# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1409783'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H27 N O2 Pt'
_chemical_formula_weight         676.66

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.941(3)
_cell_length_b                   11.036(3)
_cell_length_c                   12.736(3)
_cell_angle_alpha                88.821(4)
_cell_angle_beta                 73.295(3)
_cell_angle_gamma                60.986(3)
_cell_volume                     1275.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    5.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.539916
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   '(G. M. Sheldrick, SADABS, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11222
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.42
_reflns_number_total             5200
_reflns_number_gt                4803
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+0.0605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5200
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.390391(10) 0.136090(10) 0.110062(8) 0.03547(4) Uani 1 1 d . . .
C1 C 0.2172(3) 0.0218(3) 0.2298(2) 0.0407(6) Uani 1 1 d . . .
N1 N 0.2045(3) 0.1614(2) 0.08846(19) 0.0381(5) Uani 1 1 d . . .
O1 O 0.4281(2) 0.2600(2) -0.00664(17) 0.0434(4) Uani 1 1 d . . .
O2 O 0.5696(2) 0.0971(2) 0.14848(16) 0.0426(5) Uani 1 1 d . . .
C2 C 0.3434(3) 0.0276(3) 0.2235(2) 0.0376(6) Uani 1 1 d . . .
C3 C 0.4202(3) -0.0398(3) 0.2979(2) 0.0396(6) Uani 1 1 d . . .
H3 H 0.5033 -0.0346 0.2953 0.048 Uiso 1 1 calc R . .
C4 C 0.3773(3) -0.1129(3) 0.3742(2) 0.0384(6) Uani 1 1 d . . .
C5 C 0.2512(3) -0.1243(3) 0.3781(2) 0.0405(6) Uani 1 1 d . . .
C6 C 0.1682(3) -0.0548(3) 0.3055(2) 0.0441(7) Uani 1 1 d . . .
C7 C 0.0445(4) -0.0658(4) 0.3114(3) 0.0583(9) Uani 1 1 d . . .
H7 H -0.0095 -0.0214 0.2640 0.070 Uiso 1 1 calc R . .
C8 C 0.0011(5) -0.1396(5) 0.3843(3) 0.0692(10) Uani 1 1 d . . .
H8 H -0.0822 -0.1445 0.3870 0.083 Uiso 1 1 calc R . .
C9 C 0.0815(4) -0.2078(4) 0.4550(3) 0.0648(10) Uani 1 1 d . . .
H9 H 0.0505 -0.2581 0.5044 0.078 Uiso 1 1 calc R . .
C10 C 0.2057(4) -0.2032(3) 0.4541(2) 0.0485(7) Uani 1 1 d . . .
C11 C 0.2920(4) -0.2753(3) 0.5283(2) 0.0497(7) Uani 1 1 d . . .
C12 C 0.4141(4) -0.2608(3) 0.5260(2) 0.0465(7) Uani 1 1 d . . .
C13 C 0.4592(3) -0.1807(3) 0.4522(2) 0.0428(6) Uani 1 1 d . . .
C14 C 0.5786(3) -0.1702(3) 0.4559(2) 0.0474(7) Uani 1 1 d . . .
H14 H 0.6085 -0.1184 0.4076 0.057 Uiso 1 1 calc R . .
C15 C 0.6564(4) -0.2351(4) 0.5300(3) 0.0591(9) Uani 1 1 d . . .
H15 H 0.7356 -0.2249 0.5310 0.071 Uiso 1 1 calc R . .
C16 C 0.6159(4) -0.3125(4) 0.5997(3) 0.0649(10) Uani 1 1 d . . .
H16 H 0.6678 -0.3550 0.6487 0.078 Uiso 1 1 calc R . .
C17 C 0.4982(4) -0.3297(4) 0.5999(3) 0.0562(9) Uani 1 1 d . . .
C18 C 0.4551(5) -0.4138(4) 0.6699(3) 0.0699(11) Uani 1 1 d . . .
H18 H 0.5083 -0.4602 0.7173 0.084 Uiso 1 1 calc R . .
C19 C 0.3401(5) -0.4285(4) 0.6698(3) 0.0732(11) Uani 1 1 d . . .
H19 H 0.3152 -0.4846 0.7164 0.088 Uiso 1 1 calc R . .
C20 C 0.2569(5) -0.3588(4) 0.5990(3) 0.0652(10) Uani 1 1 d . . .
H20 H 0.1772 -0.3692 0.5999 0.078 Uiso 1 1 calc R . .
C21 C 0.1468(3) 0.0972(3) 0.1522(2) 0.0428(6) Uani 1 1 d . . .
H21 H 0.0621 0.1001 0.1477 0.051 Uiso 1 1 calc R . .
C22 C 0.1307(3) 0.2430(3) 0.0141(2) 0.0373(6) Uani 1 1 d . . .
C23 C 0.2121(3) 0.2380(3) -0.0933(2) 0.0421(6) Uani 1 1 d . . .
H23 H 0.3145 0.1863 -0.1160 0.051 Uiso 1 1 calc R . .
C24 C 0.1393(3) 0.3110(3) -0.1666(2) 0.0451(7) Uani 1 1 d . . .
H24 H 0.1943 0.3065 -0.2388 0.054 Uiso 1 1 calc R . .
C25 C -0.0133(3) 0.3906(3) -0.1350(2) 0.0431(6) Uani 1 1 d . . .
C26 C -0.0911(3) 0.3975(3) -0.0271(3) 0.0485(7) Uani 1 1 d . . .
H26 H -0.1932 0.4525 -0.0033 0.058 Uiso 1 1 calc R . .
C27 C -0.0205(3) 0.3243(3) 0.0473(2) 0.0432(6) Uani 1 1 d . . .
H27 H -0.0756 0.3302 0.1198 0.052 Uiso 1 1 calc R . .
C28 C -0.0966(4) 0.4682(4) -0.2136(3) 0.0569(8) Uani 1 1 d . . .
H28A H -0.1214 0.4076 -0.2459 0.068 Uiso 1 1 calc R . .
H28B H -0.1884 0.5494 -0.1709 0.068 Uiso 1 1 calc R . .
C29 C -0.0184(5) 0.5158(5) -0.3048(4) 0.0802(12) Uani 1 1 d . . .
H29A H 0.0108 0.5727 -0.2744 0.120 Uiso 1 1 calc R . .
H29B H -0.0827 0.5697 -0.3462 0.120 Uiso 1 1 calc R . .
H29C H 0.0674 0.4360 -0.3528 0.120 Uiso 1 1 calc R . .
C30 C 0.5458(4) 0.3653(3) -0.1212(3) 0.0534(8) Uani 1 1 d . . .
H30A H 0.5228 0.3383 -0.1809 0.080 Uiso 1 1 calc R . .
H30B H 0.6430 0.3531 -0.1481 0.080 Uiso 1 1 calc R . .
H30C H 0.4756 0.4618 -0.0917 0.080 Uiso 1 1 calc R . .
C31 C 0.5392(3) 0.2758(3) -0.0319(2) 0.0413(6) Uani 1 1 d . . .
C32 C 0.6524(3) 0.2194(3) 0.0163(3) 0.0452(7) Uani 1 1 d . . .
H32 H 0.7282 0.2394 -0.0106 0.054 Uiso 1 1 calc R . .
C33 C 0.6614(3) 0.1367(3) 0.1003(2) 0.0409(6) Uani 1 1 d . . .
C34 C 0.7910(4) 0.0837(4) 0.1425(3) 0.0558(8) Uani 1 1 d . . .
H34A H 0.7565 0.1130 0.2209 0.084 Uiso 1 1 calc R . .
H34B H 0.8528 0.1208 0.1059 0.084 Uiso 1 1 calc R . .
H34C H 0.8465 -0.0167 0.1278 0.084 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 1.971(3) . ?
Pt1 O2 1.9982(19) . ?
Pt1 N1 2.014(2) . ?
Pt1 O1 2.0881(19) . ?
C1 C2 1.392(4) . ?
C1 C6 1.428(4) . ?
C1 C21 1.430(4) . ?
N1 C21 1.294(4) . ?
N1 C22 1.435(3) . ?
O1 C31 1.261(3) . ?
O2 C33 1.280(3) . ?
C2 C3 1.407(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.431(4) . ?
C4 C13 1.478(4) . ?
C5 C6 1.431(4) . ?
C5 C10 1.433(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.357(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.474(5) . ?
C11 C20 1.384(5) . ?
C11 C12 1.413(5) . ?
C12 C13 1.425(4) . ?
C12 C17 1.449(5) . ?
C13 C14 1.379(4) . ?
C14 C15 1.404(4) . ?
C15 C16 1.350(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.424(5) . ?
C18 C19 1.345(6) . ?
C19 C20 1.414(5) . ?
C22 C27 1.376(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.389(4) . ?
C24 C25 1.388(4) . ?
C25 C26 1.374(4) . ?
C25 C28 1.517(4) . ?
C26 C27 1.390(4) . ?
C28 C29 1.482(5) . ?
C30 C31 1.500(4) . ?
C31 C32 1.404(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.505(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 O2 91.46(10) . . ?
C2 Pt1 N1 80.77(10) . . ?
O2 Pt1 N1 172.22(8) . . ?
C2 Pt1 O1 176.84(9) . . ?
O2 Pt1 O1 90.62(8) . . ?
N1 Pt1 O1 97.12(8) . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 C21 112.9(2) . . ?
C6 C1 C21 125.0(3) . . ?
C21 N1 C22 118.4(2) . . ?
C21 N1 Pt1 113.99(19) . . ?
C22 N1 Pt1 127.59(18) . . ?
C31 O1 Pt1 124.40(18) . . ?
C33 O2 Pt1 125.70(18) . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 Pt1 114.4(2) . . ?
C3 C2 Pt1 127.5(2) . . ?
C4 C3 C2 122.7(3) . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C13 121.2(3) . . ?
C5 C4 C13 119.2(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C10 119.2(3) . . ?
C4 C5 C10 121.3(3) . . ?
C7 C6 C1 123.4(3) . . ?
C7 C6 C5 118.7(3) . . ?
C1 C6 C5 117.9(3) . . ?
C8 C7 C6 121.8(3) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C9 C8 122.1(3) . . ?
C9 C10 C5 118.3(3) . . ?
C9 C10 C11 122.7(3) . . ?
C5 C10 C11 119.0(3) . . ?
C20 C11 C12 119.4(3) . . ?
C20 C11 C10 121.1(3) . . ?
C12 C11 C10 119.4(3) . . ?
C11 C12 C13 122.2(3) . . ?
C11 C12 C17 119.8(3) . . ?
C13 C12 C17 118.1(3) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 C4 122.5(3) . . ?
C12 C13 C4 118.8(3) . . ?
C13 C14 C15 122.3(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C17 121.4(3) . . ?
C16 C17 C18 122.9(3) . . ?
C16 C17 C12 119.8(3) . . ?
C18 C17 C12 117.3(4) . . ?
C19 C18 C17 122.2(4) . . ?
C18 C19 C20 120.1(4) . . ?
C11 C20 C19 121.1(4) . . ?
N1 C21 C1 118.0(3) . . ?
C27 C22 C23 119.4(3) . . ?
C27 C22 N1 120.8(2) . . ?
C23 C22 N1 119.8(2) . . ?
C22 C23 C24 119.4(3) . . ?
C25 C24 C23 121.8(3) . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 C28 119.1(3) . . ?
C24 C25 C28 123.2(3) . . ?
C25 C26 C27 121.5(3) . . ?
C22 C27 C26 120.2(3) . . ?
C29 C28 C25 115.9(3) . . ?
O1 C31 C32 126.1(3) . . ?
O1 C31 C30 115.0(3) . . ?
C32 C31 C30 118.9(3) . . ?
C33 C32 C31 125.9(3) . . ?
O2 C33 C32 127.0(3) . . ?
O2 C33 C34 113.6(3) . . ?
C32 C33 C34 119.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1409784'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
__audit_creation_method          SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 N2 Pt S2'
_chemical_formula_weight         725.81

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   9.2229(3)
_cell_length_b                   7.4651(2)
_cell_length_c                   40.1846(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.748(3)
_cell_angle_gamma                90.00
_cell_volume                     2757.21(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6683
_cell_measurement_theta_min      2.8720
_cell_measurement_theta_max      28.6350

_exptl_crystal_description       
; 
'Mon Apr 07 21:18:25 2014' 
;
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.4002
_exptl_crystal_size_mid          0.1817
_exptl_crystal_size_min          0.0937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    5.268
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_process_details   
; 
'Mon Apr 07 21:18:25 2014' 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15282
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         29.83
_reflns_number_total             6759
_reflns_number_gt                5747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
'Mon Apr 07 21:18:25 2014' 
;
_computing_cell_refinement       
; 
'Mon Apr 07 21:18:25 2014' 
;
_computing_data_reduction        
; 
'Mon Apr 07 21:18:25 2014' 
;
_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. 
;

_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)+(0.0123P)²+2.4568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6759
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_restrained_S_all      1.253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.71182(2) 1.03486(3) 0.098636(5) 0.03811(7) Uani 1 1 d . . .
C2 C 0.7623(5) 0.8610(7) 0.13585(12) 0.0360(11) Uani 1 1 d . . .
N1 N 0.8140(4) 0.8383(5) 0.07333(10) 0.0352(9) Uani 1 1 d . . .
S1 S 0.64965(17) 1.27048(19) 0.05951(3) 0.0468(3) Uani 1 1 d . . .
S2 S 0.59004(17) 1.24247(19) 0.12725(3) 0.0477(4) Uani 1 1 d . . .
C1 C 0.8351(5) 0.7087(7) 0.12631(13) 0.0364(12) Uani 1 1 d . . .
C3 C 0.7297(6) 0.8774(7) 0.16898(13) 0.0395(12) Uani 1 1 d . . .
H3 H 0.6839 0.9811 0.1755 0.047 Uiso 1 1 calc R . .
C4 C 0.7630(5) 0.7447(6) 0.19259(12) 0.0363(11) Uani 1 1 d . . .
C5 C 0.8372(5) 0.5869(7) 0.18349(14) 0.0390(12) Uani 1 1 d . . .
C6 C 0.8757(5) 0.5688(6) 0.14962(13) 0.0386(12) Uani 1 1 d . . .
C7 C 0.9464(6) 0.4131(7) 0.14086(14) 0.0486(14) Uani 1 1 d . . .
H7 H 0.9731 0.4007 0.1192 0.058 Uiso 1 1 calc R . .
C8 C 0.9773(7) 0.2794(8) 0.16303(15) 0.0576(16) Uani 1 1 d . . .
H8 H 1.0241 0.1765 0.1564 0.069 Uiso 1 1 calc R . .
C9 C 0.9396(6) 0.2952(8) 0.19528(15) 0.0541(15) Uani 1 1 d . . .
H9 H 0.9617 0.2016 0.2101 0.065 Uiso 1 1 calc R . .
C10 C 0.8706(6) 0.4437(7) 0.20651(14) 0.0453(13) Uani 1 1 d . . .
C11 C 0.8271(6) 0.4608(8) 0.24062(14) 0.0455(13) Uani 1 1 d . . .
C12 C 0.7510(6) 0.6164(7) 0.24972(13) 0.0406(12) Uani 1 1 d . . .
C13 C 0.7207(6) 0.7618(7) 0.22723(13) 0.0407(12) Uani 1 1 d . . .
C14 C 0.6511(7) 0.9096(8) 0.23786(14) 0.0565(16) Uani 1 1 d . . .
H14 H 0.6340 1.0059 0.2234 0.068 Uiso 1 1 calc R . .
C15 C 0.6045(7) 0.9194(9) 0.27026(16) 0.0682(19) Uani 1 1 d . . .
H15 H 0.5558 1.0208 0.2769 0.082 Uiso 1 1 calc R . .
C16 C 0.6302(7) 0.7823(9) 0.29181(15) 0.0629(18) Uani 1 1 d . . .
H16 H 0.5984 0.7902 0.3131 0.075 Uiso 1 1 calc R . .
C17 C 0.7039(6) 0.6282(8) 0.28263(14) 0.0513(15) Uani 1 1 d . . .
C18 C 0.7344(7) 0.4865(10) 0.30524(15) 0.0698(19) Uani 1 1 d . . .
H18 H 0.7014 0.4912 0.3265 0.084 Uiso 1 1 calc R . .
C19 C 0.8118(9) 0.3435(10) 0.29606(17) 0.077(2) Uani 1 1 d . . .
H19 H 0.8352 0.2531 0.3115 0.092 Uiso 1 1 calc R . .
C20 C 0.8572(7) 0.3290(9) 0.26405(16) 0.0623(17) Uani 1 1 d . . .
H20 H 0.9089 0.2281 0.2584 0.075 Uiso 1 1 calc R . .
C21 C 0.8577(5) 0.7025(7) 0.09152(13) 0.0397(12) Uani 1 1 d . . .
H21 H 0.9021 0.6045 0.0823 0.048 Uiso 1 1 calc R . .
C22 C 0.8319(6) 0.8336(7) 0.03815(13) 0.0377(12) Uani 1 1 d . . .
C23 C 0.7265(6) 0.9062(7) 0.01584(13) 0.0425(13) Uani 1 1 d . . .
H23 H 0.6445 0.9592 0.0236 0.051 Uiso 1 1 calc R . .
C24 C 0.7418(6) 0.9006(7) -0.01815(13) 0.0457(13) Uani 1 1 d . . .
H24 H 0.6681 0.9463 -0.0329 0.055 Uiso 1 1 calc R . .
C25 C 0.8652(6) 0.8281(7) -0.03058(14) 0.0443(13) Uani 1 1 d . . .
C26 C 0.9695(6) 0.7575(7) -0.00774(14) 0.0489(14) Uani 1 1 d . . .
H26 H 1.0521 0.7058 -0.0154 0.059 Uiso 1 1 calc R . .
C27 C 0.9551(6) 0.7612(7) 0.02609(14) 0.0471(14) Uani 1 1 d . . .
H27 H 1.0286 0.7148 0.0409 0.057 Uiso 1 1 calc R . .
C28 C 0.8865(8) 0.8213(9) -0.06732(15) 0.0638(18) Uani 1 1 d . . .
H28A H 0.9893 0.8373 -0.0699 0.077 Uiso 1 1 calc R . .
H28B H 0.8603 0.7021 -0.0754 0.077 Uiso 1 1 calc R . .
C29 C 0.8046(8) 0.9530(11) -0.08930(16) 0.090(2) Uani 1 1 d . . .
H29A H 0.7024 0.9271 -0.0900 0.135 Uiso 1 1 calc R . .
H29B H 0.8360 0.9452 -0.1114 0.135 Uiso 1 1 calc R . .
H29C H 0.8223 1.0716 -0.0807 0.135 Uiso 1 1 calc R . .
C30 C 0.5702(6) 1.3714(7) 0.09185(13) 0.0413(12) Uani 1 1 d . . .
N2 N 0.5048(5) 1.5282(6) 0.09001(11) 0.0478(11) Uani 1 1 d . . .
C31 C 0.4901(6) 1.6306(7) 0.05841(14) 0.0503(15) Uani 1 1 d . . .
H31A H 0.5751 1.6082 0.0463 0.060 Uiso 1 1 calc R . .
H31B H 0.4888 1.7574 0.0637 0.060 Uiso 1 1 calc R . .
C32 C 0.3579(7) 1.5870(9) 0.03621(16) 0.0689(19) Uani 1 1 d . . .
H32A H 0.3609 1.4634 0.0297 0.103 Uiso 1 1 calc R . .
H32B H 0.3545 1.6614 0.0167 0.103 Uiso 1 1 calc R . .
H32C H 0.2729 1.6080 0.0479 0.103 Uiso 1 1 calc R . .
C33 C 0.4502(7) 1.6132(8) 0.12054(16) 0.0613(17) Uani 1 1 d . . .
H33A H 0.5107 1.5761 0.1402 0.074 Uiso 1 1 calc R . .
H33B H 0.4563 1.7426 0.1188 0.074 Uiso 1 1 calc R . .
C34 C 0.2988(8) 1.5606(10) 0.12397(18) 0.080(2) Uani 1 1 d . . .
H34A H 0.2388 1.5989 0.1046 0.121 Uiso 1 1 calc R . .
H34B H 0.2655 1.6159 0.1435 0.121 Uiso 1 1 calc R . .
H34C H 0.2931 1.4327 0.1260 0.121 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 2.006(5) . ?
Pt1 N1 2.058(4) . ?
Pt1 S2 2.2802(14) . ?
Pt1 S1 2.3969(14) . ?
C2 C1 1.390(7) . ?
C2 C3 1.394(7) . ?
N1 C21 1.294(6) . ?
N1 C22 1.437(6) . ?
S1 C30 1.718(5) . ?
S2 C30 1.715(5) . ?
C1 C21 1.431(7) . ?
C1 C6 1.432(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.426(7) . ?
C4 C13 1.482(7) . ?
C5 C10 1.430(7) . ?
C5 C6 1.441(7) . ?
C6 C7 1.392(7) . ?
C7 C8 1.352(7) . ?
C8 C9 1.374(8) . ?
C9 C10 1.373(7) . ?
C10 C11 1.465(7) . ?
C11 C20 1.374(7) . ?
C11 C12 1.420(7) . ?
C12 C13 1.425(7) . ?
C12 C17 1.429(7) . ?
C13 C14 1.363(7) . ?
C14 C15 1.406(8) . ?
C15 C16 1.349(8) . ?
C16 C17 1.401(8) . ?
C17 C18 1.407(8) . ?
C18 C19 1.352(9) . ?
C19 C20 1.390(9) . ?
C22 C23 1.377(7) . ?
C22 C27 1.382(7) . ?
C23 C24 1.386(7) . ?
C24 C25 1.390(7) . ?
C25 C26 1.378(8) . ?
C25 C28 1.507(8) . ?
C26 C27 1.377(7) . ?
C28 C29 1.485(9) . ?
C30 N2 1.316(6) . ?
N2 C31 1.479(7) . ?
N2 C33 1.505(7) . ?
C31 C32 1.486(8) . ?
C33 C34 1.467(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 N1 79.58(18) . . ?
C2 Pt1 S2 99.07(15) . . ?
N1 Pt1 S2 177.15(12) . . ?
C2 Pt1 S1 172.82(15) . . ?
N1 Pt1 S1 107.08(11) . . ?
S2 Pt1 S1 74.39(5) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 Pt1 114.3(4) . . ?
C3 C2 Pt1 126.8(4) . . ?
C21 N1 C22 118.8(4) . . ?
C21 N1 Pt1 114.4(3) . . ?
C22 N1 Pt1 126.7(3) . . ?
C30 S1 Pt1 85.38(18) . . ?
C30 S2 Pt1 89.22(18) . . ?
C2 C1 C21 114.1(4) . . ?
C2 C1 C6 121.5(5) . . ?
C21 C1 C6 124.3(5) . . ?
C4 C3 C2 122.4(5) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 C13 121.3(5) . . ?
C5 C4 C13 118.8(4) . . ?
C4 C5 C10 122.3(5) . . ?
C4 C5 C6 118.7(5) . . ?
C10 C5 C6 119.0(5) . . ?
C7 C6 C1 123.1(5) . . ?
C7 C6 C5 118.3(5) . . ?
C1 C6 C5 118.5(4) . . ?
C8 C7 C6 121.8(5) . . ?
C7 C8 C9 120.1(6) . . ?
C10 C9 C8 122.7(5) . . ?
C9 C10 C5 118.1(5) . . ?
C9 C10 C11 123.2(5) . . ?
C5 C10 C11 118.6(5) . . ?
C20 C11 C12 119.0(5) . . ?
C20 C11 C10 121.5(6) . . ?
C12 C11 C10 119.4(5) . . ?
C11 C12 C13 122.3(5) . . ?
C11 C12 C17 118.9(5) . . ?
C13 C12 C17 118.8(5) . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 C4 122.1(5) . . ?
C12 C13 C4 118.5(5) . . ?
C13 C14 C15 121.3(6) . . ?
C16 C15 C14 120.3(6) . . ?
C15 C16 C17 121.2(6) . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 C12 119.0(5) . . ?
C18 C17 C12 119.4(6) . . ?
C19 C18 C17 119.9(6) . . ?
C18 C19 C20 121.4(6) . . ?
C11 C20 C19 121.3(6) . . ?
N1 C21 C1 117.6(5) . . ?
C23 C22 C27 118.8(5) . . ?
C23 C22 N1 119.9(4) . . ?
C27 C22 N1 121.2(5) . . ?
C22 C23 C24 120.4(5) . . ?
C23 C24 C25 121.3(5) . . ?
C26 C25 C24 117.2(5) . . ?
C26 C25 C28 120.0(5) . . ?
C24 C25 C28 122.8(5) . . ?
C27 C26 C25 122.1(5) . . ?
C26 C27 C22 120.2(5) . . ?
C29 C28 C25 117.3(6) . . ?
N2 C30 S2 124.3(4) . . ?
N2 C30 S1 124.7(4) . . ?
S2 C30 S1 111.0(3) . . ?
C30 N2 C31 121.1(5) . . ?
C30 N2 C33 120.8(5) . . ?
C31 N2 C33 118.0(4) . . ?
N2 C31 C32 114.5(5) . . ?
C34 C33 N2 110.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1409785'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_audit_creation_date             2015-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H41 I N P Pt, C3 H6 O'
_chemical_formula_sum            'C52 H47 I N O P Pt'
_chemical_formula_weight         1054.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49 H41 I N P Pt'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_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                   17.4454(5)
_cell_length_b                   10.8317(2)
_cell_length_c                   24.4189(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.196(3)
_cell_angle_gamma                90
_cell_volume                     4357.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13843
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.7426
_cell_measurement_theta_min      2.8789
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.004
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2059
_exptl_crystal_size_mid          0.1599
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   69.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773   37.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   83.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   48.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773 -162.0000  177.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   62.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773 -116.0000  -55.0000 68
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0056024824
_diffrn_orient_matrix_UB_12      0.0095252606
_diffrn_orient_matrix_UB_13      0.0298257438
_diffrn_orient_matrix_UB_21      -0.0426169620
_diffrn_orient_matrix_UB_22      -0.0026038043
_diffrn_orient_matrix_UB_23      -0.0060040982
_diffrn_orient_matrix_UB_31      0.0025440192
_diffrn_orient_matrix_UB_32      -0.0647730054
_diffrn_orient_matrix_UB_33      0.0046392794
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6445
_reflns_number_total             8700
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.25630(2) -0.11325(2) 0.21540(2) 0.03855(6) Uani 1 1 d . . . . .
C2 C 0.3228(2) -0.0347(3) 0.29119(15) 0.0359(9) Uani 1 1 d . . . . .
C31 C 0.2409(3) -0.2620(4) 0.2658(2) 0.0588(13) Uani 1 1 d . . . . .
H31A H 0.2915 -0.2796 0.2955 0.088 Uiso 1 1 calc GR . . . .
H31B H 0.2234 -0.3334 0.2415 0.088 Uiso 1 1 calc GR . . . .
H31C H 0.2008 -0.2412 0.2833 0.088 Uiso 1 1 calc GR . . . .
C32 C 0.3559(3) -0.2088(4) 0.20898(18) 0.0532(12) Uani 1 1 d . . . . .
H32A H 0.3968 -0.1512 0.2071 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.3397 -0.2587 0.1746 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.3775 -0.2609 0.2423 0.080 Uiso 1 1 calc GR . . . .
P1 P 0.27796(6) 0.06549(9) 0.16164(4) 0.0362(2) Uani 1 1 d . . . . .
I1 I 0.16388(2) -0.23674(3) 0.11649(2) 0.06155(10) Uani 1 1 d . . . . .
N1 N 0.16128(19) -0.0140(3) 0.23881(14) 0.0413(8) Uani 1 1 d . . . . .
C1 C 0.2782(2) 0.0375(3) 0.31710(16) 0.0372(9) Uani 1 1 d . . . . .
C3 C 0.4065(2) -0.0421(3) 0.31771(16) 0.0398(9) Uani 1 1 d . . . . .
H3 H 0.4361 -0.0933 0.3015 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4475(2) 0.0242(3) 0.36760(15) 0.0364(9) Uani 1 1 d . . . . .
C5 C 0.4021(2) 0.0940(3) 0.39583(16) 0.0376(9) Uani 1 1 d . . . . .
C6 C 0.3169(2) 0.1029(3) 0.37027(16) 0.0400(9) Uani 1 1 d . . . . .
C7 C 0.2740(3) 0.1769(4) 0.39757(17) 0.0486(11) Uani 1 1 d . . . . .
H7 H 0.2179 0.1837 0.3813 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3128(3) 0.2384(4) 0.44710(19) 0.0569(12) Uani 1 1 d . . . . .
H8 H 0.2834 0.2887 0.4638 0.068 Uiso 1 1 calc R . . . .
C9 C 0.3964(3) 0.2269(4) 0.47333(17) 0.0529(11) Uani 1 1 d . . . . .
H9 H 0.4218 0.2688 0.5078 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4421(2) 0.1552(3) 0.44951(16) 0.0394(9) Uani 1 1 d . . . . .
C11 C 0.5302(3) 0.1385(3) 0.47716(16) 0.0428(10) Uani 1 1 d . . . . .
C12 C 0.5751(2) 0.0801(3) 0.44638(17) 0.0421(10) Uani 1 1 d . . . . .
C13 C 0.5363(2) 0.0259(3) 0.39057(17) 0.0415(10) Uani 1 1 d . . . . .
C14 C 0.5841(3) -0.0203(4) 0.3606(2) 0.0543(11) Uani 1 1 d . . . . .
H14 H 0.5592 -0.0528 0.3237 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6685(3) -0.0203(4) 0.3834(2) 0.0674(14) Uani 1 1 d . . . . .
H15 H 0.6991 -0.0507 0.3615 0.081 Uiso 1 1 calc R . . . .
C16 C 0.7060(3) 0.0244(4) 0.4377(2) 0.0635(14) Uani 1 1 d . . . . .
H16 H 0.7623 0.0213 0.4533 0.076 Uiso 1 1 calc R . . . .
C17 C 0.6616(3) 0.0750(4) 0.4705(2) 0.0537(12) Uani 1 1 d . . . . .
C18 C 0.6988(3) 0.1233(4) 0.5266(2) 0.0639(14) Uani 1 1 d . . . . .
H18 H 0.7550 0.1201 0.5432 0.077 Uiso 1 1 calc R . . . .
C19 C 0.6545(3) 0.1739(5) 0.5566(2) 0.0647(14) Uani 1 1 d . . . . .
H19 H 0.6803 0.2037 0.5938 0.078 Uiso 1 1 calc R . . . .
C20 C 0.5703(3) 0.1823(4) 0.53240(17) 0.0520(11) Uani 1 1 d . . . . .
H20 H 0.5407 0.2179 0.5538 0.062 Uiso 1 1 calc R . . . .
C21 C 0.1926(2) 0.0421(3) 0.28806(17) 0.0415(10) Uani 1 1 d . . . . .
H21 H 0.1594 0.0851 0.3044 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0752(2) -0.0038(4) 0.21098(17) 0.0455(10) Uani 1 1 d . . . . .
C23 C 0.0378(3) 0.1103(4) 0.20509(19) 0.0538(11) Uani 1 1 d . . . . .
H23 H 0.0682 0.1804 0.2202 0.065 Uiso 1 1 calc R . . . .
C24 C -0.0448(3) 0.1203(4) 0.1768(2) 0.0654(13) Uani 1 1 d . . . . .
H24 H -0.0695 0.1974 0.1728 0.078 Uiso 1 1 calc R . . . .
C25 C -0.0914(3) 0.0172(5) 0.1543(2) 0.0672(14) Uani 1 1 d . . . . .
C26 C -0.0529(3) -0.0957(4) 0.1608(2) 0.0687(15) Uani 1 1 d . . . . .
H26 H -0.0834 -0.1659 0.1462 0.082 Uiso 1 1 calc R . . . .
C27 C 0.0299(3) -0.1077(4) 0.1884(2) 0.0549(11) Uani 1 1 d . . . . .
H27 H 0.0546 -0.1847 0.1918 0.066 Uiso 1 1 calc R . . . .
C28 C -0.1811(3) 0.0295(6) 0.1208(3) 0.093(2) Uani 1 1 d . . . . .
H28A H -0.2082 -0.0478 0.1229 0.112 Uiso 1 1 calc R . . . .
H28B H -0.2043 0.0931 0.1385 0.112 Uiso 1 1 calc R . . . .
C29 C -0.1954(4) 0.0620(6) 0.0580(3) 0.112(2) Uani 1 1 d . . . . .
H29A H -0.1694 0.1391 0.0559 0.168 Uiso 1 1 calc GR . . . .
H29B H -0.2526 0.0691 0.0380 0.168 Uiso 1 1 calc GR . . . .
H29C H -0.1732 -0.0016 0.0403 0.168 Uiso 1 1 calc GR . . . .
C41 C 0.1953(2) 0.1212(3) 0.09826(16) 0.0402(10) Uani 1 1 d . . . . .
C42 C 0.1162(3) 0.0841(4) 0.08775(18) 0.0502(11) Uani 1 1 d . . . . .
H42 H 0.1041 0.0283 0.1127 0.060 Uiso 1 1 calc R . . . .
C43 C 0.0545(3) 0.1296(4) 0.0402(2) 0.0582(12) Uani 1 1 d . . . . .
H43 H 0.0011 0.1044 0.0333 0.070 Uiso 1 1 calc R . . . .
C44 C 0.0723(3) 0.2114(5) 0.0034(2) 0.0632(14) Uani 1 1 d . . . . .
H44 H 0.0311 0.2414 -0.0286 0.076 Uiso 1 1 calc R . . . .
C45 C 0.1514(3) 0.2496(4) 0.01390(19) 0.0616(13) Uani 1 1 d . . . . .
H45 H 0.1634 0.3054 -0.0111 0.074 Uiso 1 1 calc R . . . .
C46 C 0.2121(3) 0.2055(4) 0.06087(17) 0.0503(11) Uani 1 1 d . . . . .
H46 H 0.2652 0.2321 0.0679 0.060 Uiso 1 1 calc R . . . .
C47 C 0.3600(3) 0.0474(4) 0.13189(15) 0.0422(10) Uani 1 1 d . . . . .
C48 C 0.3528(3) -0.0499(4) 0.09310(19) 0.0574(12) Uani 1 1 d . . . . .
H48 H 0.3073 -0.1006 0.0836 0.069 Uiso 1 1 calc R . . . .
C49 C 0.4122(4) -0.0717(5) 0.0689(2) 0.0702(15) Uani 1 1 d . . . . .
H49 H 0.4056 -0.1356 0.0423 0.084 Uiso 1 1 calc R . . . .
C50 C 0.4806(3) -0.0013(5) 0.0830(2) 0.0696(15) Uani 1 1 d . . . . .
H50 H 0.5212 -0.0188 0.0672 0.084 Uiso 1 1 calc R . . . .
C51 C 0.4892(3) 0.0960(5) 0.1209(2) 0.0616(13) Uani 1 1 d . . . . .
H51 H 0.5356 0.1449 0.1305 0.074 Uiso 1 1 calc R . . . .
C52 C 0.4291(3) 0.1212(4) 0.14456(18) 0.0507(11) Uani 1 1 d . . . . .
H52 H 0.4349 0.1884 0.1693 0.061 Uiso 1 1 calc R . . . .
C53 C 0.3015(2) 0.2011(3) 0.20867(15) 0.0364(9) Uani 1 1 d . . . . .
C54 C 0.3771(3) 0.2177(3) 0.25067(15) 0.0418(10) Uani 1 1 d . . . . .
H54 H 0.4187 0.1621 0.2532 0.050 Uiso 1 1 calc R . . . .
C55 C 0.3912(3) 0.3169(4) 0.28909(18) 0.0564(12) Uani 1 1 d . . . . .
H55 H 0.4425 0.3287 0.3162 0.068 Uiso 1 1 calc R . . . .
C56 C 0.3300(3) 0.3965(4) 0.2870(2) 0.0666(14) Uani 1 1 d . . . . .
H56 H 0.3396 0.4624 0.3128 0.080 Uiso 1 1 calc R . . . .
C57 C 0.2539(3) 0.3804(4) 0.2469(2) 0.0676(14) Uani 1 1 d . . . . .
H57 H 0.2118 0.4338 0.2461 0.081 Uiso 1 1 calc R . . . .
C58 C 0.2404(3) 0.2830(4) 0.20739(18) 0.0507(11) Uani 1 1 d . . . . .
H58 H 0.1894 0.2731 0.1797 0.061 Uiso 1 1 calc R . . . .
C93 C 0.9676(4) 0.4983(6) 0.1189(3) 0.0862(18) Uani 1 1 d . . . . .
C91 C 1.0347(4) 0.4871(7) 0.1722(3) 0.123(3) Uani 1 1 d . . . . .
H91A H 1.0810 0.5298 0.1686 0.185 Uiso 1 1 calc GR . . . .
H91B H 1.0478 0.4015 0.1802 0.185 Uiso 1 1 calc GR . . . .
H91C H 1.0200 0.5226 0.2034 0.185 Uiso 1 1 calc GR . . . .
C92 C 0.9754(7) 0.4430(9) 0.0667(4) 0.175(4) Uani 1 1 d . . . . .
H92A H 0.9537 0.3609 0.0623 0.262 Uiso 1 1 calc GR . . . .
H92B H 1.0317 0.4400 0.0698 0.262 Uiso 1 1 calc GR . . . .
H92C H 0.9461 0.4918 0.0336 0.262 Uiso 1 1 calc GR . . . .
O90 O 0.9108(4) 0.5599(7) 0.1173(2) 0.179(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 2.021(3) . ?
Pt1 C31 2.097(4) . ?
Pt1 C32 2.073(4) . ?
Pt1 P1 2.4373(10) . ?
Pt1 I1 2.7681(3) . ?
Pt1 N1 2.203(3) . ?
C2 C1 1.394(5) . ?
C2 C3 1.390(5) . ?
P1 C41 1.836(4) . ?
P1 C47 1.815(5) . ?
P1 C53 1.827(4) . ?
N1 C21 1.297(5) . ?
N1 C22 1.435(5) . ?
C1 C6 1.438(5) . ?
C1 C21 1.428(5) . ?
C3 C4 1.393(5) . ?
C4 C5 1.425(5) . ?
C4 C13 1.465(5) . ?
C5 C6 1.414(6) . ?
C5 C10 1.429(5) . ?
C6 C7 1.406(6) . ?
C7 C8 1.351(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.372(6) . ?
C10 C11 1.472(6) . ?
C11 C12 1.402(6) . ?
C11 C20 1.383(5) . ?
C12 C13 1.433(5) . ?
C12 C17 1.430(6) . ?
C13 C14 1.372(6) . ?
C14 C15 1.392(6) . ?
C15 C16 1.361(6) . ?
C16 C17 1.396(7) . ?
C17 C18 1.410(6) . ?
C18 C19 1.343(7) . ?
C19 C20 1.394(6) . ?
C22 C23 1.383(5) . ?
C22 C27 1.382(5) . ?
C23 C24 1.383(6) . ?
C24 C25 1.384(6) . ?
C25 C26 1.379(7) . ?
C25 C28 1.514(7) . ?
C26 C27 1.384(6) . ?
C28 C29 1.512(8) . ?
C41 C42 1.379(6) . ?
C41 C46 1.389(6) . ?
C42 C43 1.389(6) . ?
C43 C44 1.368(7) . ?
C44 C45 1.382(7) . ?
C45 C46 1.366(6) . ?
C47 C48 1.395(6) . ?
C47 C52 1.395(6) . ?
C48 C49 1.371(7) . ?
C49 C50 1.362(7) . ?
C50 C51 1.378(7) . ?
C51 C52 1.380(6) . ?
C53 C54 1.391(5) . ?
C53 C58 1.378(6) . ?
C54 C55 1.394(5) . ?
C55 C56 1.360(6) . ?
C56 C57 1.378(7) . ?
C57 C58 1.396(6) . ?
C93 C91 1.442(8) . ?
C93 C92 1.453(9) . ?
C93 O90 1.185(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 C31 86.11(16) . . ?
C2 Pt1 C32 92.06(15) . . ?
C2 Pt1 P1 90.85(10) . . ?
C2 Pt1 I1 175.54(10) . . ?
C2 Pt1 N1 79.15(14) . . ?
C31 Pt1 P1 176.95(13) . . ?
C31 Pt1 I1 89.44(12) . . ?
C31 Pt1 N1 88.31(16) . . ?
C32 Pt1 C31 86.15(18) . . ?
C32 Pt1 P1 94.22(13) . . ?
C32 Pt1 I1 87.42(11) . . ?
C32 Pt1 N1 169.91(14) . . ?
P1 Pt1 I1 93.60(2) . . ?
N1 Pt1 P1 90.88(8) . . ?
N1 Pt1 I1 100.96(8) . . ?
C1 C2 Pt1 114.4(3) . . ?
C3 C2 Pt1 127.0(3) . . ?
C3 C2 C1 118.6(3) . . ?
C41 P1 Pt1 119.83(14) . . ?
C47 P1 Pt1 114.32(13) . . ?
C47 P1 C41 101.63(18) . . ?
C47 P1 C53 107.14(18) . . ?
C53 P1 Pt1 110.06(12) . . ?
C53 P1 C41 102.55(16) . . ?
C21 N1 Pt1 110.2(3) . . ?
C21 N1 C22 117.3(3) . . ?
C22 N1 Pt1 132.4(3) . . ?
C2 C1 C6 121.3(3) . . ?
C2 C1 C21 116.3(3) . . ?
C21 C1 C6 122.4(4) . . ?
C2 C3 C4 122.4(4) . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 C13 121.1(4) . . ?
C5 C4 C13 119.6(3) . . ?
C4 C5 C10 120.6(4) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C10 119.9(4) . . ?
C5 C6 C1 118.6(4) . . ?
C7 C6 C1 123.0(4) . . ?
C7 C6 C5 118.4(3) . . ?
C8 C7 C6 121.2(4) . . ?
C7 C8 C9 120.6(4) . . ?
C10 C9 C8 121.5(4) . . ?
C5 C10 C11 119.0(4) . . ?
C9 C10 C5 118.3(4) . . ?
C9 C10 C11 122.7(4) . . ?
C12 C11 C10 119.5(3) . . ?
C20 C11 C10 121.5(4) . . ?
C20 C11 C12 119.0(4) . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 C17 119.8(4) . . ?
C17 C12 C13 118.6(4) . . ?
C12 C13 C4 118.5(4) . . ?
C14 C13 C4 122.9(4) . . ?
C14 C13 C12 118.6(4) . . ?
C13 C14 C15 122.3(4) . . ?
C16 C15 C14 119.8(5) . . ?
C15 C16 C17 121.2(4) . . ?
C16 C17 C12 119.3(4) . . ?
C16 C17 C18 122.5(4) . . ?
C18 C17 C12 118.2(5) . . ?
C19 C18 C17 121.2(5) . . ?
C18 C19 C20 120.7(4) . . ?
C11 C20 C19 121.0(5) . . ?
N1 C21 C1 119.8(4) . . ?
C23 C22 N1 120.2(3) . . ?
C27 C22 N1 119.9(4) . . ?
C27 C22 C23 119.9(4) . . ?
C24 C23 C22 120.0(4) . . ?
C23 C24 C25 121.0(4) . . ?
C24 C25 C28 120.7(5) . . ?
C26 C25 C24 118.0(4) . . ?
C26 C25 C28 121.2(5) . . ?
C25 C26 C27 122.0(4) . . ?
C22 C27 C26 119.1(4) . . ?
C29 C28 C25 111.3(5) . . ?
C42 C41 P1 121.4(3) . . ?
C42 C41 C46 119.0(4) . . ?
C46 C41 P1 119.6(3) . . ?
C41 C42 C43 120.4(4) . . ?
C44 C43 C42 119.8(5) . . ?
C43 C44 C45 120.1(4) . . ?
C46 C45 C44 120.2(5) . . ?
C45 C46 C41 120.6(4) . . ?
C48 C47 P1 116.6(3) . . ?
C48 C47 C52 117.4(4) . . ?
C52 C47 P1 126.0(3) . . ?
C49 C48 C47 120.8(5) . . ?
C50 C49 C48 121.2(5) . . ?
C49 C50 C51 119.4(5) . . ?
C50 C51 C52 120.1(5) . . ?
C51 C52 C47 121.0(4) . . ?
C54 C53 P1 122.0(3) . . ?
C58 C53 P1 119.4(3) . . ?
C58 C53 C54 118.2(3) . . ?
C53 C54 C55 120.7(4) . . ?
C56 C55 C54 120.1(4) . . ?
C55 C56 C57 120.5(4) . . ?
C56 C57 C58 119.4(4) . . ?
C53 C58 C57 121.1(4) . . ?
C91 C93 C92 118.4(7) . . ?
O90 C93 C91 119.9(7) . . ?
O90 C93 C92 121.4(7) . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 2 0.0420 -0.9985 0.0012 1.9990 0.0540 0.0306 0.0067
-1 0 0 0.0615 -0.9997 0.0017 0.0004 -0.0056 0.0426 -0.0027
1 0 -2 0.0290 0.9985 -0.0012 -1.9990 -0.0540 -0.0306 -0.0067
1 0 0 0.0615 0.9997 -0.0017 -0.0004 0.0056 -0.0426 0.0027
0 1 0 0.0924 0.0028 0.9994 -0.0002 0.0095 -0.0027 -0.0647
0 -1 0 0.1134 -0.0028 -0.9994 0.0002 -0.0095 0.0027 0.0647

_olex2_submission_special_instructions 'No special instructions were received'


