# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1b-la
_database_code_depnum_ccdc_archive 'CCDC 1835150'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H12 N2 O3'
_chemical_formula_sum            'C17 H13 N2 O3'
_chemical_formula_weight         293.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 La1'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.2523(7)
_cell_length_b                   8.0408(4)
_cell_length_c                   12.7339(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.040(4)
_cell_angle_gamma                90.00
_cell_volume                     1356.70(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.9720
_cell_measurement_theta_min      4.0630
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   86.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266   57.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   49.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -19.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00   59.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -99.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   33.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -57.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   42.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266   77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -18.00    7.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7048   38.0000   30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0221951000
_diffrn_orient_matrix_UB_12      0.0169512000
_diffrn_orient_matrix_UB_13      0.0490993000
_diffrn_orient_matrix_UB_21      -0.0449535000
_diffrn_orient_matrix_UB_22      0.0262546000
_diffrn_orient_matrix_UB_23      -0.0261814000
_diffrn_orient_matrix_UB_31      -0.0188472000
_diffrn_orient_matrix_UB_32      -0.0825061000
_diffrn_orient_matrix_UB_33      0.0017901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1945
_reflns_number_total             2390
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0670P)²+0.5300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1491
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), N14(H14), C15(H15), C19(H19), C20(H20), C21(H21),
 C22(H22)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.00695(10) 0.21898(18) 0.11740(10) 0.0362(4) Uani 1 d . . .
C2 C 0.06275(15) 0.1972(2) -0.08945(16) 0.0350(5) Uani 1 d . . .
H2 H 0.0810 0.1897 -0.1595 0.042 Uiso 1 calc . . R
C3 C 0.12226(15) 0.1244(2) -0.01499(15) 0.0325(5) Uani 1 d . . .
C4 C -0.13680(15) 0.3790(3) 0.07593(16) 0.0350(5) Uani 1 d . . .
H4 H -0.1520 0.3829 0.1469 0.042 Uiso 1 calc . . R
O5 O -0.28140(11) 0.5454(2) 0.02362(12) 0.0464(4) Uani 1 d . . .
C6 C -0.05277(15) 0.2944(2) 0.04152(15) 0.0320(5) Uani 1 d . . .
C7 C -0.09011(16) 0.3667(3) -0.13670(16) 0.0383(5) Uani 1 d . . .
H7 H -0.0750 0.3631 -0.2077 0.046 Uiso 1 calc . . R
O8 O 0.13951(12) 0.0748(2) 0.16908(11) 0.0486(5) Uani 1 d . . .
C9 C -0.02682(15) 0.2847(2) -0.06385(15) 0.0326(5) Uani 1 d . . .
C10 C -0.19729(16) 0.4572(3) 0.00196(17) 0.0358(5) Uani 1 d . . .
N11 N 0.27642(13) -0.0407(2) 0.02938(14) 0.0385(4) Uani 1 d . . .
C12 C 0.09397(15) 0.1344(3) 0.09466(16) 0.0343(5) Uani 1 d . . .
C13 C 0.21498(16) 0.0383(3) -0.04266(16) 0.0347(5) Uani 1 d . . .
N14 N 0.24938(14) 0.0278(2) -0.13854(13) 0.0411(5) Uani 1 d . . .
H14 H 0.2223 0.0683 -0.1948 0.049 Uiso 1 calc . . R
C15 C -0.17331(16) 0.4514(3) -0.10526(17) 0.0386(5) Uani 1 d . . .
H15 H -0.2143 0.5053 -0.1546 0.046 Uiso 1 calc . . R
C16 C 0.35625(16) -0.1069(3) -0.02511(16) 0.0374(5) Uani 1 d . . .
C17 C 0.33808(16) -0.0617(3) -0.13013(17) 0.0377(5) Uani 1 d . . .
C18 C -0.31158(19) 0.5539(3) 0.13116(19) 0.0536(7) Uani 1 d . . .
H18A H -0.3740 0.6138 0.1354 0.080 Uiso 1 calc . . GR
H18B H -0.2605 0.6101 0.1720 0.080 Uiso 1 calc . . GR
H18C H -0.3205 0.4433 0.1580 0.080 Uiso 1 calc . . GR
C19 C 0.50707(18) -0.2429(3) -0.0710(2) 0.0550(7) Uani 1 d . . .
H19 H 0.5640 -0.3049 -0.0529 0.066 Uiso 1 calc . . R
C20 C 0.44064(18) -0.1971(3) 0.00614(19) 0.0507(6) Uani 1 d . . .
H20 H 0.4521 -0.2256 0.0761 0.061 Uiso 1 calc . . R
C21 C 0.40706(18) -0.1076(3) -0.20631(18) 0.0493(6) Uani 1 d . . .
H21 H 0.3969 -0.0777 -0.2763 0.059 Uiso 1 calc . . R
C22 C 0.49043(19) -0.1980(3) -0.1753(2) 0.0547(7) Uani 1 d . . .
H22 H 0.5368 -0.2300 -0.2254 0.066 Uiso 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
O1 C6 1.379(2) . ?
O1 C12 1.374(2) . ?
C2 C3 1.355(3) . ?
C2 C9 1.423(3) . ?
C3 C12 1.454(3) . ?
C3 C13 1.459(3) . ?
C4 C6 1.383(3) . ?
C4 C10 1.378(3) . ?
O5 C10 1.354(3) . ?
O5 C18 1.435(3) . ?
C6 C9 1.393(3) . ?
C7 C9 1.404(3) . ?
C7 C15 1.362(3) . ?
O8 C12 1.213(2) . ?
C10 C15 1.408(3) . ?
N11 C13 1.371(3) . ?
N11 C16 1.382(3) . ?
C13 N14 1.314(3) . ?
N14 C17 1.381(3) . ?
C16 C17 1.402(3) . ?
C16 C20 1.385(3) . ?
C17 C21 1.395(3) . ?
C19 C20 1.381(3) . ?
C19 C22 1.390(4) . ?
C21 C22 1.375(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
C12 O1 C6 122.91(15) . . ?
C3 C2 C9 122.05(19) . . ?
C2 C3 C12 119.39(19) . . ?
C2 C3 C13 121.19(18) . . ?
C12 C3 C13 119.41(18) . . ?
C10 C4 C6 118.02(19) . . ?
C10 O5 C18 117.66(17) . . ?
O1 C6 C4 116.72(17) . . ?
O1 C6 C9 120.12(18) . . ?
C4 C6 C9 123.16(19) . . ?
C15 C7 C9 121.17(19) . . ?
C6 C9 C2 118.02(19) . . ?
C6 C9 C7 117.08(19) . . ?
C7 C9 C2 124.87(19) . . ?
C4 C10 C15 120.6(2) . . ?
O5 C10 C4 124.81(19) . . ?
O5 C10 C15 114.60(19) . . ?
C13 N11 C16 107.04(17) . . ?
O1 C12 C3 117.50(17) . . ?
O8 C12 O1 116.01(18) . . ?
O8 C12 C3 126.49(19) . . ?
N11 C13 C3 123.41(18) . . ?
N14 C13 C3 124.24(19) . . ?
N14 C13 N11 112.35(18) . . ?
C13 N14 C17 105.69(17) . . ?
C7 C15 C10 120.0(2) . . ?
N11 C16 C17 105.02(18) . . ?
N11 C16 C20 132.7(2) . . ?
C20 C16 C17 122.2(2) . . ?
N14 C17 C16 109.89(18) . . ?
N14 C17 C21 130.7(2) . . ?
C21 C17 C16 119.4(2) . . ?
C20 C19 C22 121.2(2) . . ?
C19 C20 C16 117.2(2) . . ?
C22 C21 C17 118.3(2) . . ?
C21 C22 C19 121.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1(4)
_database_code_depnum_ccdc_archive 'CCDC 1835151'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_audit_creation_date             2006-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C21 H23 Cl3 N2 O5 Pt2 S2'
_chemical_formula_sum            'C21 H23 Cl3 N2 O5 Pt2 S2'
_chemical_formula_weight         944.07
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4211(4)
_cell_length_b                   12.9359(8)
_cell_length_c                   13.8521(8)
_cell_angle_alpha                66.332(6)
_cell_angle_beta                 88.609(4)
_cell_angle_gamma                71.401(5)
_cell_volume                     1454.91(16)
_cell_formula_units_Z            2
_exptl_crystal_colour            red
_exptl_crystal_description       plate
_cell_measurement_reflns_used    5931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.27
_exptl_absorpt_coefficient_mu    10.054
_exptl_crystal_density_diffrn    2.1549
_exptl_crystal_F_000             879.6174
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10849
_diffrn_reflns_theta_full        26.3701
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.27
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4120
_reflns_number_total             5931
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         4.6220
_refine_diff_density_min         -2.6337
_refine_diff_density_rms         0.3533
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             6.2205
_refine_ls_goodness_of_fit_ref   1.0436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.0436
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+9.7988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1491
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C20(H20), C19(H19), C17(H17), C18(H18), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C3(H3a,H3b,H3c), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C4(H4a,
 H4b,H4c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Pt2 Pt 0.29866(6) 0.94503(4) 0.28266(4) 0.03964(17) Uani 1.000000 .
Pt1 Pt 0.29022(6) 1.34932(4) -0.13754(4) 0.04527(18) Uani 1.000000 .
S1 S 0.0518(4) 1.3777(3) -0.1095(3) 0.0505(8) Uani 1.000000 .
Cl2 Cl 0.5406(5) 1.3174(4) -0.1649(4) 0.0765(13) Uani 1.000000 .
Cl3 Cl 0.4287(5) 0.9249(4) 0.4318(3) 0.0660(11) Uani 1.000000 .
N2 N 0.3438(11) 1.0924(9) 0.1772(7) 0.039(2) Uani 1.000000 .
O3 O 0.1917(12) 0.9399(10) 0.1615(8) 0.066(3) Uani 1.000000 .
O4 O 0.1714(10) 0.9265(8) 0.0098(6) 0.042(2) Uani 1.000000 .
N1 N 0.3590(11) 1.2298(9) 0.0163(8) 0.042(2) Uani 1.000000 .
C15 C 0.3306(12) 1.1257(10) 0.0697(8) 0.031(2) Uani 1.000000 .
C13 C 0.2939(12) 1.0618(10) 0.0151(9) 0.032(2) Uani 1.000000 .
C10 C 0.1984(14) 0.9502(11) -0.0950(10) 0.041(3) Uani 1.000000 .
C14 C 0.2210(13) 0.9755(10) 0.0641(9) 0.035(3) Uani 1.000000 .
Cl1 Cl 0.2199(6) 1.4860(4) -0.3112(3) 0.0867(14) Uani 1.000000 .
C11 C 0.1452(15) 0.8913(12) -0.1427(10) 0.047(3) Uani 1.000000 .
H11 H 0.0958(15) 0.8379(12) -0.1057(10) 0.056(4) Uiso 1.000000 R
C12 C 0.3258(12) 1.0814(10) -0.0869(9) 0.034(3) Uani 1.000000 .
H12 H 0.3820(12) 1.1311(10) -0.1186(9) 0.041(3) Uiso 1.000000 R
C16 C 0.3924(14) 1.2655(11) 0.0930(10) 0.041(3) Uani 1.000000 .
C9 C 0.2765(13) 1.0291(11) -0.1448(9) 0.035(3) Uani 1.000000 .
S2 S 0.2367(4) 0.7879(3) 0.3875(3) 0.0485(8) Uani 1.000000 .
C20 C 0.4046(17) 1.2006(12) 0.2813(12) 0.057(4) Uani 1.000000 .
H20 H 0.3912(17) 1.1495(12) 0.3481(12) 0.068(5) Uiso 1.000000 R
C19 C 0.4476(18) 1.2973(13) 0.2684(12) 0.064(4) Uani 1.000000 .
H19 H 0.4675(18) 1.3088(13) 0.3282(12) 0.077(5) Uiso 1.000000 R
C21 C 0.3817(14) 1.1813(12) 0.1922(10) 0.044(3) Uani 1.000000 .
C17 C 0.4343(15) 1.3633(12) 0.0790(12) 0.050(3) Uani 1.000000 .
H17 H 0.4433(15) 1.4168(12) 0.0121(12) 0.060(4) Uiso 1.000000 R
C18 C 0.4622(18) 1.3775(13) 0.1701(12) 0.061(4) Uani 1.000000 .
H18 H 0.4911(18) 1.4418(13) 0.1647(12) 0.073(5) Uiso 1.000000 R
O5 O 0.1178(12) 0.8695(10) -0.3058(8) 0.070(3) Uani 1.000000 .
C6 C 0.1686(15) 0.9150(12) -0.2469(10) 0.047(3) Uani 1.000000 .
C8 C 0.2949(15) 1.0497(13) -0.2514(10) 0.049(3) Uani 1.000000 .
H8 H 0.3459(15) 1.1016(13) -0.2888(10) 0.059(4) Uiso 1.000000 R
C7 C 0.2414(16) 0.9967(12) -0.3012(10) 0.052(3) Uani 1.000000 .
H7 H 0.2530(16) 1.0147(12) -0.3724(10) 0.062(4) Uiso 1.000000 R
C5 C 0.055(2) 0.7771(15) -0.2508(14) 0.078(5) Uani 1.000000 .
H5a H 0.030(13) 0.748(8) -0.299(3) 0.117(8) Uiso 1.000000 GR
H5b H 0.128(5) 0.713(5) -0.194(6) 0.117(8) Uiso 1.000000 GR
H5c H -0.034(8) 0.809(3) -0.223(8) 0.117(8) Uiso 1.000000 GR
O2 O 0.1348(12) 0.7581(10) 0.3312(7) 0.067(3) Uani 1.000000 .
O1 O 0.0245(11) 1.3138(9) -0.0035(8) 0.063(3) Uani 1.000000 .
C3 C 0.1508(19) 0.8114(15) 0.4958(11) 0.071(5) Uani 1.000000 .
H3a H 0.224(3) 0.811(10) 0.543(5) 0.106(7) Uiso 1.000000 GR
H3b H 0.070(8) 0.887(5) 0.4697(13) 0.106(7) Uiso 1.000000 GR
H3c H 0.111(11) 0.748(5) 0.534(5) 0.106(7) Uiso 1.000000 GR
C1 C -0.0508(17) 1.5311(14) -0.1518(15) 0.075(5) Uani 1.000000 .
H1a H -0.029(10) 1.558(3) -0.100(5) 0.113(7) Uiso 1.000000 GR
H1b H -0.022(10) 1.5756(17) -0.219(5) 0.113(7) Uiso 1.000000 GR
H1c H -0.1567(18) 1.5437(19) -0.160(9) 0.113(7) Uiso 1.000000 GR
C2 C -0.0379(18) 1.3401(17) -0.1933(14) 0.079(5) Uani 1.000000 .
H2a H -0.027(12) 1.385(8) -0.2658(15) 0.118(8) Uiso 1.000000 GR
H2b H 0.007(9) 1.256(3) -0.176(6) 0.118(8) Uiso 1.000000 GR
H2c H -0.143(3) 1.358(10) -0.184(7) 0.118(8) Uiso 1.000000 GR
C4 C 0.3978(19) 0.6581(13) 0.4518(13) 0.075(5) Uani 1.000000 .
H4a H 0.440(8) 0.626(6) 0.402(3) 0.112(7) Uiso 1.000000 GR
H4b H 0.472(6) 0.679(2) 0.480(8) 0.112(7) Uiso 1.000000 GR
H4c H 0.369(3) 0.599(4) 0.509(6) 0.112(7) Uiso 1.000000 GR


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
Pt2 Cl3 2.308(3) . ?
Pt2 N2 2.049(10) . ?
Pt2 O3 2.012(10) . ?
Pt2 S2 2.219(3) . ?
Pt1 S1 2.209(4) . ?
Pt1 Cl2 2.311(4) . ?
Pt1 N1 2.034(10) . ?
Pt1 Cl1 2.295(4) . ?
S1 O1 1.431(10) . ?
S1 C1 1.756(15) . ?
S1 C2 1.749(15) . ?
N2 C15 1.371(13) . ?
N2 C21 1.397(15) . ?
O3 C14 1.294(14) . ?
O4 C10 1.393(14) . ?
O4 C14 1.332(13) . ?
N1 C15 1.361(14) . ?
N1 C16 1.394(15) . ?
C15 C13 1.440(14) . ?
C13 C14 1.427(15) . ?
C13 C12 1.375(15) . ?
C10 C11 1.390(16) . ?
C10 C9 1.396(16) . ?
C11 H11 0.9300 . ?
C11 C6 1.378(17) . ?
C12 H12 0.9300 . ?
C12 C9 1.404(15) . ?
C16 C21 1.395(17) . ?
C16 C17 1.383(16) . ?
C9 C8 1.409(16) . ?
S2 O2 1.480(10) . ?
S2 C3 1.775(13) . ?
S2 C4 1.777(16) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(19) . ?
C20 C21 1.388(17) . ?
C19 H19 0.9300 . ?
C19 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(19) . ?
C18 H18 0.9300 . ?
O5 C6 1.352(15) . ?
O5 C5 1.434(16) . ?
C6 C7 1.397(17) . ?
C8 H8 0.9300 . ?
C8 C7 1.348(17) . ?
C7 H7 0.9300 . ?
C5 H5a 0.9600 . ?
C5 H5b 0.9600 . ?
C5 H5c 0.9600 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?

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 Pt2 Cl3 97.0(3) . . ?
O3 Pt2 Cl3 172.8(3) . . ?
O3 Pt2 N2 89.3(4) . . ?
S2 Pt2 Cl3 87.27(13) . . ?
S2 Pt2 N2 175.7(3) . . ?
S2 Pt2 O3 86.5(3) . . ?
Cl2 Pt1 S1 179.26(15) . . ?
N1 Pt1 S1 90.6(3) . . ?
N1 Pt1 Cl2 88.7(3) . . ?
Cl1 Pt1 S1 91.08(16) . . ?
Cl1 Pt1 Cl2 89.64(18) . . ?
Cl1 Pt1 N1 178.0(3) . . ?
O1 S1 Pt1 116.5(4) . . ?
C1 S1 Pt1 110.9(6) . . ?
C1 S1 O1 109.2(8) . . ?
C2 S1 Pt1 110.1(6) . . ?
C2 S1 O1 107.4(7) . . ?
C2 S1 C1 101.7(9) . . ?
C15 N2 Pt2 122.9(7) . . ?
C21 N2 Pt2 131.3(8) . . ?
C21 N2 C15 105.7(10) . . ?
C14 O3 Pt2 126.6(8) . . ?
C14 O4 C10 121.5(9) . . ?
C15 N1 Pt1 128.6(8) . . ?
C16 N1 Pt1 121.1(8) . . ?
C16 N1 C15 106.3(10) . . ?
N1 C15 N2 111.8(10) . . ?
C13 C15 N2 126.6(10) . . ?
C13 C15 N1 121.6(10) . . ?
C14 C13 C15 121.5(10) . . ?
C12 C13 C15 121.9(10) . . ?
C12 C13 C14 116.6(10) . . ?
C11 C10 O4 116.5(11) . . ?
C9 C10 O4 119.1(10) . . ?
C9 C10 C11 124.4(11) . . ?
O4 C14 O3 113.4(10) . . ?
C13 C14 O3 125.0(11) . . ?
C13 C14 O4 121.5(10) . . ?
H11 C11 C10 121.3(7) . . ?
C6 C11 C10 117.4(12) . . ?
C6 C11 H11 121.3(8) . . ?
H12 C12 C13 118.9(7) . . ?
C9 C12 C13 122.3(10) . . ?
C9 C12 H12 118.9(6) . . ?
C21 C16 N1 107.9(10) . . ?
C17 C16 N1 128.5(12) . . ?
C17 C16 C21 123.5(12) . . ?
C12 C9 C10 118.6(11) . . ?
C8 C9 C10 114.9(11) . . ?
C8 C9 C12 126.5(11) . . ?
O2 S2 Pt2 113.2(4) . . ?
C3 S2 Pt2 110.9(6) . . ?
C3 S2 O2 108.9(7) . . ?
C4 S2 Pt2 112.1(5) . . ?
C4 S2 O2 108.6(7) . . ?
C4 S2 C3 102.5(8) . . ?
C19 C20 H20 120.8(9) . . ?
C21 C20 H20 120.8(8) . . ?
C21 C20 C19 118.4(14) . . ?
H19 C19 C20 118.9(9) . . ?
C18 C19 C20 122.2(13) . . ?
C18 C19 H19 118.9(8) . . ?
C16 C21 N2 108.2(11) . . ?
C20 C21 N2 133.3(12) . . ?
C20 C21 C16 118.4(12) . . ?
H17 C17 C16 121.7(8) . . ?
C18 C17 C16 116.6(13) . . ?
C18 C17 H17 121.7(8) . . ?
C17 C18 C19 120.7(13) . . ?
H18 C18 C19 119.7(8) . . ?
H18 C18 C17 119.7(8) . . ?
C5 O5 C6 116.7(11) . . ?
O5 C6 C11 124.6(12) . . ?
C7 C6 C11 120.2(12) . . ?
C7 C6 O5 115.1(11) . . ?
H8 C8 C9 118.8(7) . . ?
C7 C8 C9 122.4(12) . . ?
C7 C8 H8 118.8(8) . . ?
C8 C7 C6 120.6(12) . . ?
H7 C7 C6 119.7(7) . . ?
H7 C7 C8 119.7(8) . . ?
H5a C5 O5 109.5 . . ?
H5b C5 O5 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 O5 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H3a C3 S2 109.5 . . ?
H3b C3 S2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 S2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H1a C1 S1 109.5 . . ?
H1b C1 S1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 S1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 S1 109.5 . . ?
H2b C2 S1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 S1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H4a C4 S2 109.5 . . ?
H4b C4 S2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 S2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
