) 4_585 . ?
N1 Pt1 Cl1 87.97(5) 4_585 . ?
N1 Pt1 Cl1 87.97(5) . . ?
N1 Pt1 Cl2 89.52(5) 4_585 . ?
N1 Pt1 Cl2 89.52(5) . . ?
Cl1 Pt1 Cl2 176.41(2) . . ?
N1 Pt1 Cl3 179.46(5) 4_585 . ?
N1 Pt1 Cl3 88.40(5) . . ?
Cl1 Pt1 Cl3 91.767(19) . . ?
Cl2 Pt1 Cl3 90.725(19) . . ?
N1 Pt1 Cl3 88.40(5) 4_585 4_585 ?
N1 Pt1 Cl3 179.46(5) . 4_585 ?
Cl1 Pt1 Cl3 91.767(19) . 4_585 ?
Cl2 Pt1 Cl3 90.726(19) . 4_585 ?
Cl3 Pt1 Cl3 92.08(3) . 4_585 ?
O2S S2S C21S 105.8(10) . . ?
O2S S2S C22S 101.4(12) . . ?
C21S S2S C22S 96.4(5) . . ?
O1S S1S C12S 105.73(19) . . ?
O1S S1S C11S 107.03(19) . . ?
C12S S1S C11S 97.2(2) . . ?
O1SB S1SB C2SB 107.1(2) . . ?
O1SB S1SB C1SB 105.1(2) . . ?
C2SB S1SB C1SB 96.9(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.77
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.093

_database_code_depnum_ccdc_archive 'CCDC 1022061'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ESI3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"'cis,trans-diamminedihydroxo(1,1-cyclobutanedicaboxylato)platinum(IV)  trihydrate'"

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H14 N2 O6 Pt, 3(H2 O)'
_chemical_formula_sum            'C6 H20 N2 O9 Pt'
_chemical_formula_weight         459.33

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'
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                   6.0601(3)
_cell_length_b                   9.5144(4)
_cell_length_c                   11.3376(5)
_cell_angle_alpha                97.4050(10)
_cell_angle_beta                 99.9990(10)
_cell_angle_gamma                91.2960(10)
_cell_volume                     637.73(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    263
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      30.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    11.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2882
_exptl_absorpt_correction_T_max  0.8094
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            12172
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.88
_reflns_number_total             3016
_reflns_number_gt                2910
_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 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0201P)²+0.7124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3016
_refine_ls_number_parameters     185
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0347
_refine_ls_wR_factor_gt          0.0342
_refine_ls_goodness_of_fit_ref   1.049
_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
Pt1 Pt 0.176164(13) 0.265327(9) 0.457792(8) 0.01019(4) Uani 1 1 d . . .
O2 O 0.4444(3) 0.20892(19) 0.38390(17) 0.0139(3) Uani 1 1 d . . .
O5 O 0.3491(3) 0.4379(2) 0.55116(18) 0.0168(4) Uani 1 1 d . . .
H5 H 0.3830 0.4265 0.6242 0.025 Uiso 1 1 calc R . .
O1 O 0.0641(3) 0.38398(19) 0.32815(17) 0.0154(4) Uani 1 1 d . . .
O6 O 0.0031(3) 0.09113(19) 0.36894(18) 0.0152(4) Uani 1 1 d . . .
H6 H -0.1065 0.1145 0.3203 0.023 Uiso 1 1 calc R . .
N1 N 0.2785(3) 0.1492(2) 0.5932(2) 0.0136(4) Uani 1 1 d . . .
H1A H 0.2683 0.2008 0.6653 0.020 Uiso 1 1 calc R . .
H1B H 0.4234 0.1263 0.5929 0.020 Uiso 1 1 calc R . .
H1C H 0.1899 0.0685 0.5824 0.020 Uiso 1 1 calc R . .
N2 N -0.0879(4) 0.3277(2) 0.5356(2) 0.0143(4) Uani 1 1 d . . .
H2A H -0.0418 0.3992 0.5971 0.021 Uiso 1 1 calc R . .
H2B H -0.1454 0.2531 0.5651 0.021 Uiso 1 1 calc R . .
H2C H -0.1952 0.3588 0.4795 0.021 Uiso 1 1 calc R . .
O21 O 0.6247(3) 0.1690(3) 0.23295(19) 0.0283(5) Uani 1 1 d . . .
C3 C 0.2671(4) 0.2575(3) 0.1782(2) 0.0167(5) Uani 1 1 d . . .
C5 C 0.1432(5) 0.1213(3) 0.0961(3) 0.0224(6) Uani 1 1 d . . .
H5A H 0.1860 0.0312 0.1269 0.027 Uiso 1 1 calc R . .
H5B H -0.0219 0.1268 0.0783 0.027 Uiso 1 1 calc R . .
C4 C 0.3547(5) 0.2950(3) 0.0635(3) 0.0208(6) Uani 1 1 d . . .
H4A H 0.2842 0.3781 0.0309 0.025 Uiso 1 1 calc R . .
H4B H 0.5202 0.3057 0.0749 0.025 Uiso 1 1 calc R . .
C2 C 0.0996(4) 0.3614(3) 0.2182(3) 0.0199(5) Uani 1 1 d . . .
C6 C 0.2591(5) 0.1525(3) -0.0084(3) 0.0245(6) Uani 1 1 d . . .
H6A H 0.3756 0.0851 -0.0248 0.029 Uiso 1 1 calc R . .
H6B H 0.1532 0.1622 -0.0836 0.029 Uiso 1 1 calc R . .
O11 O -0.0093(4) 0.4259(3) 0.1419(2) 0.0436(7) Uani 1 1 d . . .
C1 C 0.4566(4) 0.2112(3) 0.2706(2) 0.0161(5) Uani 1 1 d . . .
O1S O 0.2480(3) -0.1307(2) 0.32890(18) 0.0167(4) Uani 1 1 d D . .
H1S1 H 0.159(5) -0.069(3) 0.331(3) 0.025 Uiso 1 1 d D . .
H2S1 H 0.218(6) -0.178(3) 0.261(2) 0.025 Uiso 1 1 d D . .
O2S O 0.3325(4) 0.3907(2) 0.7819(2) 0.0294(5) Uani 1 1 d D . .
H1S2 H 0.488(3) 0.399(3) 0.811(3) 0.044 Uiso 1 1 d D . .
H2S2 H 0.229(5) 0.430(4) 0.808(4) 0.044 Uiso 1 1 d D . .
O3S O 0.2430(4) 0.6912(3) 0.1123(2) 0.0321(5) Uani 1 1 d D . .
H2S3 H 0.190(7) 0.675(5) 0.0376(19) 0.048 Uiso 1 1 d D . .
H1S3 H 0.174(7) 0.616(3) 0.120(4) 0.048 Uiso 1 1 d D . .


_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
Pt1 O6 1.9965(18) . ?
Pt1 O5 2.0009(18) . ?
Pt1 O1 2.0029(18) . ?
Pt1 O2 2.0072(18) . ?
Pt1 N2 2.022(2) . ?
Pt1 N1 2.025(2) . ?
O2 C1 1.302(3) . ?
O1 C2 1.293(3) . ?
O21 C1 1.228(3) . ?
C3 C2 1.517(4) . ?
C3 C1 1.528(4) . ?
C3 C4 1.565(4) . ?
C3 C5 1.585(4) . ?
C5 C6 1.535(4) . ?
C4 C6 1.534(4) . ?
C2 O11 1.232(4) . ?

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
O6 Pt1 O5 178.41(7) . . ?
O6 Pt1 O1 93.31(8) . . ?
O5 Pt1 O1 88.08(8) . . ?
O6 Pt1 O2 90.57(7) . . ?
O5 Pt1 O2 90.12(8) . . ?
O1 Pt1 O2 92.73(7) . . ?
O6 Pt1 N2 91.32(8) . . ?
O5 Pt1 N2 87.98(8) . . ?
O1 Pt1 N2 87.32(8) . . ?
O2 Pt1 N2 178.10(7) . . ?
O6 Pt1 N1 87.12(8) . . ?
O5 Pt1 N1 91.45(8) . . ?
O1 Pt1 N1 177.32(7) . . ?
O2 Pt1 N1 89.91(8) . . ?
N2 Pt1 N1 90.02(9) . . ?
C1 O2 Pt1 124.26(16) . . ?
C2 O1 Pt1 124.93(17) . . ?
C2 C3 C1 120.4(2) . . ?
C2 C3 C4 112.5(2) . . ?
C1 C3 C4 111.4(2) . . ?
C2 C3 C5 111.1(2) . . ?
C1 C3 C5 109.2(2) . . ?
C4 C3 C5 87.4(2) . . ?
C6 C5 C3 90.3(2) . . ?
C6 C4 C3 91.1(2) . . ?
O11 C2 O1 118.6(3) . . ?
O11 C2 C3 118.3(3) . . ?
O1 C2 C3 123.1(2) . . ?
C4 C6 C5 90.3(2) . . ?
O21 C1 O2 119.3(2) . . ?
O21 C1 C3 116.9(2) . . ?
O2 C1 C3 123.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.109

_database_code_depnum_ccdc_archive 'CCDC 1022062'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ESI4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'fac-triamminetribromoplatinum(IV) bromide dimethylformamide solvate' 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H9 Br3 N3 Pt, C3 H7 N O, Br'
_chemical_formula_sum            'C3 H16 Br4 N4 O Pt'
_chemical_formula_weight         638.88

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'
Br Br -0.2901 2.4595 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.5922(5)
_cell_length_b                   11.0012(8)
_cell_length_c                   18.9288(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3610(10)
_cell_angle_gamma                90.00
_cell_volume                     1361.44(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    364
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      30.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152.0
_exptl_absorpt_coefficient_mu    22.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3590
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            27014
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.68
_reflns_number_total             3508
_reflns_number_gt                3289
_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 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0105P)²+2.6168P] where P=(Fo²+2Fc²)/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         3508
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0327
_refine_ls_wR_factor_gt          0.0322
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt -1.196886(14) 0.095125(9) 0.679626(5) 0.00654(3) Uani 1 1 d . . .
Br1 Br -0.92402(4) 0.24055(3) 0.716658(15) 0.01131(6) Uani 1 1 d . . .
Br2 Br -0.95297(4) -0.07375(2) 0.687944(15) 0.01215(6) Uani 1 1 d . . .
Br3 Br -0.18822(4) 0.35933(3) 0.015700(15) 0.01290(6) Uani 1 1 d . . .
Br4 Br -1.26531(4) 0.06915(3) 0.802860(15) 0.01378(6) Uani 1 1 d . . .
N2 N -1.1483(3) 0.1199(2) 0.57497(12) 0.0099(4) Uani 1 1 d . . .
H2A H -1.2090 0.0585 0.5478 0.015 Uiso 1 1 calc R . .
H2B H -1.0115 0.1198 0.5721 0.015 Uiso 1 1 calc R . .
H2C H -1.2029 0.1922 0.5589 0.015 Uiso 1 1 calc R . .
N3 N -1.4021(3) 0.2385(2) 0.67037(12) 0.0097(4) Uani 1 1 d . . .
H3A H -1.3448 0.3036 0.6508 0.015 Uiso 1 1 calc R . .
H3B H -1.4336 0.2589 0.7143 0.015 Uiso 1 1 calc R . .
H3C H -1.5180 0.2161 0.6420 0.015 Uiso 1 1 calc R . .
N1 N -1.4276(4) -0.0298(2) 0.64727(13) 0.0128(5) Uani 1 1 d . . .
H1A H -1.5288 0.0074 0.6178 0.019 Uiso 1 1 calc R . .
H1B H -1.4795 -0.0593 0.6861 0.019 Uiso 1 1 calc R . .
H1C H -1.3752 -0.0922 0.6237 0.019 Uiso 1 1 calc R . .
N1S N -1.2408(4) 0.4353(2) 0.44634(13) 0.0115(5) Uani 1 1 d . . .
O1S O -1.2675(3) 0.3664(2) 0.55783(11) 0.0160(4) Uani 1 1 d . . .
C3S C -1.2633(4) 0.4504(3) 0.51434(15) 0.0119(5) Uani 1 1 d . . .
H3S H -1.2771 0.5311 0.5309 0.014 Uiso 1 1 calc R . .
C2S C -1.2309(5) 0.5380(3) 0.39805(16) 0.0150(6) Uani 1 1 d . . .
H2S1 H -1.2466 0.6140 0.4238 0.022 Uiso 1 1 calc R . .
H2S2 H -1.3410 0.5310 0.3582 0.022 Uiso 1 1 calc R . .
H2S3 H -1.0984 0.5378 0.3797 0.022 Uiso 1 1 calc R . .
C1S C -1.2190(6) 0.3128(3) 0.41843(17) 0.0219(7) Uani 1 1 d . . .
H1S1 H -1.0803 0.2829 0.4338 0.033 Uiso 1 1 calc R . .
H1S2 H -1.2436 0.3147 0.3663 0.033 Uiso 1 1 calc R . .
H1S3 H -1.3185 0.2586 0.4365 0.033 Uiso 1 1 calc R . .


_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
Pt1 N2 2.065(2) . ?
Pt1 N3 2.071(2) . ?
Pt1 N1 2.083(2) . ?
Pt1 Br1 2.4420(3) . ?
Pt1 Br4 2.4487(3) . ?
Pt1 Br2 2.4489(3) . ?
N1S C3S 1.325(4) . ?
N1S C2S 1.459(4) . ?
N1S C1S 1.462(4) . ?
O1S C3S 1.240(4) . ?

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
N2 Pt1 N3 89.91(9) . . ?
N2 Pt1 N1 90.12(9) . . ?
N3 Pt1 N1 91.92(10) . . ?
N2 Pt1 Br1 89.42(7) . . ?
N3 Pt1 Br1 88.53(7) . . ?
N1 Pt1 Br1 179.36(7) . . ?
N2 Pt1 Br4 178.13(7) . . ?
N3 Pt1 Br4 88.37(7) . . ?
N1 Pt1 Br4 89.22(7) . . ?
Br1 Pt1 Br4 91.251(10) . . ?
N2 Pt1 Br2 88.87(7) . . ?
N3 Pt1 Br2 178.78(7) . . ?
N1 Pt1 Br2 88.10(7) . . ?
Br1 Pt1 Br2 91.441(11) . . ?
Br4 Pt1 Br2 92.853(10) . . ?
C3S N1S C2S 122.1(2) . . ?
C3S N1S C1S 119.7(2) . . ?
C2S N1S C1S 118.2(2) . . ?
O1S C3S N1S 124.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2S N1S C3S O1S -178.2(3) . . . . ?
C1S N1S C3S O1S 0.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Br3 0.91 2.55 3.442(2) 167.3 2_345
N2 H2B Br3 0.91 2.51 3.374(2) 157.7 4_566
N2 H2C O1S 0.91 1.96 2.831(3) 159.0 .
N3 H3A O1S 0.91 2.02 2.791(3) 142.1 .
N3 H3A Br4 0.91 3.11 3.816(2) 135.9 2_256
N3 H3B Br2 0.91 2.78 3.610(2) 152.0 2_256
N3 H3C Br3 0.91 2.64 3.446(2) 147.9 4_466
N1 H1A Br3 0.91 2.54 3.402(3) 157.5 4_466
N1 H1B Br1 0.91 2.99 3.823(2) 153.1 2_246
N1 H1B Br2 0.91 3.13 3.675(2) 120.4 1_455
N1 H1C Br3 0.91 2.78 3.491(2) 136.3 2_345

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.68
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.766
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.128

_database_code_depnum_ccdc_archive 'CCDC 1022063'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ESI5



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 'fac-triamminetrichloroplatinum(IV) chloride mono(dimethylformamide)'

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'Cl3 H9 N3 Pt, C3 H7 N O, Cl'

_chemical_formula_sum            'C3 H16 Cl4 N4 O Pt'

_chemical_formula_weight         461.09



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           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/n



loop_

_symmetry_equiv_pos_as_xyz




'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'



_cell_length_a                   6.3996(14)

_cell_length_b                   10.711(2)

_cell_length_c                   18.334(4)

_cell_angle_alpha                90.00

_cell_angle_beta                 96.665(3)

_cell_angle_gamma                90.00

_cell_volume                     1248.3(5)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    419

_cell_measurement_theta_min      2.21

_cell_measurement_theta_max      28.54



_exptl_crystal_description       prism

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.09

_exptl_crystal_size_mid          0.05

_exptl_crystal_size_min          0.02

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.453

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             864

_exptl_absorpt_coefficient_mu    12.070

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.4097

_exptl_absorpt_correction_T_max  0.7943

_exptl_absorpt_process_details   'Blessing, 1995'



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      100(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            23701

_diffrn_reflns_av_R_equivalents  0.0696

_diffrn_reflns_av_sigmaI/netI    0.0421

_diffrn_reflns_limit_h_min       -8

_diffrn_reflns_limit_h_max       8

_diffrn_reflns_limit_k_min       -14

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         2.21

_diffrn_reflns_theta_max         28.54

_reflns_number_total             3185

_reflns_number_gt                2632

_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 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 > 2sigma(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.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0295P)²+3.6382P] where P=(Fo²+2Fc²)/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         3185

_refine_ls_number_parameters     123

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0456

_refine_ls_R_factor_gt           0.0325

_refine_ls_wR_factor_ref         0.0728

_refine_ls_wR_factor_gt          0.0674

_refine_ls_goodness_of_fit_ref   1.073

_refine_ls_restrained_S_all      1.073

_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





























Pt1 Pt 1.19471(3) 0.412786(19) 0.318949(12) 0.01449(7) Uani 1 1 d . . .
Cl1 Cl 0.9538(2) 0.57505(13) 0.31232(9) 0.0233(3) Uani 1 1 d . . .
Cl2 Cl 0.9333(2) 0.26898(13) 0.28373(8) 0.0213(3) Uani 1 1 d . . .
Cl3 Cl 1.2606(2) 0.44104(15) 0.19876(8) 0.0256(3) Uani 1 1 d . . .
N1 N 1.4088(7) 0.2693(4) 0.3265(3) 0.0185(10) Uani 1 1 d . . .
H1A H 1.5212 0.2899 0.3593 0.028 Uiso 1 1 calc R . .
H1B H 1.4527 0.2557 0.2817 0.028 Uiso 1 1 calc R . .
H1C H 1.3474 0.1988 0.3417 0.028 Uiso 1 1 calc R . .
N2 N 1.4273(8) 0.5408(5) 0.3513(3) 0.0226(11) Uani 1 1 d . . .
H2A H 1.3721 0.6048 0.3755 0.034 Uiso 1 1 calc R . .
H2B H 1.4815 0.5710 0.3111 0.034 Uiso 1 1 calc R . .
H2C H 1.5312 0.5032 0.3817 0.034 Uiso 1 1 calc R . .
N3 N 1.1442(8) 0.3854(5) 0.4261(3) 0.0179(10) Uani 1 1 d . . .
H3A H 1.2002 0.3108 0.4420 0.027 Uiso 1 1 calc R . .
H3B H 1.0035 0.3853 0.4295 0.027 Uiso 1 1 calc R . .
H3C H 1.2065 0.4479 0.4544 0.027 Uiso 1 1 calc R . .
Cl1C Cl 0.6829(2) 0.36853(15) 0.47908(9) 0.0257(3) Uani 1 1 d . . .
O1S O 1.2710(8) 0.1350(4) 0.4428(2) 0.0291(10) Uani 1 1 d . . .
N1S N 1.2362(8) 0.0612(5) 0.5561(3) 0.0216(11) Uani 1 1 d . . .
C3S C 1.2643(10) 0.0481(6) 0.4863(4) 0.0225(13) Uani 1 1 d . . .
H3S H 1.2805 -0.0342 0.4685 0.027 Uiso 1 1 calc . . .
C2S C 1.2276(11) -0.0452(6) 0.6050(4) 0.0291(15) Uani 1 1 d . . .
H2S1 H 1.2360 -0.1226 0.5771 0.044 Uiso 1 1 calc R . .
H2S2 H 1.0950 -0.0434 0.6269 0.044 Uiso 1 1 calc R . .
H2S3 H 1.3459 -0.0411 0.6440 0.044 Uiso 1 1 calc R . .
C1S C 1.2109(13) 0.1846(6) 0.5858(4) 0.0350(17) Uani 1 1 d . . .
H1S1 H 1.3186 0.2403 0.5701 0.052 Uiso 1 1 calc R . .
H1S2 H 1.2260 0.1804 0.6395 0.052 Uiso 1 1 calc R . .
H1S3 H 1.0710 0.2168 0.5678 0.052 Uiso 1 1 calc R . .






_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










Pt1 N3 2.049(5) . ?
Pt1 N1 2.053(5) . ?
Pt1 N2 2.060(5) . ?
Pt1 Cl2 2.3103(14) . ?
Pt1 Cl3 2.3110(16) . ?
Pt1 Cl1 2.3172(14) . ?
O1S C3S 1.231(8) . ?
N1S C3S 1.320(8) . ?
N1S C1S 1.446(8) . ?
N1S C2S 1.454(8) . ?



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



















N3 Pt1 N1 90.39(19) . . ?
N3 Pt1 N2 90.5(2) . . ?
N1 Pt1 N2 91.4(2) . . ?
N3 Pt1 Cl2 89.02(14) . . ?
N1 Pt1 Cl2 88.61(15) . . ?
N2 Pt1 Cl2 179.47(15) . . ?
N3 Pt1 Cl3 178.42(14) . . ?
N1 Pt1 Cl3 88.15(14) . . ?
N2 Pt1 Cl3 88.97(16) . . ?
Cl2 Pt1 Cl3 91.56(6) . . ?
N3 Pt1 Cl1 88.83(14) . . ?
N1 Pt1 Cl1 179.16(14) . . ?
N2 Pt1 Cl1 88.27(15) . . ?
Cl2 Pt1 Cl1 91.70(6) . . ?
Cl3 Pt1 Cl1 92.62(6) . . ?
C3S N1S C1S 119.7(5) . . ?
C3S N1S C2S 122.2(5) . . ?
C1S N1S C2S 118.1(6) . . ?
O1S C3S N1S 124.6(6) . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        28.54

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         2.064

_refine_diff_density_min         -1.050

_refine_diff_density_rms         0.221




#===END

_database_code_depnum_ccdc_archive 'CCDC 1022064'
