# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_ptskm58otf
_audit_block_doi                 10.5517/cc13pnzf
_database_code_depnum_ccdc_archive 'CCDC 1033725'
_audit_update_record             
;
2014-11-12 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_audit_creation_date             2014-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H14 Cl2 N3 Pt, C F3 O3 S'
_chemical_formula_sum            'C22 H14 Cl2 F3 N3 O3 Pt S'
_chemical_formula_weight         723.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 N6 O3 C30 H25'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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 21/c'
_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                   7.3698(3)
_cell_length_b                   21.6379(12)
_cell_length_c                   14.5584(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.509(4)
_cell_angle_gamma                90
_cell_volume                     2266.47(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1470
_cell_measurement_theta_min      3.9980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12767
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.444
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00   39.00   1.0000    3.8200
omega____ theta____ kappa____ phi______ frames
    -       10.3715  -57.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   87.00   1.0000    3.8200
omega____ theta____ kappa____ phi______ frames
    -       10.3715   77.0000  150.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega -100.00  -61.00   1.0000    3.8200
omega____ theta____ kappa____ phi______ frames
    -      -11.3090 -179.0000  -60.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0664524000
_diffrn_orient_matrix_UB_12      -0.0053048000
_diffrn_orient_matrix_UB_13      -0.0423774000
_diffrn_orient_matrix_UB_21      0.0724356000
_diffrn_orient_matrix_UB_22      -0.0015537000
_diffrn_orient_matrix_UB_23      -0.0250409000
_diffrn_orient_matrix_UB_31      0.0074515000
_diffrn_orient_matrix_UB_32      -0.0323159000
_diffrn_orient_matrix_UB_33      0.0081577000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3381
_reflns_number_total             4006
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    ?
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.9731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.09484(2) 0.45565(2) 0.10258(2) 0.03024(8) Uani 1 1 d . . . . .
Cl1 Cl 0.31325(16) 0.42471(7) 0.02078(9) 0.0458(3) Uani 1 1 d . . . . .
Cl2 Cl -0.8777(2) 0.58791(7) 0.51295(12) 0.0659(4) Uani 1 1 d . . . . .
N1 N 0.1766(5) 0.54406(17) 0.1282(3) 0.0298(9) Uani 1 1 d . . . . .
N2 N -0.0872(5) 0.48153(17) 0.1720(3) 0.0278(8) Uani 1 1 d . . . . .
N3 N -0.0458(5) 0.37509(18) 0.1008(3) 0.0341(9) Uani 1 1 d . . . . .
C1 C 0.0690(6) 0.5765(2) 0.1787(3) 0.0309(10) Uani 1 1 d . . . . .
C2 C 0.1047(7) 0.6376(2) 0.2010(4) 0.0409(12) Uani 1 1 d . . . . .
H2 H 0.0304 0.6594 0.2339 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2527(7) 0.6663(2) 0.1742(4) 0.0462(14) Uani 1 1 d . . . . .
H3 H 0.2794 0.7076 0.1892 0.055 Uiso 1 1 calc R . . . .
C4 C 0.3602(6) 0.6332(3) 0.1249(4) 0.0430(13) Uani 1 1 d . . . . .
H4 H 0.4606 0.6520 0.1069 0.052 Uiso 1 1 calc R . . . .
C5 C 0.3185(6) 0.5730(2) 0.1030(3) 0.0361(11) Uani 1 1 d . . . . .
H5 H 0.3913 0.5512 0.0692 0.043 Uiso 1 1 calc R . . . .
C6 C -0.0825(6) 0.5397(2) 0.2039(3) 0.0291(10) Uani 1 1 d . . . . .
C7 C -0.2082(6) 0.5583(2) 0.2560(3) 0.0308(11) Uani 1 1 d . . . . .
H7 H -0.2071 0.5988 0.2775 0.037 Uiso 1 1 calc R . . . .
C8 C -0.3386(6) 0.5155(2) 0.2766(3) 0.0299(10) Uani 1 1 d . . . . .
C9 C -0.3399(6) 0.4562(2) 0.2399(3) 0.0329(11) Uani 1 1 d . . . . .
H9 H -0.4259 0.4274 0.2515 0.040 Uiso 1 1 calc R . . . .
C10 C -0.2152(6) 0.4398(2) 0.1864(3) 0.0297(10) Uani 1 1 d . . . . .
C11 C -0.1936(6) 0.3797(2) 0.1428(3) 0.0345(11) Uani 1 1 d . . . . .
C12 C -0.3124(7) 0.3304(2) 0.1426(4) 0.0449(13) Uani 1 1 d . . . . .
H12 H -0.4144 0.3340 0.1703 0.054 Uiso 1 1 calc R . . . .
C13 C -0.2781(8) 0.2760(3) 0.1013(4) 0.0561(16) Uani 1 1 d . . . . .
H13 H -0.3582 0.2426 0.0994 0.067 Uiso 1 1 calc R . . . .
C14 C -0.1247(8) 0.2712(3) 0.0625(4) 0.0557(16) Uani 1 1 d . . . . .
H14 H -0.0980 0.2340 0.0361 0.067 Uiso 1 1 calc R . . . .
C15 C -0.0111(7) 0.3214(2) 0.0631(4) 0.0461(13) Uani 1 1 d . . . . .
H15 H 0.0925 0.3180 0.0366 0.055 Uiso 1 1 calc R . . . .
C16 C -0.4703(6) 0.5335(2) 0.3364(3) 0.0293(10) Uani 1 1 d . . . . .
C17 C -0.4503(7) 0.5888(2) 0.3872(4) 0.0435(13) Uani 1 1 d . . . . .
H17 H -0.3524 0.6153 0.3840 0.052 Uiso 1 1 calc R . . . .
C18 C -0.5737(7) 0.6046(3) 0.4420(4) 0.0486(14) Uani 1 1 d . . . . .
H18 H -0.5589 0.6414 0.4757 0.058 Uiso 1 1 calc R . . . .
C19 C -0.7180(7) 0.5660(2) 0.4468(4) 0.0399(12) Uani 1 1 d . . . . .
C20 C -0.7403(7) 0.5110(2) 0.3994(4) 0.0393(12) Uani 1 1 d . . . . .
H20 H -0.8380 0.4848 0.4037 0.047 Uiso 1 1 calc R . . . .
C21 C -0.6158(6) 0.4951(2) 0.3451(4) 0.0388(12) Uani 1 1 d . . . . .
H21 H -0.6300 0.4575 0.3135 0.047 Uiso 1 1 calc R . . . .
S1 S 0.3461(2) 0.28419(7) 0.30591(11) 0.0545(4) Uani 1 1 d . . . . .
F1 F 0.1932(7) 0.3546(3) 0.4085(6) 0.174(3) Uani 1 1 d . . . . .
F2 F 0.0040(5) 0.2948(3) 0.3232(4) 0.1204(18) Uani 1 1 d . . . . .
F3 F 0.1876(10) 0.2642(5) 0.4418(5) 0.215(4) Uani 1 1 d . . . . .
O1 O 0.3270(7) 0.3364(3) 0.2449(5) 0.118(2) Uani 1 1 d . . . . .
O2 O 0.5159(6) 0.2839(2) 0.3727(4) 0.0803(14) Uani 1 1 d . . . . .
O3 O 0.2892(7) 0.2274(3) 0.2613(4) 0.113(2) Uani 1 1 d . . . . .
C22 C 0.1749(10) 0.2999(4) 0.3714(6) 0.077(2) 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 Cl1 2.2994(11) . ?
Pt1 N1 2.016(4) . ?
Pt1 N2 1.930(3) . ?
Pt1 N3 2.025(4) . ?
Cl2 C19 1.740(5) . ?
N1 C1 1.384(6) . ?
N1 C5 1.337(6) . ?
N2 C6 1.339(6) . ?
N2 C10 1.355(6) . ?
N3 C11 1.363(6) . ?
N3 C15 1.332(6) . ?
C1 C2 1.372(7) . ?
C1 C6 1.481(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.413(6) . ?
C8 C9 1.389(6) . ?
C8 C16 1.489(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(6) . ?
C10 C11 1.470(6) . ?
C11 C12 1.380(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(7) . ?
C16 C21 1.384(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(7) . ?
C19 C20 1.366(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9300 . ?
S1 O1 1.426(5) . ?
S1 O2 1.409(5) . ?
S1 O3 1.410(5) . ?
S1 C22 1.771(7) . ?
F1 C22 1.296(8) . ?
F2 C22 1.307(8) . ?
F3 C22 1.271(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 Cl1 99.06(10) . . ?
N1 Pt1 N3 161.92(14) . . ?
N2 Pt1 Cl1 179.61(12) . . ?
N2 Pt1 N1 80.88(15) . . ?
N2 Pt1 N3 81.05(15) . . ?
N3 Pt1 Cl1 99.01(11) . . ?
C1 N1 Pt1 113.4(3) . . ?
C5 N1 Pt1 127.9(3) . . ?
C5 N1 C1 118.7(4) . . ?
C6 N2 Pt1 119.1(3) . . ?
C6 N2 C10 122.7(4) . . ?
C10 N2 Pt1 118.3(3) . . ?
C11 N3 Pt1 112.8(3) . . ?
C15 N3 Pt1 127.7(3) . . ?
C15 N3 C11 119.5(4) . . ?
N1 C1 C6 114.1(4) . . ?
C2 C1 N1 120.8(4) . . ?
C2 C1 C6 125.2(4) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C1 112.6(4) . . ?
N2 C6 C7 119.7(4) . . ?
C7 C6 C1 127.7(4) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C16 120.8(4) . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C16 121.1(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 119.2(4) . . ?
N2 C10 C11 112.3(4) . . ?
C9 C10 C11 128.5(4) . . ?
N3 C11 C10 115.5(4) . . ?
N3 C11 C12 120.7(4) . . ?
C12 C11 C10 123.8(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 121.5(5) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C8 121.7(4) . . ?
C21 C16 C8 120.8(4) . . ?
C21 C16 C17 117.4(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 Cl2 119.2(4) . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 Cl2 119.7(4) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
O1 S1 C22 101.4(4) . . ?
O2 S1 O1 112.8(3) . . ?
O2 S1 O3 116.4(3) . . ?
O2 S1 C22 105.0(3) . . ?
O3 S1 O1 115.1(4) . . ?
O3 S1 C22 103.9(4) . . ?
F1 C22 S1 112.2(5) . . ?
F1 C22 F2 107.6(7) . . ?
F2 C22 S1 114.2(6) . . ?
F3 C22 S1 112.4(6) . . ?
F3 C22 F1 103.7(9) . . ?
F3 C22 F2 106.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ptskm59_otf1
_audit_block_doi                 10.5517/cc13pp0h
_database_code_depnum_ccdc_archive 'CCDC 1033726'
_audit_update_record             
;
2014-11-12 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_audit_creation_date             2014-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H14 Br Cl N3 Pt, C F3 O3 S'
_chemical_formula_sum            'C22 H14 Br Cl F3 N3 O3 Pt S'
_chemical_formula_weight         767.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 N3 S1 Br1 Cl1 O3 F3 C30 H30'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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 21/c'
_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                   7.4264(4)
_cell_length_b                   21.7744(14)
_cell_length_c                   14.5258(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.970(5)
_cell_angle_gamma                90
_cell_volume                     2289.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.3540
_cell_measurement_theta_min      4.4200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11339
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.546
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00  -32.00   1.0000    5.9950
omega____ theta____ kappa____ phi______ frames
    -       10.3715  179.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -64.00    7.00   1.0000    5.9950
omega____ theta____ kappa____ phi______ frames
    -       10.3715  -38.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega   59.00   85.00   1.0000    5.9950
omega____ theta____ kappa____ phi______ frames
    -       10.3715 -179.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -86.00    0.00   1.0000    5.9950
omega____ theta____ kappa____ phi______ frames
    -      -11.3090  -38.0000   90.0000 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0013253000
_diffrn_orient_matrix_UB_12      0.0257075000
_diffrn_orient_matrix_UB_13      0.0298016000
_diffrn_orient_matrix_UB_21      0.0005141000
_diffrn_orient_matrix_UB_22      -0.0199853000
_diffrn_orient_matrix_UB_23      0.0386741000
_diffrn_orient_matrix_UB_31      0.0979478000
_diffrn_orient_matrix_UB_32      0.0004488000
_diffrn_orient_matrix_UB_33      0.0114513000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3186
_reflns_number_total             4039
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    ?
_refine_diff_density_max         2.938
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.039
_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)+(0.0875P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.40102(4) 0.54395(2) 0.89738(2) 0.03397(18) Uani 1 1 d . . . . .
Br1 Br 1.38638(15) 0.40960(6) 0.48740(8) 0.0627(4) Uani 1 1 d . . . . .
Cl1 Cl 0.1831(3) 0.57449(14) 0.97806(16) 0.0497(6) Uani 1 1 d . . . . .
N1 N 0.3229(10) 0.4557(3) 0.8720(5) 0.0332(18) Uani 1 1 d . . . . .
N2 N 0.5840(9) 0.5188(4) 0.8293(4) 0.0329(17) Uani 1 1 d . . . . .
N3 N 0.5400(9) 0.6238(4) 0.8991(5) 0.0393(19) Uani 1 1 d . . . . .
C1 C 0.4299(11) 0.4233(5) 0.8231(6) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.3952(12) 0.3627(5) 0.8001(7) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.4687 0.3413 0.7669 0.053 Uiso 1 1 calc R . . . .
C3 C 0.2487(13) 0.3338(5) 0.8271(7) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.2220 0.2927 0.8125 0.060 Uiso 1 1 calc R . . . .
C4 C 0.1432(12) 0.3676(5) 0.8764(7) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.0441 0.3491 0.8949 0.056 Uiso 1 1 calc R . . . .
C5 C 0.1830(11) 0.4269(5) 0.8977(6) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.1109 0.4486 0.9313 0.045 Uiso 1 1 calc R . . . .
C6 C 0.5783(13) 0.4611(5) 0.7966(6) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.7036(11) 0.4412(4) 0.7454(6) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.7049 0.4005 0.7261 0.040 Uiso 1 1 calc R . . . .
C8 C 0.8293(11) 0.4844(5) 0.7236(6) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.8334(12) 0.5438(4) 0.7617(6) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.9200 0.5722 0.7512 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7066(12) 0.5598(5) 0.8154(6) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.6838(12) 0.6201(5) 0.8575(6) 0.039(2) Uani 1 1 d . . . . .
C12 C 0.8054(14) 0.6691(5) 0.8580(7) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.9087 0.6651 0.8323 0.063 Uiso 1 1 calc R . . . .
C13 C 0.7666(15) 0.7239(5) 0.8981(8) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.8423 0.7579 0.8983 0.069 Uiso 1 1 calc R . . . .
C14 C 0.6161(15) 0.7274(5) 0.9373(8) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.5896 0.7640 0.9644 0.071 Uiso 1 1 calc R . . . .
C15 C 0.5035(14) 0.6773(5) 0.9371(6) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.4008 0.6805 0.9635 0.056 Uiso 1 1 calc R . . . .
C16 C 0.9639(12) 0.4667(4) 0.6657(6) 0.0294(19) Uani 1 1 d . . . . .
C17 C 0.9457(13) 0.4115(5) 0.6170(7) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.8491 0.3852 0.6210 0.054 Uiso 1 1 calc R . . . .
C18 C 1.0697(13) 0.3947(5) 0.5623(7) 0.049(2) Uani 1 1 d . . . . .
H18 H 1.0572 0.3574 0.5302 0.058 Uiso 1 1 calc R . . . .
C19 C 1.2099(12) 0.4341(6) 0.5566(6) 0.043(3) Uani 1 1 d . . . . .
C20 C 1.2294(13) 0.4888(5) 0.6034(7) 0.044(2) Uani 1 1 d . . . . .
H20 H 1.3261 0.5149 0.5988 0.053 Uiso 1 1 calc R . . . .
C21 C 1.1082(12) 0.5056(5) 0.6570(7) 0.046(2) Uani 1 1 d . . . . .
H21 H 1.1222 0.5433 0.6880 0.055 Uiso 1 1 calc R . . . .
S1 S 0.1450(4) 0.71638(16) 0.6944(2) 0.0612(8) Uani 1 1 d . . . . .
F1 F 0.4871(10) 0.7065(6) 0.6811(7) 0.133(4) Uani 1 1 d . . . . .
F2 F 0.2966(15) 0.6466(7) 0.5946(11) 0.180(7) Uani 1 1 d . . . . .
F3 F 0.3063(17) 0.7350(11) 0.5602(9) 0.239(11) Uani 1 1 d . . . . .
O1 O -0.0225(11) 0.7170(5) 0.6247(7) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.2037(15) 0.7727(6) 0.7394(9) 0.128(5) Uani 1 1 d . . . . .
O3 O 0.1622(16) 0.6657(6) 0.7568(9) 0.134(5) Uani 1 1 d . . . . .
C22 C 0.319(2) 0.7021(8) 0.6313(10) 0.084(4) 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 Cl1 2.299(2) . ?
Pt1 N1 2.017(8) . ?
Pt1 N2 1.931(6) . ?
Pt1 N3 2.019(8) . ?
Br1 C19 1.899(8) . ?
N1 C1 1.374(12) . ?
N1 C5 1.336(11) . ?
N2 C6 1.340(13) . ?
N2 C10 1.323(12) . ?
N3 C11 1.342(11) . ?
N3 C15 1.343(12) . ?
C1 C2 1.372(15) . ?
C1 C6 1.493(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(13) . ?
C8 C9 1.404(13) . ?
C8 C16 1.493(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(12) . ?
C10 C11 1.474(14) . ?
C11 C12 1.397(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(13) . ?
C16 C21 1.394(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(14) . ?
C19 C20 1.364(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(13) . ?
C21 H21 0.9300 . ?
S1 O1 1.417(9) . ?
S1 O2 1.411(11) . ?
S1 O3 1.416(11) . ?
S1 C22 1.772(13) . ?
F1 C22 1.298(16) . ?
F2 C22 1.317(19) . ?
F3 C22 1.242(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 Cl1 99.3(2) . . ?
N1 Pt1 N3 161.4(3) . . ?
N2 Pt1 Cl1 179.7(3) . . ?
N2 Pt1 N1 80.9(3) . . ?
N2 Pt1 N3 80.5(3) . . ?
N3 Pt1 Cl1 99.3(2) . . ?
C1 N1 Pt1 114.1(6) . . ?
C5 N1 Pt1 127.3(7) . . ?
C5 N1 C1 118.6(8) . . ?
C6 N2 Pt1 118.6(6) . . ?
C10 N2 Pt1 118.3(7) . . ?
C10 N2 C6 123.1(7) . . ?
C11 N3 Pt1 113.5(7) . . ?
C11 N3 C15 119.5(9) . . ?
C15 N3 Pt1 127.0(6) . . ?
N1 C1 C6 113.4(9) . . ?
C2 C1 N1 121.4(8) . . ?
C2 C1 C6 125.2(8) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(9) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.3(10) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.1(9) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 C1 113.0(8) . . ?
N2 C6 C7 120.8(9) . . ?
C7 C6 C1 126.1(9) . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(9) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C16 121.0(9) . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 C16 120.1(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 119.4(9) . . ?
N2 C10 C11 113.0(8) . . ?
C9 C10 C11 127.6(9) . . ?
N3 C11 C10 114.7(8) . . ?
N3 C11 C12 122.0(9) . . ?
C12 C11 C10 123.3(8) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.7(9) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(10) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(10) . . ?
C15 C14 H14 119.7 . . ?
N3 C15 C14 120.7(9) . . ?
N3 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C8 120.6(8) . . ?
C17 C16 C21 118.0(8) . . ?
C21 C16 C8 121.3(8) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.7(10) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 Br1 118.8(9) . . ?
C20 C19 Br1 120.1(7) . . ?
C20 C19 C18 121.1(8) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(9) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(10) . . ?
C20 C21 H21 119.7 . . ?
O1 S1 C22 104.9(7) . . ?
O2 S1 O1 116.9(6) . . ?
O2 S1 O3 114.0(9) . . ?
O2 S1 C22 101.9(8) . . ?
O3 S1 O1 113.8(7) . . ?
O3 S1 C22 102.9(8) . . ?
F1 C22 S1 114.8(10) . . ?
F1 C22 F2 108.2(15) . . ?
F2 C22 S1 109.2(10) . . ?
F3 C22 S1 113.7(14) . . ?
F3 C22 F1 107.8(13) . . ?
F3 C22 F2 102.3(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ptskm75otf
_audit_block_doi                 10.5517/cc13w7jr
_database_code_depnum_ccdc_archive 'CCDC 1039074'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H15 Cl N3 Pt S, C F3 O3 S'
_chemical_formula_sum            'C24 H15 Cl F3 N3 O3 Pt S2'
_chemical_formula_weight         745.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 N3 Cl1 S2 O3 C30 H30'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2788(13)
_cell_length_b                   7.0245(7)
_cell_length_c                   21.716(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.966(7)
_cell_angle_gamma                90
_cell_volume                     2452.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9380
_cell_measurement_theta_min      3.7690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14019
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.361
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   51.00   1.0000   38.2800
omega____ theta____ kappa____ phi______ frames
    -       10.2152  -99.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   77.00   1.0000   38.2800
omega____ theta____ kappa____ phi______ frames
    -       10.2152   38.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -26.00   90.00   1.0000   38.2800
omega____ theta____ kappa____ phi______ frames
    -       10.2152   19.0000   90.0000 116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0086131000
_diffrn_orient_matrix_UB_12      0.0711901000
_diffrn_orient_matrix_UB_13      -0.0212454000
_diffrn_orient_matrix_UB_21      0.0300516000
_diffrn_orient_matrix_UB_22      0.0406059000
_diffrn_orient_matrix_UB_23      0.0235240000
_diffrn_orient_matrix_UB_31      0.0311674000
_diffrn_orient_matrix_UB_32      -0.0588796000
_diffrn_orient_matrix_UB_33      -0.0094308000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3611
_reflns_number_total             4335
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    ?
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.8635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.19774(2) 0.20627(3) 0.06958(2) 0.04180(8) Uani 1 1 d . . . . .
Cl1 Cl 0.06130(9) 0.1772(3) 0.08337(8) 0.0765(5) Uani 1 1 d . . . . .
S1 S 0.64059(8) 0.3429(2) 0.09335(6) 0.0581(4) Uani 1 1 d . . . . .
N1 N 0.2471(2) 0.2763(5) 0.15757(18) 0.0423(9) Uani 1 1 d . . . . .
N2 N 0.3129(2) 0.2273(5) 0.05876(17) 0.0366(8) Uani 1 1 d . . . . .
N3 N 0.1849(2) 0.1496(6) -0.02251(18) 0.0433(9) Uani 1 1 d . . . . .
C1 C 0.3323(3) 0.2937(7) 0.1663(2) 0.0418(11) Uani 1 1 d . . . . .
C2 C 0.3765(3) 0.3357(7) 0.2238(2) 0.0509(13) Uani 1 1 d . . . . .
H2 H 0.4340 0.3472 0.2291 0.061 Uiso 1 1 calc R . . . .
C3 C 0.3343(3) 0.3608(8) 0.2735(2) 0.0567(13) Uani 1 1 d . . . . .
H3 H 0.3633 0.3875 0.3129 0.068 Uiso 1 1 calc R . . . .
C4 C 0.2490(3) 0.3462(8) 0.2646(3) 0.0562(14) Uani 1 1 d . . . . .
H4 H 0.2201 0.3638 0.2979 0.067 Uiso 1 1 calc R . . . .
C5 C 0.2070(3) 0.3057(7) 0.2066(2) 0.0492(12) Uani 1 1 d . . . . .
H5 H 0.1493 0.2983 0.2008 0.059 Uiso 1 1 calc R . . . .
C6 C 0.3701(3) 0.2694(6) 0.1087(2) 0.0388(11) Uani 1 1 d . . . . .
C7 C 0.4521(3) 0.2891(7) 0.1021(2) 0.0422(11) Uani 1 1 d . . . . .
H7 H 0.4918 0.3191 0.1363 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4753(3) 0.2633(6) 0.0427(2) 0.0383(10) Uani 1 1 d . . . . .
C9 C 0.4132(3) 0.2222(6) -0.0078(2) 0.0387(10) Uani 1 1 d . . . . .
H9 H 0.4270 0.2077 -0.0475 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3317(3) 0.2033(6) 0.0013(2) 0.0389(10) Uani 1 1 d . . . . .
C11 C 0.2588(3) 0.1597(7) -0.0457(2) 0.0416(11) Uani 1 1 d . . . . .
C12 C 0.2609(3) 0.1348(8) -0.1083(2) 0.0510(12) Uani 1 1 d . . . . .
H12 H 0.3109 0.1461 -0.1236 0.061 Uiso 1 1 calc R . . . .
C13 C 0.1885(3) 0.0930(8) -0.1483(3) 0.0620(14) Uani 1 1 d . . . . .
H13 H 0.1891 0.0728 -0.1905 0.074 Uiso 1 1 calc R . . . .
C14 C 0.1151(3) 0.0818(9) -0.1240(3) 0.0662(16) Uani 1 1 d . . . . .
H14 H 0.0656 0.0551 -0.1501 0.079 Uiso 1 1 calc R . . . .
C15 C 0.1151(3) 0.1098(8) -0.0622(2) 0.0550(13) Uani 1 1 d . . . . .
H15 H 0.0651 0.1012 -0.0467 0.066 Uiso 1 1 calc R . . . .
C16 C 0.5609(3) 0.2837(6) 0.0325(2) 0.0398(10) Uani 1 1 d . . . . .
C17 C 0.5899(3) 0.2597(6) -0.0268(2) 0.0380(11) Uani 1 1 d . . . . .
H17 H 0.5573 0.2289 -0.0646 0.046 Uiso 1 1 calc R . . . .
C18 C 0.6782(3) 0.2922(7) -0.0168(2) 0.0432(11) Uani 1 1 d . . . . .
C19 C 0.7290(4) 0.2825(7) -0.0638(3) 0.0581(14) Uani 1 1 d . . . . .
H19 H 0.7064 0.2542 -0.1047 0.070 Uiso 1 1 calc R . . . .
C20 C 0.8112(4) 0.3155(8) -0.0475(4) 0.0686(17) Uani 1 1 d . . . . .
H20 H 0.8451 0.3088 -0.0781 0.082 Uiso 1 1 calc R . . . .
C21 C 0.8464(3) 0.3581(9) 0.0119(4) 0.0697(17) Uani 1 1 d . . . . .
H21 H 0.9033 0.3798 0.0208 0.084 Uiso 1 1 calc R . . . .
C22 C 0.7983(3) 0.3696(9) 0.0594(3) 0.0661(15) Uani 1 1 d . . . . .
H22 H 0.8220 0.3982 0.1001 0.079 Uiso 1 1 calc R . . . .
C23 C 0.7134(3) 0.3363(7) 0.0434(2) 0.0449(12) Uani 1 1 d . . . . .
S2 S 0.51732(9) 0.7849(2) 0.20287(7) 0.0610(4) Uani 1 1 d . . . . .
F1 F 0.6545(2) 0.8999(8) 0.2693(2) 0.1262(17) Uani 1 1 d . . . . .
F2 F 0.5700(4) 1.1176(8) 0.2387(3) 0.166(3) Uani 1 1 d . . . . .
F3 F 0.5495(3) 0.9387(12) 0.3113(2) 0.174(3) Uani 1 1 d . . . . .
O1 O 0.5523(3) 0.8207(10) 0.1485(2) 0.123(2) Uani 1 1 d . . . . .
O2 O 0.4348(3) 0.8447(9) 0.1982(2) 0.1105(19) Uani 1 1 d . . . . .
O3 O 0.5375(4) 0.6020(9) 0.2285(3) 0.147(2) Uani 1 1 d . . . . .
C24 C 0.5747(4) 0.9442(12) 0.2582(3) 0.0804(19) 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 Cl1 2.2961(14) . ?
Pt1 N1 2.015(4) . ?
Pt1 N2 1.931(3) . ?
Pt1 N3 2.018(4) . ?
S1 C16 1.751(5) . ?
S1 C23 1.728(5) . ?
N1 C1 1.375(6) . ?
N1 C5 1.349(6) . ?
N2 C6 1.348(6) . ?
N2 C10 1.340(6) . ?
N3 C11 1.376(6) . ?
N3 C15 1.344(6) . ?
C1 C2 1.373(7) . ?
C1 C6 1.488(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(6) . ?
C8 C9 1.401(7) . ?
C8 C16 1.451(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C10 C11 1.473(7) . ?
C11 C12 1.376(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.450(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.439(6) . ?
C18 C19 1.411(7) . ?
C18 C23 1.377(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.350(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(7) . ?
S2 O1 1.411(5) . ?
S2 O2 1.396(5) . ?
S2 O3 1.419(6) . ?
S2 C24 1.794(7) . ?
F1 C24 1.321(7) . ?
F2 C24 1.288(8) . ?
F3 C24 1.283(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
N1 Pt1 Cl1 98.57(11) . . ?
N1 Pt1 N3 162.25(15) . . ?
N2 Pt1 Cl1 179.12(12) . . ?
N2 Pt1 N1 81.11(15) . . ?
N2 Pt1 N3 81.19(15) . . ?
N3 Pt1 Cl1 99.14(11) . . ?
C23 S1 C16 91.2(2) . . ?
C1 N1 Pt1 113.4(3) . . ?
C5 N1 Pt1 128.0(4) . . ?
C5 N1 C1 118.7(4) . . ?
C6 N2 Pt1 118.8(3) . . ?
C10 N2 Pt1 118.1(3) . . ?
C10 N2 C6 123.1(4) . . ?
C11 N3 Pt1 113.0(3) . . ?
C15 N3 Pt1 128.5(3) . . ?
C15 N3 C11 118.5(4) . . ?
N1 C1 C6 114.6(4) . . ?
C2 C1 N1 121.2(4) . . ?
C2 C1 C6 124.2(4) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N2 C6 C1 112.1(4) . . ?
N2 C6 C7 120.1(4) . . ?
C7 C6 C1 127.9(4) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C16 121.8(4) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C16 119.6(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 119.1(4) . . ?
N2 C10 C11 113.3(4) . . ?
C9 C10 C11 127.6(4) . . ?
N3 C11 C10 114.4(4) . . ?
N3 C11 C12 120.9(4) . . ?
C12 C11 C10 124.7(4) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C14 122.2(5) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C8 C16 S1 121.7(3) . . ?
C17 C16 S1 113.1(3) . . ?
C17 C16 C8 125.3(4) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.6(4) . . ?
C18 C17 H17 126.2 . . ?
C19 C18 C17 124.5(5) . . ?
C23 C18 C17 116.0(4) . . ?
C23 C18 C19 119.6(5) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.1(6) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(5) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 121.4 . . ?
C21 C22 C23 117.1(6) . . ?
C23 C22 H22 121.4 . . ?
C18 C23 S1 112.2(4) . . ?
C18 C23 C22 121.7(5) . . ?
C22 C23 S1 126.2(4) . . ?
O1 S2 O3 113.0(4) . . ?
O1 S2 C24 102.4(3) . . ?
O2 S2 O1 113.2(3) . . ?
O2 S2 O3 117.5(4) . . ?
O2 S2 C24 104.8(3) . . ?
O3 S2 C24 103.7(4) . . ?
F1 C24 S2 111.7(5) . . ?
F2 C24 S2 111.8(5) . . ?
F2 C24 F1 106.7(7) . . ?
F3 C24 S2 112.2(6) . . ?
F3 C24 F1 105.9(6) . . ?
F3 C24 F2 108.3(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O3 0.93 2.46 3.209(8) 137.7 .
C4 H4 O2 0.93 2.54 3.219(7) 130.1 2_545
C7 H7 S1 0.93 2.73 3.127(5) 106.5 .
C9 H9 O1 0.93 2.28 3.205(6) 174.5 3_665
C12 H12 O1 0.93 2.38 3.307(7) 172.2 3_665
C17 H17 O1 0.93 2.37 3.278(7) 166.0 3_665

_olex2_submission_special_instructions 'No special instructions were received'
