# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_i17438
_database_code_depnum_ccdc_archive 'CCDC 2009562'
loop_
_audit_author_name
_audit_author_address
'Wen Yuh Sheng'
;X ray Lab, Institute of Chemistry, Academia Sinica
Taiwan
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;


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

_chemical_formula_moiety         'C27 H18 F3 N3 O3 Pt'
_chemical_formula_sum            'C27 H18 F3 N3 O3 Pt'
_chemical_formula_weight         684.53

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.0583(2)
_cell_length_b                   29.4421(9)
_cell_length_c                   21.6515(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4499.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    9257
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.17

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

_exptl_crystal_description       niddle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.105
-1 -1 0 0.127
1 1 0 0.114
0 -1 0 0.021
0 1 0 0.068
-1 -1 -1 0.128
1 1 1 0.118
0 1 1 0.063
-1 1 1 0.124
1 -1 -1 0.111
-1 0 -1 0.128
1 0 1 0.108
0 0 -1 0.031
0 0 1 0.039
-1 1 -1 0.122
0 1 -1 0.037


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

_exptl_absorpt_coefficient_mu    6.3
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_T_max  0.8596
_shelx_estimated_absorpt_T_min   0.288
_shelx_estimated_absorpt_T_max   0.639

#----------------------------------------------------------------------------#
#                   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_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_number            96170
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         27.122
_diffrn_reflns_theta_full        25.242
_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_Friedel_coverage         0
_reflns_number_total             4967
_reflns_number_gt                4501
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 740)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2014)'

#----------------------------------------------------------------------------#
#                   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)+(0.0198P)²+5.3374P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4967
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0436
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   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'

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 0.73206(2) 0.76071(2) 0.27028(2) 0.01613(4) Uani 1 1 d . . . . .
F1 F 0.7917(3) 0.90347(9) 0.48180(9) 0.0606(7) Uani 1 1 d . . . . .
F2 F 0.4966(3) 0.90793(6) 0.46966(8) 0.0414(4) Uani 1 1 d . . . . .
F3 F 0.6218(5) 0.84410(6) 0.48818(9) 0.0706(8) Uani 1 1 d . . . . .
O1 O 0.6997(3) 0.73000(6) 0.35668(8) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.7461(3) 0.55345(7) 0.22658(8) 0.0264(4) Uani 1 1 d . . . . .
O3 O 0.9364(3) 0.79867(6) 0.03169(8) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.7378(3) 0.69443(7) 0.24331(10) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.7480(3) 0.59043(8) 0.33859(10) 0.0228(5) Uani 1 1 d . . . . .
N3 N 0.7152(3) 0.82310(7) 0.30569(10) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.7394(3) 0.66567(9) 0.29363(11) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.7202(3) 0.68648(9) 0.35278(12) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.7214(4) 0.65715(9) 0.40322(12) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.711277 0.668708 0.444055 0.03 Uiso 1 1 calc R U . . .
C4 C 0.7374(4) 0.61092(10) 0.39302(13) 0.0265(6) Uani 1 1 d . . . . .
H4 H 0.741216 0.591976 0.42852 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7468(3) 0.61823(9) 0.28902(12) 0.0179(5) Uani 1 1 d . . . . .
C6 C 0.7456(3) 0.59928(9) 0.22830(11) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.7370(3) 0.62787(9) 0.17864(12) 0.0194(5) Uani 1 1 d . . . . .
H7 H 0.733857 0.615855 0.137931 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7328(3) 0.67491(9) 0.18795(12) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.726044 0.694008 0.152647 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7353(4) 0.53153(9) 0.16902(12) 0.0224(5) Uani 1 1 d . . . . .
C10 C 0.5625(4) 0.51512(9) 0.15015(13) 0.0268(6) Uani 1 1 d . . . . .
H10 H 0.452288 0.519201 0.174704 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5542(4) 0.49225(9) 0.09373(13) 0.0293(6) Uani 1 1 d . . . . .
H11 H 0.436564 0.480773 0.079246 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7149(4) 0.48626(9) 0.05910(13) 0.0286(6) Uani 1 1 d . . . . .
H12 H 0.70806 0.470711 0.020718 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8862(4) 0.50273(10) 0.07979(13) 0.0289(6) Uani 1 1 d . . . . .
H13 H 0.996781 0.498457 0.055457 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8992(4) 0.52548(9) 0.13571(12) 0.0262(6) Uani 1 1 d . . . . .
H14 H 1.017284 0.536497 0.150491 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7840(3) 0.79615(9) 0.19453(11) 0.0181(5) Uani 1 1 d . . . . .
C16 C 0.7704(3) 0.84384(9) 0.20283(12) 0.0196(5) Uani 1 1 d . . . . .
C17 C 0.8019(4) 0.87403(9) 0.15426(13) 0.0237(5) Uani 1 1 d . . . . .
H17 H 0.788253 0.905775 0.160785 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8523(4) 0.85806(9) 0.09730(12) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.871245 0.878435 0.063838 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8757(4) 0.81123(9) 0.08901(11) 0.0215(5) Uani 1 1 d . . . . .
C20 C 0.8424(3) 0.78106(9) 0.13645(11) 0.0196(5) Uani 1 1 d . . . . .
H20 H 0.859401 0.749466 0.12951 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9617(4) 0.75144(8) 0.02004(12) 0.0271(6) Uani 1 1 d . . . . .
H21A H 0.994924 0.746908 -0.023478 0.041 Uiso 1 1 calc R U . . .
H21B H 0.843922 0.735204 0.029311 0.041 Uiso 1 1 calc R U . . .
H21C H 1.063802 0.739726 0.046262 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7312(3) 0.85821(9) 0.26544(12) 0.0196(5) Uani 1 1 d . . . . .
C23 C 0.7131(4) 0.90276(9) 0.28731(13) 0.0242(6) Uani 1 1 d . . . . .
H23 H 0.722392 0.927584 0.259447 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6821(4) 0.91058(9) 0.34900(13) 0.0262(6) Uani 1 1 d . . . . .
H24 H 0.669319 0.94075 0.363999 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6696(4) 0.87405(9) 0.38921(12) 0.0231(5) Uani 1 1 d . . . . .
C26 C 0.6857(4) 0.83077(9) 0.36606(12) 0.0204(5) Uani 1 1 d . . . . .
H26 H 0.675653 0.80566 0.393429 0.024 Uiso 1 1 calc R U . . .
C27 C 0.6455(4) 0.88173(9) 0.45708(13) 0.0268(6) 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 C15 1.978(2) . ?
Pt1 N3 1.994(2) . ?
Pt1 N1 2.037(2) . ?
Pt1 O1 2.0903(18) . ?
F1 C27 1.328(3) . ?
F2 C27 1.332(3) . ?
F3 C27 1.307(3) . ?
O1 C2 1.292(3) . ?
O2 C6 1.350(3) . ?
O2 C9 1.405(3) . ?
O3 C19 1.364(3) . ?
O3 C21 1.425(3) . ?
N1 C8 1.330(3) . ?
N1 C1 1.380(3) . ?
N2 C4 1.326(4) . ?
N2 C5 1.350(3) . ?
N3 C26 1.343(3) . ?
N3 C22 1.357(3) . ?
C1 C5 1.401(4) . ?
C1 C2 1.426(3) . ?
C2 C3 1.392(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.95 . ?
C4 H4 0.95 . ?
C5 C6 1.428(3) . ?
C6 C7 1.367(4) . ?
C7 C8 1.400(4) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.374(4) . ?
C9 C14 1.375(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.95 . ?
C11 C12 1.371(4) . ?
C11 H11 0.95 . ?
C12 C13 1.378(4) . ?
C12 H12 0.95 . ?
C13 C14 1.386(4) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C20 1.396(3) . ?
C15 C16 1.419(3) . ?
C16 C17 1.395(4) . ?
C16 C22 1.447(4) . ?
C17 C18 1.367(4) . ?
C17 H17 0.95 . ?
C18 C19 1.400(4) . ?
C18 H18 0.95 . ?
C19 C20 1.378(3) . ?
C20 H20 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.400(4) . ?
C23 C24 1.373(4) . ?
C23 H23 0.95 . ?
C24 C25 1.387(4) . ?
C24 H24 0.95 . ?
C25 C26 1.374(3) . ?
C25 C27 1.496(4) . ?
C26 H26 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
C15 Pt1 N3 81.02(10) . . ?
C15 Pt1 N1 105.31(9) . . ?
N3 Pt1 N1 173.59(8) . . ?
C15 Pt1 O1 172.06(9) . . ?
N3 Pt1 O1 92.74(8) . . ?
N1 Pt1 O1 81.05(8) . . ?
C2 O1 Pt1 110.99(16) . . ?
C6 O2 C9 118.9(2) . . ?
C19 O3 C21 117.7(2) . . ?
C8 N1 C1 116.5(2) . . ?
C8 N1 Pt1 132.20(18) . . ?
C1 N1 Pt1 111.20(16) . . ?
C4 N2 C5 115.5(2) . . ?
C26 N3 C22 120.7(2) . . ?
C26 N3 Pt1 122.58(17) . . ?
C22 N3 Pt1 116.74(17) . . ?
N1 C1 C5 123.8(2) . . ?
N1 C1 C2 116.4(2) . . ?
C5 C1 C2 119.7(2) . . ?
O1 C2 C3 124.4(2) . . ?
O1 C2 C1 119.7(2) . . ?
C3 C2 C1 115.9(2) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
N2 C4 C3 126.4(3) . . ?
N2 C4 H4 116.8 . . ?
C3 C4 H4 116.8 . . ?
N2 C5 C1 123.2(2) . . ?
N2 C5 C6 119.7(2) . . ?
C1 C5 C6 117.0(2) . . ?
O2 C6 C7 126.4(2) . . ?
O2 C6 C5 114.6(2) . . ?
C7 C6 C5 118.9(2) . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N1 C8 C7 123.8(2) . . ?
N1 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C10 C9 C14 123.0(2) . . ?
C10 C9 O2 118.2(2) . . ?
C14 C9 O2 118.6(2) . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 117.7(3) . . ?
C9 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C20 C15 C16 116.7(2) . . ?
C20 C15 Pt1 129.33(19) . . ?
C16 C15 Pt1 113.85(18) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 C22 123.4(2) . . ?
C15 C16 C22 114.9(2) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
O3 C19 C20 123.9(2) . . ?
O3 C19 C18 114.9(2) . . ?
C20 C19 C18 121.3(2) . . ?
C19 C20 C15 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 119.3(2) . . ?
N3 C22 C16 113.3(2) . . ?
C23 C22 C16 127.5(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 C27 120.5(2) . . ?
C24 C25 C27 120.4(2) . . ?
N3 C26 C25 121.6(2) . . ?
N3 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
F3 C27 F1 107.5(3) . . ?
F3 C27 F2 106.5(3) . . ?
F1 C27 F2 104.6(2) . . ?
F3 C27 C25 113.1(2) . . ?
F1 C27 C25 112.4(2) . . ?
F2 C27 C25 112.2(2) . . ?

# 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
