# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1412694'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;

_audit_creation_date             2015-01-12T11:46:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H14 F10 N2 Pt1 S2'
_chemical_formula_sum            'C30 H14 F10 N2 Pt S2'
_chemical_formula_weight         851.64
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6350(2)
_cell_length_b                   18.4730(3)
_cell_length_c                   23.9410(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5587.98(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120.0(10)
_cell_measurement_reflns_used    7325
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.357

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.0200604
_diffrn_orient_matrix_ub_12      -0.0273999
_diffrn_orient_matrix_ub_13      0.0344331
_diffrn_orient_matrix_ub_21      0.0765005
_diffrn_orient_matrix_ub_22      -0.0089536
_diffrn_orient_matrix_ub_23      0.0081728
_diffrn_orient_matrix_ub_31      0.0029529
_diffrn_orient_matrix_ub_32      0.0458196
_diffrn_orient_matrix_ub_33      0.0221879
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_number            5299
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5299
_reflns_number_gt                4582
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0162P)²+31.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5299
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.105

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.061531(12) 0.184875(8) 0.148638(6) 0.01551(5) Uani 1 1 d . . .
N1 N 0.0477(3) 0.24782(18) 0.07545(13) 0.0182(7) Uani 1 1 d . A .
N2 N 0.0285(3) 0.27833(17) 0.19632(13) 0.0165(7) Uani 1 1 d . B .
C1 C -0.0251(3) 0.2262(2) 0.03773(17) 0.0241(9) Uani 1 1 d . . .
H1 H -0.0555 0.1807 0.042 0.029 Uiso 1 1 calc R . .
C2 C -0.0562(4) 0.2681(3) -0.00659(17) 0.0287(10) Uani 1 1 d . . .
H2 H -0.1072 0.2515 -0.0315 0.034 Uiso 1 1 calc R . .
C3 C -0.0105(4) 0.3354(3) -0.01352(18) 0.0323(11) Uani 1 1 d . . .
H3 H -0.0319 0.3657 -0.0424 0.039 Uiso 1 1 calc R . .
C4 C 0.0674(4) 0.3566(2) 0.02319(18) 0.0296(10) Uani 1 1 d . A .
H4 H 0.1007 0.4011 0.0184 0.035 Uiso 1 1 calc R . .
C5 C 0.0968(3) 0.3120(2) 0.06744(16) 0.0204(8) Uani 1 1 d . . .
C6 C 0.1823(4) 0.3340(3) 0.10579(19) 0.0333(3) Uani 0.3 1 d P A 1
S1 S 0.2737(2) 0.27648(15) 0.13051(10) 0.0333(3) Uani 0.3 1 d P A 1
C7 C 0.18734(13) 0.42375(9) 0.12600(6) 0.0333(3) Uani 0.3 1 d P A 1
H7 H 0.146 0.4645 0.1192 0.04 Uiso 0.3 1 calc PR A 1
C8 C 0.3343(4) 0.3381(3) 0.16238(19) 0.0333(3) Uani 0.3 1 d P A 1
H8 H 0.3965 0.327 0.1813 0.04 Uiso 0.3 1 calc PR A 1
C9 C 0.2980(4) 0.4070(3) 0.16297(19) 0.0333(3) Uani 0.3 1 d P A 1
H9 H 0.3325 0.4433 0.1828 0.04 Uiso 0.3 1 calc PR A 1
C6B C 0.1823(4) 0.3340(3) 0.10579(19) 0.0333(3) Uani 0.7 1 d P A 2
C7B C 0.2737(2) 0.27648(15) 0.13051(10) 0.0333(3) Uani 0.7 1 d P A 2
H7B H 0.2844 0.2269 0.1268 0.04 Uiso 0.7 1 calc PR A 2
S1B S 0.18734(13) 0.42375(9) 0.12600(6) 0.0333(3) Uani 0.7 1 d P A 2
C9B C 0.3343(4) 0.3381(3) 0.16238(19) 0.0333(3) Uani 0.7 1 d P A 2
H9B H 0.3965 0.327 0.1813 0.04 Uiso 0.7 1 calc PR A 2
C8B C 0.2980(4) 0.4070(3) 0.16297(19) 0.0333(3) Uani 0.7 1 d P A 2
H8B H 0.3325 0.4433 0.1828 0.04 Uiso 0.7 1 calc PR A 2
C10 C 0.1019(3) 0.2998(2) 0.23373(16) 0.0211(9) Uani 1 1 d . . .
H10 H 0.1569 0.2682 0.2422 0.025 Uiso 1 1 calc R . .
C11 C 0.0998(3) 0.3659(2) 0.26000(17) 0.0237(9) Uani 1 1 d . . .
H11 H 0.152 0.3785 0.2856 0.028 Uiso 1 1 calc R . .
C12 C 0.0184(4) 0.4133(2) 0.24750(19) 0.0266(10) Uani 1 1 d . . .
H12 H 0.0166 0.4595 0.2629 0.032 Uiso 1 1 calc R . .
C13 C -0.0601(4) 0.3903(2) 0.21158(18) 0.0250(9) Uani 1 1 d . B .
H13 H -0.1171 0.4206 0.204 0.03 Uiso 1 1 calc R . .
C14 C -0.0553(3) 0.3222(2) 0.18649(16) 0.0192(8) Uani 1 1 d . . .
C15 C -0.1419(4) 0.2987(3) 0.1501(2) 0.0325(3) Uani 0.3 1 d P B 1
S2 S -0.2045(2) 0.35282(14) 0.10967(11) 0.0325(3) Uani 0.3 1 d P B 1
C16 C -0.19262(12) 0.21383(9) 0.15061(6) 0.0325(3) Uani 0.3 1 d P B 1
H16 H -0.1752 0.1719 0.1701 0.039 Uiso 0.3 1 calc PR B 1
C17 C -0.2840(4) 0.3016(3) 0.0857(2) 0.0325(3) Uani 0.3 1 d P B 1
H17 H -0.3322 0.3167 0.0588 0.039 Uiso 0.3 1 calc PR B 1
C18 C -0.2836(4) 0.2326(3) 0.1043(2) 0.0325(3) Uani 0.3 1 d P B 1
H18 H -0.3317 0.1982 0.0916 0.039 Uiso 0.3 1 calc PR B 1
C15B C -0.1419(4) 0.2987(3) 0.1501(2) 0.0325(3) Uani 0.7 1 d P B 2
C16B C -0.2045(2) 0.35282(14) 0.10967(11) 0.0325(3) Uani 0.7 1 d P B 2
H16B H -0.1943 0.4019 0.103 0.039 Uiso 0.7 1 calc PR B 2
S2B S -0.19262(12) 0.21383(9) 0.15061(6) 0.0325(3) Uani 0.7 1 d P B 2
C18B C -0.2840(4) 0.3016(3) 0.0857(2) 0.0325(3) Uani 0.7 1 d P B 2
H18B H -0.3322 0.3167 0.0588 0.039 Uiso 0.7 1 calc PR B 2
C17B C -0.2836(4) 0.2326(3) 0.1043(2) 0.0325(3) Uani 0.7 1 d P B 2
H17B H -0.3317 0.1982 0.0916 0.039 Uiso 0.7 1 calc PR B 2
C19 C 0.0778(3) 0.1290(2) 0.22027(17) 0.0204(9) Uani 1 1 d . . .
C20 C 0.1681(3) 0.0894(2) 0.23275(17) 0.0224(9) Uani 1 1 d . . .
C21 C 0.1868(4) 0.0584(2) 0.28437(19) 0.0277(10) Uani 1 1 d . . .
C22 C 0.1137(4) 0.0656(2) 0.32646(18) 0.0309(11) Uani 1 1 d . . .
C23 C 0.0216(4) 0.1031(2) 0.31586(17) 0.0276(10) Uani 1 1 d . . .
C24 C 0.0062(3) 0.1333(2) 0.26403(17) 0.0222(9) Uani 1 1 d . . .
C25 C 0.0911(3) 0.0967(2) 0.10158(16) 0.0188(8) Uani 1 1 d . . .
C26 C 0.1755(3) 0.0921(2) 0.06447(17) 0.0235(9) Uani 1 1 d . . .
C27 C 0.1955(4) 0.0337(2) 0.03037(19) 0.0282(10) Uani 1 1 d . . .
C28 C 0.1289(4) -0.0249(2) 0.03216(19) 0.0289(10) Uani 1 1 d . . .
C29 C 0.0440(4) -0.0238(2) 0.0676(2) 0.0303(11) Uani 1 1 d . . .
C30 C 0.0268(3) 0.0360(2) 0.10119(18) 0.0234(9) Uani 1 1 d . . .
F20 F 0.24526(19) 0.08066(13) 0.19410(10) 0.0271(5) Uani 1 1 d . . .
F21 F 0.2763(2) 0.01996(14) 0.29342(12) 0.0398(7) Uani 1 1 d . . .
F22 F 0.1307(3) 0.03526(15) 0.37679(11) 0.0453(8) Uani 1 1 d . . .
F23 F -0.0507(2) 0.11038(16) 0.35689(10) 0.0391(7) Uani 1 1 d . . .
F24 F -0.08560(19) 0.17083(14) 0.25789(10) 0.0289(6) Uani 1 1 d . . .
F26 F 0.2453(2) 0.14782(13) 0.06013(11) 0.0328(6) Uani 1 1 d . . .
F27 F 0.2814(2) 0.03225(15) -0.00329(12) 0.0409(7) Uani 1 1 d . . .
F28 F 0.1501(2) -0.08374(14) 0.00033(12) 0.0418(7) Uani 1 1 d . . .
F29 F -0.0215(2) -0.08151(14) 0.06969(13) 0.0438(7) Uani 1 1 d . . .
F30 F -0.0590(2) 0.03268(14) 0.13518(12) 0.0345(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C19 2.012(4) . ?
Pt1 C25 2.015(4) . ?
Pt1 N1 2.110(3) . ?
Pt1 N2 2.111(3) . ?
N1 C1 1.349(5) . ?
N1 C5 1.351(5) . ?
N2 C10 1.349(5) . ?
N2 C14 1.354(5) . ?
C1 C2 1.371(6) . ?
C1 H1 0.93 . ?
C2 C3 1.380(7) . ?
C2 H2 0.93 . ?
C3 C4 1.377(7) . ?
C3 H3 0.93 . ?
C4 C5 1.393(6) . ?
C4 H4 0.93 . ?
C5 C6 1.475(6) . ?
C6 S1 1.677(6) . ?
C6 C7 1.729(5) . ?
S1 C8 1.570(5) . ?
C7 C9 1.684(5) . ?
C7 H7 0.93 . ?
C8 C9 1.353(7) . ?
C8 H8 0.93 . ?
C9 H9 0.93 . ?
C10 C11 1.373(6) . ?
C10 H10 0.93 . ?
C11 C12 1.384(6) . ?
C11 H11 0.93 . ?
C12 C13 1.380(6) . ?
C12 H12 0.93 . ?
C13 C14 1.395(6) . ?
C13 H13 0.93 . ?
C14 C15 1.464(6) . ?
C15 S2 1.601(5) . ?
C15 C16 1.694(5) . ?
S2 C17 1.495(5) . ?
C16 C18 1.634(5) . ?
C16 H16 0.93 . ?
C17 C18 1.349(7) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C24 1.387(6) . ?
C19 C20 1.387(6) . ?
C20 F20 1.354(5) . ?
C20 C21 1.383(6) . ?
C21 F21 1.353(5) . ?
C21 C22 1.373(7) . ?
C22 F22 1.346(5) . ?
C22 C23 1.377(7) . ?
C23 F23 1.349(5) . ?
C23 C24 1.374(6) . ?
C24 F24 1.360(5) . ?
C25 C30 1.385(6) . ?
C25 C26 1.390(6) . ?
C26 F26 1.360(5) . ?
C26 C27 1.376(6) . ?
C27 F27 1.352(5) . ?
C27 C28 1.372(7) . ?
C28 F28 1.354(5) . ?
C28 C29 1.368(7) . ?
C29 F29 1.351(5) . ?
C29 C30 1.383(6) . ?
C30 F30 1.356(5) . ?

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
C19 Pt1 C25 92.46(16) . . ?
C19 Pt1 N1 177.25(14) . . ?
C25 Pt1 N1 89.79(14) . . ?
C19 Pt1 N2 88.80(14) . . ?
C25 Pt1 N2 178.61(14) . . ?
N1 Pt1 N2 88.97(12) . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Pt1 116.7(3) . . ?
C5 N1 Pt1 124.3(3) . . ?
C10 N2 C14 118.5(3) . . ?
C10 N2 Pt1 117.6(3) . . ?
C14 N2 Pt1 123.4(3) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 119.3(4) . . ?
C4 C5 C6 120.3(4) . . ?
C5 C6 S1 123.4(4) . . ?
C5 C6 C7 117.8(4) . . ?
S1 C6 C7 118.9(3) . . ?
C8 S1 C6 92.8(3) . . ?
C9 C7 C6 90.1(3) . . ?
C9 C7 H7 134.9 . . ?
C6 C7 H7 134.9 . . ?
C9 C8 S1 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
S1 C8 H8 119.3 . . ?
C8 C9 C7 116.6(4) . . ?
C8 C9 H9 121.7 . . ?
C7 C9 H9 121.7 . . ?
N2 C10 C11 123.5(4) . . ?
N2 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N2 C14 C13 120.0(4) . . ?
N2 C14 C15 120.7(4) . . ?
C13 C14 C15 119.4(4) . . ?
C14 C15 S2 122.9(4) . . ?
C14 C15 C16 123.6(3) . . ?
S2 C15 C16 113.3(3) . . ?
C17 S2 C15 99.7(3) . . ?
C18 C16 C15 93.7(2) . . ?
C18 C16 H16 133.1 . . ?
C15 C16 H16 133.1 . . ?
C18 C17 S2 118.0(4) . . ?
C18 C17 H17 121 . . ?
S2 C17 H17 121 . . ?
C17 C18 C16 115.3(4) . . ?
C17 C18 H18 122.4 . . ?
C16 C18 H18 122.4 . . ?
C24 C19 C20 113.8(4) . . ?
C24 C19 Pt1 123.2(3) . . ?
C20 C19 Pt1 122.6(3) . . ?
F20 C20 C21 116.0(4) . . ?
F20 C20 C19 120.5(4) . . ?
C21 C20 C19 123.4(4) . . ?
F21 C21 C22 119.7(4) . . ?
F21 C21 C20 120.2(4) . . ?
C22 C21 C20 120.1(4) . . ?
F22 C22 C21 120.6(4) . . ?
F22 C22 C23 120.6(5) . . ?
C21 C22 C23 118.8(4) . . ?
F23 C23 C24 121.4(4) . . ?
F23 C23 C22 119.3(4) . . ?
C24 C23 C22 119.3(4) . . ?
F24 C24 C23 115.2(4) . . ?
F24 C24 C19 120.3(4) . . ?
C23 C24 C19 124.5(4) . . ?
C30 C25 C26 113.3(4) . . ?
C30 C25 Pt1 123.3(3) . . ?
C26 C25 Pt1 123.3(3) . . ?
F26 C26 C27 115.4(4) . . ?
F26 C26 C25 119.9(4) . . ?
C27 C26 C25 124.7(4) . . ?
F27 C27 C28 119.7(4) . . ?
F27 C27 C26 121.1(4) . . ?
C28 C27 C26 119.1(4) . . ?
F28 C28 C29 121.1(4) . . ?
F28 C28 C27 119.6(4) . . ?
C29 C28 C27 119.2(4) . . ?
F29 C29 C28 119.4(4) . . ?
F29 C29 C30 120.9(4) . . ?
C28 C29 C30 119.8(4) . . ?
F30 C30 C29 116.0(4) . . ?
F30 C30 C25 120.1(4) . . ?
C29 C30 C25 123.9(4) . . ?


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1c.0.75CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1412695'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;

_audit_creation_date             2015-01-20T11:10:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C42 H22 F10 N2 Pt'
_chemical_formula_weight         939.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   8.2453(2)
_cell_length_b                   26.5307(7)
_cell_length_c                   16.6300(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.703(2)
_cell_angle_gamma                90
_cell_volume                     3625.62(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    45627
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.3203
_exptl_absorpt_correction_T_max  0.5031

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.119464
_diffrn_orient_matrix_ub_12      0.005371
_diffrn_orient_matrix_ub_13      -0.003259
_diffrn_orient_matrix_ub_21      -0.010734
_diffrn_orient_matrix_ub_22      -0.000879
_diffrn_orient_matrix_ub_23      0.037541
_diffrn_orient_matrix_ub_31      0.020539
_diffrn_orient_matrix_ub_32      0.06009
_diffrn_orient_matrix_ub_33      0.000854
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.043
_diffrn_reflns_number            46288
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.449
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6376
_reflns_number_gt                5386
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+13.0576P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6376
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.125
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.131
_refine_diff_density_min         -2.136
_refine_diff_density_rms         0.163
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 160 73 1.5CH2Cl2
2 0.500 0.000 0.500 160 73 1.5CH2Cl2
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Spek, A. L. (2015). Acta Cryst. C71, 9-18
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.07918(3) -0.14198(2) 0.21531(2) 0.02668(11) Uani 1 1 d . . . . .
F1 F -0.4310(5) -0.1310(2) 0.2906(2) 0.0469(11) Uani 1 1 d . . . . .
F2 F -0.5202(6) -0.14121(19) 0.4375(3) 0.0576(13) Uani 1 1 d . . . . .
F3 F -0.2976(8) -0.1677(3) 0.5616(3) 0.089(2) Uani 1 1 d . . . . .
F4 F 0.0205(7) -0.1791(3) 0.5322(3) 0.0828(19) Uani 1 1 d . . . . .
F5 F 0.1169(5) -0.1669(2) 0.3846(3) 0.0521(12) Uani 1 1 d . . . . .
F6 F -0.2396(5) -0.24840(17) 0.2529(3) 0.0489(11) Uani 1 1 d . . . . .
F7 F -0.1175(7) -0.34125(17) 0.2637(3) 0.0606(14) Uani 1 1 d . . . . .
F8 F 0.2012(8) -0.35861(15) 0.2400(3) 0.0608(15) Uani 1 1 d . . . . .
F9 F 0.3962(5) -0.27990(19) 0.2066(3) 0.0534(12) Uani 1 1 d . . . . .
F10 F 0.2820(5) -0.18693(15) 0.1997(3) 0.0420(10) Uani 1 1 d . . . . .
N1 N 0.0112(7) -0.1335(2) 0.0969(4) 0.0312(13) Uani 1 1 d . . . . .
N2 N -0.1907(6) -0.0695(2) 0.2035(3) 0.0304(12) Uani 1 1 d . . . . .
C1 C 0.2613(8) -0.0678(3) 0.2099(4) 0.0378(16) Uani 1 1 d . . . . .
H1 H 0.2873 -0.1013 0.2206 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3280(10) -0.0299(3) 0.2603(5) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.4033 -0.038 0.3031 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2823(11) 0.0200(3) 0.2469(6) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.3233 0.0451 0.2819 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1755(11) 0.0321(3) 0.1812(6) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.1448 0.0655 0.1721 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1146(10) -0.0049(3) 0.1292(5) 0.0453(19) Uani 1 1 d . . . . .
H5 H 0.0457 0.0037 0.0843 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1550(8) -0.0551(3) 0.1433(4) 0.0350(16) Uani 1 1 d . . . . .
C7 C 0.1011(8) -0.0935(2) 0.0812(4) 0.0327(15) Uani 1 1 d . . . . .
C8 C 0.1569(9) -0.0859(3) 0.0044(5) 0.0422(18) Uani 1 1 d . . . . .
H8 H 0.2153 -0.0569 -0.0057 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1265(9) -0.1203(3) -0.0547(5) 0.0447(19) Uani 1 1 d . . . . .
H9 H 0.1654 -0.1152 -0.105 0.054 Uiso 1 1 calc R U . . .
C10 C 0.0368(9) -0.1635(3) -0.0403(4) 0.0402(17) Uani 1 1 d . . . . .
C11 C 0.0058(10) -0.2010(3) -0.0994(4) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.047 -0.1975 -0.1495 0.057 Uiso 1 1 calc R U . . .
C12 C -0.0842(11) -0.2422(3) -0.0836(5) 0.053(2) Uani 1 1 d . . . . .
H12 H -0.1027 -0.2671 -0.1227 0.063 Uiso 1 1 calc R U . . .
C13 C -0.1498(10) -0.2476(3) -0.0084(5) 0.0449(19) Uani 1 1 d . . . . .
H13 H -0.2128 -0.2756 0.0018 0.054 Uiso 1 1 calc R U . . .
C14 C -0.1201(9) -0.2110(3) 0.0504(5) 0.0390(17) Uani 1 1 d . . . . .
H14 H -0.1656 -0.2144 0.0994 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0230(8) -0.1690(3) 0.0374(4) 0.0321(15) Uani 1 1 d . . . . .
C16 C -0.4349(9) -0.1418(3) 0.1035(5) 0.0411(19) Uani 1 1 d . . . . .
H16 H -0.4429 -0.1487 0.1579 0.049 Uiso 1 1 calc R U . . .
C17 C -0.5002(9) -0.1753(3) 0.0441(5) 0.048(2) Uani 1 1 d . . . . .
H17 H -0.5559 -0.2039 0.0588 0.057 Uiso 1 1 calc R U . . .
C18 C -0.4818(9) -0.1659(4) -0.0354(5) 0.051(2) Uani 1 1 d . . . . .
H18 H -0.5226 -0.1886 -0.0746 0.061 Uiso 1 1 calc R U . . .
C19 C -0.4020(10) -0.1224(4) -0.0580(5) 0.051(2) Uani 1 1 d . . . . .
H19 H -0.3892 -0.1163 -0.1122 0.061 Uiso 1 1 calc R U . . .
C20 C -0.3422(9) -0.0884(3) -0.0006(4) 0.0435(19) Uani 1 1 d . . . . .
H20 H -0.2912 -0.0591 -0.0159 0.052 Uiso 1 1 calc R U . . .
C21 C -0.3583(8) -0.0981(3) 0.0802(4) 0.0334(16) Uani 1 1 d . . . . .
C22 C -0.2997(8) -0.0588(3) 0.1415(4) 0.0331(15) Uani 1 1 d . . . . .
C23 C -0.3663(9) -0.0102(3) 0.1310(5) 0.0449(19) Uani 1 1 d . . . . .
H23 H -0.4387 -0.0036 0.0864 0.054 Uiso 1 1 calc R U . . .
C24 C -0.3272(10) 0.0271(3) 0.1843(5) 0.048(2) Uani 1 1 d . . . . .
H24 H -0.3738 0.0588 0.1767 0.057 Uiso 1 1 calc R U . . .
C25 C -0.2167(10) 0.0181(3) 0.2510(5) 0.0434(18) Uani 1 1 d . . . . .
C26 C -0.1713(13) 0.0554(3) 0.3078(6) 0.062(2) Uani 1 1 d . . . . .
H26 H -0.2164 0.0875 0.3018 0.074 Uiso 1 1 calc R U . . .
C27 C -0.0615(13) 0.0456(4) 0.3721(7) 0.066(3) Uani 1 1 d . . . . .
H27 H -0.034 0.0704 0.4104 0.08 Uiso 1 1 calc R U . . .
C28 C 0.0098(11) -0.0032(3) 0.3795(5) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.0862 -0.0099 0.4225 0.063 Uiso 1 1 calc R U . . .
C29 C -0.0312(9) -0.0401(3) 0.3254(4) 0.0381(16) Uani 1 1 d . . . . .
H29 H 0.0174 -0.0716 0.3317 0.046 Uiso 1 1 calc R U . . .
C30 C -0.1477(9) -0.0311(3) 0.2591(4) 0.0336(15) Uani 1 1 d . . . . .
C31 C -0.1527(9) -0.1505(3) 0.3269(4) 0.0346(16) Uani 1 1 d . . . . .
C32 C -0.3108(9) -0.1439(3) 0.3482(4) 0.0353(16) Uani 1 1 d . . . . .
C33 C -0.3625(10) -0.1492(3) 0.4236(5) 0.0454(19) Uani 1 1 d . . . . .
C34 C -0.2530(12) -0.1619(4) 0.4860(5) 0.056(2) Uani 1 1 d . . . . .
C35 C -0.0898(11) -0.1679(4) 0.4706(5) 0.056(2) Uani 1 1 d . . . . .
C36 C -0.0448(9) -0.1627(3) 0.3930(4) 0.0366(16) Uani 1 1 d . . . . .
C37 C 0.0143(8) -0.2119(2) 0.2268(4) 0.0300(14) Uani 1 1 d . . . . .
C38 C -0.0772(9) -0.2534(3) 0.2431(5) 0.0381(16) Uani 1 1 d . . . . .
C39 C -0.0183(10) -0.3020(3) 0.2484(4) 0.0414(18) Uani 1 1 d . . . . .
C40 C 0.1439(11) -0.3113(3) 0.2363(5) 0.0443(19) Uani 1 1 d . . . . .
C41 C 0.2389(9) -0.2717(3) 0.2188(4) 0.0380(17) Uani 1 1 d . . . . .
C42 C 0.1765(8) -0.2239(3) 0.2159(4) 0.0322(15) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C31 2.012(8) . ?
Pt1 C37 2.011(6) . ?
Pt1 N2 2.133(5) . ?
Pt1 N1 2.173(6) . ?
F1 C32 1.364(8) . ?
F2 C33 1.356(9) . ?
F3 C34 1.348(9) . ?
F4 C35 1.346(9) . ?
F5 C36 1.356(8) . ?
F6 C38 1.368(8) . ?
F7 C39 1.361(8) . ?
F8 C40 1.340(8) . ?
F9 C41 1.347(9) . ?
F10 C42 1.353(8) . ?
N1 C7 1.334(9) . ?
N1 C15 1.379(9) . ?
N2 C22 1.342(9) . ?
N2 C30 1.402(9) . ?
C1 C2 1.393(11) . ?
C1 C6 1.396(10) . ?
C1 H1 0.93 . ?
C2 C3 1.388(12) . ?
C2 H2 0.93 . ?
C3 C4 1.384(13) . ?
C3 H3 0.93 . ?
C4 C5 1.377(12) . ?
C4 H4 0.93 . ?
C5 C6 1.386(10) . ?
C5 H5 0.93 . ?
C6 C7 1.493(10) . ?
C7 C8 1.406(10) . ?
C8 C9 1.349(11) . ?
C8 H8 0.93 . ?
C9 C10 1.395(12) . ?
C9 H9 0.93 . ?
C10 C11 1.405(11) . ?
C10 C15 1.429(10) . ?
C11 C12 1.360(12) . ?
C11 H11 0.93 . ?
C12 C13 1.411(12) . ?
C12 H12 0.93 . ?
C13 C14 1.385(11) . ?
C13 H13 0.93 . ?
C14 C15 1.397(10) . ?
C14 H14 0.93 . ?
C16 C21 1.390(10) . ?
C16 C17 1.404(11) . ?
C16 H16 0.93 . ?
C17 C18 1.365(11) . ?
C17 H17 0.93 . ?
C18 C19 1.396(13) . ?
C18 H18 0.93 . ?
C19 C20 1.375(12) . ?
C19 H19 0.93 . ?
C20 C21 1.385(10) . ?
C20 H20 0.93 . ?
C21 C22 1.509(10) . ?
C22 C23 1.408(10) . ?
C23 C24 1.349(12) . ?
C23 H23 0.93 . ?
C24 C25 1.397(12) . ?
C24 H24 0.93 . ?
C25 C26 1.398(12) . ?
C25 C30 1.426(10) . ?
C26 C27 1.368(14) . ?
C26 H26 0.93 . ?
C27 C28 1.423(13) . ?
C27 H27 0.93 . ?
C28 C29 1.353(11) . ?
C28 H28 0.93 . ?
C29 C30 1.422(10) . ?
C29 H29 0.93 . ?
C31 C32 1.389(11) . ?
C31 C36 1.394(10) . ?
C32 C33 1.364(11) . ?
C33 C34 1.361(12) . ?
C34 C35 1.399(13) . ?
C35 C36 1.378(11) . ?
C37 C38 1.376(10) . ?
C37 C42 1.402(10) . ?
C38 C39 1.378(10) . ?
C39 C40 1.391(12) . ?
C40 C41 1.357(11) . ?
C41 C42 1.367(10) . ?

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
C31 Pt1 C37 87.2(3) . . ?
C31 Pt1 N2 91.5(2) . . ?
C37 Pt1 N2 177.0(2) . . ?
C31 Pt1 N1 177.5(2) . . ?
C37 Pt1 N1 91.4(2) . . ?
N2 Pt1 N1 90.1(2) . . ?
C7 N1 C15 119.2(6) . . ?
C7 N1 Pt1 119.8(5) . . ?
C15 N1 Pt1 121.0(4) . . ?
C22 N2 C30 118.1(6) . . ?
C22 N2 Pt1 121.1(5) . . ?
C30 N2 Pt1 120.7(4) . . ?
C2 C1 C6 119.6(7) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.7(8) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(7) . . ?
C5 C6 C7 118.9(7) . . ?
C1 C6 C7 121.1(6) . . ?
N1 C7 C8 121.3(7) . . ?
N1 C7 C6 123.2(6) . . ?
C8 C7 C6 115.5(6) . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C9 C10 C11 122.0(7) . . ?
C9 C10 C15 117.8(7) . . ?
C11 C10 C15 120.2(7) . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.8(8) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.3(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
N1 C15 C14 121.3(6) . . ?
N1 C15 C10 120.9(6) . . ?
C14 C15 C10 117.8(7) . . ?
C21 C16 C17 119.3(7) . . ?
C21 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119.9(8) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C19 120.3(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.6(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 120.5(7) . . ?
C20 C21 C22 118.4(7) . . ?
C16 C21 C22 121.0(6) . . ?
N2 C22 C23 121.2(7) . . ?
N2 C22 C21 122.0(6) . . ?
C23 C22 C21 116.8(6) . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 122.4(8) . . ?
C24 C25 C30 117.4(7) . . ?
C26 C25 C30 120.1(8) . . ?
C27 C26 C25 121.1(8) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 118.9(9) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 121.4(9) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
N2 C30 C29 120.5(6) . . ?
N2 C30 C25 121.7(6) . . ?
C29 C30 C25 117.7(7) . . ?
C32 C31 C36 112.4(7) . . ?
C32 C31 Pt1 125.5(5) . . ?
C36 C31 Pt1 122.1(6) . . ?
F1 C32 C33 114.0(6) . . ?
F1 C32 C31 119.7(6) . . ?
C33 C32 C31 126.2(7) . . ?
F2 C33 C34 119.6(7) . . ?
F2 C33 C32 121.1(7) . . ?
C34 C33 C32 119.2(8) . . ?
F3 C34 C33 121.7(8) . . ?
F3 C34 C35 119.8(8) . . ?
C33 C34 C35 118.5(7) . . ?
F4 C35 C36 121.2(8) . . ?
F4 C35 C34 119.0(7) . . ?
C36 C35 C34 119.8(7) . . ?
F5 C36 C35 115.5(6) . . ?
F5 C36 C31 120.5(6) . . ?
C35 C36 C31 123.9(7) . . ?
C38 C37 C42 112.8(6) . . ?
C38 C37 Pt1 123.1(5) . . ?
C42 C37 Pt1 124.1(5) . . ?
F6 C38 C37 120.2(6) . . ?
F6 C38 C39 115.3(6) . . ?
C37 C38 C39 124.5(7) . . ?
F7 C39 C38 120.9(7) . . ?
F7 C39 C40 119.4(7) . . ?
C38 C39 C40 119.7(7) . . ?
F8 C40 C41 121.9(8) . . ?
F8 C40 C39 119.9(7) . . ?
C41 C40 C39 118.2(7) . . ?
F9 C41 C40 119.1(7) . . ?
F9 C41 C42 120.6(7) . . ?
C40 C41 C42 120.3(7) . . ?
F10 C42 C41 115.7(6) . . ?
F10 C42 C37 119.7(6) . . ?
C41 C42 C37 124.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.5(11) . . . . ?
C1 C2 C3 C4 -2.8(13) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C3 C4 C5 C6 2.1(12) . . . . ?
C4 C5 C6 C1 -1.4(11) . . . . ?
C4 C5 C6 C7 -173.6(7) . . . . ?
C2 C1 C6 C5 -1.4(10) . . . . ?
C2 C1 C6 C7 170.6(7) . . . . ?
C15 N1 C7 C8 2.2(10) . . . . ?
Pt1 N1 C7 C8 -177.8(5) . . . . ?
C15 N1 C7 C6 -175.3(6) . . . . ?
Pt1 N1 C7 C6 4.8(9) . . . . ?
C5 C6 C7 N1 -123.4(7) . . . . ?
C1 C6 C7 N1 64.6(9) . . . . ?
C5 C6 C7 C8 59.1(9) . . . . ?
C1 C6 C7 C8 -113.0(8) . . . . ?
N1 C7 C8 C9 -2.9(11) . . . . ?
C6 C7 C8 C9 174.8(7) . . . . ?
C7 C8 C9 C10 1.0(12) . . . . ?
C8 C9 C10 C11 -178.3(7) . . . . ?
C8 C9 C10 C15 1.3(11) . . . . ?
C9 C10 C11 C12 -179.0(8) . . . . ?
C15 C10 C11 C12 1.4(12) . . . . ?
C10 C11 C12 C13 1.1(12) . . . . ?
C11 C12 C13 C14 -1.1(12) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C7 N1 C15 C14 -178.4(6) . . . . ?
Pt1 N1 C15 C14 1.6(8) . . . . ?
C7 N1 C15 C10 0.2(9) . . . . ?
Pt1 N1 C15 C10 -179.8(5) . . . . ?
C13 C14 C15 N1 -177.7(6) . . . . ?
C13 C14 C15 C10 3.7(10) . . . . ?
C9 C10 C15 N1 -1.9(10) . . . . ?
C11 C10 C15 N1 177.7(7) . . . . ?
C9 C10 C15 C14 176.7(7) . . . . ?
C11 C10 C15 C14 -3.7(10) . . . . ?
C21 C16 C17 C18 2.8(11) . . . . ?
C16 C17 C18 C19 -1.7(12) . . . . ?
C17 C18 C19 C20 -0.5(12) . . . . ?
C18 C19 C20 C21 1.5(12) . . . . ?
C19 C20 C21 C16 -0.3(11) . . . . ?
C19 C20 C21 C22 -176.7(6) . . . . ?
C17 C16 C21 C20 -1.8(11) . . . . ?
C17 C16 C21 C22 174.5(6) . . . . ?
C30 N2 C22 C23 1.6(9) . . . . ?
Pt1 N2 C22 C23 -176.2(5) . . . . ?
C30 N2 C22 C21 -177.8(6) . . . . ?
Pt1 N2 C22 C21 4.5(8) . . . . ?
C20 C21 C22 N2 -124.5(7) . . . . ?
C16 C21 C22 N2 59.1(9) . . . . ?
C20 C21 C22 C23 56.2(9) . . . . ?
C16 C21 C22 C23 -120.2(7) . . . . ?
N2 C22 C23 C24 -2.2(11) . . . . ?
C21 C22 C23 C24 177.2(7) . . . . ?
C22 C23 C24 C25 1.0(12) . . . . ?
C23 C24 C25 C26 179.6(8) . . . . ?
C23 C24 C25 C30 0.7(11) . . . . ?
C24 C25 C26 C27 -179.3(9) . . . . ?
C30 C25 C26 C27 -0.5(14) . . . . ?
C25 C26 C27 C28 1.6(15) . . . . ?
C26 C27 C28 C29 -1.3(15) . . . . ?
C27 C28 C29 C30 -0.1(13) . . . . ?
C22 N2 C30 C29 -179.1(6) . . . . ?
Pt1 N2 C30 C29 -1.3(9) . . . . ?
C22 N2 C30 C25 0.2(10) . . . . ?
Pt1 N2 C30 C25 178.0(5) . . . . ?
C28 C29 C30 N2 -179.5(7) . . . . ?
C28 C29 C30 C25 1.2(11) . . . . ?
C24 C25 C30 N2 -1.3(11) . . . . ?
C26 C25 C30 N2 179.8(7) . . . . ?
C24 C25 C30 C29 178.0(7) . . . . ?
C26 C25 C30 C29 -0.9(11) . . . . ?
C36 C31 C32 F1 179.0(6) . . . . ?
Pt1 C31 C32 F1 0.9(10) . . . . ?
C36 C31 C32 C33 -1.5(11) . . . . ?
Pt1 C31 C32 C33 -179.6(6) . . . . ?
F1 C32 C33 F2 -1.2(11) . . . . ?
C31 C32 C33 F2 179.3(7) . . . . ?
F1 C32 C33 C34 -179.8(8) . . . . ?
C31 C32 C33 C34 0.6(13) . . . . ?
F2 C33 C34 F3 1.4(14) . . . . ?
C32 C33 C34 F3 -179.9(8) . . . . ?
F2 C33 C34 C35 -177.4(8) . . . . ?
C32 C33 C34 C35 1.3(14) . . . . ?
F3 C34 C35 F4 -0.6(15) . . . . ?
C33 C34 C35 F4 178.2(9) . . . . ?
F3 C34 C35 C36 179.0(9) . . . . ?
C33 C34 C35 C36 -2.2(15) . . . . ?
F4 C35 C36 F5 -3.3(13) . . . . ?
C34 C35 C36 F5 177.1(8) . . . . ?
F4 C35 C36 C31 -179.2(8) . . . . ?
C34 C35 C36 C31 1.3(14) . . . . ?
C32 C31 C36 F5 -175.2(7) . . . . ?
Pt1 C31 C36 F5 3.0(10) . . . . ?
C32 C31 C36 C35 0.5(11) . . . . ?
Pt1 C31 C36 C35 178.7(7) . . . . ?
C42 C37 C38 F6 -178.0(6) . . . . ?
Pt1 C37 C38 F6 -0.4(10) . . . . ?
C42 C37 C38 C39 -0.1(10) . . . . ?
Pt1 C37 C38 C39 177.5(6) . . . . ?
F6 C38 C39 F7 -1.1(10) . . . . ?
C37 C38 C39 F7 -179.1(7) . . . . ?
F6 C38 C39 C40 177.6(7) . . . . ?
C37 C38 C39 C40 -0.4(12) . . . . ?
F7 C39 C40 F8 -0.2(11) . . . . ?
C38 C39 C40 F8 -178.9(7) . . . . ?
F7 C39 C40 C41 178.2(6) . . . . ?
C38 C39 C40 C41 -0.5(11) . . . . ?
F8 C40 C41 F9 -1.4(11) . . . . ?
C39 C40 C41 F9 -179.8(6) . . . . ?
F8 C40 C41 C42 -179.7(7) . . . . ?
C39 C40 C41 C42 1.9(11) . . . . ?
F9 C41 C42 F10 0.4(10) . . . . ?
C40 C41 C42 F10 178.7(6) . . . . ?
F9 C41 C42 C37 179.1(6) . . . . ?
C40 C41 C42 C37 -2.6(11) . . . . ?
C38 C37 C42 F10 -179.8(6) . . . . ?
Pt1 C37 C42 F10 2.7(9) . . . . ?
C38 C37 C42 C41 1.6(10) . . . . ?
Pt1 C37 C42 C41 -176.0(5) . . . . ?


_exptl_crystal_preparation       Luminescent
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1412696'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;

_audit_creation_date             2015-01-20T12:23:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C32 H17 F5 N2 Pt S2'
_chemical_formula_weight         783.68

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   14.9033(5)
_cell_length_b                   12.3384(4)
_cell_length_c                   15.0986(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.414(2)
_cell_angle_gamma                90
_cell_volume                     2676.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    7082
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.3338
_exptl_absorpt_correction_T_max  0.3977

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.004463
_diffrn_orient_matrix_ub_12      -0.080697
_diffrn_orient_matrix_ub_13      0.005632
_diffrn_orient_matrix_ub_21      -0.023524
_diffrn_orient_matrix_ub_22      -0.006903
_diffrn_orient_matrix_ub_23      -0.06825
_diffrn_orient_matrix_ub_31      0.065355
_diffrn_orient_matrix_ub_32      0.003026
_diffrn_orient_matrix_ub_33      -0.005503
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_number            36042
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.258
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             6068
_reflns_number_gt                5494
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+7.3752P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6068
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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'

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 0.10806(2) 0.48341(2) 0.81312(2) 0.02655(5) Uani 1 1 d . . . . .
C1 C 0.1307(2) 0.7296(3) 0.8945(3) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.1290(3) 0.7896(3) 0.8162(3) 0.0434(10) Uani 1 1 d . . . . .
H2 H 0.1229 0.7553 0.76 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1364(3) 0.9010(4) 0.8230(4) 0.0518(11) Uani 1 1 d . . . . .
H3 H 0.1356 0.9417 0.771 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1451(3) 0.9537(4) 0.9066(4) 0.0597(14) Uani 1 1 d . . . . .
H4 H 0.1495 1.0288 0.9094 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1472(3) 0.8961(4) 0.9843(4) 0.0612(14) Uani 1 1 d . . . . .
H5 H 0.1531 0.9314 1.0399 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1403(3) 0.7834(4) 0.9788(3) 0.0467(11) Uani 1 1 d . . . . .
C7 C 0.1250(3) 0.5864(4) 0.9865(2) 0.0376(9) Uani 1 1 d . . . . .
C8 C 0.1161(3) 0.4734(4) 1.0056(2) 0.0362(9) Uani 1 1 d . . . . .
C9 C 0.1072(2) 0.4047(3) 0.9292(2) 0.0326(8) Uani 1 1 d . . . . .
C10 C 0.1029(3) 0.2942(4) 0.9444(3) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.0982 0.2463 0.8959 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1056(3) 0.2538(4) 1.0315(3) 0.0473(11) Uani 1 1 d . . . . .
H11 H 0.1032 0.1794 1.0404 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1117(3) 0.3232(4) 1.1044(3) 0.0501(12) Uani 1 1 d . . . . .
H12 H 0.1124 0.2955 1.1619 0.06 Uiso 1 1 calc R U . . .
C13 C 0.1166(3) 0.4326(4) 1.0925(3) 0.0472(11) Uani 1 1 d . . . . .
H13 H 0.1203 0.4796 1.1415 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2204(3) 0.5863(3) 0.6914(3) 0.0351(8) Uani 1 1 d . . . . .
C15 C 0.2980(3) 0.5598(4) 0.7611(3) 0.0398(9) Uani 1 1 d . . . . .
H15 H 0.2915 0.5316 0.8162 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3848(3) 0.5755(4) 0.7482(3) 0.0471(11) Uani 1 1 d . . . . .
H16 H 0.4376 0.5593 0.7952 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3939(3) 0.6163(4) 0.6635(4) 0.0521(12) Uani 1 1 d . . . . .
H17 H 0.4527 0.6242 0.6538 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3150(3) 0.6445(4) 0.5947(3) 0.0480(11) Uani 1 1 d . . . . .
H18 H 0.3202 0.6715 0.5388 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2289(3) 0.6315(3) 0.6113(3) 0.0403(9) Uani 1 1 d . . . . .
C20 C 0.0684(3) 0.6057(3) 0.6209(3) 0.0355(8) Uani 1 1 d . . . . .
C21 C -0.0334(3) 0.6017(3) 0.6005(3) 0.0343(8) Uani 1 1 d . . . . .
C22 C -0.0800(3) 0.5854(3) 0.6683(3) 0.0368(9) Uani 1 1 d . . . . .
H22 H -0.0462 0.5775 0.7293 0.044 Uiso 1 1 calc R U . . .
C23 C -0.1760(3) 0.5808(4) 0.6452(3) 0.0430(10) Uani 1 1 d . . . . .
H23 H -0.2061 0.5709 0.6912 0.052 Uiso 1 1 calc R U . . .
C24 C -0.2272(3) 0.5904(4) 0.5563(3) 0.0449(10) Uani 1 1 d . . . . .
H24 H -0.2917 0.5846 0.5416 0.054 Uiso 1 1 calc R U . . .
C25 C -0.1840(3) 0.6085(3) 0.4889(3) 0.0405(9) Uani 1 1 d . . . . .
H25 H -0.2195 0.6165 0.4286 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0888(3) 0.6151(3) 0.5084(3) 0.0382(9) Uani 1 1 d . . . . .
H26 H -0.0605 0.6284 0.4615 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0891(3) 0.3443(3) 0.7420(2) 0.0284(7) Uani 1 1 d . . . . .
C28 C 0.1609(3) 0.2851(3) 0.7233(3) 0.0329(8) Uani 1 1 d . . . . .
C29 C 0.1491(3) 0.1888(3) 0.6762(3) 0.0434(10) Uani 1 1 d . . . . .
C30 C 0.0609(3) 0.1461(3) 0.6445(3) 0.0456(10) Uani 1 1 d . . . . .
C31 C -0.0133(3) 0.2001(3) 0.6617(3) 0.0385(9) Uani 1 1 d . . . . .
C32 C 0.0019(3) 0.2966(3) 0.7091(2) 0.0323(8) Uani 1 1 d . . . . .
N1 N 0.1237(2) 0.6175(3) 0.9017(2) 0.0316(7) Uani 1 1 d . . . . .
N2 N 0.1263(2) 0.5697(3) 0.6953(2) 0.0329(7) Uani 1 1 d . . . . .
F1 F 0.24980(15) 0.32230(19) 0.75260(17) 0.0430(5) Uani 1 1 d . . . . .
F2 F 0.2216(2) 0.1362(2) 0.6589(2) 0.0684(8) Uani 1 1 d . . . . .
F3 F 0.0483(2) 0.0523(2) 0.5967(2) 0.0677(8) Uani 1 1 d . . . . .
F4 F -0.09946(18) 0.1591(2) 0.63032(18) 0.0539(7) Uani 1 1 d . . . . .
F5 F -0.07421(16) 0.3448(2) 0.72477(17) 0.0465(6) Uani 1 1 d . . . . .
S1 S 0.13963(8) 0.69114(11) 1.06490(7) 0.0535(3) Uani 1 1 d . . . . .
S2 S 0.11848(8) 0.66187(9) 0.53993(7) 0.0430(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C27 2.005(4) . ?
Pt1 C9 2.007(3) . ?
Pt1 N1 2.101(3) . ?
Pt1 N2 2.152(3) . ?
C1 N1 1.394(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.410(5) . ?
C2 C3 1.381(6) . ?
C2 H2 0.93 . ?
C3 C4 1.394(7) . ?
C3 H3 0.93 . ?
C4 C5 1.365(8) . ?
C4 H4 0.93 . ?
C5 C6 1.394(7) . ?
C5 H5 0.93 . ?
C6 S1 1.730(5) . ?
C7 N1 1.332(5) . ?
C7 C8 1.437(6) . ?
C7 S1 1.727(4) . ?
C8 C13 1.403(5) . ?
C8 C9 1.408(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.396(5) . ?
C10 H10 0.93 . ?
C11 C12 1.378(7) . ?
C11 H11 0.93 . ?
C12 C13 1.367(7) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C19 1.369(6) . ?
C14 C15 1.379(6) . ?
C14 N2 1.434(5) . ?
C15 C16 1.373(6) . ?
C15 H15 0.93 . ?
C16 C17 1.414(7) . ?
C16 H16 0.93 . ?
C17 C18 1.390(7) . ?
C17 H17 0.93 . ?
C18 C19 1.381(6) . ?
C18 H18 0.93 . ?
C19 S2 1.751(4) . ?
C20 N2 1.299(5) . ?
C20 C21 1.467(5) . ?
C20 S2 1.737(4) . ?
C21 C22 1.396(5) . ?
C21 C26 1.426(5) . ?
C22 C23 1.380(6) . ?
C22 H22 0.93 . ?
C23 C24 1.363(6) . ?
C23 H23 0.93 . ?
C24 C25 1.359(6) . ?
C24 H24 0.93 . ?
C25 C26 1.372(6) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C28 1.384(5) . ?
C27 C32 1.392(5) . ?
C28 F1 1.360(4) . ?
C28 C29 1.372(6) . ?
C29 F2 1.345(5) . ?
C29 C30 1.378(6) . ?
C30 F3 1.349(5) . ?
C30 C31 1.375(6) . ?
C31 F4 1.344(5) . ?
C31 C32 1.376(6) . ?
C32 F5 1.356(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
C27 Pt1 C9 91.20(15) . . ?
C27 Pt1 N1 172.42(13) . . ?
C9 Pt1 N1 81.37(15) . . ?
C27 Pt1 N2 90.65(12) . . ?
C9 Pt1 N2 173.28(13) . . ?
N1 Pt1 N2 96.90(12) . . ?
N1 C1 C2 127.6(4) . . ?
N1 C1 C6 112.9(4) . . ?
C2 C1 C6 119.5(4) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 S1 128.8(4) . . ?
C1 C6 S1 110.4(3) . . ?
N1 C7 C8 119.6(3) . . ?
N1 C7 S1 114.2(3) . . ?
C8 C7 S1 126.2(3) . . ?
C13 C8 C9 121.7(4) . . ?
C13 C8 C7 123.9(4) . . ?
C9 C8 C7 114.4(3) . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 Pt1 129.1(3) . . ?
C8 C9 Pt1 113.8(3) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
C19 C14 C15 121.0(4) . . ?
C19 C14 N2 114.5(3) . . ?
C15 C14 N2 124.5(4) . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120 . . ?
C17 C16 H16 120 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 S2 109.8(3) . . ?
C18 C19 S2 129.1(3) . . ?
N2 C20 C21 125.6(3) . . ?
N2 C20 S2 115.7(3) . . ?
C21 C20 S2 118.6(3) . . ?
C22 C21 C26 117.4(4) . . ?
C22 C21 C20 122.6(4) . . ?
C26 C21 C20 120.0(3) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120 . . ?
C21 C26 H26 120 . . ?
C28 C27 C32 113.8(3) . . ?
C28 C27 Pt1 123.6(3) . . ?
C32 C27 Pt1 122.5(3) . . ?
F1 C28 C29 116.1(3) . . ?
F1 C28 C27 119.7(3) . . ?
C29 C28 C27 124.2(4) . . ?
F2 C29 C28 121.3(4) . . ?
F2 C29 C30 119.2(4) . . ?
C28 C29 C30 119.4(4) . . ?
F3 C30 C31 120.8(4) . . ?
F3 C30 C29 119.9(4) . . ?
C31 C30 C29 119.3(4) . . ?
F4 C31 C30 119.5(4) . . ?
F4 C31 C32 121.2(4) . . ?
C30 C31 C32 119.2(4) . . ?
F5 C32 C31 116.1(3) . . ?
F5 C32 C27 119.8(3) . . ?
C31 C32 C27 124.0(4) . . ?
C7 N1 C1 112.3(3) . . ?
C7 N1 Pt1 110.9(3) . . ?
C1 N1 Pt1 136.8(3) . . ?
C20 N2 C14 110.4(3) . . ?
C20 N2 Pt1 133.1(3) . . ?
C14 N2 Pt1 116.3(2) . . ?
C7 S1 C6 90.1(2) . . ?
C20 S2 C19 89.47(19) . . ?


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1412697'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;

_audit_creation_date             2015-01-20T18:18:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C17 H12 F5 N O Pt S2'
_chemical_formula_weight         600.49

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7971(2)
_cell_length_b                   10.3253(5)
_cell_length_c                   12.4185(6)
_cell_angle_alpha                84.911(2)
_cell_angle_beta                 85.894(3)
_cell_angle_gamma                88.980(3)
_cell_volume                     865.84(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.0296
_exptl_absorpt_correction_T_max  0.0564

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.106105
_diffrn_orient_matrix_ub_12      0.068011
_diffrn_orient_matrix_ub_13      -0.006476
_diffrn_orient_matrix_ub_21      0.013727
_diffrn_orient_matrix_ub_22      -0.000459
_diffrn_orient_matrix_ub_23      -0.080679
_diffrn_orient_matrix_ub_31      -0.10155
_diffrn_orient_matrix_ub_32      -0.069496
_diffrn_orient_matrix_ub_33      0.004137
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_number            2795
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_full        24.711
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_reflns_Friedel_coverage         0
_reflns_number_total             2795
_reflns_number_gt                2772
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)²+0.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.072(5)
_refine_ls_number_reflns         2795
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.834
_refine_diff_density_min         -3.185
_refine_diff_density_rms         0.425

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.24127(3) 0.32205(2) 0.68818(2) 0.0193(3) Uani 1 1 d . . . . .
S1 S 0.3277(3) 0.2916(2) 0.33238(16) 0.0320(5) Uani 1 1 d . . . . .
O1 O -0.0200(9) 0.5017(6) 0.8466(5) 0.0360(13) Uani 1 1 d . . . . .
S2 S 0.1366(4) 0.4014(2) 0.84975(18) 0.0233(5) Uani 1 1 d . . . . .
N1 N 0.2200(9) 0.4957(7) 0.5879(5) 0.0214(14) Uani 1 1 d . . . . .
C1 C 0.3023(13) 0.2564(10) 0.5383(7) 0.0235(19) Uani 1 1 d . . . . .
C2 C 0.3285(12) 0.1318(8) 0.5005(6) 0.0316(17) Uani 1 1 d . . . . .
H2 H 0.3341 0.0553 0.5457 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3444(12) 0.1364(9) 0.3917(6) 0.0335(18) Uani 1 1 d . . . . .
H3 H 0.3624 0.0635 0.3531 0.04 Uiso 1 1 calc R U . . .
C4 C 0.2974(11) 0.3500(8) 0.4598(6) 0.0218(15) Uani 1 1 d . . . . .
C5 C 0.2574(10) 0.4839(8) 0.4798(7) 0.0281(17) Uani 1 1 d . . . . .
C6 C 0.2585(11) 0.5903(8) 0.4048(7) 0.0272(17) Uani 1 1 d . . . . .
H6 H 0.2876 0.5799 0.3317 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2157(11) 0.7139(8) 0.4384(7) 0.0287(17) Uani 1 1 d . . . . .
H7 H 0.2113 0.7868 0.3889 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1800(13) 0.7230(9) 0.5491(8) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.1562 0.8039 0.5753 0.04 Uiso 1 1 calc R U . . .
C9 C 0.1797(12) 0.6163(7) 0.6181(7) 0.0280(17) Uani 1 1 d . . . . .
H9 H 0.15 0.6256 0.6914 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3043(17) 0.1469(10) 0.7620(8) 0.0324(8) Uani 1 1 d . . . . .
C11 C 0.1866(15) 0.0383(8) 0.7645(6) 0.0324(8) Uani 1 1 d . . . . .
C12 C 0.2353(15) -0.0830(9) 0.8128(7) 0.0324(8) Uani 1 1 d . . . . .
C13 C 0.4094(14) -0.0987(8) 0.8646(6) 0.0324(8) Uani 1 1 d . . . . .
C14 C 0.5341(14) 0.0048(8) 0.8642(6) 0.0324(8) Uani 1 1 d . . . . .
C15 C 0.4809(13) 0.1223(7) 0.8134(6) 0.0324(8) Uani 1 1 d . . . . .
C16 C 0.3369(14) 0.4656(9) 0.9136(7) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.4423 0.4026 0.9171 0.06 Uiso 1 1 calc R U . . .
H16B H 0.3831 0.5436 0.8724 0.06 Uiso 1 1 calc R U . . .
H16C H 0.2927 0.4852 0.9856 0.06 Uiso 1 1 calc R U . . .
C17 C 0.0576(16) 0.2765(9) 0.9527(7) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.1564 0.209 0.9572 0.06 Uiso 1 1 calc R U . . .
H17B H 0.0382 0.3129 1.0212 0.06 Uiso 1 1 calc R U . . .
H17C H -0.0641 0.2408 0.9348 0.06 Uiso 1 1 calc R U . . .
F1 F 0.0123(8) 0.0488(5) 0.7179(4) 0.0448(12) Uani 1 1 d . . . . .
F2 F 0.1075(10) -0.1831(5) 0.8142(5) 0.0548(16) Uani 1 1 d . . . . .
F3 F 0.4535(12) -0.2159(5) 0.9148(5) 0.065(2) Uani 1 1 d . . . . .
F4 F 0.7064(9) -0.0117(6) 0.9102(4) 0.0493(15) Uani 1 1 d . . . . .
F5 F 0.6096(7) 0.2202(5) 0.8166(4) 0.0359(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C10 2.007(10) . ?
Pt1 C1 2.049(9) . ?
Pt1 N1 2.099(7) . ?
Pt1 S2 2.296(2) . ?
S1 C3 1.708(9) . ?
S1 C4 1.740(7) . ?
O1 S2 1.472(6) . ?
S2 C16 1.789(9) . ?
S2 C17 1.795(9) . ?
N1 C9 1.350(11) . ?
N1 C5 1.365(11) . ?
C1 C4 1.312(13) . ?
C1 C2 1.412(12) . ?
C2 C3 1.345(11) . ?
C2 H2 0.93 . ?
C3 H3 0.93 . ?
C4 C5 1.444(11) . ?
C5 C6 1.376(13) . ?
C6 C7 1.397(12) . ?
C6 H6 0.93 . ?
C7 C8 1.390(13) . ?
C7 H7 0.93 . ?
C8 C9 1.334(13) . ?
C8 H8 0.93 . ?
C9 H9 0.93 . ?
C10 C11 1.386(15) . ?
C10 C15 1.408(14) . ?
C11 F1 1.354(11) . ?
C11 C12 1.385(12) . ?
C12 F2 1.359(12) . ?
C12 C13 1.387(13) . ?
C13 F3 1.350(10) . ?
C13 C14 1.375(13) . ?
C14 F4 1.341(11) . ?
C14 C15 1.372(11) . ?
C15 F5 1.354(10) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?

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
C10 Pt1 C1 91.5(4) . . ?
C10 Pt1 N1 168.6(3) . . ?
C1 Pt1 N1 79.0(3) . . ?
C10 Pt1 S2 92.0(3) . . ?
C1 Pt1 S2 173.3(3) . . ?
N1 Pt1 S2 98.09(18) . . ?
C3 S1 C4 90.0(4) . . ?
O1 S2 C16 107.1(4) . . ?
O1 S2 C17 107.0(4) . . ?
C16 S2 C17 99.5(5) . . ?
O1 S2 Pt1 116.9(3) . . ?
C16 S2 Pt1 111.5(3) . . ?
C17 S2 Pt1 113.1(3) . . ?
C9 N1 C5 117.1(7) . . ?
C9 N1 Pt1 127.8(6) . . ?
C5 N1 Pt1 115.1(5) . . ?
C4 C1 C2 113.1(8) . . ?
C4 C1 Pt1 112.5(7) . . ?
C2 C1 Pt1 134.0(7) . . ?
C3 C2 C1 112.3(8) . . ?
C3 C2 H2 123.8 . . ?
C1 C2 H2 123.8 . . ?
C2 C3 S1 112.3(6) . . ?
C2 C3 H3 123.8 . . ?
S1 C3 H3 123.8 . . ?
C1 C4 C5 122.5(7) . . ?
C1 C4 S1 112.2(6) . . ?
C5 C4 S1 125.2(6) . . ?
N1 C5 C6 121.6(8) . . ?
N1 C5 C4 110.9(7) . . ?
C6 C5 C4 127.5(8) . . ?
C5 C6 C7 120.0(8) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C8 C7 C6 117.0(7) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 N1 123.8(8) . . ?
C8 C9 H9 118.1 . . ?
N1 C9 H9 118.1 . . ?
C11 C10 C15 113.4(8) . . ?
C11 C10 Pt1 124.7(8) . . ?
C15 C10 Pt1 121.9(8) . . ?
F1 C11 C10 119.3(8) . . ?
F1 C11 C12 116.7(8) . . ?
C10 C11 C12 124.0(10) . . ?
F2 C12 C13 120.8(8) . . ?
F2 C12 C11 119.8(9) . . ?
C13 C12 C11 119.2(9) . . ?
F3 C13 C14 121.0(8) . . ?
F3 C13 C12 119.2(9) . . ?
C14 C13 C12 119.7(8) . . ?
F4 C14 C15 121.5(8) . . ?
F4 C14 C13 119.8(7) . . ?
C15 C14 C13 118.7(8) . . ?
F5 C15 C14 115.6(8) . . ?
F5 C15 C10 119.5(7) . . ?
C14 C15 C10 124.9(9) . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1412698'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;

_audit_creation_date             2015-03-23T18:29:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H14 F5 N O Pt S2'
_chemical_formula_sum            'C21 H14 F5 N O Pt S2'
_chemical_formula_weight         650.54

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5475(2)
_cell_length_b                   11.4335(5)
_cell_length_c                   11.8516(5)
_cell_angle_alpha                99.861(2)
_cell_angle_beta                 98.362(2)
_cell_angle_gamma                91.328(3)
_cell_volume                     995.69(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    1143
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.316
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
'Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56'
_exptl_absorpt_correction_T_min  0.1236
_exptl_absorpt_correction_T_max  0.2306

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.050511
_diffrn_orient_matrix_ub_12      0.064792
_diffrn_orient_matrix_ub_13      -0.034693
_diffrn_orient_matrix_ub_21      -0.124076
_diffrn_orient_matrix_ub_22      0.019018
_diffrn_orient_matrix_ub_23      -0.031628
_diffrn_orient_matrix_ub_31      -0.005625
_diffrn_orient_matrix_ub_32      0.057796
_diffrn_orient_matrix_ub_33      0.072824
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_number            10535
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         24.707
_diffrn_reflns_theta_full        24.707
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_reflns_Friedel_coverage         0
_reflns_number_total             3284
_reflns_number_gt                3217
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+0.2659P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3284
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.768
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.215

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.79216(2) 0.31143(2) 0.34168(2) 0.01355(13) Uani 1 1 d . . . . .
C1 C 0.8325(6) 0.4190(4) 0.6231(4) 0.0151(9) Uani 1 1 d . . . . .
C2 C 0.9082(7) 0.3246(4) 0.6718(4) 0.0215(10) Uani 1 1 d . . . . .
H2 H 0.9466 0.2589 0.6255 0.026 Uiso 1 1 calc R U . . .
C3 C 0.9243(8) 0.3321(5) 0.7912(5) 0.0245(12) Uani 1 1 d . . . . .
H3 H 0.9747 0.2705 0.8249 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8661(8) 0.4306(5) 0.8622(5) 0.0272(12) Uani 1 1 d . . . . .
H4 H 0.8735 0.4319 0.9414 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7989(7) 0.5242(5) 0.8155(4) 0.0238(11) Uani 1 1 d . . . . .
H5 H 0.7645 0.5907 0.8627 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7825(8) 0.5191(5) 0.6967(5) 0.0205(12) Uani 1 1 d . . . . .
C7 C 0.7358(7) 0.5304(4) 0.4903(4) 0.0171(10) Uani 1 1 d . . . . .
C8 C 0.6921(7) 0.5574(4) 0.3752(5) 0.0177(10) Uani 1 1 d . . . . .
C9 C 0.7147(9) 0.4640(5) 0.2852(5) 0.0204(12) Uani 1 1 d . . . . .
C10 C 0.6823(7) 0.4870(5) 0.1736(4) 0.0231(11) Uani 1 1 d . . . . .
H10 H 0.702 0.4286 0.1124 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6207(7) 0.5960(5) 0.1506(5) 0.0255(12) Uani 1 1 d . . . . .
H11 H 0.5934 0.6079 0.0745 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5999(8) 0.6872(5) 0.2416(5) 0.0268(12) Uani 1 1 d . . . . .
H12 H 0.5628 0.7608 0.2267 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6350(7) 0.6670(4) 0.3538(5) 0.0228(11) Uani 1 1 d . . . . .
H13 H 0.6203 0.7268 0.4151 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7481(8) 0.2250(5) 0.1766(5) 0.0165(11) Uani 1 1 d . . . . .
C15 C 0.8838(7) 0.1899(4) 0.1120(4) 0.0176(10) Uani 1 1 d . . . . .
C16 C 0.8540(8) 0.1346(5) -0.0032(5) 0.0216(12) Uani 1 1 d . . . . .
C17 C 0.6782(8) 0.1115(4) -0.0597(4) 0.0228(11) Uani 1 1 d . . . . .
C18 C 0.5411(7) 0.1449(4) 0.0004(4) 0.0212(11) Uani 1 1 d . . . . .
C19 C 0.5782(7) 0.1993(4) 0.1158(4) 0.0192(11) Uani 1 1 d . . . . .
C20 C 0.8736(10) 0.0109(5) 0.2942(5) 0.0345(15) Uani 1 1 d . . . . .
H20A H 0.7641 0.0054 0.2406 0.052 Uiso 1 1 calc R U . . .
H20B H 0.9737 0.0188 0.2541 0.052 Uiso 1 1 calc R U . . .
H20C H 0.883 -0.0596 0.3282 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6967(8) 0.0863(5) 0.4719(5) 0.0311(13) Uani 1 1 d . . . . .
H21A H 0.5847 0.0859 0.4216 0.047 Uiso 1 1 calc R U . . .
H21B H 0.718 0.0074 0.4862 0.047 Uiso 1 1 calc R U . . .
H21C H 0.6921 0.1386 0.5439 0.047 Uiso 1 1 calc R U . . .
F1 F 1.0592(4) 0.2053(3) 0.1623(3) 0.0260(7) Uani 1 1 d . . . . .
F2 F 0.9907(5) 0.1012(3) -0.0596(3) 0.0310(7) Uani 1 1 d . . . . .
F3 F 0.6473(5) 0.0590(3) -0.1708(2) 0.0350(8) Uani 1 1 d . . . . .
F4 F 0.3710(5) 0.1244(3) -0.0528(3) 0.0318(8) Uani 1 1 d . . . . .
F5 F 0.4351(4) 0.2276(3) 0.1693(3) 0.0271(7) Uani 1 1 d . . . . .
N1 N 0.8006(6) 0.4274(4) 0.5043(4) 0.0178(10) Uani 1 1 d . . . . .
O1 O 1.0454(5) 0.1376(3) 0.4822(3) 0.0224(7) Uani 1 1 d . . . . .
S1 S 0.70720(17) 0.62561(10) 0.61493(10) 0.0202(3) Uani 1 1 d . . . . .
S2 S 0.8734(2) 0.13690(12) 0.40491(12) 0.0167(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C14 2.012(5) . ?
Pt1 C9 2.041(6) . ?
Pt1 N1 2.136(4) . ?
Pt1 S2 2.3140(13) . ?
C1 C2 1.403(7) . ?
C1 N1 1.414(6) . ?
C1 C6 1.411(7) . ?
C2 C3 1.390(7) . ?
C2 H2 0.93 . ?
C3 C4 1.405(7) . ?
C3 H3 0.93 . ?
C4 C5 1.362(8) . ?
C4 H4 0.93 . ?
C5 C6 1.386(8) . ?
C5 H5 0.93 . ?
C6 S1 1.738(6) . ?
C7 N1 1.312(7) . ?
C7 C8 1.443(7) . ?
C7 S1 1.722(5) . ?
C8 C13 1.386(7) . ?
C8 C9 1.408(8) . ?
C9 C10 1.380(8) . ?
C10 C11 1.397(7) . ?
C10 H10 0.93 . ?
C11 C12 1.395(8) . ?
C11 H11 0.93 . ?
C12 C13 1.377(8) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C19 1.375(8) . ?
C14 C15 1.391(7) . ?
C15 F1 1.365(6) . ?
C15 C16 1.387(8) . ?
C16 F2 1.338(6) . ?
C16 C17 1.394(9) . ?
C17 F3 1.334(6) . ?
C17 C18 1.366(8) . ?
C18 F4 1.342(6) . ?
C18 C19 1.388(7) . ?
C19 F5 1.348(6) . ?
C20 S2 1.775(5) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 S2 1.781(6) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
O1 S2 1.475(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
C14 Pt1 C9 89.3(2) . . ?
C14 Pt1 N1 168.34(19) . . ?
C9 Pt1 N1 80.1(2) . . ?
C14 Pt1 S2 90.37(15) . . ?
C9 Pt1 S2 178.72(16) . . ?
N1 Pt1 S2 100.14(12) . . ?
C2 C1 N1 127.0(4) . . ?
C2 C1 C6 119.2(4) . . ?
N1 C1 C6 113.8(4) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 S1 129.1(5) . . ?
C1 C6 S1 109.4(4) . . ?
N1 C7 C8 119.8(4) . . ?
N1 C7 S1 116.1(4) . . ?
C8 C7 S1 124.1(4) . . ?
C13 C8 C9 122.0(5) . . ?
C13 C8 C7 123.2(5) . . ?
C9 C8 C7 114.7(5) . . ?
C10 C9 C8 117.0(5) . . ?
C10 C9 Pt1 129.5(4) . . ?
C8 C9 Pt1 113.5(4) . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C8 120.0(5) . . ?
C12 C13 H13 120 . . ?
C8 C13 H13 120 . . ?
C19 C14 C15 113.8(5) . . ?
C19 C14 Pt1 122.2(4) . . ?
C15 C14 Pt1 123.9(4) . . ?
F1 C15 C16 115.5(4) . . ?
F1 C15 C14 120.4(4) . . ?
C16 C15 C14 124.1(5) . . ?
F2 C16 C15 121.0(5) . . ?
F2 C16 C17 119.8(5) . . ?
C15 C16 C17 119.1(5) . . ?
F3 C17 C18 121.5(5) . . ?
F3 C17 C16 119.9(5) . . ?
C18 C17 C16 118.6(5) . . ?
F4 C18 C19 120.5(5) . . ?
F4 C18 C17 119.6(5) . . ?
C19 C18 C17 120.0(5) . . ?
F5 C19 C14 119.5(4) . . ?
F5 C19 C18 116.2(5) . . ?
C14 C19 C18 124.3(5) . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 N1 C1 110.6(4) . . ?
C7 N1 Pt1 111.2(3) . . ?
C1 N1 Pt1 137.4(3) . . ?
C7 S1 C6 90.0(3) . . ?
O1 S2 C20 105.3(3) . . ?
O1 S2 C21 109.4(3) . . ?
C20 S2 C21 98.1(3) . . ?
O1 S2 Pt1 118.23(15) . . ?
C20 S2 Pt1 115.5(2) . . ?
C21 S2 Pt1 108.3(2) . . ?



# END of CIF
_exptl_crystal_preparation       Luminescent
