# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_i15164
_database_code_depnum_ccdc_archive 'CCDC 1044625'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H16 F2 N4 O Pt'
_chemical_formula_sum            'C21 H16 F2 N4 O Pt'
_chemical_formula_weight         573.47

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

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

_cell_length_a                   12.2637(4)
_cell_length_b                   20.2483(7)
_cell_length_c                   6.9828(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.168(2)
_cell_angle_gamma                90
_cell_volume                     1732.72(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.13

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1096
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.9705
_shelx_estimated_absorpt_T_min   0.194
_shelx_estimated_absorpt_T_max   0.854

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

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_number            48805
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             3543
_reflns_number_gt                3240
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0122P)²+4.2445P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3543
_refine_ls_number_parameters     264
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.046
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.31435(2) 0.13352(2) 0.23740(2) 0.01312(5) Uani 1 d . .
F1 F 0.64840(17) 0.28177(10) -0.0085(3) 0.0209(5) Uani 1 d . .
F2 F 0.72115(18) 0.06269(11) 0.1610(3) 0.0268(5) Uani 1 d . .
O1 O 0.15978(19) 0.10008(12) 0.3018(3) 0.0174(5) Uani 1 d . .
N1 N 0.2359(2) 0.22116(14) 0.2575(4) 0.0145(6) Uani 1 d . .
N6 N -0.0493(2) 0.25901(15) 0.3669(4) 0.0176(6) Uani 1 d . .
N11 N 0.0425(3) 0.39122(15) 0.3229(4) 0.0192(6) Uani 1 d . .
N14 N 0.3823(2) 0.04398(14) 0.2527(4) 0.0162(6) Uani 1 d . .
C2 C 0.1273(3) 0.21515(17) 0.2954(5) 0.0140(7) Uani 1 d . .
C3 C 0.0904(3) 0.14881(17) 0.3177(5) 0.0148(7) Uani 1 d . .
C4 C -0.0189(3) 0.14104(18) 0.3581(5) 0.0198(8) Uani 1 d . .
H4 H -0.0497 0.0982 0.3692 0.024 Uiso 1 calc . .
C5 C -0.0825(3) 0.19720(18) 0.3821(5) 0.0197(8) Uani 1 d . .
H5 H -0.1565 0.1905 0.4122 0.024 Uiso 1 calc . .
C7 C 0.0564(3) 0.26866(17) 0.3219(4) 0.0148(7) Uani 1 d . .
C8 C 0.1009(3) 0.33456(17) 0.3045(5) 0.0159(7) Uani 1 d . .
C9 C 0.2123(3) 0.33808(17) 0.2742(5) 0.0168(7) Uani 1 d . .
H9 H 0.246 0.3802 0.2676 0.02 Uiso 1 calc . .
C10 C 0.2751(3) 0.28267(17) 0.2534(5) 0.0158(7) Uani 1 d . .
H10 H 0.3508 0.2884 0.235 0.019 Uiso 1 calc . .
C12 C -0.0748(3) 0.3967(2) 0.3251(7) 0.0312(9) Uani 1 d . .
H12A H -0.0988 0.4352 0.2494 0.047 Uiso 1 calc . .
H12B H -0.0972 0.402 0.4575 0.047 Uiso 1 calc . .
H12C H -0.1082 0.3567 0.27 0.047 Uiso 1 calc . .
C13 C 0.1006(3) 0.45395(18) 0.3185(6) 0.0279(9) Uani 1 d . .
H13A H 0.1326 0.4596 0.1931 0.042 Uiso 1 calc . .
H13B H 0.1586 0.4543 0.419 0.042 Uiso 1 calc . .
H13C H 0.0495 0.4902 0.3405 0.042 Uiso 1 calc . .
C15 C 0.3237(3) -0.00960(17) 0.2979(5) 0.0185(7) Uani 1 d . .
H15 H 0.2471 -0.0053 0.3103 0.022 Uiso 1 calc . .
C16 C 0.3716(3) -0.07042(18) 0.3265(5) 0.0228(8) Uani 1 d . .
H16 H 0.329 -0.1077 0.3587 0.027 Uiso 1 calc . .
C17 C 0.4836(3) -0.07625(18) 0.3076(5) 0.0227(8) Uani 1 d . .
H17 H 0.5188 -0.1176 0.3276 0.027 Uiso 1 calc . .
C18 C 0.5430(3) -0.02127(17) 0.2593(5) 0.0191(7) Uani 1 d . .
H18 H 0.6194 -0.025 0.2439 0.023 Uiso 1 calc . .
C19 C 0.4919(3) 0.03962(17) 0.2331(5) 0.0164(7) Uani 1 d . .
C20 C 0.5400(3) 0.10292(17) 0.1800(5) 0.0154(7) Uani 1 d . .
C21 C 0.4643(3) 0.15640(17) 0.1616(5) 0.0135(7) Uani 1 d . .
C22 C 0.5036(3) 0.21554(17) 0.0863(5) 0.0155(7) Uani 1 d . .
H22 H 0.4549 0.2511 0.0597 0.019 Uiso 1 calc . .
C23 C 0.6121(3) 0.22214(17) 0.0509(5) 0.0163(7) Uani 1 d . .
C24 C 0.6881(3) 0.17245(18) 0.0743(5) 0.0183(7) Uani 1 d . .
H24 H 0.7628 0.1786 0.0479 0.022 Uiso 1 calc . .
C25 C 0.6483(3) 0.11334(17) 0.1385(5) 0.0168(7) Uani 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 C21 1.988(3) . ?
Pt1 N14 1.996(3) . ?
Pt1 N1 2.026(3) . ?
Pt1 O1 2.078(2) . ?
F1 C23 1.357(4) . ?
F2 C25 1.365(4) . ?
O1 C3 1.311(4) . ?
N1 C10 1.335(4) . ?
N1 C2 1.373(4) . ?
N6 C5 1.321(5) . ?
N6 C7 1.360(5) . ?
N11 C8 1.361(5) . ?
N11 C12 1.444(5) . ?
N11 C13 1.457(5) . ?
N14 C15 1.345(5) . ?
N14 C19 1.359(5) . ?
C2 C7 1.406(5) . ?
C2 C3 1.428(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C7 C8 1.448(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.371(5) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C15 C16 1.376(5) . ?
C15 H15 0.95 . ?
C16 C17 1.389(6) . ?
C16 H16 0.95 . ?
C17 C18 1.379(5) . ?
C17 H17 0.95 . ?
C18 C19 1.392(5) . ?
C18 H18 0.95 . ?
C19 C20 1.465(5) . ?
C20 C25 1.386(5) . ?
C20 C21 1.429(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.369(5) . ?
C22 H22 0.95 . ?
C23 C24 1.377(5) . ?
C24 C25 1.374(5) . ?
C24 H24 0.95 . ?

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
C21 Pt1 N14 80.65(13) . . ?
C21 Pt1 N1 105.12(13) . . ?
N14 Pt1 N1 171.90(11) . . ?
C21 Pt1 O1 173.90(12) . . ?
N14 Pt1 O1 94.28(11) . . ?
N1 Pt1 O1 80.27(11) . . ?
C3 O1 Pt1 111.9(2) . . ?
C10 N1 C2 116.0(3) . . ?
C10 N1 Pt1 130.0(3) . . ?
C2 N1 Pt1 113.7(2) . . ?
C5 N6 C7 117.0(3) . . ?
C8 N11 C12 126.4(3) . . ?
C8 N11 C13 118.3(3) . . ?
C12 N11 C13 114.9(3) . . ?
C15 N14 C19 120.7(3) . . ?
C15 N14 Pt1 121.3(3) . . ?
C19 N14 Pt1 117.8(2) . . ?
N1 C2 C7 124.5(3) . . ?
N1 C2 C3 114.8(3) . . ?
C7 C2 C3 120.7(3) . . ?
O1 C3 C4 124.5(3) . . ?
O1 C3 C2 119.3(3) . . ?
C4 C3 C2 116.2(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N6 C5 C4 126.1(3) . . ?
N6 C5 H5 117 . . ?
C4 C5 H5 117 . . ?
N6 C7 C2 121.3(3) . . ?
N6 C7 C8 121.2(3) . . ?
C2 C7 C8 117.5(3) . . ?
N11 C8 C9 119.6(3) . . ?
N11 C8 C7 124.6(3) . . ?
C9 C8 C7 115.8(3) . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
N1 C10 C9 123.9(3) . . ?
N1 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N14 C15 C16 121.8(4) . . ?
N14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N14 C19 C18 119.1(3) . . ?
N14 C19 C20 112.2(3) . . ?
C18 C19 C20 128.6(3) . . ?
C25 C20 C21 119.4(3) . . ?
C25 C20 C19 125.8(3) . . ?
C21 C20 C19 114.8(3) . . ?
C22 C21 C20 116.7(3) . . ?
C22 C21 Pt1 129.4(3) . . ?
C20 C21 Pt1 113.8(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
F1 C23 C22 118.3(3) . . ?
F1 C23 C24 117.3(3) . . ?
C22 C23 C24 124.4(3) . . ?
C25 C24 C23 115.4(3) . . ?
C25 C24 H24 122.3 . . ?
C23 C24 H24 122.3 . . ?
F2 C25 C24 117.0(3) . . ?
F2 C25 C20 119.3(3) . . ?
C24 C25 C20 123.7(3) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_i15265
_database_code_depnum_ccdc_archive 'CCDC 1044626'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H22 F2 N4 O3 Pt'
_chemical_formula_sum            'C32 H22 F2 N4 O3 Pt'
_chemical_formula_weight         743.62

#----------------------------------------------------------------------------#
#                   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                   7.1554(6)
_cell_length_b                   12.9732(12)
_cell_length_c                   14.4038(13)
_cell_angle_alpha                89.276(6)
_cell_angle_beta                 82.908(5)
_cell_angle_gamma                74.477(5)
_cell_volume                     1278.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.13

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

_exptl_crystal_description       niddle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             724
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    5.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_T_max  0.9705

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

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_number            57738
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             5635
_reflns_number_gt                5112
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+0.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.044
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.62329(2) 0.81017(2) 0.51261(2) 0.01040(4) Uani 1 d . .
F1 F 1.2126(2) 0.77958(14) 0.70218(12) 0.0209(4) Uani 1 d . .
F2 F 1.3104(2) 0.50318(14) 0.48229(13) 0.0240(4) Uani 1 d . .
O1 O 0.3332(3) 0.89340(15) 0.50162(13) 0.0137(4) Uani 1 d . .
O2 O 0.2728(3) 0.55771(16) -0.00174(14) 0.0179(5) Uani 1 d . .
O3 O -0.0936(3) 0.8051(2) 0.12732(17) 0.0287(6) Uani 1 d . .
H3A H 0.000(5) 0.783(2) 0.163(3) 0.043 Uiso 1 calc . .
N1 N 0.5921(3) 0.74609(18) 0.38910(16) 0.0107(5) Uani 1 d . .
N5 N 0.1530(3) 0.77941(19) 0.26849(16) 0.0134(5) Uani 1 d . .
N11 N 0.4286(3) 0.62735(19) 0.14829(16) 0.0126(5) Uani 1 d . .
N25 N 0.6351(3) 0.88740(18) 0.62956(16) 0.0114(5) Uani 1 d . .
C2 C 0.7244(4) 0.6829(2) 0.3264(2) 0.0147(6) Uani 1 d . .
H2 H 0.8576 0.6637 0.337 0.018 Uiso 1 calc . .
C3 C 0.6738(4) 0.6437(2) 0.2452(2) 0.0152(6) Uani 1 d . .
H3 H 0.7725 0.5981 0.2027 0.018 Uiso 1 calc . .
C4 C 0.4847(4) 0.6705(2) 0.22679(19) 0.0122(6) Uani 1 d . .
C6 C 0.0326(4) 0.8510(2) 0.3289(2) 0.0139(6) Uani 1 d . .
H6 H -0.0991 0.876 0.3164 0.017 Uiso 1 calc . .
C7 C 0.0795(4) 0.8926(2) 0.4082(2) 0.0136(6) Uani 1 d . .
H7 H -0.0176 0.944 0.4467 0.016 Uiso 1 calc . .
C8 C 0.2686(4) 0.8589(2) 0.43122(19) 0.0113(6) Uani 1 d . .
C9 C 0.4022(4) 0.7791(2) 0.36881(19) 0.0101(6) Uani 1 d . .
C10 C 0.3405(4) 0.7444(2) 0.28908(19) 0.0123(6) Uani 1 d . .
C12 C 0.5119(4) 0.7663(2) 0.0472(2) 0.0163(6) Uani 1 d . .
H12 H 0.5703 0.7903 0.0954 0.02 Uiso 1 calc . .
C13 C 0.5087(5) 0.8161(3) -0.0388(2) 0.0212(7) Uani 1 d . .
H13 H 0.5633 0.8752 -0.0485 0.025 Uiso 1 calc . .
C14 C 0.4272(5) 0.7809(3) -0.1104(2) 0.0214(7) Uani 1 d . .
H14 H 0.4264 0.8151 -0.1691 0.026 Uiso 1 calc . .
C15 C 0.3466(4) 0.6949(2) -0.0954(2) 0.0181(7) Uani 1 d . .
H15 H 0.2907 0.6699 -0.1441 0.022 Uiso 1 calc . .
C17 C 0.1377(4) 0.4432(2) 0.0977(2) 0.0178(7) Uani 1 d . .
H17 H 0.089 0.4208 0.0452 0.021 Uiso 1 calc . .
C18 C 0.1066(4) 0.3992(2) 0.1842(2) 0.0200(7) Uani 1 d . .
H18 H 0.0377 0.3458 0.1913 0.024 Uiso 1 calc . .
C19 C 0.1764(5) 0.4335(3) 0.2603(2) 0.0222(7) Uani 1 d . .
H19 H 0.1532 0.4043 0.3201 0.027 Uiso 1 calc . .
C20 C 0.2801(4) 0.5101(2) 0.2498(2) 0.0176(7) Uani 1 d . .
H20 H 0.3279 0.5329 0.3024 0.021 Uiso 1 calc . .
C21 C 0.4291(4) 0.6811(2) 0.06210(19) 0.0130(6) Uani 1 d . .
C22 C 0.3476(4) 0.6460(2) -0.0101(2) 0.0152(6) Uani 1 d . .
C23 C 0.2398(4) 0.5200(2) 0.0879(2) 0.0148(6) Uani 1 d . .
C24 C 0.3142(4) 0.5537(2) 0.1632(2) 0.0137(6) Uani 1 d . .
C26 C 0.8097(4) 0.8645(2) 0.66521(19) 0.0124(6) Uani 1 d . .
C27 C 0.8266(4) 0.9185(2) 0.7451(2) 0.0151(6) Uani 1 d . .
H27 H 0.9474 0.9024 0.7704 0.018 Uiso 1 calc . .
C28 C 0.6673(4) 0.9958(2) 0.7876(2) 0.0167(7) Uani 1 d . .
H28 H 0.6781 1.0331 0.8422 0.02 Uiso 1 calc . .
C29 C 0.4913(4) 1.0187(2) 0.7502(2) 0.0160(6) Uani 1 d . .
H29 H 0.3805 1.0716 0.7786 0.019 Uiso 1 calc . .
C30 C 0.4806(4) 0.9633(2) 0.6709(2) 0.0140(6) Uani 1 d . .
H30 H 0.3609 0.9791 0.6447 0.017 Uiso 1 calc . .
C31 C 0.8909(4) 0.7321(2) 0.53782(19) 0.0117(6) Uani 1 d . .
C32 C 0.9569(4) 0.7774(2) 0.61254(19) 0.0115(6) Uani 1 d . .
C33 C 1.1449(4) 0.7335(2) 0.63426(19) 0.0143(6) Uani 1 d . .
C34 C 1.2702(4) 0.6429(2) 0.5908(2) 0.0177(7) Uani 1 d . .
H34 H 1.399 0.6141 0.6063 0.021 Uiso 1 calc . .
C35 C 1.1964(4) 0.5967(2) 0.5234(2) 0.0156(6) Uani 1 d . .
C36 C 1.0146(4) 0.6378(2) 0.49614(19) 0.0133(6) Uani 1 d . .
H36 H 0.9728 0.6021 0.4488 0.016 Uiso 1 calc . .
C37 C -0.0524(5) 0.8870(3) 0.0684(3) 0.0406(10) Uani 1 d . .
H37A H 0.0817 0.8629 0.0368 0.061 Uiso 1 calc . .
H37B H -0.0667 0.9516 0.1061 0.061 Uiso 1 calc . .
H37C H -0.144 0.903 0.0215 0.061 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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 1.987(3) . ?
Pt1 N25 1.993(2) . ?
Pt1 N1 2.035(2) . ?
Pt1 O1 2.0920(19) . ?
F1 C33 1.355(3) . ?
F2 C35 1.363(3) . ?
O1 C8 1.296(3) . ?
O2 C22 1.386(4) . ?
O2 C23 1.390(3) . ?
O3 C37 1.421(4) . ?
O3 H3A 0.88(4) . ?
N1 C2 1.332(3) . ?
N1 C9 1.378(3) . ?
N5 C6 1.330(3) . ?
N5 C10 1.364(4) . ?
N11 C24 1.415(4) . ?
N11 C4 1.415(4) . ?
N11 C21 1.416(4) . ?
N25 C30 1.348(3) . ?
N25 C26 1.367(4) . ?
C2 C3 1.406(4) . ?
C2 H2 0.95 . ?
C3 C4 1.363(4) . ?
C3 H3 0.95 . ?
C4 C10 1.432(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.95 . ?
C7 C8 1.387(4) . ?
C7 H7 0.95 . ?
C8 C9 1.441(4) . ?
C9 C10 1.401(4) . ?
C12 C13 1.389(4) . ?
C12 C21 1.390(4) . ?
C12 H12 0.95 . ?
C13 C14 1.384(4) . ?
C13 H13 0.95 . ?
C14 C15 1.390(4) . ?
C14 H14 0.95 . ?
C15 C22 1.375(4) . ?
C15 H15 0.95 . ?
C17 C23 1.381(4) . ?
C17 C18 1.381(4) . ?
C17 H17 0.95 . ?
C18 C19 1.385(4) . ?
C18 H18 0.95 . ?
C19 C20 1.387(4) . ?
C19 H19 0.95 . ?
C20 C24 1.384(4) . ?
C20 H20 0.95 . ?
C21 C22 1.390(4) . ?
C23 C24 1.389(4) . ?
C26 C27 1.389(4) . ?
C26 C32 1.466(4) . ?
C27 C28 1.383(4) . ?
C27 H27 0.95 . ?
C28 C29 1.388(4) . ?
C28 H28 0.95 . ?
C29 C30 1.377(4) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C36 1.395(4) . ?
C31 C32 1.420(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.377(4) . ?
C34 C35 1.374(4) . ?
C34 H34 0.95 . ?
C35 C36 1.371(4) . ?
C36 H36 0.95 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?

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 N25 80.78(10) . . ?
C31 Pt1 N1 104.45(10) . . ?
N25 Pt1 N1 173.92(9) . . ?
C31 Pt1 O1 173.86(9) . . ?
N25 Pt1 O1 94.20(8) . . ?
N1 Pt1 O1 80.77(8) . . ?
C8 O1 Pt1 111.82(16) . . ?
C22 O2 C23 117.1(2) . . ?
C37 O3 H3A 109.5 . . ?
C2 N1 C9 117.6(2) . . ?
C2 N1 Pt1 130.5(2) . . ?
C9 N1 Pt1 111.86(17) . . ?
C6 N5 C10 115.1(2) . . ?
C24 N11 C4 118.7(2) . . ?
C24 N11 C21 118.2(2) . . ?
C4 N11 C21 119.8(2) . . ?
C30 N25 C26 120.1(2) . . ?
C30 N25 Pt1 122.1(2) . . ?
C26 N25 Pt1 117.71(18) . . ?
N1 C2 C3 122.4(3) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 N11 121.7(2) . . ?
C3 C4 C10 118.6(3) . . ?
N11 C4 C10 119.8(2) . . ?
N5 C6 C7 126.6(3) . . ?
N5 C6 H6 116.7 . . ?
C7 C6 H6 116.7 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
O1 C8 C7 126.1(2) . . ?
O1 C8 C9 118.7(2) . . ?
C7 C8 C9 115.2(3) . . ?
N1 C9 C10 123.3(2) . . ?
N1 C9 C8 116.3(2) . . ?
C10 C9 C8 120.3(2) . . ?
N5 C10 C9 122.9(2) . . ?
N5 C10 C4 119.9(3) . . ?
C9 C10 C4 117.2(3) . . ?
C13 C12 C21 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C21 C12 H12 120.2 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C22 C15 C14 120.1(3) . . ?
C22 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C23 C17 C18 119.7(3) . . ?
C23 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C24 C20 C19 120.4(3) . . ?
C24 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C12 C21 C22 119.2(3) . . ?
C12 C21 N11 121.9(3) . . ?
C22 C21 N11 118.9(3) . . ?
C15 C22 O2 116.9(3) . . ?
C15 C22 C21 120.9(3) . . ?
O2 C22 C21 122.1(3) . . ?
C17 C23 C24 121.4(3) . . ?
C17 C23 O2 116.7(3) . . ?
C24 C23 O2 121.8(3) . . ?
C20 C24 C23 118.5(3) . . ?
C20 C24 N11 122.3(3) . . ?
C23 C24 N11 119.2(3) . . ?
N25 C26 C27 119.8(3) . . ?
N25 C26 C32 111.8(2) . . ?
C27 C26 C32 128.3(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
N25 C30 C29 121.9(3) . . ?
N25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C36 C31 C32 117.0(3) . . ?
C36 C31 Pt1 129.1(2) . . ?
C32 C31 Pt1 113.78(19) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 C26 125.2(3) . . ?
C31 C32 C26 115.2(2) . . ?
F1 C33 C34 116.7(3) . . ?
F1 C33 C32 119.9(3) . . ?
C34 C33 C32 123.4(3) . . ?
C35 C34 C33 115.4(3) . . ?
C35 C34 H34 122.3 . . ?
C33 C34 H34 122.3 . . ?
F2 C35 C36 118.0(3) . . ?
F2 C35 C34 117.7(3) . . ?
C36 C35 C34 124.2(3) . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
