# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# 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___Pt-1a
_database_code_depnum_ccdc_archive 'CCDC 1578228'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C23 H19 N O3 Pt '
_chemical_formula_moiety         'C23 H19 N O3 Pt '
_chemical_formula_weight         552.50
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   14.133(2)
_cell_length_b                   8.6154(13)
_cell_length_c                   16.031(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.639(2)
_cell_angle_gamma                90.0000
_cell_volume                     1945.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6161
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      30.7
_cell_measurement_temperature    298.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064.00
_exptl_absorpt_coefficient_mu    7.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_T_max  1.000

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_ambient_temperature      298.1
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            16271
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_theta_max         30.73
_diffrn_measured_fraction_theta_max 0.869
_diffrn_reflns_theta_full        30.73
_diffrn_measured_fraction_theta_full 0.869
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 3.0 sigma(F²).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5269
_reflns_number_gt                4379
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0369
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         4379
_refine_ls_number_parameters     272
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    4.8288    4.4915    1.0057
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         2.43
_refine_diff_density_min         -1.84
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Pt(1) Pt 0.099880(10) 0.19264(2) 0.460450(10) 0.03439(4) Uani 1.00 1 d . . .
O(1) O 0.2319(2) 0.1328(4) 0.4198(2) 0.0511(9) Uani 1.00 1 d . . .
O(2) O 0.1595(2) 0.3124(4) 0.5576(2) 0.0482(9) Uani 1.00 1 d . . .
O(3) O -0.3841(2) 0.2944(5) 0.4661(2) 0.0623(12) Uani 1.00 1 d . . .
N(1) N 0.0285(2) 0.0714(4) 0.3705(2) 0.0367(8) Uani 1.00 1 d . . .
C(1) C -0.0294(3) 0.2394(5) 0.4899(2) 0.0341(9) Uani 1.00 1 d . . .
C(2) C -0.0560(3) 0.3351(5) 0.5535(2) 0.0429(11) Uani 1.00 1 d . . .
C(3) C -0.1513(3) 0.3555(6) 0.5670(3) 0.0441(11) Uani 1.00 1 d . . .
C(4) C -0.2226(3) 0.2804(5) 0.5166(2) 0.0400(11) Uani 1.00 1 d . . .
C(5) C -0.1968(3) 0.1842(5) 0.4523(2) 0.0377(10) Uani 1.00 1 d . . .
C(6) C -0.1020(3) 0.1644(4) 0.4393(2) 0.0330(9) Uani 1.00 1 d . . .
C(7) C -0.0675(3) 0.0678(4) 0.3723(2) 0.0347(9) Uani 1.00 1 d . . .
C(8) C -0.1226(3) -0.0185(5) 0.3132(2) 0.0438(11) Uani 1.00 1 d . . .
C(9) C -0.0801(4) -0.0970(5) 0.2513(3) 0.0511(13) Uani 1.00 1 d . . .
C(10) C 0.0175(4) -0.0910(6) 0.2498(3) 0.0546(14) Uani 1.00 1 d . . .
C(11) C 0.0697(3) -0.0073(5) 0.3106(3) 0.0470(12) Uani 1.00 1 d . . .
C(12) C -0.3247(3) 0.3083(5) 0.5260(2) 0.0415(11) Uani 1.00 1 d . . .
C(13) C -0.3546(3) 0.3560(5) 0.6093(2) 0.0395(10) Uani 1.00 1 d . . .
C(14) C -0.3220(3) 0.2778(6) 0.6810(3) 0.0488(13) Uani 1.00 1 d . . .
C(15) C -0.3555(4) 0.3160(7) 0.7574(3) 0.0600(17) Uani 1.00 1 d . . .
C(16) C -0.4198(4) 0.4355(9) 0.7619(4) 0.072(2) Uani 1.00 1 d . . .
C(17) C -0.4531(4) 0.5128(9) 0.6909(4) 0.075(2) Uani 1.00 1 d . . .
C(18) C -0.4222(4) 0.4713(7) 0.6132(3) 0.0570(15) Uani 1.00 1 d . . .
C(19) C 0.3101(3) 0.1655(6) 0.4610(3) 0.0518(14) Uani 1.00 1 d . . .
C(20) C 0.3966(4) 0.1066(8) 0.4223(5) 0.077(2) Uani 1.00 1 d . . .
C(21) C 0.3205(4) 0.2488(8) 0.5355(4) 0.0624(17) Uani 1.00 1 d . . .
C(22) C 0.2483(4) 0.3162(6) 0.5784(3) 0.0517(14) Uani 1.00 1 d . . .
C(23) C 0.2752(4) 0.4041(9) 0.6575(4) 0.076(2) Uani 1.00 1 d . . .
H(1) H -0.0084 0.3870 0.5883 0.051 Uiso 1.00 1 c R . .
H(2) H -0.1681 0.4213 0.6110 0.053 Uiso 1.00 1 c R . .
H(3) H -0.2443 0.1326 0.4172 0.045 Uiso 1.00 1 c R . .
H(4) H -0.1895 -0.0231 0.3155 0.052 Uiso 1.00 1 c R . .
H(5) H -0.1174 -0.1547 0.2102 0.061 Uiso 1.00 1 c R . .
H(6) H 0.0480 -0.1436 0.2073 0.066 Uiso 1.00 1 c R . .
H(7) H 0.1369 -0.0056 0.3106 0.057 Uiso 1.00 1 c R . .
H(8) H -0.2762 0.1976 0.6781 0.058 Uiso 1.00 1 c R . .
H(9) H -0.3348 0.2595 0.8064 0.072 Uiso 1.00 1 c R . .
H(10) H -0.4409 0.4643 0.8145 0.088 Uiso 1.00 1 c R . .
H(11) H -0.4973 0.5952 0.6946 0.091 Uiso 1.00 1 c R . .
H(12) H -0.4474 0.5216 0.5636 0.069 Uiso 1.00 1 c R . .
H(13) H 0.4181 0.1830 0.3855 0.093 Uiso 1.00 1 c R . .
H(14) H 0.4454 0.0850 0.4650 0.093 Uiso 1.00 1 c R . .
H(15) H 0.3809 0.0144 0.3918 0.093 Uiso 1.00 1 c R . .
H(16) H 0.3835 0.2613 0.5601 0.075 Uiso 1.00 1 c R . .
H(17) H 0.2761 0.3355 0.7040 0.090 Uiso 1.00 1 c R . .
H(18) H 0.3362 0.4490 0.6549 0.090 Uiso 1.00 1 c R . .
H(19) H 0.2298 0.4838 0.6639 0.090 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt(1) O(1) 2.090(3) yes . .
Pt(1) O(2) 1.997(3) yes . .
Pt(1) N(1) 1.989(3) yes . .
Pt(1) C(1) 1.965(4) yes . .
O(1) C(19) 1.272(6) yes . .
O(2) C(22) 1.273(6) yes . .
O(3) C(12) 1.230(5) yes . .
N(1) C(7) 1.359(5) yes . .
N(1) C(11) 1.345(6) yes . .
C(1) C(2) 1.386(6) yes . .
C(1) C(6) 1.412(5) yes . .
C(2) C(3) 1.393(6) yes . .
C(3) C(4) 1.398(6) yes . .
C(4) C(5) 1.395(6) yes . .
C(4) C(12) 1.482(6) yes . .
C(5) C(6) 1.383(6) yes . .
C(6) C(7) 1.473(5) yes . .
C(7) C(8) 1.392(6) yes . .
C(8) C(9) 1.378(7) yes . .
C(9) C(10) 1.382(8) yes . .
C(10) C(11) 1.378(7) yes . .
C(12) C(13) 1.491(6) yes . .
C(13) C(14) 1.379(6) yes . .
C(13) C(18) 1.383(7) yes . .
C(14) C(15) 1.388(8) yes . .
C(15) C(16) 1.379(9) yes . .
C(16) C(17) 1.369(9) yes . .
C(17) C(18) 1.399(9) yes . .
C(19) C(20) 1.503(8) yes . .
C(19) C(21) 1.392(8) yes . .
C(21) C(22) 1.401(8) yes . .
C(22) C(23) 1.500(8) yes . .
C(2) H(1) 0.950 no . .
C(3) H(2) 0.950 no . .
C(5) H(3) 0.950 no . .
C(8) H(4) 0.950 no . .
C(9) H(5) 0.950 no . .
C(10) H(6) 0.950 no . .
C(11) H(7) 0.950 no . .
C(14) H(8) 0.950 no . .
C(15) H(9) 0.950 no . .
C(16) H(10) 0.950 no . .
C(17) H(11) 0.950 no . .
C(18) H(12) 0.950 no . .
C(20) H(13) 0.950 no . .
C(20) H(14) 0.950 no . .
C(20) H(15) 0.950 no . .
C(21) H(16) 0.950 no . .
C(23) H(17) 0.950 no . .
C(23) H(18) 0.950 no . .
C(23) H(19) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(1) Pt(1) O(2) 92.28(14) yes . . .
O(1) Pt(1) N(1) 93.31(15) yes . . .
O(1) Pt(1) C(1) 174.94(15) yes . . .
O(2) Pt(1) N(1) 173.94(15) yes . . .
O(2) Pt(1) C(1) 92.77(15) yes . . .
N(1) Pt(1) C(1) 81.65(16) yes . . .
Pt(1) O(1) C(19) 122.9(3) yes . . .
Pt(1) O(2) C(22) 124.2(3) yes . . .
Pt(1) N(1) C(7) 116.4(2) yes . . .
Pt(1) N(1) C(11) 123.9(3) yes . . .
C(7) N(1) C(11) 119.6(3) yes . . .
Pt(1) C(1) C(2) 127.7(3) yes . . .
Pt(1) C(1) C(6) 114.5(3) yes . . .
C(2) C(1) C(6) 117.8(4) yes . . .
C(1) C(2) C(3) 120.9(4) yes . . .
C(2) C(3) C(4) 120.8(4) yes . . .
C(3) C(4) C(5) 118.9(4) yes . . .
C(3) C(4) C(12) 121.9(4) yes . . .
C(5) C(4) C(12) 119.1(4) yes . . .
C(4) C(5) C(6) 119.9(3) yes . . .
C(1) C(6) C(5) 121.7(3) yes . . .
C(1) C(6) C(7) 114.2(3) yes . . .
C(5) C(6) C(7) 124.1(3) yes . . .
N(1) C(7) C(6) 113.1(3) yes . . .
N(1) C(7) C(8) 120.1(3) yes . . .
C(6) C(7) C(8) 126.8(4) yes . . .
C(7) C(8) C(9) 120.0(4) yes . . .
C(8) C(9) C(10) 119.2(4) yes . . .
C(9) C(10) C(11) 119.0(5) yes . . .
N(1) C(11) C(10) 122.1(4) yes . . .
O(3) C(12) C(4) 121.0(4) yes . . .
O(3) C(12) C(13) 120.0(4) yes . . .
C(4) C(12) C(13) 119.0(3) yes . . .
C(12) C(13) C(14) 120.8(4) yes . . .
C(12) C(13) C(18) 119.0(4) yes . . .
C(14) C(13) C(18) 119.9(4) yes . . .
C(13) C(14) C(15) 120.3(5) yes . . .
C(14) C(15) C(16) 119.7(5) yes . . .
C(15) C(16) C(17) 120.3(6) yes . . .
C(16) C(17) C(18) 120.3(6) yes . . .
C(13) C(18) C(17) 119.3(5) yes . . .
O(1) C(19) C(20) 114.4(5) yes . . .
O(1) C(19) C(21) 125.9(5) yes . . .
C(20) C(19) C(21) 119.7(5) yes . . .
C(19) C(21) C(22) 127.2(5) yes . . .
O(2) C(22) C(21) 127.1(5) yes . . .
O(2) C(22) C(23) 114.3(5) yes . . .
C(21) C(22) C(23) 118.7(5) yes . . .
C(1) C(2) H(1) 119.4 no . . .
C(3) C(2) H(1) 119.8 no . . .
C(2) C(3) H(2) 119.6 no . . .
C(4) C(3) H(2) 119.6 no . . .
C(4) C(5) H(3) 120.1 no . . .
C(6) C(5) H(3) 120.0 no . . .
C(7) C(8) H(4) 119.9 no . . .
C(9) C(8) H(4) 120.1 no . . .
C(8) C(9) H(5) 120.5 no . . .
C(10) C(9) H(5) 120.4 no . . .
C(9) C(10) H(6) 120.4 no . . .
C(11) C(10) H(6) 120.6 no . . .
N(1) C(11) H(7) 118.9 no . . .
C(10) C(11) H(7) 119.0 no . . .
C(13) C(14) H(8) 119.8 no . . .
C(15) C(14) H(8) 119.9 no . . .
C(14) C(15) H(9) 120.2 no . . .
C(16) C(15) H(9) 120.0 no . . .
C(15) C(16) H(10) 119.7 no . . .
C(17) C(16) H(10) 120.0 no . . .
C(16) C(17) H(11) 119.7 no . . .
C(18) C(17) H(11) 120.0 no . . .
C(13) C(18) H(12) 120.3 no . . .
C(17) C(18) H(12) 120.4 no . . .
C(19) C(20) H(13) 109.5 no . . .
C(19) C(20) H(14) 109.6 no . . .
C(19) C(20) H(15) 109.3 no . . .
H(13) C(20) H(14) 109.5 no . . .
H(13) C(20) H(15) 109.5 no . . .
H(14) C(20) H(15) 109.5 no . . .
C(19) C(21) H(16) 116.4 no . . .
C(22) C(21) H(16) 116.4 no . . .
C(22) C(23) H(17) 109.6 no . . .
C(22) C(23) H(18) 109.6 no . . .
C(22) C(23) H(19) 109.2 no . . .
H(17) C(23) H(18) 109.5 no . . .
H(17) C(23) H(19) 109.5 no . . .
H(18) C(23) H(19) 109.5 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(1) Pt(1) O(2) C(22) -6.6(4) ? . . . .
O(2) Pt(1) O(1) C(19) 5.7(4) ? . . . .
O(1) Pt(1) N(1) C(7) 177.1(3) ? . . . .
O(1) Pt(1) N(1) C(11) -1.7(3) ? . . . .
N(1) Pt(1) O(1) C(19) -172.0(4) ? . . . .
O(1) Pt(1) C(1) C(2) -172.2(17) ? . . . .
O(1) Pt(1) C(1) C(6) 8(2) ? . . . .
C(1) Pt(1) O(1) C(19) -177.5(17) ? . . . .
O(2) Pt(1) N(1) C(7) 19.8(15) ? . . . .
O(2) Pt(1) N(1) C(11) -159.0(12) ? . . . .
N(1) Pt(1) O(2) C(22) 150.7(12) ? . . . .
O(2) Pt(1) C(1) C(2) 4.7(4) ? . . . .
O(2) Pt(1) C(1) C(6) -175.0(3) ? . . . .
C(1) Pt(1) O(2) C(22) 173.6(4) ? . . . .
N(1) Pt(1) C(1) C(2) -177.7(4) ? . . . .
N(1) Pt(1) C(1) C(6) 2.6(3) ? . . . .
C(1) Pt(1) N(1) C(7) -3.4(3) ? . . . .
C(1) Pt(1) N(1) C(11) 177.8(3) ? . . . .
Pt(1) O(1) C(19) C(20) 177.8(4) ? . . . .
Pt(1) O(1) C(19) C(21) -2.6(8) ? . . . .
Pt(1) O(2) C(22) C(21) 4.8(8) ? . . . .
Pt(1) O(2) C(22) C(23) -175.4(4) ? . . . .
Pt(1) N(1) C(7) C(6) 3.4(4) ? . . . .
Pt(1) N(1) C(7) C(8) -177.9(3) ? . . . .
Pt(1) N(1) C(11) C(10) 179.5(3) ? . . . .
C(7) N(1) C(11) C(10) 0.8(6) ? . . . .
C(11) N(1) C(7) C(6) -177.7(3) ? . . . .
C(11) N(1) C(7) C(8) 0.9(6) ? . . . .
Pt(1) C(1) C(2) C(3) -179.4(3) ? . . . .
Pt(1) C(1) C(6) C(5) 179.5(3) ? . . . .
Pt(1) C(1) C(6) C(7) -1.5(4) ? . . . .
C(2) C(1) C(6) C(5) -0.2(5) ? . . . .
C(2) C(1) C(6) C(7) 178.7(3) ? . . . .
C(6) C(1) C(2) C(3) 0.3(6) ? . . . .
C(1) C(2) C(3) C(4) -0.2(5) ? . . . .
C(2) C(3) C(4) C(5) 0.1(5) ? . . . .
C(2) C(3) C(4) C(12) -175.9(4) ? . . . .
C(3) C(4) C(5) C(6) 0.0(6) ? . . . .
C(3) C(4) C(12) O(3) 151.5(5) ? . . . .
C(3) C(4) C(12) C(13) -27.6(6) ? . . . .
C(5) C(4) C(12) O(3) -24.5(7) ? . . . .
C(5) C(4) C(12) C(13) 156.4(4) ? . . . .
C(12) C(4) C(5) C(6) 176.1(4) ? . . . .
C(4) C(5) C(6) C(1) 0.1(4) ? . . . .
C(4) C(5) C(6) C(7) -178.8(4) ? . . . .
C(1) C(6) C(7) N(1) -1.2(5) ? . . . .
C(1) C(6) C(7) C(8) -179.8(4) ? . . . .
C(5) C(6) C(7) N(1) 177.7(3) ? . . . .
C(5) C(6) C(7) C(8) -0.8(6) ? . . . .
N(1) C(7) C(8) C(9) -1.8(6) ? . . . .
C(6) C(7) C(8) C(9) 176.6(4) ? . . . .
C(7) C(8) C(9) C(10) 1.2(7) ? . . . .
C(8) C(9) C(10) C(11) 0.4(7) ? . . . .
C(9) C(10) C(11) N(1) -1.4(7) ? . . . .
O(3) C(12) C(13) C(14) 133.1(5) ? . . . .
O(3) C(12) C(13) C(18) -41.3(7) ? . . . .
C(4) C(12) C(13) C(14) -47.8(6) ? . . . .
C(4) C(12) C(13) C(18) 137.8(4) ? . . . .
C(12) C(13) C(14) C(15) -175.4(5) ? . . . .
C(12) C(13) C(18) C(17) 177.7(5) ? . . . .
C(14) C(13) C(18) C(17) 3.3(8) ? . . . .
C(18) C(13) C(14) C(15) -1.1(8) ? . . . .
C(13) C(14) C(15) C(16) -1.7(9) ? . . . .
C(14) C(15) C(16) C(17) 2.2(10) ? . . . .
C(15) C(16) C(17) C(18) 0.0(10) ? . . . .
C(16) C(17) C(18) C(13) -2.8(9) ? . . . .
O(1) C(19) C(21) C(22) -1.9(10) ? . . . .
C(20) C(19) C(21) C(22) 177.7(6) ? . . . .
C(19) C(21) C(22) O(2) 0.9(10) ? . . . .
C(19) C(21) C(22) C(23) -178.9(6) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt(1) C(5) 3.750(4) ? . 3_556
Pt(1) C(6) 3.469(4) ? . 3_556
Pt(1) C(7) 3.554(4) ? . 3_556
O(1) C(4) 3.709(6) ? . 3_556
O(1) C(5) 3.475(5) ? . 3_556
O(2) C(2) 3.757(5) ? . 3_566
O(2) C(3) 3.486(6) ? . 3_566
O(2) C(7) 3.731(5) ? . 3_556
O(2) C(8) 3.339(6) ? . 3_556
O(3) C(15) 3.533(6) ? . 4_554
O(3) C(17) 3.667(8) ? . 3_466
O(3) C(18) 3.552(7) ? . 3_466
O(3) C(20) 3.516(7) ? . 1_455
O(3) C(23) 3.680(8) ? . 3_566
N(1) C(1) 3.489(5) ? . 3_556
N(1) C(2) 3.718(6) ? . 3_556
N(1) C(6) 3.740(5) ? . 3_556
N(1) C(9) 3.569(6) ? . 2_555
N(1) C(10) 3.521(6) ? . 2_555
C(1) N(1) 3.489(5) ? . 3_556
C(1) C(7) 3.643(5) ? . 3_556
C(2) O(2) 3.757(5) ? . 3_566
C(2) N(1) 3.718(6) ? . 3_556
C(2) C(2) 3.737(7) ? . 3_566
C(2) C(10) 3.793(7) ? . 3_556
C(2) C(11) 3.581(6) ? . 3_556
C(3) O(2) 3.486(6) ? . 3_566
C(3) C(9) 3.686(6) ? . 4_555
C(3) C(11) 3.716(7) ? . 3_556
C(4) O(1) 3.709(6) ? . 3_556
C(4) C(22) 3.800(7) ? . 3_566
C(5) Pt(1) 3.750(4) ? . 3_556
C(5) O(1) 3.475(5) ? . 3_556
C(5) C(15) 3.695(7) ? . 4_554
C(5) C(19) 3.733(7) ? . 3_556
C(6) Pt(1) 3.469(4) ? . 3_556
C(6) N(1) 3.740(5) ? . 3_556
C(7) Pt(1) 3.554(4) ? . 3_556
C(7) O(2) 3.731(5) ? . 3_556
C(7) C(1) 3.643(5) ? . 3_556
C(7) C(10) 3.632(6) ? . 2_555
C(8) O(2) 3.339(6) ? . 3_556
C(8) C(15) 3.769(8) ? . 4_554
C(8) C(22) 3.641(7) ? . 3_556
C(9) N(1) 3.569(6) ? . 2_545
C(9) C(3) 3.686(6) ? . 4_554
C(9) C(11) 3.678(7) ? . 2_545
C(10) N(1) 3.521(6) ? . 2_545
C(10) C(2) 3.793(7) ? . 3_556
C(10) C(7) 3.632(6) ? . 2_545
C(11) C(2) 3.581(6) ? . 3_556
C(11) C(3) 3.716(7) ? . 3_556
C(11) C(9) 3.678(7) ? . 2_555
C(15) O(3) 3.533(6) ? . 4_555
C(15) C(5) 3.695(7) ? . 4_555
C(15) C(8) 3.769(8) ? . 4_555
C(17) O(3) 3.667(8) ? . 3_466
C(18) O(3) 3.552(7) ? . 3_466
C(18) C(19) 3.744(8) ? . 3_566
C(18) C(20) 3.703(9) ? . 3_566
C(18) C(21) 3.758(9) ? . 3_566
C(19) C(5) 3.733(7) ? . 3_556
C(19) C(18) 3.744(8) ? . 3_566
C(20) O(3) 3.516(7) ? . 1_655
C(20) C(18) 3.703(9) ? . 3_566
C(21) C(18) 3.758(9) ? . 3_566
C(22) C(4) 3.800(7) ? . 3_566
C(22) C(8) 3.641(7) ? . 3_556
C(23) O(3) 3.680(8) ? . 3_566
Pt(1) H(2) 3.672 ? . 3_566
Pt(1) H(5) 3.063 ? . 2_555
Pt(1) H(6) 3.560 ? . 2_555
O(1) H(3) 3.466 ? . 3_556
O(1) H(5) 3.125 ? . 2_555
O(1) H(8) 3.334 ? . 3_556
O(1) H(17) 3.575 ? . 4_554
O(2) H(2) 3.555 ? . 3_566
O(2) H(4) 3.223 ? . 3_556
O(3) H(9) 2.747 ? . 4_554
O(3) H(10) 3.347 ? . 4_554
O(3) H(11) 3.107 ? . 3_466
O(3) H(12) 2.867 ? . 3_466
O(3) H(13) 3.133 ? . 1_455
O(3) H(14) 3.009 ? . 1_455
O(3) H(14) 3.579 ? . 3_556
O(3) H(15) 3.500 ? . 3_556
O(3) H(16) 3.733 ? . 1_455
O(3) H(18) 3.053 ? . 3_566
O(3) H(19) 3.672 ? . 3_566
N(1) H(5) 3.014 ? . 2_555
N(1) H(6) 2.921 ? . 2_555
C(1) H(1) 3.511 ? . 3_566
C(1) H(6) 3.308 ? . 2_555
C(2) H(1) 3.473 ? . 3_566
C(3) H(5) 3.459 ? . 4_555
C(3) H(7) 3.594 ? . 3_556
C(4) H(7) 3.769 ? . 3_556
C(4) H(9) 3.622 ? . 4_554
C(4) H(15) 3.761 ? . 3_556
C(4) H(19) 3.529 ? . 3_566
C(5) H(6) 3.747 ? . 2_555
C(5) H(9) 2.961 ? . 4_554
C(5) H(19) 3.424 ? . 3_566
C(6) H(6) 3.022 ? . 2_555
C(7) H(6) 2.818 ? . 2_555
C(8) H(2) 3.359 ? . 4_554
C(8) H(6) 3.422 ? . 2_555
C(8) H(9) 3.733 ? . 4_554
C(8) H(17) 3.485 ? . 3_556
C(9) H(1) 3.728 ? . 3_556
C(9) H(1) 3.399 ? . 4_554
C(9) H(2) 2.906 ? . 4_554
C(9) H(7) 3.727 ? . 2_545
C(9) H(17) 3.568 ? . 3_556
C(10) H(1) 3.649 ? . 3_556
C(10) H(1) 3.126 ? . 4_554
C(10) H(2) 3.608 ? . 4_554
C(10) H(19) 3.525 ? . 4_554
C(11) H(1) 3.782 ? . 3_556
C(11) H(1) 3.789 ? . 4_554
C(11) H(5) 3.135 ? . 2_555
C(11) H(6) 3.548 ? . 2_555
C(11) H(8) 3.340 ? . 3_556
C(11) H(17) 3.799 ? . 4_554
C(11) H(19) 3.400 ? . 4_554
C(12) H(9) 3.559 ? . 4_554
C(12) H(12) 3.719 ? . 3_466
C(12) H(15) 3.204 ? . 3_556
C(12) H(18) 3.568 ? . 3_566
C(13) H(15) 3.212 ? . 3_556
C(14) H(4) 3.460 ? . 4_555
C(14) H(7) 3.508 ? . 3_556
C(14) H(11) 3.715 ? . 2_446
C(14) H(15) 2.869 ? . 3_556
C(14) H(19) 3.710 ? . 2_546
C(15) H(3) 2.929 ? . 4_555
C(15) H(4) 3.034 ? . 4_555
C(15) H(11) 2.966 ? . 2_446
C(15) H(15) 3.717 ? . 3_556
C(15) H(18) 3.462 ? . 2_546
C(15) H(19) 3.546 ? . 2_546
C(16) H(3) 3.420 ? . 4_555
C(16) H(4) 3.385 ? . 4_555
C(16) H(11) 3.254 ? . 2_446
C(16) H(13) 3.309 ? . 4_455
C(16) H(15) 3.661 ? . 4_455
C(16) H(18) 3.726 ? . 1_455
C(17) H(9) 3.678 ? . 2_456
C(17) H(13) 2.951 ? . 3_566
C(17) H(16) 3.693 ? . 1_455
C(17) H(18) 3.037 ? . 1_455
C(18) H(12) 3.253 ? . 3_466
C(18) H(13) 2.979 ? . 3_566
C(18) H(16) 3.341 ? . 1_455
C(18) H(16) 3.684 ? . 3_566
C(18) H(18) 3.536 ? . 1_455
C(19) H(3) 3.401 ? . 3_556
C(19) H(12) 3.363 ? . 3_566
C(20) H(8) 3.451 ? . 3_556
C(20) H(10) 3.046 ? . 4_654
C(20) H(11) 3.545 ? . 3_566
C(20) H(12) 3.286 ? . 3_566
C(20) H(14) 3.213 ? . 3_656
C(20) H(17) 3.799 ? . 4_554
C(21) H(3) 3.558 ? . 3_556
C(21) H(4) 3.691 ? . 3_556
C(21) H(10) 3.744 ? . 2_546
C(21) H(12) 3.180 ? . 3_566
C(22) H(4) 3.192 ? . 3_556
C(23) H(4) 3.538 ? . 3_556
C(23) H(7) 3.373 ? . 4_555
C(23) H(8) 3.652 ? . 2_556
C(23) H(9) 3.215 ? . 2_556
C(23) H(11) 3.619 ? . 1_655
H(1) C(1) 3.511 ? . 3_566
H(1) C(2) 3.473 ? . 3_566
H(1) C(9) 3.728 ? . 3_556
H(1) C(9) 3.399 ? . 4_555
H(1) C(10) 3.649 ? . 3_556
H(1) C(10) 3.126 ? . 4_555
H(1) C(11) 3.782 ? . 3_556
H(1) C(11) 3.789 ? . 4_555
H(1) H(1) 3.460 ? . 3_566
H(1) H(5) 3.463 ? . 4_555
H(1) H(6) 2.986 ? . 4_555
H(2) Pt(1) 3.672 ? . 3_566
H(2) O(2) 3.555 ? . 3_566
H(2) C(8) 3.359 ? . 4_555
H(2) C(9) 2.906 ? . 4_555
H(2) C(10) 3.608 ? . 4_555
H(2) H(4) 3.430 ? . 4_555
H(2) H(5) 2.627 ? . 4_555
H(3) O(1) 3.466 ? . 3_556
H(3) C(15) 2.929 ? . 4_554
H(3) C(16) 3.420 ? . 4_554
H(3) C(19) 3.401 ? . 3_556
H(3) C(21) 3.558 ? . 3_556
H(3) H(9) 2.299 ? . 4_554
H(3) H(10) 3.222 ? . 4_554
H(3) H(19) 3.563 ? . 3_566
H(4) O(2) 3.223 ? . 3_556
H(4) C(14) 3.460 ? . 4_554
H(4) C(15) 3.034 ? . 4_554
H(4) C(16) 3.385 ? . 4_554
H(4) C(21) 3.691 ? . 3_556
H(4) C(22) 3.192 ? . 3_556
H(4) C(23) 3.538 ? . 3_556
H(4) H(2) 3.430 ? . 4_554
H(4) H(8) 3.713 ? . 4_554
H(4) H(9) 3.057 ? . 4_554
H(4) H(10) 3.588 ? . 4_554
H(4) H(17) 2.963 ? . 3_556
H(5) Pt(1) 3.063 ? . 2_545
H(5) O(1) 3.125 ? . 2_545
H(5) N(1) 3.014 ? . 2_545
H(5) C(3) 3.459 ? . 4_554
H(5) C(11) 3.135 ? . 2_545
H(5) H(1) 3.463 ? . 4_554
H(5) H(2) 2.627 ? . 4_554
H(5) H(7) 3.051 ? . 2_545
H(5) H(17) 3.139 ? . 3_556
H(6) Pt(1) 3.560 ? . 2_545
H(6) N(1) 2.921 ? . 2_545
H(6) C(1) 3.308 ? . 2_545
H(6) C(5) 3.747 ? . 2_545
H(6) C(6) 3.022 ? . 2_545
H(6) C(7) 2.818 ? . 2_545
H(6) C(8) 3.422 ? . 2_545
H(6) C(11) 3.548 ? . 2_545
H(6) H(1) 2.986 ? . 4_554
H(6) H(8) 3.611 ? . 3_556
H(6) H(19) 3.046 ? . 4_554
H(7) C(3) 3.594 ? . 3_556
H(7) C(4) 3.769 ? . 3_556
H(7) C(9) 3.727 ? . 2_555
H(7) C(14) 3.508 ? . 3_556
H(7) C(23) 3.373 ? . 4_554
H(7) H(5) 3.051 ? . 2_555
H(7) H(8) 2.567 ? . 3_556
H(7) H(17) 3.079 ? . 4_554
H(7) H(19) 2.792 ? . 4_554
H(8) O(1) 3.334 ? . 3_556
H(8) C(11) 3.340 ? . 3_556
H(8) C(20) 3.451 ? . 3_556
H(8) C(23) 3.652 ? . 2_546
H(8) H(4) 3.713 ? . 4_555
H(8) H(6) 3.611 ? . 3_556
H(8) H(7) 2.567 ? . 3_556
H(8) H(15) 2.552 ? . 3_556
H(8) H(17) 3.648 ? . 2_546
H(8) H(18) 3.584 ? . 2_546
H(8) H(19) 3.158 ? . 2_546
H(9) O(3) 2.747 ? . 4_555
H(9) C(4) 3.622 ? . 4_555
H(9) C(5) 2.961 ? . 4_555
H(9) C(8) 3.733 ? . 4_555
H(9) C(12) 3.559 ? . 4_555
H(9) C(17) 3.678 ? . 2_446
H(9) C(23) 3.215 ? . 2_546
H(9) H(3) 2.299 ? . 4_555
H(9) H(4) 3.057 ? . 4_555
H(9) H(11) 2.763 ? . 2_446
H(9) H(17) 3.753 ? . 2_546
H(9) H(18) 2.746 ? . 2_546
H(9) H(19) 2.820 ? . 2_546
H(10) O(3) 3.347 ? . 4_555
H(10) C(20) 3.046 ? . 4_455
H(10) C(21) 3.744 ? . 2_556
H(10) H(3) 3.222 ? . 4_555
H(10) H(4) 3.588 ? . 4_555
H(10) H(11) 3.298 ? . 2_446
H(10) H(13) 2.692 ? . 4_455
H(10) H(14) 3.689 ? . 2_556
H(10) H(14) 3.036 ? . 4_455
H(10) H(15) 2.902 ? . 4_455
H(10) H(16) 3.314 ? . 2_556
H(11) O(3) 3.107 ? . 3_466
H(11) C(14) 3.715 ? . 2_456
H(11) C(15) 2.966 ? . 2_456
H(11) C(16) 3.254 ? . 2_456
H(11) C(20) 3.545 ? . 3_566
H(11) C(23) 3.619 ? . 1_455
H(11) H(9) 2.763 ? . 2_456
H(11) H(10) 3.298 ? . 2_456
H(11) H(13) 2.605 ? . 3_566
H(11) H(18) 2.699 ? . 1_455
H(12) O(3) 2.867 ? . 3_466
H(12) C(12) 3.719 ? . 3_466
H(12) C(18) 3.253 ? . 3_466
H(12) C(19) 3.363 ? . 3_566
H(12) C(20) 3.286 ? . 3_566
H(12) C(21) 3.180 ? . 3_566
H(12) H(12) 2.451 ? . 3_466
H(12) H(13) 2.694 ? . 3_566
H(12) H(14) 3.420 ? . 3_566
H(12) H(16) 3.274 ? . 1_455
H(12) H(16) 2.921 ? . 3_566
H(12) H(18) 3.551 ? . 1_455
H(13) O(3) 3.133 ? . 1_655
H(13) C(16) 3.309 ? . 4_654
H(13) C(17) 2.951 ? . 3_566
H(13) C(18) 2.979 ? . 3_566
H(13) H(10) 2.692 ? . 4_654
H(13) H(11) 2.605 ? . 3_566
H(13) H(12) 2.694 ? . 3_566
H(13) H(14) 3.748 ? . 3_656
H(13) H(17) 3.403 ? . 4_554
H(14) O(3) 3.009 ? . 1_655
H(14) O(3) 3.579 ? . 3_556
H(14) C(20) 3.213 ? . 3_656
H(14) H(10) 3.689 ? . 2_546
H(14) H(10) 3.036 ? . 4_654
H(14) H(12) 3.420 ? . 3_566
H(14) H(13) 3.748 ? . 3_656
H(14) H(14) 2.347 ? . 3_656
H(14) H(15) 3.334 ? . 3_656
H(15) O(3) 3.500 ? . 3_556
H(15) C(4) 3.761 ? . 3_556
H(15) C(12) 3.204 ? . 3_556
H(15) C(13) 3.212 ? . 3_556
H(15) C(14) 2.869 ? . 3_556
H(15) C(15) 3.717 ? . 3_556
H(15) C(16) 3.661 ? . 4_654
H(15) H(8) 2.552 ? . 3_556
H(15) H(10) 2.902 ? . 4_654
H(15) H(14) 3.334 ? . 3_656
H(15) H(17) 3.494 ? . 4_554
H(16) O(3) 3.733 ? . 1_655
H(16) C(17) 3.693 ? . 1_655
H(16) C(18) 3.341 ? . 1_655
H(16) C(18) 3.684 ? . 3_566
H(16) H(10) 3.314 ? . 2_546
H(16) H(12) 3.274 ? . 1_655
H(16) H(12) 2.921 ? . 3_566
H(17) O(1) 3.575 ? . 4_555
H(17) C(8) 3.485 ? . 3_556
H(17) C(9) 3.568 ? . 3_556
H(17) C(11) 3.799 ? . 4_555
H(17) C(20) 3.799 ? . 4_555
H(17) H(4) 2.963 ? . 3_556
H(17) H(5) 3.139 ? . 3_556
H(17) H(7) 3.079 ? . 4_555
H(17) H(8) 3.648 ? . 2_556
H(17) H(9) 3.753 ? . 2_556
H(17) H(13) 3.403 ? . 4_555
H(17) H(15) 3.494 ? . 4_555
H(18) O(3) 3.053 ? . 3_566
H(18) C(12) 3.568 ? . 3_566
H(18) C(15) 3.462 ? . 2_556
H(18) C(16) 3.726 ? . 1_655
H(18) C(17) 3.037 ? . 1_655
H(18) C(18) 3.536 ? . 1_655
H(18) H(8) 3.584 ? . 2_556
H(18) H(9) 2.746 ? . 2_556
H(18) H(11) 2.699 ? . 1_655
H(18) H(12) 3.551 ? . 1_655
H(19) O(3) 3.672 ? . 3_566
H(19) C(4) 3.529 ? . 3_566
H(19) C(5) 3.424 ? . 3_566
H(19) C(10) 3.525 ? . 4_555
H(19) C(11) 3.400 ? . 4_555
H(19) C(14) 3.710 ? . 2_556
H(19) C(15) 3.546 ? . 2_556
H(19) H(3) 3.563 ? . 3_566
H(19) H(6) 3.046 ? . 4_555
H(19) H(7) 2.792 ? . 4_555
H(19) H(8) 3.158 ? . 2_556
H(19) H(9) 2.820 ? . 2_556
####################################################################### 
# 
# 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___Pt-1b
_database_code_depnum_ccdc_archive 'CCDC 1578229'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C23 H18 F N O3 Pt '
_chemical_formula_moiety         'C23 H18 F N O3 Pt '
_chemical_formula_weight         570.49
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   6.9367(11)
_cell_length_b                   11.512(2)
_cell_length_c                   13.017(3)
_cell_angle_alpha                81.915(9)
_cell_angle_beta                 76.395(9)
_cell_angle_gamma                72.742(9)
_cell_volume                     962.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2926
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      30.6
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548.00
_exptl_absorpt_coefficient_mu    7.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  1.000

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_ambient_temperature      293.1
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            8152
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_theta_max         30.60
_diffrn_measured_fraction_theta_max 0.829
_diffrn_reflns_theta_full        30.60
_diffrn_measured_fraction_theta_full 0.829
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 3.0 sigma(F²).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4902
_reflns_number_gt                4595
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0306
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         4595
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    11.2459    -3.6904    5.0432
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Pt(1) Pt 0.07116(2) 0.126860(10) 0.327870(10) 0.02994(3) Uani 1.00 1 d . . .
F(1) F 0.7302(3) 0.2842(2) 0.13838(18) 0.0430(6) Uani 1.00 1 d . . .
O(1) O 0.1978(4) 0.0502(2) 0.1901(2) 0.0419(7) Uani 1.00 1 d . . .
O(2) O -0.1606(4) 0.0391(2) 0.3598(2) 0.0423(7) Uani 1.00 1 d . . .
O(3) O 0.7185(4) 0.4649(2) 0.3796(2) 0.0425(7) Uani 1.00 1 d . . .
N(1) N -0.0328(4) 0.2102(2) 0.4621(2) 0.0291(6) Uani 1.00 1 d . . .
C(1) C 0.2779(5) 0.2169(2) 0.3087(2) 0.0270(7) Uani 1.00 1 d . . .
C(2) C 0.4425(5) 0.2167(3) 0.2236(2) 0.0307(8) Uani 1.00 1 d . . .
C(3) C 0.5691(5) 0.2888(3) 0.2222(2) 0.0302(7) Uani 1.00 1 d . . .
C(4) C 0.5446(5) 0.3633(3) 0.3023(2) 0.0281(7) Uani 1.00 1 d . . .
C(5) C 0.3850(5) 0.3602(3) 0.3900(2) 0.0285(7) Uani 1.00 1 d . . .
C(6) C 0.2523(5) 0.2902(3) 0.3923(2) 0.0276(7) Uani 1.00 1 d . . .
C(7) C 0.0741(5) 0.2851(3) 0.4785(2) 0.0277(7) Uani 1.00 1 d . . .
C(8) C 0.0124(5) 0.3479(3) 0.5692(2) 0.0330(8) Uani 1.00 1 d . . .
C(9) C -0.1604(6) 0.3331(4) 0.6431(3) 0.0408(9) Uani 1.00 1 d . . .
C(10) C -0.2676(6) 0.2574(4) 0.6251(3) 0.0445(10) Uani 1.00 1 d . . .
C(11) C -0.2003(6) 0.1965(3) 0.5341(3) 0.0397(9) Uani 1.00 1 d . . .
C(12) C 0.6740(5) 0.4476(3) 0.2988(2) 0.0301(7) Uani 1.00 1 d . . .
C(13) C 0.7347(5) 0.5184(3) 0.1969(2) 0.0324(8) Uani 1.00 1 d . . .
C(14) C 0.6093(6) 0.5548(3) 0.1229(3) 0.0405(9) Uani 1.00 1 d . . .
C(15) C 0.6606(9) 0.6293(4) 0.0340(3) 0.0588(14) Uani 1.00 1 d . . .
C(16) C 0.8359(9) 0.6618(5) 0.0174(3) 0.0704(15) Uani 1.00 1 d . . .
C(17) C 0.9651(8) 0.6281(4) 0.0885(4) 0.0590(14) Uani 1.00 1 d . . .
C(18) C 0.9150(7) 0.5545(4) 0.1799(3) 0.0463(11) Uani 1.00 1 d . . .
C(19) C 0.1246(7) -0.0226(3) 0.1545(3) 0.0438(10) Uani 1.00 1 d . . .
C(20) C 0.2529(9) -0.0677(5) 0.0490(4) 0.0680(17) Uani 1.00 1 d . . .
C(21) C -0.0486(7) -0.0600(4) 0.2006(4) 0.0494(12) Uani 1.00 1 d . . .
C(22) C -0.1791(6) -0.0306(3) 0.2987(3) 0.0427(10) Uani 1.00 1 d . . .
C(23) C -0.3601(7) -0.0838(4) 0.3363(5) 0.0587(14) Uani 1.00 1 d . . .
H(1) H 0.4673 0.1665 0.1672 0.038 Uiso 1.00 1 c R . .
H(2) H 0.3676 0.4061 0.4484 0.036 Uiso 1.00 1 c R . .
H(3) H 0.0876 0.4000 0.5806 0.041 Uiso 1.00 1 c R . .
H(4) H -0.2045 0.3750 0.7060 0.049 Uiso 1.00 1 c R . .
H(5) H -0.3873 0.2477 0.6748 0.054 Uiso 1.00 1 c R . .
H(6) H -0.2733 0.1435 0.5219 0.049 Uiso 1.00 1 c R . .
H(7) H 0.4881 0.5285 0.1335 0.048 Uiso 1.00 1 c R . .
H(8) H 0.5712 0.6578 -0.0148 0.068 Uiso 1.00 1 c R . .
H(9) H 0.8735 0.7088 -0.0462 0.070 Uiso 1.00 1 c R . .
H(10) H 1.0863 0.6549 0.0760 0.073 Uiso 1.00 1 c R . .
H(11) H 1.0021 0.5291 0.2300 0.060 Uiso 1.00 1 c R . .
H(12) H 0.3569 -0.1405 0.0608 0.087 Uiso 1.00 1 c R . .
H(13) H 0.1674 -0.0835 0.0085 0.086 Uiso 1.00 1 c R . .
H(14) H 0.3156 -0.0068 0.0116 0.086 Uiso 1.00 1 c R . .
H(15) H -0.0837 -0.1120 0.1617 0.064 Uiso 1.00 1 c R . .
H(16) H -0.4768 -0.0311 0.3116 0.075 Uiso 1.00 1 c R . .
H(17) H -0.3275 -0.1616 0.3098 0.075 Uiso 1.00 1 c R . .
H(18) H -0.3903 -0.0921 0.4116 0.075 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt(1) O(1) 2.003(3) yes . .
Pt(1) O(2) 2.076(3) yes . .
Pt(1) N(1) 1.991(3) yes . .
Pt(1) C(1) 1.958(3) yes . .
F(1) C(3) 1.360(3) yes . .
O(1) C(19) 1.283(6) yes . .
O(2) C(22) 1.258(6) yes . .
O(3) C(12) 1.220(5) yes . .
N(1) C(7) 1.358(5) yes . .
N(1) C(11) 1.344(4) yes . .
C(1) C(2) 1.391(4) yes . .
C(1) C(6) 1.417(5) yes . .
C(2) C(3) 1.373(6) yes . .
C(3) C(4) 1.390(5) yes . .
C(4) C(5) 1.395(4) yes . .
C(4) C(12) 1.495(5) yes . .
C(5) C(6) 1.385(5) yes . .
C(6) C(7) 1.471(4) yes . .
C(7) C(8) 1.384(5) yes . .
C(8) C(9) 1.387(5) yes . .
C(9) C(10) 1.376(7) yes . .
C(10) C(11) 1.376(6) yes . .
C(12) C(13) 1.496(4) yes . .
C(13) C(14) 1.387(6) yes . .
C(13) C(18) 1.392(6) yes . .
C(14) C(15) 1.382(6) yes . .
C(15) C(16) 1.338(10) yes . .
C(16) C(17) 1.376(8) yes . .
C(17) C(18) 1.397(6) yes . .
C(19) C(20) 1.516(7) yes . .
C(19) C(21) 1.372(7) yes . .
C(21) C(22) 1.400(6) yes . .
C(22) C(23) 1.508(7) yes . .
C(2) H(1) 0.950 no . .
C(5) H(2) 0.950 no . .
C(8) H(3) 0.950 no . .
C(9) H(4) 0.950 no . .
C(10) H(5) 0.950 no . .
C(11) H(6) 0.950 no . .
C(14) H(7) 0.950 no . .
C(15) H(8) 0.950 no . .
C(16) H(9) 0.950 no . .
C(17) H(10) 0.950 no . .
C(18) H(11) 0.950 no . .
C(20) H(12) 0.950 no . .
C(20) H(13) 0.950 no . .
C(20) H(14) 0.950 no . .
C(21) H(15) 0.950 no . .
C(23) H(16) 0.950 no . .
C(23) H(17) 0.950 no . .
C(23) H(18) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(1) Pt(1) O(2) 91.94(13) yes . . .
O(1) Pt(1) N(1) 174.60(14) yes . . .
O(1) Pt(1) C(1) 92.92(13) yes . . .
O(2) Pt(1) N(1) 93.46(13) yes . . .
O(2) Pt(1) C(1) 175.13(12) yes . . .
N(1) Pt(1) C(1) 81.69(13) yes . . .
Pt(1) O(1) C(19) 123.7(2) yes . . .
Pt(1) O(2) C(22) 124.0(2) yes . . .
Pt(1) N(1) C(7) 116.4(2) yes . . .
Pt(1) N(1) C(11) 123.5(3) yes . . .
C(7) N(1) C(11) 120.1(3) yes . . .
Pt(1) C(1) C(2) 127.5(2) yes . . .
Pt(1) C(1) C(6) 114.7(2) yes . . .
C(2) C(1) C(6) 117.7(3) yes . . .
C(1) C(2) C(3) 119.4(3) yes . . .
F(1) C(3) C(2) 117.5(3) yes . . .
F(1) C(3) C(4) 118.7(3) yes . . .
C(2) C(3) C(4) 123.8(3) yes . . .
C(3) C(4) C(5) 117.1(3) yes . . .
C(3) C(4) C(12) 124.2(2) yes . . .
C(5) C(4) C(12) 118.6(3) yes . . .
C(4) C(5) C(6) 120.2(3) yes . . .
C(1) C(6) C(5) 121.6(2) yes . . .
C(1) C(6) C(7) 114.0(3) yes . . .
C(5) C(6) C(7) 124.4(3) yes . . .
N(1) C(7) C(6) 113.3(3) yes . . .
N(1) C(7) C(8) 120.6(3) yes . . .
C(6) C(7) C(8) 126.2(3) yes . . .
C(7) C(8) C(9) 119.0(4) yes . . .
C(8) C(9) C(10) 119.8(3) yes . . .
C(9) C(10) C(11) 119.3(3) yes . . .
N(1) C(11) C(10) 121.3(4) yes . . .
O(3) C(12) C(4) 120.4(3) yes . . .
O(3) C(12) C(13) 120.0(3) yes . . .
C(4) C(12) C(13) 119.4(3) yes . . .
C(12) C(13) C(14) 121.5(3) yes . . .
C(12) C(13) C(18) 118.6(3) yes . . .
C(14) C(13) C(18) 119.8(3) yes . . .
C(13) C(14) C(15) 120.1(4) yes . . .
C(14) C(15) C(16) 119.7(5) yes . . .
C(15) C(16) C(17) 122.3(4) yes . . .
C(16) C(17) C(18) 119.0(5) yes . . .
C(13) C(18) C(17) 119.1(4) yes . . .
O(1) C(19) C(20) 112.3(4) yes . . .
O(1) C(19) C(21) 127.6(4) yes . . .
C(20) C(19) C(21) 120.2(5) yes . . .
C(19) C(21) C(22) 127.3(5) yes . . .
O(2) C(22) C(21) 125.4(4) yes . . .
O(2) C(22) C(23) 115.6(4) yes . . .
C(21) C(22) C(23) 119.0(5) yes . . .
C(1) C(2) H(1) 120.2 no . . .
C(3) C(2) H(1) 120.4 no . . .
C(4) C(5) H(2) 119.9 no . . .
C(6) C(5) H(2) 119.9 no . . .
C(7) C(8) H(3) 120.5 no . . .
C(9) C(8) H(3) 120.6 no . . .
C(8) C(9) H(4) 120.2 no . . .
C(10) C(9) H(4) 120.1 no . . .
C(9) C(10) H(5) 120.3 no . . .
C(11) C(10) H(5) 120.4 no . . .
N(1) C(11) H(6) 119.3 no . . .
C(10) C(11) H(6) 119.4 no . . .
C(13) C(14) H(7) 119.9 no . . .
C(15) C(14) H(7) 120.1 no . . .
C(14) C(15) H(8) 120.1 no . . .
C(16) C(15) H(8) 120.2 no . . .
C(15) C(16) H(9) 118.8 no . . .
C(17) C(16) H(9) 118.9 no . . .
C(16) C(17) H(10) 120.6 no . . .
C(18) C(17) H(10) 120.4 no . . .
C(13) C(18) H(11) 120.1 no . . .
C(17) C(18) H(11) 120.8 no . . .
C(19) C(20) H(12) 109.6 no . . .
C(19) C(20) H(13) 109.8 no . . .
C(19) C(20) H(14) 108.9 no . . .
H(12) C(20) H(13) 109.5 no . . .
H(12) C(20) H(14) 109.5 no . . .
H(13) C(20) H(14) 109.5 no . . .
C(19) C(21) H(15) 116.4 no . . .
C(22) C(21) H(15) 116.3 no . . .
C(22) C(23) H(16) 109.5 no . . .
C(22) C(23) H(17) 109.7 no . . .
C(22) C(23) H(18) 109.1 no . . .
H(16) C(23) H(17) 109.5 no . . .
H(16) C(23) H(18) 109.5 no . . .
H(17) C(23) H(18) 109.5 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(1) Pt(1) O(2) C(22) -1.1(3) ? . . . .
O(2) Pt(1) O(1) C(19) 0.7(3) ? . . . .
O(1) Pt(1) N(1) C(7) 3.6(13) ? . . . .
O(1) Pt(1) N(1) C(11) -177.1(10) ? . . . .
N(1) Pt(1) O(1) C(19) 177.9(10) ? . . . .
O(1) Pt(1) C(1) C(2) 0.4(3) ? . . . .
O(1) Pt(1) C(1) C(6) -179.9(2) ? . . . .
C(1) Pt(1) O(1) C(19) -178.9(3) ? . . . .
O(2) Pt(1) N(1) C(7) -179.2(2) ? . . . .
O(2) Pt(1) N(1) C(11) 0.1(2) ? . . . .
N(1) Pt(1) O(2) C(22) 179.1(3) ? . . . .
O(2) Pt(1) C(1) C(2) -175.0(12) ? . . . .
O(2) Pt(1) C(1) C(6) 4.8(15) ? . . . .
C(1) Pt(1) O(2) C(22) 174.2(13) ? . . . .
N(1) Pt(1) C(1) C(2) -179.9(2) ? . . . .
N(1) Pt(1) C(1) C(6) -0.2(2) ? . . . .
C(1) Pt(1) N(1) C(7) 0.4(2) ? . . . .
C(1) Pt(1) N(1) C(11) 179.7(2) ? . . . .
Pt(1) O(1) C(19) C(20) -179.4(3) ? . . . .
Pt(1) O(1) C(19) C(21) 0.9(6) ? . . . .
Pt(1) O(2) C(22) C(21) -0.0(5) ? . . . .
Pt(1) O(2) C(22) C(23) -179.2(2) ? . . . .
Pt(1) N(1) C(7) C(6) -0.5(3) ? . . . .
Pt(1) N(1) C(7) C(8) 179.4(2) ? . . . .
Pt(1) N(1) C(11) C(10) -179.1(2) ? . . . .
C(7) N(1) C(11) C(10) 0.1(4) ? . . . .
C(11) N(1) C(7) C(6) -179.8(3) ? . . . .
C(11) N(1) C(7) C(8) 0.1(4) ? . . . .
Pt(1) C(1) C(2) C(3) 178.0(2) ? . . . .
Pt(1) C(1) C(6) C(5) -179.4(2) ? . . . .
Pt(1) C(1) C(6) C(7) -0.0(2) ? . . . .
C(2) C(1) C(6) C(5) 0.4(4) ? . . . .
C(2) C(1) C(6) C(7) 179.7(2) ? . . . .
C(6) C(1) C(2) C(3) -1.7(4) ? . . . .
C(1) C(2) C(3) F(1) 178.9(2) ? . . . .
C(1) C(2) C(3) C(4) 0.5(5) ? . . . .
F(1) C(3) C(4) C(5) -176.3(2) ? . . . .
F(1) C(3) C(4) C(12) 5.3(4) ? . . . .
C(2) C(3) C(4) C(5) 2.1(4) ? . . . .
C(2) C(3) C(4) C(12) -176.3(3) ? . . . .
C(3) C(4) C(5) C(6) -3.3(4) ? . . . .
C(3) C(4) C(12) O(3) -144.9(3) ? . . . .
C(3) C(4) C(12) C(13) 39.9(4) ? . . . .
C(5) C(4) C(12) O(3) 36.8(4) ? . . . .
C(5) C(4) C(12) C(13) -138.4(3) ? . . . .
C(12) C(4) C(5) C(6) 175.1(2) ? . . . .
C(4) C(5) C(6) C(1) 2.2(4) ? . . . .
C(4) C(5) C(6) C(7) -177.1(2) ? . . . .
C(1) C(6) C(7) N(1) 0.3(3) ? . . . .
C(1) C(6) C(7) C(8) -179.6(3) ? . . . .
C(5) C(6) C(7) N(1) 179.7(2) ? . . . .
C(5) C(6) C(7) C(8) -0.2(5) ? . . . .
N(1) C(7) C(8) C(9) -0.0(3) ? . . . .
C(6) C(7) C(8) C(9) 179.9(3) ? . . . .
C(7) C(8) C(9) C(10) -0.3(5) ? . . . .
C(8) C(9) C(10) C(11) 0.6(6) ? . . . .
C(9) C(10) C(11) N(1) -0.5(6) ? . . . .
O(3) C(12) C(13) C(14) -144.6(3) ? . . . .
O(3) C(12) C(13) C(18) 31.3(4) ? . . . .
C(4) C(12) C(13) C(14) 30.6(4) ? . . . .
C(4) C(12) C(13) C(18) -153.5(3) ? . . . .
C(12) C(13) C(14) C(15) 174.2(3) ? . . . .
C(12) C(13) C(18) C(17) -175.3(3) ? . . . .
C(14) C(13) C(18) C(17) 0.6(6) ? . . . .
C(18) C(13) C(14) C(15) -1.7(5) ? . . . .
C(13) C(14) C(15) C(16) 2.8(6) ? . . . .
C(14) C(15) C(16) C(17) -2.9(8) ? . . . .
C(15) C(16) C(17) C(18) 1.9(8) ? . . . .
C(16) C(17) C(18) C(13) -0.7(7) ? . . . .
O(1) C(19) C(21) C(22) -2.8(7) ? . . . .
C(20) C(19) C(21) C(22) 177.6(4) ? . . . .
C(19) C(21) C(22) O(2) 2.2(7) ? . . . .
C(19) C(21) C(22) C(23) -178.6(4) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt(1) F(1) 3.729(2) ? . 1_455
F(1) Pt(1) 3.729(2) ? . 1_655
F(1) O(1) 3.682(3) ? . 1_655
F(1) O(2) 3.783(3) ? . 1_655
F(1) C(15) 3.743(7) ? . 2_665
F(1) C(16) 3.382(6) ? . 2_765
F(1) C(17) 3.421(5) ? . 2_765
F(1) C(19) 3.786(4) ? . 1_655
F(1) C(20) 3.685(7) ? . 2_655
O(1) F(1) 3.682(3) ? . 1_455
O(2) F(1) 3.783(3) ? . 1_455
O(2) N(1) 3.566(4) ? . 2_556
O(2) C(2) 3.584(4) ? . 1_455
O(2) C(3) 3.453(4) ? . 1_455
O(2) C(4) 3.752(4) ? . 1_455
O(2) C(11) 3.475(4) ? . 2_556
O(3) N(1) 3.116(3) ? . 1_655
O(3) C(5) 3.660(4) ? . 2_666
O(3) C(6) 3.682(4) ? . 1_655
O(3) C(7) 3.121(4) ? . 1_655
O(3) C(8) 3.444(5) ? . 1_655
O(3) C(8) 3.457(6) ? . 2_666
O(3) C(9) 3.729(5) ? . 1_655
O(3) C(10) 3.713(5) ? . 1_655
O(3) C(10) 3.756(4) ? . 2_566
O(3) C(11) 3.415(5) ? . 1_655
N(1) O(2) 3.566(4) ? . 2_556
N(1) O(3) 3.116(3) ? . 1_455
N(1) C(12) 3.637(4) ? . 1_455
C(1) C(23) 3.651(5) ? . 1_655
C(2) O(2) 3.584(4) ? . 1_655
C(2) C(15) 3.688(6) ? . 2_665
C(2) C(22) 3.456(5) ? . 1_655
C(2) C(23) 3.564(5) ? . 1_655
C(3) O(2) 3.453(4) ? . 1_655
C(3) C(22) 3.680(4) ? . 1_655
C(4) O(2) 3.752(4) ? . 1_655
C(4) C(9) 3.755(4) ? . 2_566
C(5) O(3) 3.660(4) ? . 2_666
C(5) C(8) 3.673(4) ? . 2_566
C(5) C(9) 3.420(5) ? . 2_566
C(5) C(11) 3.698(5) ? . 1_655
C(6) O(3) 3.682(4) ? . 1_455
C(7) O(3) 3.121(4) ? . 1_455
C(7) C(23) 3.615(6) ? . 2_556
C(8) O(3) 3.444(5) ? . 1_455
C(8) O(3) 3.457(6) ? . 2_666
C(8) C(5) 3.673(4) ? . 2_566
C(8) C(8) 3.681(5) ? . 2_566
C(8) C(18) 3.786(6) ? . 2_666
C(8) C(22) 3.781(5) ? . 2_556
C(8) C(23) 3.545(5) ? . 2_556
C(9) O(3) 3.729(5) ? . 1_455
C(9) C(4) 3.755(4) ? . 2_566
C(9) C(5) 3.420(5) ? . 2_566
C(9) C(12) 3.683(4) ? . 2_566
C(9) C(18) 3.725(7) ? . 2_666
C(9) C(21) 3.607(6) ? . 2_556
C(9) C(22) 3.671(5) ? . 2_556
C(10) O(3) 3.713(5) ? . 1_455
C(10) O(3) 3.756(4) ? . 2_566
C(10) C(12) 3.796(5) ? . 2_566
C(10) C(19) 3.753(6) ? . 2_556
C(10) C(21) 3.614(6) ? . 2_556
C(10) C(22) 3.650(5) ? . 2_556
C(10) C(23) 3.617(8) ? . 2_456
C(11) O(2) 3.475(4) ? . 2_556
C(11) O(3) 3.415(5) ? . 1_455
C(11) C(5) 3.698(5) ? . 1_455
C(11) C(22) 3.722(6) ? . 2_556
C(11) C(23) 3.625(7) ? . 2_456
C(12) N(1) 3.637(4) ? . 1_655
C(12) C(9) 3.683(4) ? . 2_566
C(12) C(10) 3.796(5) ? . 2_566
C(15) F(1) 3.743(7) ? . 2_665
C(15) C(2) 3.688(6) ? . 2_665
C(15) C(17) 3.589(6) ? . 2_765
C(15) C(20) 3.779(7) ? . 1_565
C(16) F(1) 3.382(6) ? . 2_765
C(16) C(16) 3.772(7) ? . 2_765
C(16) C(17) 3.552(7) ? . 2_765
C(16) C(18) 3.597(7) ? . 2_765
C(17) F(1) 3.421(5) ? . 2_765
C(17) C(15) 3.589(6) ? . 2_765
C(17) C(16) 3.552(7) ? . 2_765
C(18) C(8) 3.786(6) ? . 2_666
C(18) C(9) 3.725(7) ? . 2_666
C(18) C(16) 3.597(7) ? . 2_765
C(19) F(1) 3.786(4) ? . 1_455
C(19) C(10) 3.753(6) ? . 2_556
C(20) F(1) 3.685(7) ? . 2_655
C(20) C(15) 3.779(7) ? . 1_545
C(20) C(21) 3.784(8) ? . 2_555
C(21) C(9) 3.607(6) ? . 2_556
C(21) C(10) 3.614(6) ? . 2_556
C(21) C(20) 3.784(8) ? . 2_555
C(22) C(2) 3.456(5) ? . 1_455
C(22) C(3) 3.680(4) ? . 1_455
C(22) C(8) 3.781(5) ? . 2_556
C(22) C(9) 3.671(5) ? . 2_556
C(22) C(10) 3.650(5) ? . 2_556
C(22) C(11) 3.722(6) ? . 2_556
C(23) C(1) 3.651(5) ? . 1_455
C(23) C(2) 3.564(5) ? . 1_455
C(23) C(7) 3.615(6) ? . 2_556
C(23) C(8) 3.545(5) ? . 2_556
C(23) C(10) 3.617(8) ? . 2_456
C(23) C(11) 3.625(7) ? . 2_456
Pt(1) H(6) 3.531 ? . 2_556
Pt(1) H(16) 3.098 ? . 1_655
F(1) H(8) 2.803 ? . 2_665
F(1) H(9) 2.749 ? . 2_765
F(1) H(10) 2.865 ? . 2_765
F(1) H(12) 3.516 ? . 2_655
F(1) H(13) 3.021 ? . 2_655
O(1) H(5) 3.647 ? . 2_556
O(1) H(9) 3.099 ? . 2_665
O(1) H(14) 3.706 ? . 2_655
O(1) H(16) 2.913 ? . 1_655
O(2) H(6) 3.656 ? . 2_556
O(2) H(18) 3.736 ? . 2_456
O(3) H(2) 2.713 ? . 2_666
O(3) H(3) 2.508 ? . 2_666
O(3) H(5) 3.510 ? . 2_566
N(1) H(18) 3.526 ? . 2_556
C(1) H(9) 3.721 ? . 2_665
C(1) H(11) 3.666 ? . 1_455
C(1) H(16) 2.857 ? . 1_655
C(2) H(8) 2.901 ? . 2_665
C(2) H(9) 3.403 ? . 2_665
C(2) H(12) 3.765 ? . 2_655
C(2) H(13) 3.714 ? . 2_655
C(2) H(16) 2.863 ? . 1_655
C(3) H(8) 3.005 ? . 2_665
C(3) H(16) 3.786 ? . 1_655
C(4) H(4) 3.235 ? . 2_566
C(4) H(6) 3.732 ? . 1_655
C(5) H(3) 3.585 ? . 2_566
C(5) H(4) 3.134 ? . 2_566
C(5) H(6) 3.463 ? . 1_655
C(5) H(11) 3.684 ? . 1_455
C(5) H(18) 3.733 ? . 2_556
C(6) H(3) 3.657 ? . 2_566
C(6) H(11) 3.507 ? . 1_455
C(6) H(16) 3.788 ? . 1_655
C(6) H(18) 3.294 ? . 2_556
C(7) H(3) 3.492 ? . 2_566
C(7) H(17) 3.522 ? . 2_556
C(7) H(18) 3.080 ? . 2_556
C(8) H(2) 3.270 ? . 2_566
C(8) H(3) 3.249 ? . 2_566
C(8) H(11) 3.112 ? . 2_666
C(8) H(17) 3.122 ? . 2_556
C(8) H(18) 3.335 ? . 2_556
C(9) H(2) 3.121 ? . 2_566
C(9) H(7) 3.494 ? . 2_566
C(9) H(11) 3.013 ? . 2_666
C(9) H(15) 3.667 ? . 2_556
C(9) H(17) 3.521 ? . 2_556
C(10) H(2) 3.699 ? . 1_455
C(10) H(2) 3.752 ? . 2_566
C(10) H(16) 3.472 ? . 2_456
C(10) H(17) 3.206 ? . 2_456
C(10) H(18) 3.598 ? . 2_456
C(11) H(2) 3.546 ? . 1_455
C(11) H(16) 3.466 ? . 2_456
C(11) H(17) 3.528 ? . 2_456
C(11) H(18) 3.294 ? . 2_456
C(12) H(3) 3.463 ? . 2_666
C(12) H(4) 3.300 ? . 2_566
C(12) H(5) 3.500 ? . 2_566
C(13) H(3) 3.731 ? . 2_666
C(13) H(4) 3.493 ? . 2_566
C(13) H(5) 3.372 ? . 2_566
C(13) H(9) 3.577 ? . 2_765
C(14) H(4) 3.117 ? . 2_566
C(14) H(5) 3.490 ? . 2_566
C(14) H(8) 3.627 ? . 2_665
C(14) H(10) 3.637 ? . 1_455
C(14) H(10) 3.626 ? . 2_765
C(14) H(12) 3.500 ? . 1_565
C(15) H(1) 3.361 ? . 2_665
C(15) H(7) 3.522 ? . 2_665
C(15) H(10) 3.544 ? . 2_765
C(15) H(12) 2.861 ? . 1_565
C(16) H(1) 3.561 ? . 2_665
C(16) H(12) 3.396 ? . 1_565
C(16) H(14) 3.783 ? . 2_665
C(16) H(15) 3.653 ? . 1_665
C(17) H(4) 3.455 ? . 2_666
C(17) H(7) 3.628 ? . 1_655
C(17) H(9) 3.787 ? . 2_765
C(17) H(15) 3.166 ? . 1_665
C(18) H(3) 3.228 ? . 2_666
C(18) H(4) 3.100 ? . 2_666
C(18) H(9) 3.466 ? . 2_765
C(18) H(17) 3.650 ? . 1_665
C(19) H(5) 3.529 ? . 2_556
C(19) H(9) 3.691 ? . 2_665
C(19) H(13) 3.150 ? . 2_555
C(19) H(16) 3.779 ? . 1_655
C(20) H(1) 3.163 ? . 2_655
C(20) H(8) 3.360 ? . 1_545
C(20) H(10) 3.653 ? . 1_445
C(20) H(13) 3.121 ? . 2_555
C(20) H(14) 3.246 ? . 2_655
C(20) H(15) 3.415 ? . 2_555
C(21) H(1) 3.666 ? . 1_455
C(21) H(4) 3.700 ? . 2_556
C(21) H(5) 3.727 ? . 2_556
C(21) H(10) 3.639 ? . 1_445
C(21) H(13) 3.130 ? . 2_555
C(21) H(14) 3.552 ? . 2_555
C(22) H(1) 3.417 ? . 1_455
C(23) H(1) 3.463 ? . 1_455
C(23) H(3) 3.710 ? . 2_556
C(23) H(5) 2.967 ? . 2_456
C(23) H(6) 2.970 ? . 2_456
H(1) C(15) 3.361 ? . 2_665
H(1) C(16) 3.561 ? . 2_665
H(1) C(20) 3.163 ? . 2_655
H(1) C(21) 3.666 ? . 1_655
H(1) C(22) 3.417 ? . 1_655
H(1) C(23) 3.463 ? . 1_655
H(1) H(8) 2.626 ? . 2_665
H(1) H(9) 3.038 ? . 2_665
H(1) H(12) 2.952 ? . 2_655
H(1) H(13) 3.002 ? . 2_655
H(1) H(14) 2.996 ? . 2_655
H(1) H(15) 3.744 ? . 1_655
H(1) H(16) 2.735 ? . 1_655
H(2) O(3) 2.713 ? . 2_666
H(2) C(8) 3.270 ? . 2_566
H(2) C(9) 3.121 ? . 2_566
H(2) C(10) 3.699 ? . 1_655
H(2) C(10) 3.752 ? . 2_566
H(2) C(11) 3.546 ? . 1_655
H(2) H(2) 3.768 ? . 2_666
H(2) H(3) 3.353 ? . 2_566
H(2) H(4) 3.103 ? . 2_566
H(2) H(5) 3.729 ? . 1_655
H(2) H(6) 3.478 ? . 1_655
H(2) H(18) 3.789 ? . 2_556
H(3) O(3) 2.508 ? . 2_666
H(3) C(5) 3.585 ? . 2_566
H(3) C(6) 3.657 ? . 2_566
H(3) C(7) 3.492 ? . 2_566
H(3) C(8) 3.249 ? . 2_566
H(3) C(12) 3.463 ? . 2_666
H(3) C(13) 3.731 ? . 2_666
H(3) C(18) 3.228 ? . 2_666
H(3) C(23) 3.710 ? . 2_556
H(3) H(2) 3.353 ? . 2_566
H(3) H(3) 3.060 ? . 2_566
H(3) H(11) 2.583 ? . 2_666
H(3) H(17) 3.105 ? . 2_556
H(3) H(18) 3.545 ? . 2_556
H(4) C(4) 3.235 ? . 2_566
H(4) C(5) 3.134 ? . 2_566
H(4) C(12) 3.300 ? . 2_566
H(4) C(13) 3.493 ? . 2_566
H(4) C(14) 3.117 ? . 2_566
H(4) C(17) 3.455 ? . 2_666
H(4) C(18) 3.100 ? . 2_666
H(4) C(21) 3.700 ? . 2_556
H(4) H(2) 3.103 ? . 2_566
H(4) H(7) 2.625 ? . 2_566
H(4) H(10) 3.082 ? . 2_666
H(4) H(11) 2.369 ? . 2_666
H(4) H(15) 3.562 ? . 2_556
H(4) H(17) 3.755 ? . 2_556
H(5) O(1) 3.647 ? . 2_556
H(5) O(3) 3.510 ? . 2_566
H(5) C(12) 3.500 ? . 2_566
H(5) C(13) 3.372 ? . 2_566
H(5) C(14) 3.490 ? . 2_566
H(5) C(19) 3.529 ? . 2_556
H(5) C(21) 3.727 ? . 2_556
H(5) C(23) 2.967 ? . 2_456
H(5) H(2) 3.729 ? . 1_455
H(5) H(7) 3.644 ? . 2_566
H(5) H(12) 3.522 ? . 2_556
H(5) H(16) 2.886 ? . 2_456
H(5) H(17) 2.420 ? . 2_456
H(5) H(18) 3.142 ? . 2_456
H(6) Pt(1) 3.531 ? . 2_556
H(6) O(2) 3.656 ? . 2_556
H(6) C(4) 3.732 ? . 1_455
H(6) C(5) 3.463 ? . 1_455
H(6) C(23) 2.970 ? . 2_456
H(6) H(2) 3.478 ? . 1_455
H(6) H(16) 2.855 ? . 2_456
H(6) H(17) 3.074 ? . 2_456
H(6) H(18) 2.504 ? . 2_456
H(7) C(9) 3.494 ? . 2_566
H(7) C(15) 3.522 ? . 2_665
H(7) C(17) 3.628 ? . 1_455
H(7) H(4) 2.625 ? . 2_566
H(7) H(5) 3.644 ? . 2_566
H(7) H(7) 3.584 ? . 2_665
H(7) H(8) 2.985 ? . 2_665
H(7) H(10) 2.953 ? . 1_455
H(7) H(11) 3.308 ? . 1_455
H(7) H(12) 3.685 ? . 1_565
H(8) F(1) 2.803 ? . 2_665
H(8) C(2) 2.901 ? . 2_665
H(8) C(3) 3.005 ? . 2_665
H(8) C(14) 3.627 ? . 2_665
H(8) C(20) 3.360 ? . 1_565
H(8) H(1) 2.626 ? . 2_665
H(8) H(7) 2.985 ? . 2_665
H(8) H(10) 3.301 ? . 1_455
H(8) H(10) 3.751 ? . 2_765
H(8) H(12) 2.545 ? . 1_565
H(8) H(13) 3.423 ? . 1_565
H(8) H(14) 3.767 ? . 1_565
H(9) F(1) 2.749 ? . 2_765
H(9) O(1) 3.099 ? . 2_665
H(9) C(1) 3.721 ? . 2_665
H(9) C(2) 3.403 ? . 2_665
H(9) C(13) 3.577 ? . 2_765
H(9) C(17) 3.787 ? . 2_765
H(9) C(18) 3.466 ? . 2_765
H(9) C(19) 3.691 ? . 2_665
H(9) H(1) 3.038 ? . 2_665
H(9) H(11) 3.666 ? . 2_765
H(9) H(12) 3.526 ? . 1_565
H(9) H(13) 3.799 ? . 1_665
H(9) H(14) 3.343 ? . 2_665
H(9) H(15) 3.739 ? . 1_665
H(10) F(1) 2.865 ? . 2_765
H(10) C(14) 3.637 ? . 1_655
H(10) C(14) 3.626 ? . 2_765
H(10) C(15) 3.544 ? . 2_765
H(10) C(20) 3.653 ? . 1_665
H(10) C(21) 3.639 ? . 1_665
H(10) H(4) 3.082 ? . 2_666
H(10) H(7) 2.953 ? . 1_655
H(10) H(8) 3.301 ? . 1_655
H(10) H(8) 3.751 ? . 2_765
H(10) H(12) 3.381 ? . 1_665
H(10) H(13) 3.192 ? . 1_665
H(10) H(15) 2.861 ? . 1_665
H(11) C(1) 3.666 ? . 1_655
H(11) C(5) 3.684 ? . 1_655
H(11) C(6) 3.507 ? . 1_655
H(11) C(8) 3.112 ? . 2_666
H(11) C(9) 3.013 ? . 2_666
H(11) H(3) 2.583 ? . 2_666
H(11) H(4) 2.369 ? . 2_666
H(11) H(7) 3.308 ? . 1_655
H(11) H(9) 3.666 ? . 2_765
H(11) H(17) 3.751 ? . 1_665
H(12) F(1) 3.516 ? . 2_655
H(12) C(2) 3.765 ? . 2_655
H(12) C(14) 3.500 ? . 1_545
H(12) C(15) 2.861 ? . 1_545
H(12) C(16) 3.396 ? . 1_545
H(12) H(1) 2.952 ? . 2_655
H(12) H(5) 3.522 ? . 2_556
H(12) H(7) 3.685 ? . 1_545
H(12) H(8) 2.545 ? . 1_545
H(12) H(9) 3.526 ? . 1_545
H(12) H(10) 3.381 ? . 1_445
H(12) H(14) 3.123 ? . 2_655
H(13) F(1) 3.021 ? . 2_655
H(13) C(2) 3.714 ? . 2_655
H(13) C(19) 3.150 ? . 2_555
H(13) C(20) 3.121 ? . 2_555
H(13) C(21) 3.130 ? . 2_555
H(13) H(1) 3.002 ? . 2_655
H(13) H(8) 3.423 ? . 1_545
H(13) H(9) 3.799 ? . 1_445
H(13) H(10) 3.192 ? . 1_445
H(13) H(13) 2.571 ? . 2_555
H(13) H(14) 3.262 ? . 2_555
H(13) H(15) 2.956 ? . 2_555
H(14) O(1) 3.706 ? . 2_655
H(14) C(16) 3.783 ? . 2_665
H(14) C(20) 3.246 ? . 2_655
H(14) C(21) 3.552 ? . 2_555
H(14) H(1) 2.996 ? . 2_655
H(14) H(8) 3.767 ? . 1_545
H(14) H(9) 3.343 ? . 2_665
H(14) H(12) 3.123 ? . 2_655
H(14) H(13) 3.262 ? . 2_555
H(14) H(14) 2.554 ? . 2_655
H(14) H(15) 3.014 ? . 2_555
H(15) C(9) 3.667 ? . 2_556
H(15) C(16) 3.653 ? . 1_445
H(15) C(17) 3.166 ? . 1_445
H(15) C(20) 3.415 ? . 2_555
H(15) H(1) 3.744 ? . 1_455
H(15) H(4) 3.562 ? . 2_556
H(15) H(9) 3.739 ? . 1_445
H(15) H(10) 2.861 ? . 1_445
H(15) H(13) 2.956 ? . 2_555
H(15) H(14) 3.014 ? . 2_555
H(16) Pt(1) 3.098 ? . 1_455
H(16) O(1) 2.913 ? . 1_455
H(16) C(1) 2.857 ? . 1_455
H(16) C(2) 2.863 ? . 1_455
H(16) C(3) 3.786 ? . 1_455
H(16) C(6) 3.788 ? . 1_455
H(16) C(10) 3.472 ? . 2_456
H(16) C(11) 3.466 ? . 2_456
H(16) C(19) 3.779 ? . 1_455
H(16) H(1) 2.735 ? . 1_455
H(16) H(5) 2.886 ? . 2_456
H(16) H(6) 2.855 ? . 2_456
H(17) C(7) 3.522 ? . 2_556
H(17) C(8) 3.122 ? . 2_556
H(17) C(9) 3.521 ? . 2_556
H(17) C(10) 3.206 ? . 2_456
H(17) C(11) 3.528 ? . 2_456
H(17) C(18) 3.650 ? . 1_445
H(17) H(3) 3.105 ? . 2_556
H(17) H(4) 3.755 ? . 2_556
H(17) H(5) 2.420 ? . 2_456
H(17) H(6) 3.074 ? . 2_456
H(17) H(11) 3.751 ? . 1_445
H(18) O(2) 3.736 ? . 2_456
H(18) N(1) 3.526 ? . 2_556
H(18) C(5) 3.733 ? . 2_556
H(18) C(6) 3.294 ? . 2_556
H(18) C(7) 3.080 ? . 2_556
H(18) C(8) 3.335 ? . 2_556
H(18) C(10) 3.598 ? . 2_456
H(18) C(11) 3.294 ? . 2_456
H(18) H(2) 3.789 ? . 2_556
H(18) H(3) 3.545 ? . 2_556
H(18) H(5) 3.142 ? . 2_456
H(18) H(6) 2.504 ? . 2_456
H(18) H(18) 3.150 ? . 2_456
####################################################################### 
# 
# 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___Pt-1c
_database_code_depnum_ccdc_archive 'CCDC 1578230'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C23 H17 F2 N O3 Pt '
_chemical_formula_moiety         'C23 H17 F2 N O3 Pt '
_chemical_formula_weight         588.48
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   11.922(3)
_cell_length_b                   12.312(2)
_cell_length_c                   14.055(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.866(3)
_cell_angle_gamma                90.0000
_cell_volume                     2002.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6310
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      30.7
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128.00
_exptl_absorpt_coefficient_mu    7.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  1.000

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_ambient_temperature      293.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            17067
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_theta_max         30.67
_diffrn_measured_fraction_theta_max 0.892
_diffrn_reflns_theta_full        30.67
_diffrn_measured_fraction_theta_full 0.892
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 3.0 sigma(F²).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5540
_reflns_number_gt                4319
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0431
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         4319
_refine_ls_number_parameters     288
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    11.3147    -0.0478    8.1253
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.83
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Pt(1) Pt 0.046780(10) 0.097650(10) 0.382690(10) 0.04151(5) Uani 1.00 1 d . . .
F(1) F 0.4465(2) -0.1178(2) 0.4477(3) 0.0660(9) Uani 1.00 1 d . . .
F(2) F 0.1055(3) -0.3225(2) 0.3851(2) 0.0659(9) Uani 1.00 1 d . . .
O(1) O -0.0697(3) 0.2268(2) 0.3675(2) 0.0536(9) Uani 1.00 1 d . . .
O(2) O 0.1812(3) 0.1990(2) 0.4019(2) 0.0535(9) Uani 1.00 1 d . . .
O(3) O 0.3532(5) -0.3878(3) 0.4886(3) 0.0763(14) Uani 1.00 1 d . . .
N(1) N -0.0732(3) -0.0189(3) 0.3653(2) 0.0445(9) Uani 1.00 1 d . . .
C(1) C 0.1493(3) -0.0285(3) 0.3989(3) 0.0406(9) Uani 1.00 1 d . . .
C(2) C 0.2691(4) -0.0256(3) 0.4215(3) 0.0466(11) Uani 1.00 1 d . . .
C(3) C 0.3292(4) -0.1200(4) 0.4273(4) 0.0487(12) Uani 1.00 1 d . . .
C(4) C 0.2780(4) -0.2229(3) 0.4147(3) 0.0470(11) Uani 1.00 1 d . . .
C(5) C 0.1586(4) -0.2235(3) 0.3968(3) 0.0478(11) Uani 1.00 1 d . . .
C(6) C 0.0913(4) -0.1304(3) 0.3872(3) 0.0444(10) Uani 1.00 1 d . . .
C(7) C -0.0351(4) -0.1230(3) 0.3694(3) 0.0448(10) Uani 1.00 1 d . . .
C(8) C -0.1122(5) -0.2087(4) 0.3589(4) 0.0588(14) Uani 1.00 1 d . . .
C(9) C -0.2284(5) -0.1863(5) 0.3456(4) 0.0709(17) Uani 1.00 1 d . . .
C(10) C -0.2662(5) -0.0807(6) 0.3431(5) 0.0727(19) Uani 1.00 1 d . . .
C(11) C -0.1863(4) 0.0006(4) 0.3526(4) 0.0570(13) Uani 1.00 1 d . . .
C(12) C 0.3485(4) -0.3247(3) 0.4214(3) 0.0503(11) Uani 1.00 1 d . . .
C(13) C 0.4124(3) -0.3432(3) 0.3446(3) 0.0449(10) Uani 1.00 1 d . . .
C(14) C 0.3945(5) -0.2782(4) 0.2622(3) 0.0585(14) Uani 1.00 1 d . . .
C(15) C 0.4557(6) -0.2954(6) 0.1915(4) 0.078(2) Uani 1.00 1 d . . .
C(16) C 0.5339(7) -0.3791(6) 0.2043(6) 0.088(2) Uani 1.00 1 d . . .
C(17) C 0.5514(5) -0.4448(5) 0.2851(6) 0.078(2) Uani 1.00 1 d . . .
C(18) C 0.4912(4) -0.4281(4) 0.3553(4) 0.0564(13) Uani 1.00 1 d . . .
C(19) C -0.0384(5) 0.3260(4) 0.3786(3) 0.0524(12) Uani 1.00 1 d . . .
C(20) C -0.1354(4) 0.4064(3) 0.3642(4) 0.0495(12) Uani 1.00 1 d . . .
C(21) C 0.0752(5) 0.3637(4) 0.3968(4) 0.0588(14) Uani 1.00 1 d . . .
C(22) C 0.1754(4) 0.3028(3) 0.4068(3) 0.0532(12) Uani 1.00 1 d . . .
C(23) C 0.2924(6) 0.3566(5) 0.4254(6) 0.081(2) Uani 1.00 1 d . . .
H(1) H 0.3089 0.0418 0.4324 0.058 Uiso 1.00 1 c R . .
H(2) H -0.0853 -0.2815 0.3610 0.069 Uiso 1.00 1 c R . .
H(3) H -0.2826 -0.2442 0.3380 0.083 Uiso 1.00 1 c R . .
H(4) H -0.3459 -0.0644 0.3349 0.086 Uiso 1.00 1 c R . .
H(5) H -0.2118 0.0739 0.3505 0.067 Uiso 1.00 1 c R . .
H(6) H 0.3399 -0.2206 0.2544 0.071 Uiso 1.00 1 c R . .
H(7) H 0.4433 -0.2505 0.1349 0.098 Uiso 1.00 1 c R . .
H(8) H 0.5772 -0.3909 0.1566 0.112 Uiso 1.00 1 c R . .
H(9) H 0.6055 -0.5026 0.2920 0.094 Uiso 1.00 1 c R . .
H(10) H 0.5031 -0.4743 0.4109 0.066 Uiso 1.00 1 c R . .
H(11) H -0.1569 0.4277 0.2973 0.060 Uiso 1.00 1 c R . .
H(12) H -0.1110 0.4683 0.4040 0.060 Uiso 1.00 1 c R . .
H(13) H -0.1999 0.3741 0.3820 0.060 Uiso 1.00 1 c R . .
H(14) H 0.0851 0.4402 0.4033 0.070 Uiso 1.00 1 c R . .
H(15) H 0.3227 0.3630 0.4941 0.095 Uiso 1.00 1 c R . .
H(16) H 0.2857 0.4268 0.3964 0.095 Uiso 1.00 1 c R . .
H(17) H 0.3429 0.3134 0.3981 0.095 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt(1) O(1) 2.088(3) yes . .
Pt(1) O(2) 1.998(3) yes . .
Pt(1) N(1) 2.000(3) yes . .
Pt(1) C(1) 1.955(4) yes . .
F(1) C(3) 1.359(6) yes . .
F(2) C(5) 1.364(5) yes . .
O(1) C(19) 1.276(6) yes . .
O(2) C(22) 1.282(5) yes . .
O(3) C(12) 1.214(6) yes . .
N(1) C(7) 1.357(6) yes . .
N(1) C(11) 1.339(6) yes . .
C(1) C(2) 1.387(6) yes . .
C(1) C(6) 1.423(6) yes . .
C(2) C(3) 1.358(6) yes . .
C(3) C(4) 1.399(6) yes . .
C(4) C(5) 1.386(7) yes . .
C(4) C(12) 1.500(6) yes . .
C(5) C(6) 1.387(6) yes . .
C(6) C(7) 1.470(7) yes . .
C(7) C(8) 1.384(7) yes . .
C(8) C(9) 1.381(9) yes . .
C(9) C(10) 1.374(10) yes . .
C(10) C(11) 1.367(8) yes . .
C(12) C(13) 1.479(7) yes . .
C(13) C(14) 1.383(6) yes . .
C(13) C(18) 1.390(6) yes . .
C(14) C(15) 1.383(10) yes . .
C(15) C(16) 1.372(11) yes . .
C(16) C(17) 1.369(11) yes . .
C(17) C(18) 1.367(10) yes . .
C(19) C(20) 1.499(7) yes . .
C(19) C(21) 1.396(8) yes . .
C(21) C(22) 1.390(8) yes . .
C(22) C(23) 1.509(9) yes . .
C(2) H(1) 0.950 no . .
C(8) H(2) 0.950 no . .
C(9) H(3) 0.950 no . .
C(10) H(4) 0.950 no . .
C(11) H(5) 0.950 no . .
C(14) H(6) 0.950 no . .
C(15) H(7) 0.950 no . .
C(16) H(8) 0.950 no . .
C(17) H(9) 0.950 no . .
C(18) H(10) 0.950 no . .
C(20) H(11) 0.950 no . .
C(20) H(12) 0.950 no . .
C(20) H(13) 0.950 no . .
C(21) H(14) 0.950 no . .
C(23) H(15) 0.950 no . .
C(23) H(16) 0.950 no . .
C(23) H(17) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(1) Pt(1) O(2) 91.76(13) yes . . .
O(1) Pt(1) N(1) 95.45(15) yes . . .
O(1) Pt(1) C(1) 176.79(17) yes . . .
O(2) Pt(1) N(1) 172.79(15) yes . . .
O(2) Pt(1) C(1) 91.22(16) yes . . .
N(1) Pt(1) C(1) 81.57(17) yes . . .
Pt(1) O(1) C(19) 123.3(3) yes . . .
Pt(1) O(2) C(22) 125.3(3) yes . . .
Pt(1) N(1) C(7) 116.7(3) yes . . .
Pt(1) N(1) C(11) 123.7(3) yes . . .
C(7) N(1) C(11) 119.5(4) yes . . .
Pt(1) C(1) C(2) 126.0(3) yes . . .
Pt(1) C(1) C(6) 114.4(3) yes . . .
C(2) C(1) C(6) 119.6(3) yes . . .
C(1) C(2) C(3) 119.4(4) yes . . .
F(1) C(3) C(2) 119.8(4) yes . . .
F(1) C(3) C(4) 116.1(4) yes . . .
C(2) C(3) C(4) 124.1(4) yes . . .
C(3) C(4) C(5) 115.2(4) yes . . .
C(3) C(4) C(12) 121.9(4) yes . . .
C(5) C(4) C(12) 122.9(4) yes . . .
F(2) C(5) C(4) 116.9(4) yes . . .
F(2) C(5) C(6) 119.1(4) yes . . .
C(4) C(5) C(6) 123.9(4) yes . . .
C(1) C(6) C(5) 117.7(4) yes . . .
C(1) C(6) C(7) 114.5(4) yes . . .
C(5) C(6) C(7) 127.8(4) yes . . .
N(1) C(7) C(6) 112.7(4) yes . . .
N(1) C(7) C(8) 120.5(4) yes . . .
C(6) C(7) C(8) 126.8(4) yes . . .
C(7) C(8) C(9) 118.8(5) yes . . .
C(8) C(9) C(10) 120.3(6) yes . . .
C(9) C(10) C(11) 118.3(5) yes . . .
N(1) C(11) C(10) 122.5(5) yes . . .
O(3) C(12) C(4) 120.3(5) yes . . .
O(3) C(12) C(13) 122.2(4) yes . . .
C(4) C(12) C(13) 117.5(4) yes . . .
C(12) C(13) C(14) 121.3(4) yes . . .
C(12) C(13) C(18) 119.4(4) yes . . .
C(14) C(13) C(18) 119.4(5) yes . . .
C(13) C(14) C(15) 120.7(5) yes . . .
C(14) C(15) C(16) 118.7(6) yes . . .
C(15) C(16) C(17) 121.0(8) yes . . .
C(16) C(17) C(18) 120.6(6) yes . . .
C(13) C(18) C(17) 119.6(5) yes . . .
O(1) C(19) C(20) 115.0(4) yes . . .
O(1) C(19) C(21) 125.7(5) yes . . .
C(20) C(19) C(21) 119.2(4) yes . . .
C(19) C(21) C(22) 127.7(4) yes . . .
O(2) C(22) C(21) 126.0(5) yes . . .
O(2) C(22) C(23) 112.8(4) yes . . .
C(21) C(22) C(23) 121.1(4) yes . . .
C(1) C(2) H(1) 120.4 no . . .
C(3) C(2) H(1) 120.2 no . . .
C(7) C(8) H(2) 120.4 no . . .
C(9) C(8) H(2) 120.8 no . . .
C(8) C(9) H(3) 119.9 no . . .
C(10) C(9) H(3) 119.8 no . . .
C(9) C(10) H(4) 121.0 no . . .
C(11) C(10) H(4) 120.7 no . . .
N(1) C(11) H(5) 118.7 no . . .
C(10) C(11) H(5) 118.8 no . . .
C(13) C(14) H(6) 119.5 no . . .
C(15) C(14) H(6) 119.8 no . . .
C(14) C(15) H(7) 120.5 no . . .
C(16) C(15) H(7) 120.7 no . . .
C(15) C(16) H(8) 119.3 no . . .
C(17) C(16) H(8) 119.7 no . . .
C(16) C(17) H(9) 119.5 no . . .
C(18) C(17) H(9) 119.9 no . . .
C(13) C(18) H(10) 120.2 no . . .
C(17) C(18) H(10) 120.3 no . . .
C(19) C(20) H(11) 109.4 no . . .
C(19) C(20) H(12) 109.5 no . . .
C(19) C(20) H(13) 109.6 no . . .
H(11) C(20) H(12) 109.5 no . . .
H(11) C(20) H(13) 109.5 no . . .
H(12) C(20) H(13) 109.5 no . . .
C(19) C(21) H(14) 116.1 no . . .
C(22) C(21) H(14) 116.2 no . . .
C(22) C(23) H(15) 108.9 no . . .
C(22) C(23) H(16) 110.2 no . . .
C(22) C(23) H(17) 109.4 no . . .
H(15) C(23) H(16) 109.5 no . . .
H(15) C(23) H(17) 109.5 no . . .
H(16) C(23) H(17) 109.5 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(1) Pt(1) O(2) C(22) 3.8(4) ? . . . .
O(2) Pt(1) O(1) C(19) -4.6(4) ? . . . .
O(1) Pt(1) N(1) C(7) 179.7(3) ? . . . .
O(1) Pt(1) N(1) C(11) -2.0(4) ? . . . .
N(1) Pt(1) O(1) C(19) 175.5(3) ? . . . .
O(1) Pt(1) C(1) C(2) -154(2) ? . . . .
O(1) Pt(1) C(1) C(6) 25(2) ? . . . .
C(1) Pt(1) O(1) C(19) 153(2) ? . . . .
O(2) Pt(1) N(1) C(7) -0.1(14) ? . . . .
O(2) Pt(1) N(1) C(11) 178.2(11) ? . . . .
N(1) Pt(1) O(2) C(22) -176.4(11) ? . . . .
O(2) Pt(1) C(1) C(2) 3.4(4) ? . . . .
O(2) Pt(1) C(1) C(6) -177.6(3) ? . . . .
C(1) Pt(1) O(2) C(22) -175.0(4) ? . . . .
N(1) Pt(1) C(1) C(2) -176.8(4) ? . . . .
N(1) Pt(1) C(1) C(6) 2.2(3) ? . . . .
C(1) Pt(1) N(1) C(7) -1.5(3) ? . . . .
C(1) Pt(1) N(1) C(11) 176.8(4) ? . . . .
Pt(1) O(1) C(19) C(20) 179.8(2) ? . . . .
Pt(1) O(1) C(19) C(21) 3.6(7) ? . . . .
Pt(1) O(2) C(22) C(21) -1.9(7) ? . . . .
Pt(1) O(2) C(22) C(23) 177.9(4) ? . . . .
Pt(1) N(1) C(7) C(6) 0.4(4) ? . . . .
Pt(1) N(1) C(7) C(8) 179.5(3) ? . . . .
Pt(1) N(1) C(11) C(10) -178.5(4) ? . . . .
C(7) N(1) C(11) C(10) -0.3(6) ? . . . .
C(11) N(1) C(7) C(6) -177.9(4) ? . . . .
C(11) N(1) C(7) C(8) 1.1(6) ? . . . .
Pt(1) C(1) C(2) C(3) -177.8(4) ? . . . .
Pt(1) C(1) C(6) C(5) 179.5(3) ? . . . .
Pt(1) C(1) C(6) C(7) -2.7(5) ? . . . .
C(2) C(1) C(6) C(5) -1.5(6) ? . . . .
C(2) C(1) C(6) C(7) 176.4(4) ? . . . .
C(6) C(1) C(2) C(3) 3.2(7) ? . . . .
C(1) C(2) C(3) F(1) 178.9(4) ? . . . .
C(1) C(2) C(3) C(4) -2.0(8) ? . . . .
F(1) C(3) C(4) C(5) 178.2(4) ? . . . .
F(1) C(3) C(4) C(12) -1.2(7) ? . . . .
C(2) C(3) C(4) C(5) -1.0(8) ? . . . .
C(2) C(3) C(4) C(12) 179.7(5) ? . . . .
C(3) C(4) C(5) F(2) -179.4(4) ? . . . .
C(3) C(4) C(5) C(6) 2.9(7) ? . . . .
C(3) C(4) C(12) O(3) 112.3(6) ? . . . .
C(3) C(4) C(12) C(13) -66.8(6) ? . . . .
C(5) C(4) C(12) O(3) -67.0(6) ? . . . .
C(5) C(4) C(12) C(13) 113.9(5) ? . . . .
C(12) C(4) C(5) F(2) -0.1(6) ? . . . .
C(12) C(4) C(5) C(6) -177.8(4) ? . . . .
F(2) C(5) C(6) C(1) -179.4(4) ? . . . .
F(2) C(5) C(6) C(7) 3.1(7) ? . . . .
C(4) C(5) C(6) C(1) -1.7(7) ? . . . .
C(4) C(5) C(6) C(7) -179.3(4) ? . . . .
C(1) C(6) C(7) N(1) 1.4(5) ? . . . .
C(1) C(6) C(7) C(8) -177.5(4) ? . . . .
C(5) C(6) C(7) N(1) 179.1(4) ? . . . .
C(5) C(6) C(7) C(8) 0.1(6) ? . . . .
N(1) C(7) C(8) C(9) -0.9(7) ? . . . .
C(6) C(7) C(8) C(9) 178.0(5) ? . . . .
C(7) C(8) C(9) C(10) -0.2(7) ? . . . .
C(8) C(9) C(10) C(11) 1.0(10) ? . . . .
C(9) C(10) C(11) N(1) -0.8(9) ? . . . .
O(3) C(12) C(13) C(14) 171.6(4) ? . . . .
O(3) C(12) C(13) C(18) -8.0(7) ? . . . .
C(4) C(12) C(13) C(14) -9.4(6) ? . . . .
C(4) C(12) C(13) C(18) 171.0(4) ? . . . .
C(12) C(13) C(14) C(15) 179.2(5) ? . . . .
C(12) C(13) C(18) C(17) -179.3(4) ? . . . .
C(14) C(13) C(18) C(17) 1.2(7) ? . . . .
C(18) C(13) C(14) C(15) -1.2(7) ? . . . .
C(13) C(14) C(15) C(16) 0.6(9) ? . . . .
C(14) C(15) C(16) C(17) 0.2(8) ? . . . .
C(15) C(16) C(17) C(18) -0.3(9) ? . . . .
C(16) C(17) C(18) C(13) -0.4(9) ? . . . .
O(1) C(19) C(21) C(22) -0.1(7) ? . . . .
C(20) C(19) C(21) C(22) -176.2(5) ? . . . .
C(19) C(21) C(22) O(2) -0.9(9) ? . . . .
C(19) C(21) C(22) C(23) 179.3(5) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt(1) C(7) 3.534(4) ? . 3_556
F(1) F(1) 3.362(4) ? . 3_656
F(1) C(15) 3.566(7) ? . 4_545
F(1) C(16) 3.506(9) ? . 4_545
F(2) O(1) 3.525(5) ? . 2_545
F(2) C(19) 3.599(6) ? . 3_556
O(1) F(2) 3.525(5) ? . 2_555
O(2) C(9) 3.461(7) ? . 3_556
O(3) C(18) 3.382(6) ? . 3_646
O(3) C(23) 3.302(7) ? . 1_545
C(1) C(11) 3.431(7) ? . 3_556
C(2) C(10) 3.567(9) ? . 3_556
C(2) C(11) 3.558(8) ? . 3_556
C(7) Pt(1) 3.534(4) ? . 3_556
C(9) O(2) 3.461(7) ? . 3_556
C(10) C(2) 3.567(9) ? . 3_556
C(11) C(1) 3.431(7) ? . 3_556
C(11) C(2) 3.558(8) ? . 3_556
C(15) F(1) 3.566(8) ? . 4_544
C(16) F(1) 3.506(9) ? . 4_544
C(18) O(3) 3.382(6) ? . 3_646
C(19) F(2) 3.599(6) ? . 3_556
C(23) O(3) 3.302(7) ? . 1_565
F(1) H(1) 3.141 ? . 3_656
F(1) H(4) 3.309 ? . 1_655
F(1) H(7) 3.099 ? . 4_545
F(1) H(8) 3.136 ? . 2_655
F(1) H(8) 2.978 ? . 4_545
F(1) H(9) 3.570 ? . 2_655
F(2) H(12) 3.453 ? . 3_556
F(2) H(13) 3.259 ? . 3_556
F(2) H(14) 2.948 ? . 1_545
O(1) H(6) 3.330 ? . 2_555
O(2) H(8) 3.367 ? . 2_655
O(3) H(7) 2.688 ? . 4_545
O(3) H(9) 3.292 ? . 3_646
O(3) H(10) 2.579 ? . 3_646
O(3) H(13) 2.875 ? . 3_556
O(3) H(15) 3.093 ? . 1_545
O(3) H(16) 2.653 ? . 1_545
C(1) H(5) 3.466 ? . 3_556
C(1) H(11) 2.833 ? . 2_545
C(2) H(4) 3.505 ? . 3_556
C(2) H(5) 3.485 ? . 3_556
C(2) H(8) 2.876 ? . 2_655
C(2) H(11) 3.099 ? . 2_545
C(3) H(7) 3.318 ? . 4_545
C(3) H(8) 3.350 ? . 2_655
C(3) H(11) 3.380 ? . 2_545
C(4) H(7) 3.263 ? . 4_545
C(4) H(11) 3.513 ? . 2_545
C(5) H(11) 3.300 ? . 2_545
C(5) H(13) 3.551 ? . 3_556
C(6) H(11) 2.970 ? . 2_545
C(9) H(15) 3.505 ? . 3_556
C(9) H(16) 3.587 ? . 2_545
C(9) H(17) 3.370 ? . 2_545
C(10) H(1) 3.349 ? . 3_556
C(10) H(16) 3.320 ? . 2_545
C(10) H(17) 3.542 ? . 2_545
C(11) H(16) 3.535 ? . 2_545
C(12) H(7) 3.085 ? . 4_545
C(12) H(10) 3.579 ? . 3_646
C(12) H(16) 3.150 ? . 1_545
C(13) H(5) 3.337 ? . 2_545
C(13) H(15) 3.426 ? . 3_656
C(13) H(16) 3.370 ? . 1_545
C(14) H(5) 2.986 ? . 2_545
C(14) H(9) 3.477 ? . 2_655
C(14) H(13) 3.279 ? . 2_545
C(15) H(3) 3.361 ? . 1_655
C(15) H(4) 3.548 ? . 2_545
C(15) H(5) 3.251 ? . 2_545
C(15) H(17) 3.255 ? . 2_645
C(16) H(1) 3.142 ? . 2_645
C(16) H(3) 3.018 ? . 1_655
C(16) H(4) 3.154 ? . 2_545
C(16) H(17) 3.295 ? . 2_645
C(17) H(3) 3.142 ? . 1_655
C(17) H(4) 3.006 ? . 2_545
C(17) H(15) 3.266 ? . 3_656
C(18) H(3) 3.574 ? . 1_655
C(18) H(4) 3.278 ? . 2_545
C(18) H(10) 3.484 ? . 3_646
C(18) H(15) 2.792 ? . 3_656
C(18) H(16) 3.195 ? . 1_545
C(20) H(6) 3.036 ? . 2_555
C(20) H(9) 3.213 ? . 1_465
C(21) H(2) 3.525 ? . 3_556
C(21) H(12) 3.423 ? . 3_566
C(22) H(3) 3.581 ? . 3_556
C(23) H(10) 3.305 ? . 1_565
C(23) H(10) 3.263 ? . 3_656
H(1) F(1) 3.141 ? . 3_656
H(1) C(10) 3.349 ? . 3_556
H(1) C(16) 3.142 ? . 2_655
H(1) H(4) 3.206 ? . 3_556
H(1) H(8) 2.215 ? . 2_655
H(1) H(9) 3.583 ? . 2_655
H(1) H(11) 3.589 ? . 2_545
H(2) C(21) 3.525 ? . 3_556
H(2) H(12) 3.168 ? . 1_545
H(3) C(15) 3.361 ? . 1_455
H(3) C(16) 3.018 ? . 1_455
H(3) C(17) 3.142 ? . 1_455
H(3) C(18) 3.574 ? . 1_455
H(3) C(22) 3.581 ? . 3_556
H(3) H(8) 3.244 ? . 1_455
H(3) H(9) 3.451 ? . 1_455
H(3) H(15) 2.911 ? . 3_556
H(3) H(17) 3.300 ? . 2_545
H(4) F(1) 3.309 ? . 1_455
H(4) C(2) 3.505 ? . 3_556
H(4) C(15) 3.548 ? . 2_555
H(4) C(16) 3.154 ? . 2_555
H(4) C(17) 3.006 ? . 2_555
H(4) C(18) 3.278 ? . 2_555
H(4) H(1) 3.206 ? . 3_556
H(4) H(8) 3.513 ? . 2_555
H(4) H(9) 3.271 ? . 2_555
H(4) H(16) 3.495 ? . 2_545
H(5) C(1) 3.466 ? . 3_556
H(5) C(2) 3.485 ? . 3_556
H(5) C(13) 3.337 ? . 2_555
H(5) C(14) 2.986 ? . 2_555
H(5) C(15) 3.251 ? . 2_555
H(5) H(6) 3.135 ? . 2_555
H(5) H(7) 3.550 ? . 2_555
H(6) O(1) 3.330 ? . 2_545
H(6) C(20) 3.036 ? . 2_545
H(6) H(5) 3.135 ? . 2_545
H(6) H(9) 2.874 ? . 2_655
H(6) H(11) 2.804 ? . 2_545
H(6) H(13) 2.508 ? . 2_545
H(7) F(1) 3.099 ? . 4_544
H(7) O(3) 2.688 ? . 4_544
H(7) C(3) 3.318 ? . 4_544
H(7) C(4) 3.263 ? . 4_544
H(7) C(12) 3.085 ? . 4_544
H(7) H(5) 3.550 ? . 2_545
H(7) H(9) 3.316 ? . 2_655
H(7) H(10) 3.548 ? . 2_655
H(7) H(13) 3.241 ? . 2_545
H(7) H(17) 2.811 ? . 2_645
H(8) F(1) 3.136 ? . 2_645
H(8) F(1) 2.978 ? . 4_544
H(8) O(2) 3.367 ? . 2_645
H(8) C(2) 2.876 ? . 2_645
H(8) C(3) 3.350 ? . 2_645
H(8) H(1) 2.215 ? . 2_645
H(8) H(3) 3.244 ? . 1_655
H(8) H(4) 3.513 ? . 2_545
H(8) H(17) 2.859 ? . 2_645
H(9) F(1) 3.570 ? . 2_645
H(9) O(3) 3.292 ? . 3_646
H(9) C(14) 3.477 ? . 2_645
H(9) C(20) 3.213 ? . 1_645
H(9) H(1) 3.583 ? . 2_645
H(9) H(3) 3.451 ? . 1_655
H(9) H(4) 3.271 ? . 2_545
H(9) H(6) 2.874 ? . 2_645
H(9) H(7) 3.316 ? . 2_645
H(9) H(11) 2.944 ? . 1_645
H(9) H(12) 3.389 ? . 1_645
H(9) H(13) 2.807 ? . 1_645
H(9) H(15) 3.389 ? . 3_656
H(10) O(3) 2.579 ? . 3_646
H(10) C(12) 3.579 ? . 3_646
H(10) C(18) 3.484 ? . 3_646
H(10) C(23) 3.305 ? . 1_545
H(10) C(23) 3.263 ? . 3_656
H(10) H(7) 3.548 ? . 2_645
H(10) H(10) 2.601 ? . 3_646
H(10) H(15) 3.348 ? . 1_545
H(10) H(15) 2.578 ? . 3_656
H(10) H(16) 2.826 ? . 1_545
H(10) H(16) 3.279 ? . 3_656
H(10) H(17) 3.217 ? . 1_545
H(10) H(17) 3.485 ? . 3_656
H(11) C(1) 2.833 ? . 2_555
H(11) C(2) 3.099 ? . 2_555
H(11) C(3) 3.380 ? . 2_555
H(11) C(4) 3.513 ? . 2_555
H(11) C(5) 3.300 ? . 2_555
H(11) C(6) 2.970 ? . 2_555
H(11) H(1) 3.589 ? . 2_555
H(11) H(6) 2.804 ? . 2_555
H(11) H(9) 2.944 ? . 1_465
H(12) F(2) 3.453 ? . 3_556
H(12) C(21) 3.423 ? . 3_566
H(12) H(2) 3.168 ? . 1_565
H(12) H(9) 3.389 ? . 1_465
H(12) H(12) 3.386 ? . 3_566
H(12) H(14) 2.880 ? . 3_566
H(13) F(2) 3.259 ? . 3_556
H(13) O(3) 2.875 ? . 3_556
H(13) C(5) 3.551 ? . 3_556
H(13) C(14) 3.279 ? . 2_555
H(13) H(6) 2.508 ? . 2_555
H(13) H(7) 3.241 ? . 2_555
H(13) H(9) 2.807 ? . 1_465
H(14) F(2) 2.948 ? . 1_565
H(14) H(12) 2.880 ? . 3_566
H(15) O(3) 3.093 ? . 1_565
H(15) C(9) 3.505 ? . 3_556
H(15) C(13) 3.426 ? . 3_656
H(15) C(17) 3.266 ? . 3_656
H(15) C(18) 2.792 ? . 3_656
H(15) H(3) 2.911 ? . 3_556
H(15) H(9) 3.389 ? . 3_656
H(15) H(10) 3.348 ? . 1_565
H(15) H(10) 2.578 ? . 3_656
H(16) O(3) 2.653 ? . 1_565
H(16) C(9) 3.587 ? . 2_555
H(16) C(10) 3.320 ? . 2_555
H(16) C(11) 3.535 ? . 2_555
H(16) C(12) 3.150 ? . 1_565
H(16) C(13) 3.370 ? . 1_565
H(16) C(18) 3.195 ? . 1_565
H(16) H(4) 3.495 ? . 2_555
H(16) H(10) 2.826 ? . 1_565
H(16) H(10) 3.279 ? . 3_656
H(17) C(9) 3.370 ? . 2_555
H(17) C(10) 3.542 ? . 2_555
H(17) C(15) 3.255 ? . 2_655
H(17) C(16) 3.295 ? . 2_655
H(17) H(3) 3.300 ? . 2_555
H(17) H(7) 2.811 ? . 2_655
H(17) H(8) 2.859 ? . 2_655
H(17) H(10) 3.217 ? . 1_565
H(17) H(10) 3.485 ? . 3_656


#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================


