# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1438939'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H22 O8 Pt S2'
_chemical_formula_sum            'C11 H22 O8 Pt S2'
_chemical_formula_weight         541.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.4289(2)
_cell_length_b                   10.5381(2)
_cell_length_c                   16.9406(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1683.26(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    15456
_cell_measurement_theta_min      4.
_cell_measurement_theta_max      28.

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    8.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15456
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.050
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4014
_reflns_number_gt                3950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
;
SHELXL-2014/7 (Sheldrick, 2014); WINGX (Farrugia, 2012)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+6.2728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1658 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4014
_refine_ls_number_parameters     206
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.63653(4) -0.02948(3) 0.43643(2) 0.02657(12) Uani 1 1 d . . . . .
S1 S 0.5271(3) -0.1800(2) 0.50542(16) 0.0302(5) Uani 1 1 d . . . . .
S2 S 0.5103(3) -0.0662(3) 0.32845(16) 0.0379(6) Uani 1 1 d . . . . .
O1 O 0.3773(10) -0.1529(9) 0.5231(6) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.4468(14) -0.1913(9) 0.3145(7) 0.068(3) Uani 1 1 d . . . . .
O3 O 0.7460(8) 0.0295(8) 0.5319(4) 0.0340(14) Uani 1 1 d . . . . .
O4 O 0.8738(14) 0.1899(10) 0.5746(5) 0.062(3) Uani 1 1 d . . . . .
O5 O 0.7381(10) 0.1116(8) 0.3833(5) 0.0399(18) Uani 1 1 d . . . . .
O6 O 0.9289(13) 0.1405(8) 0.2717(5) 0.048(2) Uani 1 1 d D . . . .
O7 O 0.9895(13) 0.3920(8) 0.2420(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.9942 0.4696 0.2400 0.075 Uiso 1 1 calc R U . . .
O8 O 0.7766(11) 0.5051(7) 0.3414(6) 0.046(2) Uani 1 1 d D . . . .
C1 C 0.6170(16) -0.2050(13) 0.5962(8) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.6161 -0.1280 0.6265 0.071 Uiso 1 1 calc R U . . .
H1B H 0.7132 -0.2296 0.5859 0.071 Uiso 1 1 calc R U . . .
H1C H 0.5701 -0.2709 0.6254 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5368(14) -0.3337(10) 0.4646(9) 0.043(3) Uani 1 1 d . . . . .
H2A H 0.4912 -0.3929 0.4994 0.064 Uiso 1 1 calc R U . . .
H2B H 0.6344 -0.3572 0.4579 0.064 Uiso 1 1 calc R U . . .
H2C H 0.4901 -0.3345 0.4143 0.064 Uiso 1 1 calc R U . . .
C3 C 0.603(3) -0.022(2) 0.2445(9) 0.095(7) Uani 1 1 d . . . . .
H3A H 0.6731 -0.0858 0.2327 0.142 Uiso 1 1 calc R U . . .
H3B H 0.6490 0.0576 0.2533 0.142 Uiso 1 1 calc R U . . .
H3C H 0.5385 -0.0149 0.2009 0.142 Uiso 1 1 calc R U . . .
C4 C 0.375(3) 0.047(2) 0.3282(14) 0.118(12) Uani 1 1 d . . . . .
H4A H 0.3108 0.0300 0.2857 0.177 Uiso 1 1 calc R U . . .
H4B H 0.4157 0.1301 0.3214 0.177 Uiso 1 1 calc R U . . .
H4C H 0.3250 0.0439 0.3775 0.177 Uiso 1 1 calc R U . . .
C5 C 0.8163(13) 0.1361(11) 0.5213(6) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.8279(11) 0.1819(9) 0.4353(7) 0.0319(19) Uani 1 1 d . . . . .
C7 C 0.9836(13) 0.1664(12) 0.4107(7) 0.041(3) Uani 1 1 d . . . . .
H7A H 1.0436 0.2140 0.4465 0.049 Uiso 1 1 calc R U . . .
H7B H 1.0102 0.0777 0.4142 0.049 Uiso 1 1 calc R U . . .
C8 C 1.0069(13) 0.2133(12) 0.3268(8) 0.042(3) Uani 1 1 d . . . . .
H8 H 1.1079 0.2047 0.3143 0.050 Uiso 1 1 calc R U . . .
C9 C 0.9670(12) 0.3539(9) 0.3203(6) 0.033(2) Uani 1 1 d . . . . .
H9 H 1.0293 0.4033 0.3549 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8131(12) 0.3732(9) 0.3466(6) 0.0296(19) Uani 1 1 d . . . . .
H10 H 0.7518 0.3264 0.3100 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7864(12) 0.3223(9) 0.4292(7) 0.033(2) Uani 1 1 d . . . . .
H11A H 0.6867 0.3319 0.4422 0.040 Uiso 1 1 calc R U . . .
H11B H 0.8410 0.3712 0.4670 0.040 Uiso 1 1 calc R U . . .
H1O H 0.842(11) 0.12(2) 0.288(14) 0.100 Uiso 1 1 d D U . . .
H3O H 0.79(3) 0.54(2) 0.389(6) 0.100 Uiso 1 1 d D U . . .


_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 O5 1.984(8) . ?
Pt1 O3 2.016(7) . ?
Pt1 S2 2.217(3) . ?
Pt1 S1 2.224(2) . ?
S1 O1 1.472(9) . ?
S1 C2 1.763(11) . ?
S1 C1 1.775(13) . ?
S2 O2 1.467(9) . ?
S2 C3 1.732(18) . ?
S2 C4 1.75(2) . ?
O3 C5 1.317(13) . ?
O4 C5 1.197(14) . ?
O5 C6 1.429(13) . ?
O6 C8 1.414(17) . ?
O6 H1O 0.88(3) . ?
O7 C9 1.402(13) . ?
O7 H7 0.8200 . ?
O8 C10 1.434(12) . ?
O8 H3O 0.89(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.537(15) . ?
C6 C11 1.534(13) . ?
C6 C7 1.535(16) . ?
C7 C8 1.520(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.532(16) . ?
C8 H8 0.9800 . ?
C9 C10 1.532(16) . ?
C9 H9 0.9800 . ?
C10 C11 1.520(15) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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
O5 Pt1 O3 83.5(3) . . ?
O5 Pt1 S2 90.9(2) . . ?
O3 Pt1 S2 172.1(2) . . ?
O5 Pt1 S1 175.3(2) . . ?
O3 Pt1 S1 92.0(2) . . ?
S2 Pt1 S1 93.44(10) . . ?
O1 S1 C2 107.9(6) . . ?
O1 S1 C1 108.1(7) . . ?
C2 S1 C1 100.3(6) . . ?
O1 S1 Pt1 114.4(4) . . ?
C2 S1 Pt1 115.1(5) . . ?
C1 S1 Pt1 109.9(4) . . ?
O2 S2 C3 108.2(9) . . ?
O2 S2 C4 108.5(12) . . ?
C3 S2 C4 100.6(14) . . ?
O2 S2 Pt1 120.6(5) . . ?
C3 S2 Pt1 111.1(8) . . ?
C4 S2 Pt1 105.9(6) . . ?
C5 O3 Pt1 114.3(7) . . ?
C6 O5 Pt1 113.2(6) . . ?
C8 O6 H1O 113(10) . . ?
C9 O7 H7 109.5 . . ?
C10 O8 H3O 106(10) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 O3 121.9(10) . . ?
O4 C5 C6 122.3(10) . . ?
O3 C5 C6 115.6(9) . . ?
O5 C6 C11 107.9(9) . . ?
O5 C6 C7 110.1(9) . . ?
C11 C6 C7 109.1(8) . . ?
O5 C6 C5 112.3(8) . . ?
C11 C6 C5 110.4(9) . . ?
C7 C6 C5 107.0(9) . . ?
C8 C7 C6 111.0(10) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O6 C8 C7 111.4(10) . . ?
O6 C8 C9 110.4(10) . . ?
C7 C8 C9 110.3(11) . . ?
O6 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C9 C8 H8 108.2 . . ?
O7 C9 C10 112.4(10) . . ?
O7 C9 C8 107.9(9) . . ?
C10 C9 C8 109.9(9) . . ?
O7 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C8 C9 H9 108.8 . . ?
O8 C10 C11 111.1(8) . . ?
O8 C10 C9 109.8(9) . . ?
C11 C10 C9 112.2(9) . . ?
O8 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C9 C10 H10 107.9 . . ?
C10 C11 C6 111.1(9) . . ?
C10 C11 H11A 109.4 . . ?
C6 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C6 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?

_refine_diff_density_max         2.747
_refine_diff_density_min         -3.102
_refine_diff_density_rms         0.218

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1438940'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H16 O5 Pt1 S2'
_chemical_formula_weight         487.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
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'
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 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.6904(2)
_cell_length_b                   19.7530(4)
_cell_length_c                   10.1449(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.1170(12)
_cell_angle_gamma                90
_cell_volume                     2932.11(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    295
_cell_measurement_reflns_used    15507
_cell_measurement_theta_min      2.
_cell_measurement_theta_max      26.

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    9.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_T_max  0.110
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15507
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5659
_reflns_number_gt                5137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1404P)²+6.6035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5659
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.06790(2) 0.68692(2) 0.74176(4) 0.04720(18) Uani 1 1 d . . . . .
Pt2 Pt 0.62377(2) 0.60422(2) 0.48781(3) 0.04931(18) Uani 1 1 d . . . . .
S1 S 0.21808(16) 0.69803(12) 0.7857(2) 0.0484(5) Uani 1 1 d . . . . .
S2 S 0.05182(17) 0.79613(12) 0.6930(3) 0.0523(5) Uani 1 1 d . . . . .
O1 O 0.0870(5) 0.5868(4) 0.7656(9) 0.0645(19) Uani 1 1 d . . . . .
O2 O 0.0499(6) 0.4816(4) 0.7974(10) 0.073(2) Uani 1 1 d . . . . .
O3 O -0.0664(5) 0.6745(4) 0.7073(9) 0.0645(19) Uani 1 1 d . . . . .
O4 O 0.2518(6) 0.7628(4) 0.8376(10) 0.074(2) Uani 1 1 d . . . . .
O5 O 0.1179(7) 0.8222(5) 0.6063(11) 0.084(3) Uani 1 1 d . . . . .
S3 S 0.7471(2) 0.59336(15) 0.3784(3) 0.0631(7) Uani 1 1 d . . . . .
S4 S 0.6021(2) 0.71042(13) 0.4191(2) 0.0611(6) Uani 1 1 d . . . . .
O6 O 0.5188(5) 0.6166(4) 0.5979(8) 0.0583(16) Uani 1 1 d . . . . .
O7 O 0.4459(7) 0.6006(5) 0.7728(10) 0.087(3) Uani 1 1 d . . . . .
O8 O 0.6369(6) 0.5062(4) 0.5367(9) 0.0629(18) Uani 1 1 d . . . . .
O9 O 0.8003(8) 0.6549(6) 0.3594(14) 0.112(4) Uani 1 1 d . . . . .
O10 O 0.6051(8) 0.7209(5) 0.2773(8) 0.088(3) Uani 1 1 d . . . . .
C1 C 0.0249(7) 0.5411(5) 0.7894(10) 0.054(2) Uani 1 1 d . . . . .
C2 C -0.0704(7) 0.5616(5) 0.8075(10) 0.055(2) Uani 1 1 d . . . . .
C3 C -0.1076(7) 0.6244(5) 0.7686(11) 0.054(2) Uani 1 1 d . . . . .
C4 C -0.2010(7) 0.6352(6) 0.7818(12) 0.062(3) Uani 1 1 d . . . . .
H4 H -0.2275 0.6765 0.7560 0.075 Uiso 1 1 calc R U . . .
C5 C -0.2541(8) 0.5851(7) 0.8329(15) 0.072(3) Uani 1 1 d . . . . .
H5 H -0.3162 0.5924 0.8379 0.086 Uiso 1 1 calc R U . . .
C6 C -0.2143(9) 0.5229(7) 0.8777(15) 0.076(3) Uani 1 1 d . . . . .
H6 H -0.2487 0.4898 0.9154 0.091 Uiso 1 1 calc R U . . .
C7 C -0.1261(8) 0.5137(6) 0.8638(12) 0.063(3) Uani 1 1 d . . . . .
H7 H -0.0996 0.4730 0.8932 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2590(7) 0.6350(6) 0.8974(10) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.3244 0.6325 0.8993 0.089 Uiso 1 1 calc R U . . .
H8B H 0.2330 0.5921 0.8700 0.089 Uiso 1 1 calc R U . . .
H8C H 0.2421 0.6458 0.9843 0.089 Uiso 1 1 calc R U . . .
C9 C 0.2736(9) 0.6782(7) 0.6415(11) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.2604 0.7127 0.5760 0.103 Uiso 1 1 calc R U . . .
H9B H 0.2519 0.6353 0.6068 0.103 Uiso 1 1 calc R U . . .
H9C H 0.3384 0.6758 0.6639 0.103 Uiso 1 1 calc R U . . .
C10 C -0.0588(9) 0.8138(7) 0.6204(15) 0.075(3) Uani 1 1 d . . . . .
H10A H -0.0621 0.8604 0.5929 0.112 Uiso 1 1 calc R U . . .
H10B H -0.1024 0.8058 0.6837 0.112 Uiso 1 1 calc R U . . .
H10C H -0.0723 0.7851 0.5449 0.112 Uiso 1 1 calc R U . . .
C11 C 0.0568(12) 0.8461(7) 0.8406(15) 0.086(4) Uani 1 1 d . . . . .
H11A H 0.1150 0.8398 0.8900 0.129 Uiso 1 1 calc R U . . .
H11B H 0.0090 0.8323 0.8934 0.129 Uiso 1 1 calc R U . . .
H11C H 0.0491 0.8930 0.8175 0.129 Uiso 1 1 calc R U . . .
C12 C 0.4999(7) 0.5796(6) 0.6976(10) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.5412(6) 0.5104(5) 0.7186(10) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.6037(7) 0.4807(5) 0.6424(11) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.6338(9) 0.4143(6) 0.6759(13) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.6736 0.3926 0.6233 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6058(11) 0.3812(6) 0.7839(14) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.6252 0.3372 0.8025 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5494(11) 0.4131(6) 0.8641(13) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.5333 0.3917 0.9404 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5160(8) 0.4771(6) 0.8320(11) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.4765 0.4981 0.8860 0.073 Uiso 1 1 calc R U . . .
C19 C 0.7214(9) 0.5528(8) 0.2278(11) 0.077(4) Uani 1 1 d . . . . .
H19A H 0.6859 0.5130 0.2409 0.116 Uiso 1 1 calc R U . . .
H19B H 0.7771 0.5402 0.1912 0.116 Uiso 1 1 calc R U . . .
H19C H 0.6871 0.5829 0.1678 0.116 Uiso 1 1 calc R U . . .
C20 C 0.8224(10) 0.5327(10) 0.4600(15) 0.092(5) Uani 1 1 d . . . . .
H20A H 0.7946 0.4887 0.4533 0.138 Uiso 1 1 calc R U . . .
H20B H 0.8342 0.5447 0.5516 0.138 Uiso 1 1 calc R U . . .
H20C H 0.8788 0.5319 0.4191 0.138 Uiso 1 1 calc R U . . .
C21 C 0.6836(11) 0.7636(6) 0.5086(16) 0.083(4) Uani 1 1 d . . . . .
H21A H 0.7098 0.7402 0.5859 0.125 Uiso 1 1 calc R U . . .
H21B H 0.6541 0.8042 0.5349 0.125 Uiso 1 1 calc R U . . .
H21C H 0.7311 0.7752 0.4534 0.125 Uiso 1 1 calc R U . . .
C22 C 0.4989(11) 0.7431(6) 0.4677(13) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.4642 0.7073 0.5031 0.113 Uiso 1 1 calc R U . . .
H22B H 0.4643 0.7627 0.3924 0.113 Uiso 1 1 calc R U . . .
H22C H 0.5118 0.7772 0.5341 0.113 Uiso 1 1 calc R U . . .


_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 O3 1.988(7) . ?
Pt1 O1 2.008(7) . ?
Pt1 S1 2.222(2) . ?
Pt1 S2 2.221(2) . ?
Pt2 O6 1.998(7) . ?
Pt2 O8 2.004(7) . ?
Pt2 S3 2.218(3) . ?
Pt2 S4 2.225(3) . ?
S1 O4 1.454(8) . ?
S1 C8 1.755(11) . ?
S1 C9 1.781(12) . ?
S2 O5 1.460(9) . ?
S2 C10 1.758(13) . ?
S2 C11 1.789(13) . ?
O1 C1 1.322(13) . ?
O2 C1 1.232(13) . ?
O3 C3 1.342(13) . ?
S3 O9 1.467(10) . ?
S3 C19 1.737(12) . ?
S3 C20 1.784(16) . ?
S4 O10 1.458(8) . ?
S4 C22 1.759(14) . ?
S4 C21 1.781(14) . ?
O6 C12 1.299(13) . ?
O7 C12 1.221(13) . ?
O8 C14 1.317(13) . ?
C1 C2 1.484(15) . ?
C2 C7 1.405(16) . ?
C2 C3 1.399(15) . ?
C3 C4 1.406(15) . ?
C4 C5 1.390(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.328(18) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.505(14) . ?
C13 C14 1.382(15) . ?
C13 C18 1.404(15) . ?
C14 C15 1.416(14) . ?
C15 C16 1.37(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(17) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
O3 Pt1 O1 91.5(3) . . ?
O3 Pt1 S1 178.0(2) . . ?
O1 Pt1 S1 87.0(2) . . ?
O3 Pt1 S2 89.8(2) . . ?
O1 Pt1 S2 173.6(3) . . ?
S1 Pt1 S2 91.87(9) . . ?
O6 Pt2 O8 92.4(3) . . ?
O6 Pt2 S3 175.7(2) . . ?
O8 Pt2 S3 88.0(2) . . ?
O6 Pt2 S4 87.9(2) . . ?
O8 Pt2 S4 175.4(3) . . ?
S3 Pt2 S4 91.99(11) . . ?
O4 S1 C8 107.7(5) . . ?
O4 S1 C9 109.0(6) . . ?
C8 S1 C9 102.6(5) . . ?
O4 S1 Pt1 117.4(4) . . ?
C8 S1 Pt1 109.7(4) . . ?
C9 S1 Pt1 109.4(4) . . ?
O5 S2 C10 108.5(6) . . ?
O5 S2 C11 109.3(8) . . ?
C10 S2 C11 102.0(7) . . ?
O5 S2 Pt1 114.4(4) . . ?
C10 S2 Pt1 111.3(4) . . ?
C11 S2 Pt1 110.7(5) . . ?
C1 O1 Pt1 127.1(7) . . ?
C3 O3 Pt1 119.4(6) . . ?
O9 S3 C19 110.0(8) . . ?
O9 S3 C20 107.6(9) . . ?
C19 S3 C20 100.1(7) . . ?
O9 S3 Pt2 117.0(4) . . ?
C19 S3 Pt2 111.2(4) . . ?
C20 S3 Pt2 109.4(5) . . ?
O10 S4 C22 109.1(7) . . ?
O10 S4 C21 109.9(7) . . ?
C22 S4 C21 101.4(7) . . ?
O10 S4 Pt2 115.3(4) . . ?
C22 S4 Pt2 111.2(4) . . ?
C21 S4 Pt2 109.0(5) . . ?
C12 O6 Pt2 126.6(6) . . ?
C14 O8 Pt2 122.4(6) . . ?
O2 C1 O1 117.2(9) . . ?
O2 C1 C2 122.0(10) . . ?
O1 C1 C2 120.7(9) . . ?
C7 C2 C3 119.0(10) . . ?
C7 C2 C1 117.2(10) . . ?
C3 C2 C1 123.8(10) . . ?
O3 C3 C4 114.6(10) . . ?
O3 C3 C2 127.2(9) . . ?
C4 C3 C2 117.9(10) . . ?
C5 C4 C3 120.8(11) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.5(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 117.6(12) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C2 124.0(12) . . ?
C6 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 119.5(10) . . ?
O7 C12 C13 119.8(9) . . ?
O6 C12 C13 120.7(9) . . ?
C14 C13 C18 119.8(9) . . ?
C14 C13 C12 125.9(9) . . ?
C18 C13 C12 114.1(9) . . ?
O8 C14 C13 127.3(9) . . ?
O8 C14 C15 114.8(10) . . ?
C13 C14 C15 117.9(10) . . ?
C16 C15 C14 121.6(12) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 120.0(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.1(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.4(11) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
S3 C19 H19A 109.5 . . ?
S3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S3 C20 H20A 109.5 . . ?
S3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S4 C21 H21A 109.5 . . ?
S4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S4 C22 H22A 109.5 . . ?
S4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         2.704
_refine_diff_density_min         -3.714
_refine_diff_density_rms         0.333

####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1438941'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H34 O3 P2 Pt'
_chemical_formula_sum            'C43 H34 O3 P2 Pt'
_chemical_formula_weight         855.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2726(2)
_cell_length_b                   12.5875(3)
_cell_length_c                   14.9124(3)
_cell_angle_alpha                107.4540(12)
_cell_angle_beta                 99.9690(15)
_cell_angle_gamma                103.4220(11)
_cell_volume                     1895.05(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_measurement_reflns_used    29500
_cell_measurement_theta_min      2.
_cell_measurement_theta_max      28.

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    3.824
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29500
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9155
_reflns_number_gt                7811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+0.1298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9155
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.000 176.4 82.6
_platon_squeeze_details          
; ?
;

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.23842(2) 0.15460(2) -0.24193(2) 0.03706(7) Uani 1 1 d . . . . .
P1 P 0.04985(9) 0.18771(9) -0.24707(8) 0.0353(2) Uani 1 1 d . . . . .
P2 P 0.19798(10) -0.01346(9) -0.21158(8) 0.0378(2) Uani 1 1 d . . . . .
O1 O 0.4180(3) 0.1416(3) -0.2253(3) 0.0516(8) Uani 1 1 d . . . . .
O2 O 0.6228(3) 0.2030(5) -0.1989(4) 0.0942(16) Uani 1 1 d . . . . .
O3 O 0.2929(3) 0.2974(3) -0.2774(3) 0.0634(10) Uani 1 1 d . . . . .
C1 C 0.5178(4) 0.2120(4) -0.2310(4) 0.0506(10) Uani 1 1 d . . . . .
C2 C 0.5086(4) 0.3003(4) -0.2760(4) 0.0495(10) Uani 1 1 d . . . . .
C3 C 0.4005(4) 0.3336(4) -0.2978(3) 0.0466(10) Uani 1 1 d . . . . .
C4 C 0.4060(5) 0.4188(5) -0.3431(4) 0.0648(14) Uani 1 1 d . . . . .
H4 H 0.3348 0.4418 -0.3584 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5138(6) 0.4672(5) -0.3642(5) 0.0785(18) Uani 1 1 d . . . . .
H5 H 0.5153 0.5230 -0.3934 0.094 Uiso 1 1 calc R U . . .
C6 C 0.6205(7) 0.4345(6) -0.3429(6) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.6939 0.4681 -0.3575 0.100 Uiso 1 1 calc R U . . .
C7 C 0.6173(5) 0.3529(5) -0.3006(5) 0.0695(15) Uani 1 1 d . . . . .
H7 H 0.6896 0.3306 -0.2871 0.083 Uiso 1 1 calc R U . . .
C8 C -0.0905(4) 0.0694(3) -0.3248(3) 0.0399(8) Uani 1 1 d . . . . .
C9 C -0.2103(5) 0.0629(5) -0.3098(4) 0.0675(14) Uani 1 1 d . . . . .
H9 H -0.2187 0.1155 -0.2540 0.081 Uiso 1 1 calc R U . . .
C10 C -0.3165(5) -0.0204(6) -0.3764(5) 0.0823(18) Uani 1 1 d . . . . .
H10 H -0.3961 -0.0243 -0.3659 0.099 Uiso 1 1 calc R U . . .
C11 C -0.3029(5) -0.0988(5) -0.4599(4) 0.0760(17) Uani 1 1 d . . . . .
H11 H -0.3740 -0.1554 -0.5052 0.091 Uiso 1 1 calc R U . . .
C12 C -0.1875(6) -0.0937(5) -0.4758(4) 0.0655(14) Uani 1 1 d . . . . .
H12 H -0.1798 -0.1461 -0.5320 0.079 Uiso 1 1 calc R U . . .
C13 C -0.0798(4) -0.0097(4) -0.4080(3) 0.0493(10) Uani 1 1 d . . . . .
H13 H -0.0005 -0.0069 -0.4188 0.059 Uiso 1 1 calc R U . . .
C14 C 0.0298(4) 0.2490(4) -0.1252(3) 0.0439(9) Uani 1 1 d . . . . .
C15 C -0.0639(5) 0.3011(5) -0.1090(4) 0.0669(14) Uani 1 1 d . . . . .
H15 H -0.1231 0.2994 -0.1617 0.080 Uiso 1 1 calc R U . . .
C16 C -0.0707(7) 0.3559(5) -0.0146(6) 0.088(2) Uani 1 1 d . . . . .
H16 H -0.1348 0.3892 -0.0037 0.106 Uiso 1 1 calc R U . . .
C17 C 0.0209(9) 0.3596(6) 0.0626(6) 0.096(2) Uani 1 1 d . . . . .
H17 H 0.0173 0.3957 0.1259 0.115 Uiso 1 1 calc R U . . .
C18 C 0.1155(9) 0.3118(6) 0.0481(4) 0.095(2) Uani 1 1 d . . . . .
H18 H 0.1778 0.3176 0.1007 0.114 Uiso 1 1 calc R U . . .
C19 C 0.1178(6) 0.2546(5) -0.0457(4) 0.0639(13) Uani 1 1 d . . . . .
H19 H 0.1804 0.2189 -0.0558 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0410(4) 0.3050(4) -0.2941(3) 0.0422(9) Uani 1 1 d . . . . .
C21 C 0.1098(5) 0.4188(4) -0.2357(4) 0.0595(12) Uani 1 1 d . . . . .
H21 H 0.1573 0.4341 -0.1732 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1091(8) 0.5095(5) -0.2687(6) 0.082(2) Uani 1 1 d . . . . .
H22 H 0.1568 0.5855 -0.2294 0.098 Uiso 1 1 calc R U . . .
C23 C 0.0362(7) 0.4860(6) -0.3618(6) 0.085(2) Uani 1 1 d . . . . .
H23 H 0.0331 0.5470 -0.3842 0.102 Uiso 1 1 calc R U . . .
C24 C -0.0312(7) 0.3733(6) -0.4207(6) 0.088(2) Uani 1 1 d . . . . .
H24 H -0.0782 0.3576 -0.4836 0.105 Uiso 1 1 calc R U . . .
C25 C -0.0288(5) 0.2837(5) -0.3860(4) 0.0619(13) Uani 1 1 d . . . . .
H25 H -0.0754 0.2074 -0.4256 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2738(4) 0.0031(4) -0.0879(3) 0.0436(9) Uani 1 1 d . . . . .
C27 C 0.3729(4) 0.1024(4) -0.0304(3) 0.0504(10) Uani 1 1 d . . . . .
H27 H 0.3982 0.1619 -0.0544 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4340(5) 0.1137(5) 0.0614(4) 0.0628(13) Uani 1 1 d . . . . .
H28 H 0.4983 0.1819 0.1001 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4005(5) 0.0241(5) 0.0969(4) 0.0645(14) Uani 1 1 d . . . . .
H29 H 0.4443 0.0304 0.1581 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3015(6) -0.0746(5) 0.0402(4) 0.0678(15) Uani 1 1 d . . . . .
H30 H 0.2776 -0.1345 0.0639 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2383(5) -0.0851(4) -0.0501(4) 0.0541(11) Uani 1 1 d . . . . .
H31 H 0.1708 -0.1516 -0.0870 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2657(4) -0.1115(4) -0.2912(3) 0.0420(9) Uani 1 1 d . . . . .
C33 C 0.3005(5) -0.1991(4) -0.2665(4) 0.0555(11) Uani 1 1 d . . . . .
H33 H 0.2888 -0.2093 -0.2091 0.067 Uiso 1 1 calc R U . . .
C34 C 0.3524(5) -0.2719(5) -0.3255(5) 0.0691(15) Uani 1 1 d . . . . .
H34 H 0.3742 -0.3315 -0.3086 0.083 Uiso 1 1 calc R U . . .
C35 C 0.3718(6) -0.2559(5) -0.4093(5) 0.0731(16) Uani 1 1 d . . . . .
H35 H 0.4101 -0.3027 -0.4479 0.088 Uiso 1 1 calc R U . . .
C36 C 0.3349(6) -0.1709(5) -0.4369(4) 0.0693(15) Uani 1 1 d . . . . .
H36 H 0.3457 -0.1619 -0.4950 0.083 Uiso 1 1 calc R U . . .
C37 C 0.2813(5) -0.0984(5) -0.3775(4) 0.0559(11) Uani 1 1 d . . . . .
H37 H 0.2561 -0.0410 -0.3959 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0363(4) -0.1020(4) -0.2305(4) 0.0496(11) Uani 1 1 d . . . . .
C39 C -0.0225(5) -0.2005(5) -0.3122(5) 0.0696(15) Uani 1 1 d . . . . .
H39 H 0.0208 -0.2254 -0.3582 0.084 Uiso 1 1 calc R U . . .
C40 C -0.1478(6) -0.2627(6) -0.3251(6) 0.095(2) Uani 1 1 d . . . . .
H40 H -0.1885 -0.3298 -0.3798 0.114 Uiso 1 1 calc R U . . .
C41 C -0.2106(6) -0.2248(8) -0.2575(8) 0.110(3) Uani 1 1 d . . . . .
H41 H -0.2942 -0.2665 -0.2667 0.132 Uiso 1 1 calc R U . . .
C42 C -0.1532(7) -0.1273(7) -0.1767(8) 0.100(3) Uani 1 1 d . . . . .
H42 H -0.1978 -0.1025 -0.1317 0.120 Uiso 1 1 calc R U . . .
C43 C -0.0288(5) -0.0651(5) -0.1617(5) 0.0729(17) Uani 1 1 d . . . . .
H43 H 0.0112 0.0009 -0.1061 0.087 Uiso 1 1 calc R U . . .


_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 O3 2.014(3) . ?
Pt1 O1 2.047(3) . ?
Pt1 P1 2.2521(10) . ?
Pt1 P2 2.2552(10) . ?
P1 C8 1.816(4) . ?
P1 C14 1.825(4) . ?
P1 C20 1.830(4) . ?
P2 C26 1.821(5) . ?
P2 C38 1.826(4) . ?
P2 C32 1.840(4) . ?
O1 C1 1.293(5) . ?
O2 C1 1.242(6) . ?
O3 C3 1.315(5) . ?
C1 C2 1.474(6) . ?
C2 C3 1.395(6) . ?
C2 C7 1.414(6) . ?
C3 C4 1.423(7) . ?
C4 C5 1.360(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.355(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.383(6) . ?
C8 C9 1.395(6) . ?
C9 C10 1.378(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.380(7) . ?
C14 C15 1.386(7) . ?
C15 C16 1.393(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.370(7) . ?
C20 C21 1.383(7) . ?
C21 C22 1.373(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.387(6) . ?
C26 C31 1.400(6) . ?
C27 C28 1.371(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.378(6) . ?
C32 C37 1.381(6) . ?
C33 C34 1.379(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.376(8) . ?
C38 C43 1.393(7) . ?
C39 C40 1.396(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.360(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?

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
O3 Pt1 O1 90.05(12) . . ?
O3 Pt1 P1 87.06(9) . . ?
O1 Pt1 P1 173.83(10) . . ?
O3 Pt1 P2 172.07(10) . . ?
O1 Pt1 P2 83.13(9) . . ?
P1 Pt1 P2 100.11(4) . . ?
C8 P1 C14 110.47(19) . . ?
C8 P1 C20 102.72(19) . . ?
C14 P1 C20 101.33(19) . . ?
C8 P1 Pt1 117.89(14) . . ?
C14 P1 Pt1 111.73(15) . . ?
C20 P1 Pt1 111.08(13) . . ?
C26 P2 C38 102.9(2) . . ?
C26 P2 C32 105.53(19) . . ?
C38 P2 C32 104.5(2) . . ?
C26 P2 Pt1 113.93(14) . . ?
C38 P2 Pt1 121.32(14) . . ?
C32 P2 Pt1 107.25(14) . . ?
C1 O1 Pt1 128.5(3) . . ?
C3 O3 Pt1 125.4(3) . . ?
O2 C1 O1 118.7(4) . . ?
O2 C1 C2 120.0(4) . . ?
O1 C1 C2 121.4(4) . . ?
C3 C2 C7 118.0(4) . . ?
C3 C2 C1 125.0(4) . . ?
C7 C2 C1 117.0(4) . . ?
O3 C3 C2 126.4(4) . . ?
O3 C3 C4 115.2(4) . . ?
C2 C3 C4 118.3(4) . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 122.6(5) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C13 C8 C9 118.8(4) . . ?
C13 C8 P1 118.3(3) . . ?
C9 C8 P1 122.6(4) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.3(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C19 C14 C15 118.5(5) . . ?
C19 C14 P1 119.3(3) . . ?
C15 C14 P1 121.9(4) . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.2(6) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 C16 121.8(6) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.0(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 121.7(5) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C25 C20 C21 119.0(4) . . ?
C25 C20 P1 122.2(4) . . ?
C21 C20 P1 118.8(4) . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.1(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.4(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 121.1(6) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C31 118.4(4) . . ?
C27 C26 P2 120.1(3) . . ?
C31 C26 P2 121.4(4) . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 C37 119.0(4) . . ?
C33 C32 P2 121.0(3) . . ?
C37 C32 P2 119.9(3) . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 119.7(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 120.1(5) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C43 120.2(5) . . ?
C39 C38 P2 121.4(4) . . ?
C43 C38 P2 118.3(4) . . ?
C38 C39 C40 119.3(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 121.3(6) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 120.0(7) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 119.5(7) . . ?
C42 C43 H43 120.3 . . ?
C38 C43 H43 120.3 . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -2.496
_refine_diff_density_rms         0.204

