# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1417850'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H7 N O, C6 H13 Br N2 O5 Pt'
_chemical_formula_sum            'C9 H20 Br N3 O6 Pt'
_chemical_formula_weight         541.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a m d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   16.87350(10)
_cell_length_b                   16.87350(10)
_cell_length_c                   24.1091(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6864.22(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3984
_cell_measurement_theta_min      3.1942
_cell_measurement_theta_max      71.5586

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4096
_exptl_absorpt_coefficient_mu    18.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6681
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         71.69
_reflns_number_total             1769
_reflns_number_gt                1673
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.

those DMF solvent molecules are disordered along the cell and their atom
electron density are quite diffuse, for this reason the DMF solvent
molecule is refined isotropically only with half site occupancy. Restraints
on distance (DFIX 1.47 N3 C7 N3 C8, DFIX 1.43 N3 C6, DFIX 1.21 O5 C6) have
been applied on the atoms (N, O, C) to make their bond distances to be more
reasonable.Disordered atoms N2 and O2 in the core structure are suffered
from non-positive definite (NPD),therefore restraints on displacement
parameter (ISOR 0.01 0.02 N2 O2) have been applied to fix these badly
behaved ellipsoids to arrive at more appropriate values of anisotropic
displacement parameters (ADP).
;

_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)+(0.0717P)²+46.0181P] 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         1769
_refine_ls_number_parameters     131
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_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
O5 O 0.7526(10) 0.5079(9) 0.3939(4) 0.073(4) Uiso 0.50 1 d PD A -1
N3 N 0.6677(10) 0.5443(10) 0.4627(7) 0.072(4) Uiso 0.50 1 d PD A -1
C6 C 0.7370(12) 0.5076(13) 0.4431(7) 0.078(5) Uiso 0.50 1 d PD A -1
H6 H 0.7719 0.4824 0.4684 0.093 Uiso 0.50 1 calc PR A -1
C7 C 0.609(2) 0.591(2) 0.4289(15) 0.154(15) Uiso 0.50 1 d PD A -1
H7A H 0.6271 0.5930 0.3903 0.231 Uiso 0.50 1 calc PR A -1
H7B H 0.6052 0.6448 0.4437 0.231 Uiso 0.50 1 calc PR A -1
H7C H 0.5572 0.5651 0.4307 0.231 Uiso 0.50 1 calc PR A -1
C8 C 0.6588(15) 0.5291(13) 0.5205(7) 0.081(6) Uiso 0.50 1 d PD A -1
H8A H 0.7026 0.4958 0.5333 0.121 Uiso 0.50 1 calc PR A -1
H8B H 0.6084 0.5017 0.5270 0.121 Uiso 0.50 1 calc PR A -1
H8C H 0.6592 0.5794 0.5408 0.121 Uiso 0.50 1 calc PR A -1
Pt1 Pt 0.78592(2) 0.26219(7) 0.391786(15) 0.0176(3) Uani 0.50 1 d P . -1
Br1 Br 0.65013(7) 0.26934(10) 0.42944(5) 0.0441(7) Uani 0.50 1 d P . -1
N1 N 0.7557(13) 0.1797(9) 0.3357(8) 0.027(3) Uani 0.50 1 d P . -1
H1A H 0.7529 0.1315 0.3526 0.041 Uiso 0.50 1 calc PR . -1
H1B H 0.7929 0.1782 0.3084 0.041 Uiso 0.50 1 calc PR . -1
H1C H 0.7077 0.1921 0.3208 0.041 Uiso 0.50 1 calc PR . -1
N2 N 0.7596(13) 0.3521(9) 0.3385(8) 0.026(3) Uani 0.50 1 d PU . -1
H2A H 0.7623 0.3992 0.3569 0.039 Uiso 0.50 1 calc PR . -1
H2B H 0.7097 0.3452 0.3250 0.039 Uiso 0.50 1 calc PR . -1
H2C H 0.7949 0.3521 0.3100 0.039 Uiso 0.50 1 calc PR . -1
O1 O 0.8927(3) 0.2500 0.3581(2) 0.0275(12) Uani 1 2 d S . .
H1 H 0.911(9) 0.206(9) 0.352(5) 0.033 Uiso 0.50 1 d P . .
O2 O 0.8303(10) 0.3458(10) 0.4426(9) 0.016(3) Uani 0.50 1 d PU . .
O3 O 0.8133(10) 0.1713(10) 0.4405(9) 0.017(3) Uani 0.50 1 d P . .
O4 O 0.8919(4) 0.3830(2) 0.50947(18) 0.0480(13) Uani 1 1 d . . .
C1 C 0.8570(4) 0.3273(3) 0.4893(2) 0.0267(12) Uani 1 1 d . . .
C2 C 0.8491(5) 0.2500 0.5208(3) 0.0222(15) Uani 1 2 d S . .
C3 C 0.8905(7) 0.2500 0.5776(4) 0.041(2) Uani 1 2 d S . .
H3A H 0.9332 0.2099 0.5807 0.049 Uiso 0.50 1 calc PR . .
H3B H 0.9099 0.3029 0.5890 0.049 Uiso 0.50 1 calc PR . .
C4 C 0.8140(13) 0.2256(9) 0.6063(5) 0.056(5) Uani 0.50 1 d P . -1
H4A H 0.8011 0.2579 0.6394 0.067 Uiso 0.50 1 calc PR . -1
H4B H 0.8108 0.1683 0.6147 0.067 Uiso 0.50 1 calc PR . -1
C5 C 0.7681(7) 0.2500 0.5540(4) 0.043(2) Uani 1 2 d S . .
H5A H 0.7428 0.3028 0.5567 0.051 Uiso 0.50 1 calc PR . .
H5B H 0.7297 0.2096 0.5411 0.051 Uiso 0.50 1 calc PR . .


_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
O5 C6 1.215(15) . ?
N3 C6 1.405(17) . ?
N3 C8 1.423(16) . ?
N3 C7 1.501(19) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Pt1 O3 1.689(18) 29 ?
Pt1 O3 1.986(18) . ?
Pt1 O1 1.988(5) . ?
Pt1 N1 2.005(17) . ?
Pt1 O2 2.014(17) . ?
Pt1 N2 2.037(16) . ?
Pt1 O2 2.321(16) 29 ?
Pt1 Br1 2.4675(12) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
O1 Pt1 1.988(5) 29 ?
O1 H1 0.82(15) . ?
O2 O3 0.41(2) 29 ?
O2 C1 1.25(2) . ?
O2 Pt1 2.321(16) 29 ?
O3 O2 0.41(2) 29 ?
O3 C1 1.39(2) 29 ?
O3 Pt1 1.689(18) 29 ?
O4 C1 1.211(8) . ?
C1 O3 1.39(2) 29 ?
C1 C2 1.515(7) . ?
C2 C1 1.515(7) 29 ?
C2 C3 1.536(10) . ?
C2 C5 1.584(12) . ?
C3 C4 1.52(2) . ?
C3 C4 1.52(2) 29 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.535(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C4 1.535(18) 29 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
C6 N3 C8 109.8(17) . . ?
C6 N3 C7 126(2) . . ?
C8 N3 C7 124(2) . . ?
O5 C6 N3 120.5(19) . . ?
O5 C6 H6 119.7 . . ?
N3 C6 H6 119.7 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 Pt1 O3 92.3(12) 29 . ?
O3 Pt1 O1 96.0(7) 29 . ?
O3 Pt1 O1 87.2(6) . . ?
O3 Pt1 N1 177.7(9) 29 . ?
O3 Pt1 N1 85.5(8) . . ?
O1 Pt1 N1 83.3(6) . . ?
O3 Pt1 O2 7.8(12) 29 . ?
O3 Pt1 O2 95.5(3) . . ?
O1 Pt1 O2 89.1(6) . . ?
N1 Pt1 O2 172.3(8) . . ?
O3 Pt1 N2 90.1(8) 29 . ?
O3 Pt1 N2 177.1(8) . . ?
O1 Pt1 N2 91.0(6) . . ?
N1 Pt1 N2 92.1(6) . . ?
O2 Pt1 N2 86.7(8) . . ?
O3 Pt1 O2 93.8(3) 29 29 ?
O3 Pt1 O2 6.3(10) . 29 ?
O1 Pt1 O2 80.9(5) . 29 ?
N1 Pt1 O2 83.9(7) . 29 ?
O2 Pt1 O2 96.3(11) . 29 ?
N2 Pt1 O2 171.3(8) . 29 ?
O3 Pt1 Br1 88.0(7) 29 . ?
O3 Pt1 Br1 92.1(6) . . ?
O1 Pt1 Br1 175.91(12) . . ?
N1 Pt1 Br1 92.6(6) . . ?
O2 Pt1 Br1 95.0(6) . . ?
N2 Pt1 Br1 89.6(6) . . ?
O2 Pt1 Br1 98.3(5) 29 . ?
Pt1 O1 Pt1 11.88(7) . 29 ?
Pt1 O1 H1 121(10) . . ?
Pt1 O1 H1 109(10) 29 . ?
O3 O2 C1 101(6) 29 . ?
O3 O2 Pt1 34(6) 29 . ?
C1 O2 Pt1 120.4(12) . . ?
O3 O2 Pt1 32(6) 29 29 ?
C1 O2 Pt1 113.2(11) . 29 ?
Pt1 O2 Pt1 7.26(10) . 29 ?
O2 O3 C1 62(6) 29 29 ?
O2 O3 Pt1 138(7) 29 29 ?
C1 O3 Pt1 136.2(13) 29 29 ?
O2 O3 Pt1 141(7) 29 . ?
C1 O3 Pt1 127.6(12) 29 . ?
Pt1 O3 Pt1 8.90(13) 29 . ?
O4 C1 O2 110.0(8) . . ?
O4 C1 O3 125.7(8) . 29 ?
O2 C1 O3 16.8(11) . 29 ?
O4 C1 C2 120.6(5) . . ?
O2 C1 C2 129.4(9) . . ?
O3 C1 C2 113.2(8) 29 . ?
C1 C2 C1 118.8(6) 29 . ?
C1 C2 C3 114.0(4) 29 . ?
C1 C2 C3 114.0(4) . . ?
C1 C2 C5 109.2(4) 29 . ?
C1 C2 C5 109.2(4) . . ?
C3 C2 C5 86.7(7) . . ?
C4 C3 C4 31.4(12) . 29 ?
C4 C3 C2 91.1(8) . . ?
C4 C3 C2 91.1(8) 29 . ?
C4 C3 H3A 113.5 . . ?
C4 C3 H3A 140.1 29 . ?
C2 C3 H3A 113.5 . . ?
C4 C3 H3B 113.5 . . ?
C4 C3 H3B 84.9 29 . ?
C2 C3 H3B 113.5 . . ?
H3A C3 H3B 110.8 . . ?
C3 C4 C5 89.0(9) . . ?
C3 C4 H4A 113.8 . . ?
C5 C4 H4A 113.8 . . ?
C3 C4 H4B 113.8 . . ?
C5 C4 H4B 113.8 . . ?
H4A C4 H4B 111.0 . . ?
C4 C5 C4 31.1(12) 29 . ?
C4 C5 C2 88.8(10) 29 . ?
C4 C5 C2 88.8(10) . . ?
C4 C5 H5A 85.5 29 . ?
C4 C5 H5A 113.9 . . ?
C2 C5 H5A 113.9 . . ?
C4 C5 H5B 140.6 29 . ?
C4 C5 H5B 113.9 . . ?
C2 C5 H5B 113.9 . . ?
H5A C5 H5B 111.1 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        71.69
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.231
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1417851'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H14 Br2 N2 O4 Pt, 2(C3 H7 N O)'
_chemical_formula_sum            'C14 H28 Br2 N4 O6 Pt'
_chemical_formula_weight         703.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9096(3)
_cell_length_b                   13.3318(4)
_cell_length_c                   17.2606(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2280.35(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.8184
_cell_measurement_theta_min      4.1866
_exptl_absorpt_coefficient_mu    15.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11661
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         4.19
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1089039000
_diffrn_orient_matrix_UB_12      -0.0326866000
_diffrn_orient_matrix_UB_13      -0.0709374000
_diffrn_orient_matrix_UB_21      -0.0789962000
_diffrn_orient_matrix_UB_22      0.0310316000
_diffrn_orient_matrix_UB_23      -0.0911226000
_diffrn_orient_matrix_UB_31      0.0778217000
_diffrn_orient_matrix_UB_32      0.0769497000
_diffrn_orient_matrix_UB_33      0.0068499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3699
_reflns_number_total             3873
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.3270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0908
_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.

one of the two methyl groups in both DMF solvent molecules are suffered
from positional disorder,C11 and C11A with a 70-30% disorder and C14, C14A
with a 50-50% disorder.Restraints on displacement parameter(ISOR 0.02 0.04
 C11 C11A C14 C14A)have been applied to fix these badly behaved ellipsoids
to arrive at more appropriate values of anisotropic displacement parameters
(ADP).  
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.619362(18) 0.49978(3) 0.176209(12) 0.03071(11) Uani 1 1 d . . . .
Br1 Br 0.81250(5) 0.50675(8) 0.26549(4) 0.04526(18) Uani 1 1 d . . . .
Br2 Br 0.43109(6) 0.49210(7) 0.08516(4) 0.04667(18) Uani 1 1 d . . . .
O1 O 0.7247(6) 0.3985(5) 0.1104(3) 0.0490(15) Uani 1 1 d . . . .
O2 O 0.7085(6) 0.6052(5) 0.1070(3) 0.0483(14) Uani 1 1 d . . . .
O3 O 0.8522(8) 0.4017(6) 0.0052(4) 0.087(2) Uani 1 1 d . . . .
O4 O 0.8381(8) 0.6104(7) 0.0034(4) 0.092(3) Uani 1 1 d . . . .
O5 O 0.3335(6) 0.2577(4) 0.1904(3) 0.0461(14) Uani 1 1 d . . . .
O6 O 0.3112(6) 0.7379(4) 0.1904(4) 0.0535(16) Uani 1 1 d . . . .
N1 N 0.5298(6) 0.3966(4) 0.2476(3) 0.0303(12) Uani 1 1 d . . . .
H1A H 0.4594 0.3659 0.2222 0.036 Uiso 1 1 calc . . R .
H1B H 0.5913 0.3481 0.2613 0.036 Uiso 1 1 calc . . R .
N2 N 0.5120(6) 0.5997(4) 0.2404(3) 0.0298(12) Uani 1 1 d . . . .
H2A H 0.5698 0.6367 0.2708 0.036 Uiso 1 1 calc . . R .
H2B H 0.4667 0.6431 0.2082 0.036 Uiso 1 1 calc . . R .
N3 N 0.1428(7) 0.2697(5) 0.1170(5) 0.0518(18) Uani 1 1 d . . . .
N4 N 0.1137(7) 0.7471(6) 0.1277(5) 0.0512(17) Uani 1 1 d . . . .
C1 C 0.7851(11) 0.4465(9) 0.0555(5) 0.060(3) Uani 1 1 d . . . .
C2 C 0.7805(10) 0.5620(10) 0.0516(5) 0.062(3) Uani 1 1 d . . . .
C3 C 0.4790(6) 0.4481(5) 0.3180(4) 0.0331(13) Uani 1 1 d . . . .
H3 H 0.5576 0.4652 0.3519 0.040 Uiso 1 1 calc . . R .
C4 C 0.3819(8) 0.3850(6) 0.3634(4) 0.0429(18) Uani 1 1 d . . . .
H4A H 0.4272 0.3230 0.3813 0.052 Uiso 1 1 calc . . R .
H4B H 0.3045 0.3657 0.3304 0.052 Uiso 1 1 calc . . R .
C5 C 0.3312(8) 0.4468(7) 0.4346(4) 0.054(2) Uani 1 1 d . . . .
H5A H 0.2630 0.4073 0.4634 0.065 Uiso 1 1 calc . . R .
H5B H 0.4077 0.4603 0.4700 0.065 Uiso 1 1 calc . . R .
C6 C 0.2693(8) 0.5454(7) 0.4085(5) 0.058(2) Uani 1 1 d . . . .
H6A H 0.1875 0.5312 0.3774 0.070 Uiso 1 1 calc . . R .
H6B H 0.2413 0.5842 0.4546 0.070 Uiso 1 1 calc . . R .
C7 C 0.3648(9) 0.6075(6) 0.3610(4) 0.048(2) Uani 1 1 d . . . .
H7A H 0.4432 0.6276 0.3930 0.058 Uiso 1 1 calc . . R .
H7B H 0.3188 0.6691 0.3429 0.058 Uiso 1 1 calc . . R .
C8 C 0.4131(7) 0.5452(5) 0.2907(4) 0.0329(13) Uani 1 1 d . . . .
H8 H 0.3326 0.5276 0.2585 0.039 Uiso 1 1 calc . . R .
C9 C 0.2581(9) 0.2320(7) 0.1385(6) 0.055(3) Uani 1 1 d A . . .
H9 H 0.2877 0.1759 0.1091 0.066 Uiso 1 1 calc . . R .
C10 C 0.0624(13) 0.2279(8) 0.0550(6) 0.084(4) Uani 1 1 d A . . .
H10A H 0.1123 0.1731 0.0302 0.126 Uiso 1 1 calc . . GR .
H10B H 0.0430 0.2801 0.0167 0.126 Uiso 1 1 calc . . GR .
H10C H -0.0225 0.2019 0.0762 0.126 Uiso 1 1 calc . . GR .
C11 C 0.1041(16) 0.3664(12) 0.1460(11) 0.078(5) Uani 0.70 1 d A 1 . U
H11A H 0.1645 0.3857 0.1885 0.117 Uiso 0.70 1 calc A 1 GR .
H11B H 0.0111 0.3635 0.1652 0.117 Uiso 0.70 1 calc A 1 GR .
H11C H 0.1103 0.4160 0.1043 0.117 Uiso 0.70 1 calc A 1 GR .
C11A C 0.062(4) 0.318(4) 0.184(2) 0.092(14) Uani 0.30 1 d A 2 . U
H11D H 0.0620 0.2729 0.2284 0.138 Uiso 0.30 1 calc A 2 GR .
H11E H -0.0309 0.3299 0.1667 0.138 Uiso 0.30 1 calc A 2 GR .
H11F H 0.1040 0.3819 0.1981 0.138 Uiso 0.30 1 calc A 2 GR .
C12 C 0.2381(8) 0.7676(8) 0.1385(6) 0.061(3) Uani 1 1 d B . . .
H12 H 0.2785 0.8111 0.1017 0.073 Uiso 1 1 calc . . R .
C13 C 0.0327(12) 0.7914(8) 0.0652(7) 0.083(3) Uani 1 1 d B . . .
H13A H -0.0335 0.8379 0.0873 0.125 Uiso 1 1 calc . . GR .
H13B H -0.0145 0.7381 0.0370 0.125 Uiso 1 1 calc . . GR .
H13C H 0.0920 0.8278 0.0295 0.125 Uiso 1 1 calc . . GR .
C14 C 0.032(3) 0.729(3) 0.195(2) 0.135(13) Uani 0.50 1 d B 1 . U
H14A H 0.0524 0.6627 0.2154 0.203 Uiso 0.50 1 calc B 1 GR .
H14B H -0.0632 0.7329 0.1801 0.203 Uiso 0.50 1 calc B 1 GR .
H14C H 0.0518 0.7803 0.2339 0.203 Uiso 0.50 1 calc B 1 GR .
C14A C 0.066(3) 0.653(2) 0.1589(15) 0.102(10) Uani 0.50 1 d B 2 . U
H14D H 0.1166 0.5972 0.1357 0.153 Uiso 0.50 1 calc B 2 GR .
H14E H -0.0305 0.6446 0.1469 0.153 Uiso 0.50 1 calc B 2 GR .
H14F H 0.0781 0.6519 0.2152 0.153 Uiso 0.50 1 calc B 2 GR .


_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 Br1 2.4590(6) . ?
Pt1 Br2 2.4415(6) . ?
Pt1 O1 2.050(6) . ?
Pt1 O2 2.044(6) . ?
Pt1 N1 2.050(5) . ?
Pt1 N2 2.033(5) . ?
O1 C1 1.291(12) . ?
O2 C2 1.325(12) . ?
O3 C1 1.245(10) . ?
O4 C2 1.198(11) . ?
O5 C9 1.217(11) . ?
O6 C12 1.218(10) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N1 C3 1.483(8) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N2 C8 1.497(8) . ?
N3 C9 1.302(11) . ?
N3 C10 1.446(11) . ?
N3 C11 1.434(16) . ?
N3 C11A 1.54(3) . ?
N4 C12 1.276(10) . ?
N4 C13 1.470(11) . ?
N4 C14 1.43(3) . ?
N4 C14A 1.45(2) . ?
C1 C2 1.542(13) . ?
C3 H3 1.0000 . ?
C3 C4 1.500(9) . ?
C3 C8 1.524(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.562(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.501(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.547(9) . ?
C8 H8 1.0000 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

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
Br2 Pt1 Br1 178.71(2) . . ?
O1 Pt1 Br1 88.61(17) . . ?
O1 Pt1 Br2 90.28(17) . . ?
O2 Pt1 Br1 90.21(17) . . ?
O2 Pt1 Br2 89.04(17) . . ?
O2 Pt1 O1 84.8(2) . . ?
O2 Pt1 N1 178.7(2) . . ?
N1 Pt1 Br1 89.18(16) . . ?
N1 Pt1 Br2 91.60(16) . . ?
N1 Pt1 O1 96.4(3) . . ?
N2 Pt1 Br1 92.33(15) . . ?
N2 Pt1 Br2 88.78(16) . . ?
N2 Pt1 O1 179.0(2) . . ?
N2 Pt1 O2 95.4(2) . . ?
N2 Pt1 N1 83.42(18) . . ?
C1 O1 Pt1 108.4(6) . . ?
C2 O2 Pt1 110.8(6) . . ?
Pt1 N1 H1A 109.8 . . ?
Pt1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.3 . . ?
C3 N1 Pt1 109.2(4) . . ?
C3 N1 H1A 109.8 . . ?
C3 N1 H1B 109.8 . . ?
Pt1 N2 H2A 109.7 . . ?
Pt1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C8 N2 Pt1 109.9(4) . . ?
C8 N2 H2A 109.7 . . ?
C8 N2 H2B 109.7 . . ?
C9 N3 C10 123.0(9) . . ?
C9 N3 C11 118.8(9) . . ?
C9 N3 C11A 113.9(17) . . ?
C10 N3 C11A 115(2) . . ?
C11 N3 C10 117.2(9) . . ?
C11 N3 C11A 39.3(17) . . ?
C12 N4 C13 123.3(9) . . ?
C12 N4 C14 117.7(14) . . ?
C12 N4 C14A 116.7(13) . . ?
C14 N4 C13 110.6(15) . . ?
C14 N4 C14A 51.0(17) . . ?
C14A N4 C13 116.2(11) . . ?
O1 C1 C2 120.9(9) . . ?
O3 C1 O1 121.4(11) . . ?
O3 C1 C2 117.6(11) . . ?
O2 C2 C1 114.7(9) . . ?
O4 C2 O2 121.6(12) . . ?
O4 C2 C1 123.7(12) . . ?
N1 C3 H3 108.7 . . ?
N1 C3 C4 112.7(6) . . ?
N1 C3 C8 106.6(5) . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C8 111.3(5) . . ?
C8 C3 H3 108.7 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C3 C4 C5 108.8(6) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.6(6) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.7(6) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 109.1(7) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N2 C8 C3 108.1(5) . . ?
N2 C8 C7 113.4(6) . . ?
N2 C8 H8 108.3 . . ?
C3 C8 C7 110.3(5) . . ?
C3 C8 H8 108.3 . . ?
C7 C8 H8 108.3 . . ?
O5 C9 N3 129.8(10) . . ?
O5 C9 H9 115.1 . . ?
N3 C9 H9 115.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
N3 C11A H11D 109.5 . . ?
N3 C11A H11E 109.5 . . ?
N3 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O6 C12 N4 127.8(10) . . ?
O6 C12 H12 116.1 . . ?
N4 C12 H12 116.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
N4 C14A H14D 109.5 . . ?
N4 C14A H14E 109.5 . . ?
N4 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

