# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1987100'
loop_
_audit_author_name
_audit_author_address
'Monica Martinez-Junquera'
;Universidad de la Rioja
Spain
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-02-27T18:39:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C20 H17 Cl N2 Pt'
_chemical_formula_sum            'C20 H17 Cl N2 Pt'
_chemical_formula_weight         515.9

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

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

_cell_length_a                   9.2450(2)
_cell_length_b                   10.1560(5)
_cell_length_c                   19.1660(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.871(2)
_cell_angle_gamma                90
_cell_volume                     1786.61(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    3619
_cell_measurement_theta_min      2.991
_cell_measurement_theta_max      26.021
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984

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

_exptl_absorpt_coefficient_mu    8.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_T_max  0.674
_shelx_estimated_absorpt_T_min   0.297
_shelx_estimated_absorpt_T_max   0.69

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

_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_number            20293
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.991
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             3514
_reflns_number_gt                3079
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.5338P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3514
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.147

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.12227(2) 0.04823(2) 0.12037(2) 0.02135(8) Uani 1 1 d . . . . .
Cl1 Cl 0.34731(11) 0.14747(12) 0.09914(6) 0.0377(3) Uani 1 1 d . . . . .
N1 N -0.0364(4) 0.2290(3) 0.00911(17) 0.0271(8) Uani 1 1 d . . . . .
N2 N 0.2158(4) -0.0719(3) 0.20015(18) 0.0240(8) Uani 1 1 d . . . . .
C1 C 0.0225(4) 0.1583(4) 0.0502(2) 0.0254(9) Uani 1 1 d . . . . .
C2 C -0.0925(5) 0.3167(4) -0.0435(2) 0.0308(10) Uani 1 1 d . . . . .
C3 C -0.2442(5) 0.3185(5) -0.0632(2) 0.0338(10) Uani 1 1 d . . . . .
C4 C -0.2939(6) 0.4051(6) -0.1170(3) 0.0458(13) Uani 1 1 d . . . . .
H4 H -0.3931 0.4096 -0.1323 0.055 Uiso 1 1 calc R U . . .
C5 C -0.1993(8) 0.4840(6) -0.1481(3) 0.0563(16) Uani 1 1 d . . . . .
H5 H -0.236 0.54 -0.1844 0.068 Uiso 1 1 calc R U . . .
C6 C -0.0521(7) 0.4824(6) -0.1271(3) 0.0454(14) Uani 1 1 d . . . . .
H6 H 0.0089 0.5384 -0.1485 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0073(5) 0.3966(5) -0.0732(2) 0.0357(11) Uani 1 1 d . . . . .
C8 C -0.3444(5) 0.2355(6) -0.0270(3) 0.0444(13) Uani 1 1 d . . . . .
H8A H -0.2888 0.183 0.0083 0.067 Uiso 1 1 calc R U . . .
H8B H -0.4102 0.2909 -0.0052 0.067 Uiso 1 1 calc R U . . .
H8C H -0.3989 0.1788 -0.0605 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1667(5) 0.3918(5) -0.0484(3) 0.0390(11) Uani 1 1 d . . . . .
H9A H 0.2172 0.4532 -0.0749 0.058 Uiso 1 1 calc R U . . .
H9B H 0.1825 0.4145 0.0006 0.058 Uiso 1 1 calc R U . . .
H9C H 0.2027 0.3045 -0.0548 0.058 Uiso 1 1 calc R U . . .
C10 C -0.0540(5) -0.0484(4) 0.1417(2) 0.0240(9) Uani 1 1 d . . . . .
C11 C -0.2005(5) -0.0324(4) 0.1108(2) 0.0300(10) Uani 1 1 d . . . . .
H11 H -0.222 0.0285 0.0748 0.036 Uiso 1 1 calc R U . . .
C12 C -0.3113(5) -0.1061(5) 0.1335(2) 0.0354(11) Uani 1 1 d . . . . .
H12 H -0.4068 -0.0913 0.1138 0.042 Uiso 1 1 calc R U . . .
C13 C -0.2837(5) -0.2006(5) 0.1846(2) 0.0347(11) Uani 1 1 d . . . . .
H13 H -0.3596 -0.2504 0.1985 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1419(4) -0.2214(5) 0.2154(2) 0.0318(10) Uani 1 1 d . . . . .
H14 H -0.1221 -0.2858 0.2497 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0290(4) -0.1445(4) 0.1944(2) 0.0238(8) Uani 1 1 d . . . . .
C16 C 0.1225(4) -0.1564(4) 0.2264(2) 0.0244(9) Uani 1 1 d . . . . .
C17 C 0.1739(4) -0.2432(5) 0.2801(2) 0.0316(10) Uani 1 1 d . . . . .
H17 H 0.1105 -0.3025 0.2976 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3193(5) -0.2408(5) 0.3072(2) 0.0343(10) Uani 1 1 d . . . . .
H18 H 0.355 -0.2985 0.3429 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4101(5) -0.1519(5) 0.2807(2) 0.0342(10) Uani 1 1 d . . . . .
H19 H 0.5077 -0.1473 0.299 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3563(5) -0.0700(4) 0.2271(2) 0.0299(10) Uani 1 1 d . . . . .
H20 H 0.4192 -0.0113 0.2089 0.036 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 C1 1.901(4) . ?
Pt1 C10 1.986(4) . ?
Pt1 N2 2.063(3) . ?
Pt1 Cl1 2.3901(10) . ?
N1 C1 1.153(5) . ?
N1 C2 1.399(5) . ?
N2 C20 1.340(5) . ?
N2 C16 1.355(5) . ?
C2 C7 1.399(7) . ?
C2 C3 1.408(6) . ?
C3 C4 1.391(7) . ?
C3 C8 1.485(7) . ?
C4 C5 1.374(9) . ?
C5 C6 1.372(10) . ?
C6 C7 1.411(7) . ?
C7 C9 1.495(7) . ?
C10 C15 1.404(6) . ?
C10 C11 1.421(6) . ?
C11 C12 1.381(7) . ?
C12 C13 1.373(7) . ?
C13 C14 1.387(6) . ?
C14 C15 1.401(6) . ?
C15 C16 1.465(5) . ?
C16 C17 1.395(6) . ?
C17 C18 1.382(6) . ?
C18 C19 1.372(6) . ?
C19 C20 1.367(6) . ?

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
C1 Pt1 C10 95.47(17) . . ?
C1 Pt1 N2 175.55(15) . . ?
C10 Pt1 N2 80.62(15) . . ?
C1 Pt1 Cl1 89.43(12) . . ?
C10 Pt1 Cl1 174.70(12) . . ?
N2 Pt1 Cl1 94.55(10) . . ?
C1 N1 C2 173.5(4) . . ?
C20 N2 C16 119.8(4) . . ?
C20 N2 Pt1 125.4(3) . . ?
C16 N2 Pt1 114.9(3) . . ?
N1 C1 Pt1 177.5(4) . . ?
C7 C2 N1 117.2(4) . . ?
C7 C2 C3 124.6(4) . . ?
N1 C2 C3 118.2(4) . . ?
C4 C3 C2 115.9(5) . . ?
C4 C3 C8 122.5(4) . . ?
C2 C3 C8 121.6(4) . . ?
C5 C4 C3 121.3(5) . . ?
C6 C5 C4 121.8(5) . . ?
C5 C6 C7 120.5(5) . . ?
C2 C7 C6 116.0(5) . . ?
C2 C7 C9 121.6(4) . . ?
C6 C7 C9 122.4(5) . . ?
C15 C10 C11 116.6(4) . . ?
C15 C10 Pt1 115.0(3) . . ?
C11 C10 Pt1 128.5(3) . . ?
C12 C11 C10 120.8(4) . . ?
C13 C12 C11 121.5(4) . . ?
C12 C13 C14 119.7(4) . . ?
C13 C14 C15 119.4(4) . . ?
C14 C15 C10 122.0(4) . . ?
C14 C15 C16 122.8(4) . . ?
C10 C15 C16 115.2(4) . . ?
N2 C16 C17 119.9(4) . . ?
N2 C16 C15 114.3(3) . . ?
C17 C16 C15 125.8(4) . . ?
C18 C17 C16 119.8(4) . . ?
C19 C18 C17 118.8(4) . . ?
C20 C19 C18 119.7(4) . . ?
N2 C20 C19 122.0(4) . . ?

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1987101'
loop_
_audit_author_name
_audit_author_address
'Monica Martinez-Junquera'
;Universidad de la Rioja
Spain
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-02-27T18:32:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_common            'Compound 3'
_chemical_formula_moiety         'C24 H19 Cl1 N2 Pt1'
_chemical_formula_sum            'C24 H19 Cl N2 Pt'
_chemical_formula_weight         565.95

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

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

_cell_length_a                   17.2404(7)
_cell_length_b                   6.32300(10)
_cell_length_c                   19.4207(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.9280(10)
_cell_angle_gamma                90
_cell_volume                     1977.41(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    193.0(10)
_cell_measurement_reflns_used    3980
_cell_measurement_theta_min      3.497
_cell_measurement_theta_max      27.468
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088

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

_exptl_absorpt_coefficient_mu    7.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.1577
_exptl_absorpt_correction_T_max  0.2057

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      193.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.034489
_diffrn_orient_matrix_ub_12      0.05038
_diffrn_orient_matrix_ub_13      0.050491
_diffrn_orient_matrix_ub_21      0.048939
_diffrn_orient_matrix_ub_22      -0.078531
_diffrn_orient_matrix_ub_23      -0.003216
_diffrn_orient_matrix_ub_31      0.01649
_diffrn_orient_matrix_ub_32      0.127699
_diffrn_orient_matrix_ub_33      -0.021898
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_number            29154
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.497
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             4501
_reflns_number_gt                3876
_reflns_threshold_expression     'I > 2σ(I)'

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

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

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4501
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.89
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.29727(2) 0.32626(2) 0.26453(2) 0.03065(6) Uani 1 1 d . . . . .
Cl1 Cl 0.30476(7) 0.43518(17) 0.38564(5) 0.0444(2) Uani 1 1 d . . . . .
N1 N 0.3883(2) 0.0892(5) 0.29194(18) 0.0336(7) Uani 1 1 d . . . . .
N2 N 0.1651(2) 0.6692(5) 0.21359(19) 0.0382(8) Uani 1 1 d . . . . .
C1 C 0.2722(3) 0.1982(6) 0.1651(2) 0.0364(9) Uani 1 1 d . . . . .
C2 C 0.2196(3) 0.2715(8) 0.0966(2) 0.0455(10) Uani 1 1 d . . . . .
H2 H 0.1945 0.4032 0.093 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2045(3) 0.1495(8) 0.0337(3) 0.0544(13) Uani 1 1 d . . . . .
H3 H 0.1711 0.2027 -0.0119 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2383(3) -0.0490(9) 0.0382(3) 0.0583(13) Uani 1 1 d . . . . .
H4 H 0.2257 -0.1317 -0.004 0.07 Uiso 1 1 calc R U . . .
C5 C 0.2909(3) -0.1263(8) 0.1049(3) 0.0506(11) Uani 1 1 d . . . . .
H5 H 0.3141 -0.2602 0.1076 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3091(2) -0.0034(6) 0.1684(2) 0.0385(9) Uani 1 1 d . . . . .
C7 C 0.3725(3) -0.0589(6) 0.2391(2) 0.0377(9) Uani 1 1 d . . . . .
C8 C 0.4201(3) -0.2470(7) 0.2512(3) 0.0474(11) Uani 1 1 d . . . . .
H8 H 0.4069 -0.3509 0.215 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4842(3) -0.2762(7) 0.3149(3) 0.0512(12) Uani 1 1 d . . . . .
H9 H 0.5134 -0.4031 0.3235 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5075(3) -0.1156(7) 0.3688(3) 0.0460(11) Uani 1 1 d . . . . .
C11 C 0.5790(3) -0.1279(9) 0.4340(3) 0.0564(13) Uani 1 1 d . . . . .
H11 H 0.6111 -0.2503 0.4437 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6014(3) 0.0331(9) 0.4820(3) 0.0588(14) Uani 1 1 d . . . . .
H12 H 0.6478 0.0213 0.525 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5541(3) 0.2199(8) 0.4671(2) 0.0495(11) Uani 1 1 d . . . . .
H13 H 0.5713 0.3329 0.4997 0.059 Uiso 1 1 calc R U . . .
C14 C 0.4839(3) 0.2405(7) 0.4061(2) 0.0399(9) Uani 1 1 d . . . . .
H14 H 0.4532 0.3649 0.3979 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4582(2) 0.0705(6) 0.3553(2) 0.0357(8) Uani 1 1 d . . . . .
C16 C 0.2141(2) 0.5347(7) 0.23114(19) 0.0356(8) Uani 1 1 d . . . . .
C17 C 0.1133(3) 0.8457(6) 0.2024(3) 0.0386(9) Uani 1 1 d . . . . .
C18 C 0.1252(3) 0.9821(7) 0.2608(2) 0.0435(9) Uani 1 1 d . . . . .
C19 C 0.0737(3) 1.1616(7) 0.2474(3) 0.0584(14) Uani 1 1 d . . . . .
H19 H 0.0796 1.2585 0.2849 0.07 Uiso 1 1 calc R U . . .
C20 C 0.0144(4) 1.1936(8) 0.1783(4) 0.0657(16) Uani 1 1 d . . . . .
H20 H -0.0185 1.3143 0.1698 0.079 Uiso 1 1 calc R U . . .
C21 C 0.0026(3) 1.0521(8) 0.1220(3) 0.0599(14) Uani 1 1 d . . . . .
H21 H -0.039 1.076 0.0765 0.072 Uiso 1 1 calc R U . . .
C22 C 0.0522(3) 0.8737(8) 0.1322(3) 0.0488(11) Uani 1 1 d . . . . .
C23 C 0.0425(3) 0.7175(9) 0.0714(3) 0.0602(13) Uani 1 1 d . . . . .
H23A H 0.0824 0.6058 0.0894 0.09 Uiso 1 1 calc R U . . .
H23B H -0.0125 0.6593 0.0549 0.09 Uiso 1 1 calc R U . . .
H23C H 0.0515 0.7876 0.031 0.09 Uiso 1 1 calc R U . . .
C24 C 0.1894(3) 0.9400(8) 0.3354(3) 0.0536(11) Uani 1 1 d . . . . .
H24A H 0.1883 1.0517 0.3686 0.08 Uiso 1 1 calc R U . . .
H24B H 0.1776 0.8077 0.3538 0.08 Uiso 1 1 calc R U . . .
H24C H 0.2433 0.9338 0.3315 0.08 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 C16 1.884(4) . ?
Pt1 C1 1.993(4) . ?
Pt1 N1 2.096(3) . ?
Pt1 Cl1 2.4097(9) . ?
N1 C7 1.343(5) . ?
N1 C15 1.386(5) . ?
N2 C16 1.161(5) . ?
N2 C17 1.397(5) . ?
C1 C2 1.395(6) . ?
C1 C6 1.416(5) . ?
C2 C3 1.388(6) . ?
C2 H2 0.93 . ?
C3 C4 1.374(7) . ?
C3 H3 0.93 . ?
C4 C5 1.379(7) . ?
C4 H4 0.93 . ?
C5 C6 1.396(6) . ?
C5 H5 0.93 . ?
C6 C7 1.460(6) . ?
C7 C8 1.417(6) . ?
C8 C9 1.345(7) . ?
C8 H8 0.93 . ?
C9 C10 1.409(7) . ?
C9 H9 0.93 . ?
C10 C11 1.420(7) . ?
C10 C15 1.420(6) . ?
C11 C12 1.341(8) . ?
C11 H11 0.93 . ?
C12 C13 1.405(7) . ?
C12 H12 0.93 . ?
C13 C14 1.363(6) . ?
C13 H13 0.93 . ?
C14 C15 1.418(6) . ?
C14 H14 0.93 . ?
C17 C18 1.381(6) . ?
C17 C22 1.404(6) . ?
C18 C19 1.407(6) . ?
C18 C24 1.500(6) . ?
C19 C20 1.381(8) . ?
C19 H19 0.93 . ?
C20 C21 1.371(8) . ?
C20 H20 0.93 . ?
C21 C22 1.386(6) . ?
C21 H21 0.93 . ?
C22 C23 1.504(7) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Pt1 C1 94.34(16) . . ?
C16 Pt1 N1 174.96(13) . . ?
C1 Pt1 N1 80.75(15) . . ?
C16 Pt1 Cl1 84.54(11) . . ?
C1 Pt1 Cl1 168.23(11) . . ?
N1 Pt1 Cl1 100.50(9) . . ?
C7 N1 C15 119.6(3) . . ?
C7 N1 Pt1 112.1(3) . . ?
C15 N1 Pt1 128.4(3) . . ?
C16 N2 C17 171.4(4) . . ?
C2 C1 C6 118.1(4) . . ?
C2 C1 Pt1 129.2(3) . . ?
C6 C1 Pt1 112.5(3) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 123.6(4) . . ?
C1 C6 C7 115.6(3) . . ?
N1 C7 C8 120.8(4) . . ?
N1 C7 C6 115.5(3) . . ?
C8 C7 C6 123.5(4) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 123.3(4) . . ?
C9 C10 C15 117.9(4) . . ?
C11 C10 C15 118.8(5) . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119 . . ?
C12 C13 H13 119 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 120.7(3) . . ?
N1 C15 C10 120.5(4) . . ?
C14 C15 C10 118.8(4) . . ?
N2 C16 Pt1 176.6(4) . . ?
C18 C17 N2 118.2(4) . . ?
C18 C17 C22 123.9(4) . . ?
N2 C17 C22 117.9(4) . . ?
C17 C18 C19 117.0(4) . . ?
C17 C18 C24 121.6(4) . . ?
C19 C18 C24 121.4(4) . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 116.9(5) . . ?
C21 C22 C23 122.1(5) . . ?
C17 C22 C23 120.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1987103'
loop_
_audit_author_name
_audit_author_address
'Monica Martinez-Junquera'
;Universidad de la Rioja
Spain
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-02-27T19:00:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C30 H23 Cl3 F2 N2 Pt'
_chemical_formula_sum            'C30 H23 Cl3 F2 N2 Pt'
_chemical_formula_weight         750.94

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

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

_cell_length_a                   9.138(2)
_cell_length_b                   10.989(3)
_cell_length_c                   14.906(4)
_cell_angle_alpha                69.314(11)
_cell_angle_beta                 88.231(11)
_cell_angle_gamma                78.638(11)
_cell_volume                     1371.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      27.84
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728

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

_exptl_absorpt_coefficient_mu    5.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.586
_shelx_estimated_absorpt_T_max   0.854

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.068452
_diffrn_orient_matrix_ub_12      0.017718
_diffrn_orient_matrix_ub_13      0.04956
_diffrn_orient_matrix_ub_21      -0.027599
_diffrn_orient_matrix_ub_22      0.095671
_diffrn_orient_matrix_ub_23      -0.041859
_diffrn_orient_matrix_ub_31      -0.083873
_diffrn_orient_matrix_ub_32      -0.019626
_diffrn_orient_matrix_ub_33      -0.03071
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_number            76792
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.884
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             6547
_reflns_number_gt                5713
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_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)+(0.0491P)²+0.5874P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6547
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.139

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 C 0.6644(5) 0.1965(4) 0.1954(3) 0.0245(9) Uani 1 1 d . . . . .
H1 H 0.5997 0.1391 0.2286 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8107(5) 0.1431(5) 0.1865(3) 0.0282(10) Uani 1 1 d . . . . .
H2 H 0.8473 0.0501 0.2141 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9043(5) 0.2274(5) 0.1363(3) 0.0256(9) Uani 1 1 d . . . . .
H3 H 1.0056 0.1927 0.1284 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8481(5) 0.3626(4) 0.0979(3) 0.0237(9) Uani 1 1 d . . . . .
H4 H 0.9109 0.4214 0.0636 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6983(4) 0.4127(4) 0.1099(3) 0.0179(8) Uani 1 1 d . . . . .
C6 C 0.6230(4) 0.5520(4) 0.0762(3) 0.0172(8) Uani 1 1 d . . . . .
C7 C 0.6856(4) 0.6597(4) 0.0220(3) 0.0204(8) Uani 1 1 d . . . . .
C8 C 0.6099(5) 0.7888(4) -0.0110(3) 0.0228(9) Uani 1 1 d . . . . .
H8 H 0.6559 0.8595 -0.0487 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4631(5) 0.8099(4) 0.0136(3) 0.0231(9) Uani 1 1 d . . . . .
C10 C 0.3944(5) 0.7098(4) 0.0684(3) 0.0208(8) Uani 1 1 d . . . . .
H10 H 0.2935 0.7299 0.0848 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4719(5) 0.5786(4) 0.1002(3) 0.0189(8) Uani 1 1 d . . . . .
C12 C 0.1993(5) 0.5032(4) 0.1827(3) 0.0196(8) Uani 1 1 d . . . . .
C13 C -0.0635(4) 0.6009(4) 0.2179(3) 0.0205(8) Uani 1 1 d . . . . .
C14 C -0.1306(5) 0.5049(4) 0.2852(3) 0.0233(9) Uani 1 1 d . . . . .
C15 C -0.2720(5) 0.5479(5) 0.3132(3) 0.0279(10) Uani 1 1 d . . . . .
H15 H -0.3221 0.4858 0.358 0.033 Uiso 1 1 calc R U . . .
C16 C -0.3404(5) 0.6808(5) 0.2762(4) 0.0307(10) Uani 1 1 d . . . . .
H16 H -0.4365 0.7091 0.2965 0.037 Uiso 1 1 calc R U . . .
C17 C -0.2708(5) 0.7728(5) 0.2102(3) 0.0282(10) Uani 1 1 d . . . . .
H17 H -0.3199 0.8634 0.1859 0.034 Uiso 1 1 calc R U . . .
C18 C -0.1301(5) 0.7353(4) 0.1787(3) 0.0226(9) Uani 1 1 d . . . . .
C19 C -0.0523(5) 0.8334(5) 0.1072(3) 0.0285(10) Uani 1 1 d . . . . .
H19A H 0.0449 0.7874 0.0946 0.043 Uiso 1 1 calc R U . . .
H19B H -0.1134 0.8761 0.0473 0.043 Uiso 1 1 calc R U . . .
H19C H -0.0376 0.901 0.1329 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0495(5) 0.3636(5) 0.3268(3) 0.0280(10) Uani 1 1 d . . . . .
H20A H 0.0477 0.3539 0.2977 0.042 Uiso 1 1 calc R U . . .
H20B H -0.0346 0.3383 0.3963 0.042 Uiso 1 1 calc R U . . .
H20C H -0.1086 0.3059 0.3135 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3241(5) 0.2368(4) 0.2352(3) 0.0218(8) Uani 1 1 d . . . . .
C22 C 0.2776(5) 0.1355(4) 0.2677(3) 0.0241(9) Uani 1 1 d . . . . .
C23 C 0.2208(5) 0.0157(4) 0.3040(3) 0.0228(9) Uani 1 1 d . . . . .
C24 C 0.2743(5) -0.0924(5) 0.2755(4) 0.0306(10) Uani 1 1 d . . . . .
H24 H 0.3509 -0.0869 0.2305 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2174(6) -0.2085(5) 0.3120(4) 0.0315(10) Uani 1 1 d . . . . .
H25 H 0.2564 -0.2809 0.2917 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1054(5) -0.2202(5) 0.3771(3) 0.0280(10) Uani 1 1 d . . . . .
C27 C 0.0469(6) -0.3464(5) 0.4183(4) 0.0365(11) Uani 1 1 d . . . . .
H27A H -0.0316 -0.3359 0.4628 0.055 Uiso 1 1 calc R U . . .
H27B H 0.0057 -0.3662 0.3663 0.055 Uiso 1 1 calc R U . . .
H27C H 0.1285 -0.4194 0.4527 0.055 Uiso 1 1 calc R U . . .
C28 C 0.0481(5) -0.1104(5) 0.4038(3) 0.0278(10) Uani 1 1 d . . . . .
H28 H -0.0308 -0.1153 0.4472 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1040(5) 0.0045(4) 0.3684(3) 0.0264(9) Uani 1 1 d . . . . .
H29 H 0.063 0.0773 0.3877 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4320(6) 0.2429(6) 0.4495(4) 0.0400(12) Uani 1 1 d . . . . .
H30 H 0.3916 0.2361 0.3903 0.048 Uiso 1 1 calc R U . . .
F1 F 0.8320(3) 0.6392(3) -0.00165(19) 0.0267(6) Uani 1 1 d . . . . .
F2 F 0.3836(3) 0.9365(3) -0.0176(2) 0.0321(6) Uani 1 1 d . . . . .
N1 N 0.6101(4) 0.3282(3) 0.1585(2) 0.0186(7) Uani 1 1 d . . . . .
N2 N 0.0796(4) 0.5583(4) 0.1916(3) 0.0217(7) Uani 1 1 d . . . . .
Pt1 Pt 0.39202(2) 0.41259(2) 0.17196(2) 0.01683(6) Uani 1 1 d . . . . .
Cl1 Cl 0.62687(16) 0.20046(17) 0.45198(14) 0.0576(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3752(3) 0.4057(2) 0.44529(15) 0.0772(6) Uani 1 1 d . . . . .
Cl3 Cl 0.3637(3) 0.1318(2) 0.54941(17) 0.0792(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
C1 N1 1.347(6) . ?
C1 C2 1.372(6) . ?
C1 H1 0.95 . ?
C2 C3 1.391(7) . ?
C2 H2 0.95 . ?
C3 C4 1.384(6) . ?
C3 H3 0.95 . ?
C4 C5 1.402(6) . ?
C4 H4 0.95 . ?
C5 N1 1.349(5) . ?
C5 C6 1.460(6) . ?
C6 C7 1.394(6) . ?
C6 C11 1.415(5) . ?
C7 F1 1.368(5) . ?
C7 C8 1.369(6) . ?
C8 C9 1.377(6) . ?
C8 H8 0.95 . ?
C9 F2 1.359(5) . ?
C9 C10 1.370(6) . ?
C10 C11 1.393(6) . ?
C10 H10 0.95 . ?
C11 Pt1 2.026(4) . ?
C12 N2 1.169(5) . ?
C12 Pt1 1.877(4) . ?
C13 N2 1.393(5) . ?
C13 C18 1.397(6) . ?
C13 C14 1.402(6) . ?
C14 C15 1.391(6) . ?
C14 C20 1.497(6) . ?
C15 C16 1.386(7) . ?
C15 H15 0.95 . ?
C16 C17 1.380(7) . ?
C16 H16 0.95 . ?
C17 C18 1.391(6) . ?
C17 H17 0.95 . ?
C18 C19 1.499(6) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.203(6) . ?
C21 Pt1 2.039(4) . ?
C22 C23 1.430(6) . ?
C23 C24 1.393(6) . ?
C23 C29 1.408(6) . ?
C24 C25 1.396(7) . ?
C24 H24 0.95 . ?
C25 C26 1.381(7) . ?
C25 H25 0.95 . ?
C26 C28 1.402(7) . ?
C26 C27 1.502(7) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.379(6) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 Cl2 1.741(6) . ?
C30 Cl1 1.747(5) . ?
C30 Cl3 1.748(6) . ?
C30 H30 1 . ?
N1 Pt1 2.062(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.9(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.5(4) . . ?
N1 C5 C6 113.8(3) . . ?
C4 C5 C6 126.7(4) . . ?
C7 C6 C11 117.7(4) . . ?
C7 C6 C5 126.0(4) . . ?
C11 C6 C5 116.3(4) . . ?
F1 C7 C8 115.8(4) . . ?
F1 C7 C6 119.8(4) . . ?
C8 C7 C6 124.3(4) . . ?
C7 C8 C9 116.0(4) . . ?
C7 C8 H8 122 . . ?
C9 C8 H8 122 . . ?
F2 C9 C10 118.8(4) . . ?
F2 C9 C8 118.0(4) . . ?
C10 C9 C8 123.2(4) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 118.6(4) . . ?
C10 C11 Pt1 127.9(3) . . ?
C6 C11 Pt1 113.4(3) . . ?
N2 C12 Pt1 178.5(4) . . ?
N2 C13 C18 119.1(4) . . ?
N2 C13 C14 117.0(4) . . ?
C18 C13 C14 123.8(4) . . ?
C15 C14 C13 117.1(4) . . ?
C15 C14 C20 122.2(4) . . ?
C13 C14 C20 120.7(4) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 116.5(4) . . ?
C17 C18 C19 122.2(4) . . ?
C13 C18 C19 121.3(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Pt1 175.8(4) . . ?
C21 C22 C23 178.6(5) . . ?
C24 C23 C29 117.3(4) . . ?
C24 C23 C22 122.2(4) . . ?
C29 C23 C22 120.5(4) . . ?
C23 C24 C25 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C28 117.8(4) . . ?
C25 C26 C27 121.3(5) . . ?
C28 C26 C27 120.9(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C26 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
C26 C28 H28 119.3 . . ?
C28 C29 C23 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C23 C29 H29 119.5 . . ?
Cl2 C30 Cl1 110.3(3) . . ?
Cl2 C30 Cl3 111.2(3) . . ?
Cl1 C30 Cl3 109.9(3) . . ?
Cl2 C30 H30 108.5 . . ?
Cl1 C30 H30 108.5 . . ?
Cl3 C30 H30 108.5 . . ?
C1 N1 C5 120.7(4) . . ?
C1 N1 Pt1 123.0(3) . . ?
C5 N1 Pt1 116.2(3) . . ?
C12 N2 C13 168.5(4) . . ?
C12 Pt1 C11 95.17(17) . . ?
C12 Pt1 C21 89.44(17) . . ?
C11 Pt1 C21 174.11(16) . . ?
C12 Pt1 N1 174.99(15) . . ?
C11 Pt1 N1 80.18(15) . . ?
C21 Pt1 N1 95.32(15) . . ?

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1987104'
loop_
_audit_author_name
_audit_author_address
'Monica Martinez-Junquera'
;Universidad de la Rioja
Spain
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-02-27T19:08:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C33 H26 N2 Pt'
_chemical_formula_sum            'C33 H26 N2 Pt'
_chemical_formula_weight         645.65

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

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

_cell_length_a                   12.7065(4)
_cell_length_b                   10.8640(3)
_cell_length_c                   18.6362(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.2650(10)
_cell_angle_gamma                90
_cell_volume                     2568.43(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.0(10)
_cell_measurement_reflns_used    2304
_cell_measurement_theta_min      1.094
_cell_measurement_theta_max      27.475
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

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

_exptl_absorpt_coefficient_mu    5.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  0.2618
_shelx_estimated_absorpt_T_min   0.218
_shelx_estimated_absorpt_T_max   0.61

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.042549
_diffrn_orient_matrix_ub_12      -0.05195
_diffrn_orient_matrix_ub_13      -0.031863
_diffrn_orient_matrix_ub_21      -0.064538
_diffrn_orient_matrix_ub_22      -0.048282
_diffrn_orient_matrix_ub_23      -0.01504
_diffrn_orient_matrix_ub_31      -0.015434
_diffrn_orient_matrix_ub_32      0.058675
_diffrn_orient_matrix_ub_33      -0.040586
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_number            32010
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5249
_reflns_number_gt                4484
_reflns_threshold_expression     'I > 2σ(I)'

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

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

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+3.4592P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5249
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.105

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Pt Pt 0.72155(2) 0.37826(2) 0.28271(2) 0.02227(6) Uani 1 1 d . . . . .
N1 N 0.7115(2) 0.2272(3) 0.21220(16) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.8685(3) 0.5667(3) 0.21060(16) 0.0284(7) Uani 1 1 d . . . . .
C1 C 0.6038(3) 0.2832(3) 0.3251(2) 0.0272(8) Uani 1 1 d . . . . .
C7 C 0.6205(3) 0.1663(3) 0.2149(2) 0.0289(8) Uani 1 1 d . . . . .
C17 C 0.9234(3) 0.6699(3) 0.18517(19) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.5616(3) 0.1903(3) 0.2789(2) 0.0271(8) Uani 1 1 d . . . . .
C16 C 0.8183(3) 0.4869(3) 0.23443(18) 0.0237(8) Uani 1 1 d . . . . .
C10 C 0.7479(3) 0.1184(3) 0.1019(2) 0.0300(9) Uani 1 1 d . . . . .
C15 C 0.7807(3) 0.1976(3) 0.16027(19) 0.0251(8) Uani 1 1 d . . . . .
C25 C 0.7130(3) 0.5157(3) 0.35161(19) 0.0256(8) Uani 1 1 d . . . . .
C14 C 0.8848(3) 0.2404(3) 0.1652(2) 0.0277(8) Uani 1 1 d . . . . .
H14 H 0.9077 0.2899 0.2037 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7094(3) 0.7236(3) 0.42347(19) 0.0258(8) Uani 1 1 d . . . . .
C22 C 0.8833(3) 0.7871(3) 0.19844(19) 0.0275(8) Uani 1 1 d . . . . .
C18 C 1.0135(3) 0.6487(4) 0.1480(2) 0.0309(9) Uani 1 1 d . . . . .
C11 C 0.8184(4) 0.0946(3) 0.0481(2) 0.0342(10) Uani 1 1 d . . . . .
H11 H 0.7963 0.0478 0.0082 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9388(3) 0.8863(3) 0.1727(2) 0.0319(9) Uani 1 1 d . . . . .
H21 H 0.9152 0.9659 0.1805 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9193(4) 0.1396(4) 0.0537(2) 0.0352(10) Uani 1 1 d . . . . .
H12 H 0.9651 0.1235 0.0177 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4734(3) 0.1219(4) 0.2955(2) 0.0338(9) Uani 1 1 d . . . . .
H5 H 0.4458 0.0626 0.2637 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5858(3) 0.0841(4) 0.1587(2) 0.0361(10) Uani 1 1 d . . . . .
H8 H 0.5213 0.0442 0.1605 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5550(3) 0.3017(4) 0.3896(2) 0.0319(9) Uani 1 1 d . . . . .
H2 H 0.5812 0.3615 0.4215 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7113(3) 0.6056(3) 0.3877(2) 0.0290(8) Uani 1 1 d . . . . .
C19 C 1.0659(3) 0.7507(4) 0.1240(2) 0.0346(9) Uani 1 1 d . . . . .
H19 H 1.1271 0.7402 0.0996 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4272(3) 0.1433(4) 0.3600(2) 0.0397(10) Uani 1 1 d . . . . .
H4 H 0.3687 0.0976 0.3717 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7850(3) 0.8051(4) 0.2392(3) 0.0395(10) Uani 1 1 d . . . . .
H24A H 0.7579 0.7263 0.2525 0.059 Uiso 1 1 calc R U . . .
H24B H 0.8018 0.8527 0.2818 0.059 Uiso 1 1 calc R U . . .
H24C H 0.7328 0.8476 0.2093 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0287(3) 0.8686(4) 0.1356(2) 0.0349(9) Uani 1 1 d . . . . .
H20 H 1.0644 0.9361 0.1183 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6418(3) 0.9316(4) 0.4296(2) 0.0380(10) Uani 1 1 d . . . . .
H29 H 0.5947 0.9912 0.4118 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7803(3) 0.7526(4) 0.4810(2) 0.0313(9) Uani 1 1 d . . . . .
H32 H 0.8273 0.6932 0.4992 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7121(3) 0.9604(4) 0.4865(2) 0.0323(9) Uani 1 1 d . . . . .
C3 C 0.4676(3) 0.2323(4) 0.4071(2) 0.0385(10) Uani 1 1 d . . . . .
H3 H 0.4365 0.2459 0.4504 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0517(4) 0.5205(4) 0.1334(3) 0.0470(12) Uani 1 1 d . . . . .
H23A H 1.0057 0.4618 0.154 0.071 Uiso 1 1 calc R U . . .
H23B H 1.0519 0.5075 0.0825 0.071 Uiso 1 1 calc R U . . .
H23C H 1.1219 0.5105 0.1545 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9535(3) 0.2098(3) 0.1136(2) 0.0321(9) Uani 1 1 d . . . . .
H13 H 1.0233 0.2359 0.1186 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7810(3) 0.8694(4) 0.5114(2) 0.0352(9) Uani 1 1 d . . . . .
H31 H 0.8292 0.8869 0.5495 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6401(3) 0.8156(4) 0.3987(2) 0.0363(10) Uani 1 1 d . . . . .
H28 H 0.5918 0.7988 0.3606 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6472(3) 0.0644(4) 0.1030(2) 0.0356(10) Uani 1 1 d . . . . .
H9 H 0.6227 0.0147 0.065 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7138(4) 1.0863(4) 0.5197(3) 0.0505(13) Uani 1 1 d . . . . .
H33A H 0.6607 1.1367 0.4956 0.076 Uiso 1 1 calc R U . . .
H33B H 0.6998 1.0797 0.5697 0.076 Uiso 1 1 calc R U . . .
H33C H 0.7818 1.123 0.5152 0.076 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Pt C16 1.960(4) . ?
Pt C25 1.977(4) . ?
Pt C1 2.016(4) . ?
Pt N1 2.102(3) . ?
N1 C7 1.336(5) . ?
N1 C15 1.382(5) . ?
N2 C16 1.178(5) . ?
N2 C17 1.416(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.412(5) . ?
C7 C8 1.427(6) . ?
C7 C6 1.467(5) . ?
C17 C18 1.391(6) . ?
C17 C22 1.399(5) . ?
C6 C5 1.394(5) . ?
C10 C11 1.407(6) . ?
C10 C9 1.409(6) . ?
C10 C15 1.430(5) . ?
C15 C14 1.400(5) . ?
C25 C26 1.186(5) . ?
C14 C13 1.376(5) . ?
C14 H14 0.93 . ?
C27 C28 1.393(6) . ?
C27 C32 1.396(5) . ?
C27 C26 1.446(5) . ?
C22 C21 1.388(5) . ?
C22 C24 1.512(6) . ?
C18 C19 1.380(6) . ?
C18 C23 1.504(6) . ?
C11 C12 1.371(6) . ?
C11 H11 0.93 . ?
C21 C20 1.382(6) . ?
C21 H21 0.93 . ?
C12 C13 1.401(6) . ?
C12 H12 0.93 . ?
C5 C4 1.387(6) . ?
C5 H5 0.93 . ?
C8 C9 1.350(6) . ?
C8 H8 0.93 . ?
C2 C3 1.396(6) . ?
C2 H2 0.93 . ?
C19 C20 1.386(6) . ?
C19 H19 0.93 . ?
C4 C3 1.384(6) . ?
C4 H4 0.93 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C20 H20 0.93 . ?
C29 C30 1.383(6) . ?
C29 C28 1.385(6) . ?
C29 H29 0.93 . ?
C32 C31 1.389(5) . ?
C32 H32 0.93 . ?
C30 C31 1.383(6) . ?
C30 C33 1.501(6) . ?
C3 H3 0.93 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C13 H13 0.93 . ?
C31 H31 0.93 . ?
C28 H28 0.93 . ?
C9 H9 0.93 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Pt C25 84.39(15) . . ?
C16 Pt C1 170.96(14) . . ?
C25 Pt C1 93.62(15) . . ?
C16 Pt N1 101.57(13) . . ?
C25 Pt N1 173.01(14) . . ?
C1 Pt N1 79.92(14) . . ?
C7 N1 C15 119.9(3) . . ?
C7 N1 Pt 112.6(2) . . ?
C15 N1 Pt 126.9(2) . . ?
C16 N2 C17 175.1(4) . . ?
C2 C1 C6 117.0(4) . . ?
C2 C1 Pt 129.7(3) . . ?
C6 C1 Pt 113.1(3) . . ?
N1 C7 C8 120.9(4) . . ?
N1 C7 C6 115.2(3) . . ?
C8 C7 C6 123.9(4) . . ?
C18 C17 C22 123.9(4) . . ?
C18 C17 N2 118.1(4) . . ?
C22 C17 N2 118.0(3) . . ?
C5 C6 C1 121.9(4) . . ?
C5 C6 C7 122.6(4) . . ?
C1 C6 C7 115.4(3) . . ?
N2 C16 Pt 169.6(3) . . ?
C11 C10 C9 123.3(4) . . ?
C11 C10 C15 118.9(4) . . ?
C9 C10 C15 117.7(4) . . ?
N1 C15 C14 120.9(3) . . ?
N1 C15 C10 120.2(4) . . ?
C14 C15 C10 118.8(4) . . ?
C26 C25 Pt 173.4(3) . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C28 C27 C32 117.4(3) . . ?
C28 C27 C26 120.7(3) . . ?
C32 C27 C26 121.8(3) . . ?
C21 C22 C17 116.6(4) . . ?
C21 C22 C24 121.7(4) . . ?
C17 C22 C24 121.7(3) . . ?
C19 C18 C17 117.0(4) . . ?
C19 C18 C23 121.3(4) . . ?
C17 C18 C23 121.7(4) . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C25 C26 C27 172.9(4) . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C31 C30 C29 117.7(4) . . ?
C31 C30 C33 121.3(4) . . ?
C29 C30 C33 121.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C30 C31 C32 121.8(4) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?


# END of CIF

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1987102'
loop_
_audit_author_name
_audit_author_address
'Monica Martinez-Junquera'
;Universidad de la Rioja
Spain
;
_audit_update_record             
;
2020-02-28 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_date             2020-02-27T18:57:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C29 H24 N2 Pt'
_chemical_formula_sum            'C29 H24 N2 Pt'
_chemical_formula_weight         595.59

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

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

_cell_length_a                   9.6548(2)
_cell_length_b                   16.0315(7)
_cell_length_c                   15.0237(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.852(2)
_cell_angle_gamma                90
_cell_volume                     2291.09(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    5103
_cell_measurement_theta_min      2.736
_cell_measurement_theta_max      25.345
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160

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

_exptl_absorpt_coefficient_mu    6.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.2479
_exptl_absorpt_correction_T_max  0.3125

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.023035
_diffrn_orient_matrix_ub_12      -0.057091
_diffrn_orient_matrix_ub_13      -0.01997
_diffrn_orient_matrix_ub_21      0.092528
_diffrn_orient_matrix_ub_22      0.002239
_diffrn_orient_matrix_ub_23      0.041678
_diffrn_orient_matrix_ub_31      -0.044265
_diffrn_orient_matrix_ub_32      -0.02503
_diffrn_orient_matrix_ub_33      0.049277
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_number            26530
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.736
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             4156
_reflns_number_gt                3520
_reflns_threshold_expression     'I > 2σ(I)'

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

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

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+5.6566P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4156
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.103

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.54772(2) 0.37197(2) 0.56405(2) 0.03447(8) Uani 1 1 d . . . . .
N1 N 0.7484(4) 0.4990(3) 0.4982(3) 0.0381(10) Uani 1 1 d . . . . .
N2 N 0.4190(5) 0.2837(3) 0.6054(3) 0.0448(11) Uani 1 1 d . . . . .
C1 C 0.6716(6) 0.4512(3) 0.5206(4) 0.0392(12) Uani 1 1 d . . . . .
C2 C 0.8413(5) 0.5608(3) 0.4804(4) 0.0354(12) Uani 1 1 d . . . . .
C3 C 0.9095(5) 0.6077(3) 0.5535(4) 0.0394(12) Uani 1 1 d . . . . .
C4 C 0.8833(6) 0.5907(4) 0.6477(4) 0.0461(14) Uani 1 1 d . . . . .
H4A H 0.8171 0.5458 0.6463 0.069 Uiso 1 1 calc R U . . .
H4B H 0.9701 0.5755 0.6856 0.069 Uiso 1 1 calc R U . . .
H4C H 0.8461 0.6399 0.6714 0.069 Uiso 1 1 calc R U . . .
C5 C 1.0013(6) 0.6697(4) 0.5333(4) 0.0461(14) Uani 1 1 d . . . . .
H5 H 1.0477 0.7033 0.5795 0.055 Uiso 1 1 calc R U . . .
C6 C 1.0239(6) 0.6818(4) 0.4471(4) 0.0485(14) Uani 1 1 d . . . . .
H6 H 1.0871 0.7226 0.4358 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9549(6) 0.6347(3) 0.3763(4) 0.0462(14) Uani 1 1 d . . . . .
H7 H 0.9711 0.6444 0.3179 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8612(5) 0.5728(3) 0.3918(4) 0.0397(12) Uani 1 1 d . . . . .
C9 C 0.7826(6) 0.5200(4) 0.3167(4) 0.0524(15) Uani 1 1 d . . . . .
H9A H 0.7235 0.4811 0.3412 0.079 Uiso 1 1 calc R U . . .
H9B H 0.7257 0.5553 0.2734 0.079 Uiso 1 1 calc R U . . .
H9C H 0.8485 0.4901 0.2876 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4694(5) 0.3190(3) 0.4416(3) 0.0300(10) Uani 1 1 d . . . . .
C11 C 0.4956(6) 0.3432(3) 0.3584(4) 0.0431(13) Uani 1 1 d . . . . .
H11 H 0.5579 0.3868 0.3548 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4320(6) 0.3047(4) 0.2801(4) 0.0475(14) Uani 1 1 d . . . . .
H12 H 0.4511 0.3224 0.2245 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3392(6) 0.2392(4) 0.2846(4) 0.0475(14) Uani 1 1 d . . . . .
H13 H 0.2961 0.2125 0.2321 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3119(6) 0.2145(3) 0.3663(4) 0.0415(13) Uani 1 1 d . . . . .
H14 H 0.2493 0.1709 0.3695 0.05 Uiso 1 1 calc R U . . .
C15 C 0.3765(5) 0.2537(3) 0.4454(4) 0.0360(11) Uani 1 1 d . . . . .
C16 C 0.3518(5) 0.2333(3) 0.5365(4) 0.0347(11) Uani 1 1 d . . . . .
C17 C 0.2671(6) 0.1676(3) 0.5558(4) 0.0453(13) Uani 1 1 d . . . . .
H17 H 0.2252 0.1324 0.5098 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2455(6) 0.1550(4) 0.6424(4) 0.0510(15) Uani 1 1 d . . . . .
H18 H 0.1885 0.1115 0.6554 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3090(6) 0.2073(4) 0.7102(4) 0.0478(14) Uani 1 1 d . . . . .
H19 H 0.2924 0.1999 0.7689 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3966(6) 0.2703(3) 0.6920(4) 0.0440(13) Uani 1 1 d . . . . .
H20 H 0.4409 0.3041 0.7387 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6021(6) 0.4231(3) 0.6930(5) 0.0508(12) Uani 1 1 d . . . . .
C22 C 0.6405(6) 0.4557(3) 0.7535(5) 0.0508(12) Uani 1 1 d . . . . .
C23 C 0.6844(7) 0.5030(4) 0.8398(4) 0.0532(16) Uani 1 1 d . . . . .
C24 C 0.5845(7) 0.5245(4) 0.8913(5) 0.0675(19) Uani 1 1 d . . . . .
H24 H 0.4918 0.5074 0.8735 0.081 Uiso 1 1 calc R U . . .
C25 C 0.6211(8) 0.5712(5) 0.9694(5) 0.072(2) Uani 1 1 d . . . . .
H25 H 0.5512 0.5855 1.0022 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7545(7) 0.5971(4) 0.9999(5) 0.0596(17) Uani 1 1 d . . . . .
C27 C 0.7900(7) 0.6477(4) 1.0836(4) 0.0630(18) Uani 1 1 d . . . . .
H27A H 0.8887 0.66 1.0944 0.094 Uiso 1 1 calc R U . . .
H27B H 0.7375 0.6988 1.0767 0.094 Uiso 1 1 calc R U . . .
H27C H 0.7666 0.6169 1.1338 0.094 Uiso 1 1 calc R U . . .
C28 C 0.8543(8) 0.5734(5) 0.9491(5) 0.073(2) Uani 1 1 d . . . . .
H28 H 0.9477 0.5882 0.9682 0.087 Uiso 1 1 calc R U . . .
C29 C 0.8189(8) 0.5290(4) 0.8723(5) 0.070(2) Uani 1 1 d . . . . .
H29 H 0.8893 0.5155 0.8396 0.084 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 C1 1.933(6) . ?
Pt1 N2 2.049(5) . ?
Pt1 C10 2.049(5) . ?
Pt1 C21 2.087(7) . ?
N1 C1 1.156(7) . ?
N1 C2 1.392(6) . ?
N2 C20 1.372(7) . ?
N2 C16 1.384(7) . ?
C2 C8 1.390(7) . ?
C2 C3 1.400(7) . ?
C3 C5 1.399(8) . ?
C3 C4 1.504(8) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 C6 1.365(8) . ?
C5 H5 0.93 . ?
C6 C7 1.380(8) . ?
C6 H6 0.93 . ?
C7 C8 1.389(8) . ?
C7 H7 0.93 . ?
C8 C9 1.508(8) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.373(7) . ?
C10 C15 1.386(7) . ?
C11 C12 1.376(8) . ?
C11 H11 0.93 . ?
C12 C13 1.390(8) . ?
C12 H12 0.93 . ?
C13 C14 1.358(8) . ?
C13 H13 0.93 . ?
C14 C15 1.394(7) . ?
C14 H14 0.93 . ?
C15 C16 1.466(7) . ?
C16 C17 1.394(7) . ?
C17 C18 1.367(8) . ?
C17 H17 0.93 . ?
C18 C19 1.381(8) . ?
C18 H18 0.93 . ?
C19 C20 1.374(7) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.058(8) . ?
C22 C23 1.499(9) . ?
C23 C29 1.373(9) . ?
C23 C24 1.380(9) . ?
C24 C25 1.386(9) . ?
C24 H24 0.93 . ?
C25 C26 1.356(9) . ?
C25 H25 0.93 . ?
C26 C28 1.382(10) . ?
C26 C27 1.486(9) . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C29 1.348(9) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?

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
C1 Pt1 N2 177.1(2) . . ?
C1 Pt1 C10 97.1(2) . . ?
N2 Pt1 C10 80.58(19) . . ?
C1 Pt1 C21 89.1(2) . . ?
N2 Pt1 C21 93.4(2) . . ?
C10 Pt1 C21 172.6(2) . . ?
C1 N1 C2 173.7(5) . . ?
C20 N2 C16 119.2(5) . . ?
C20 N2 Pt1 126.7(4) . . ?
C16 N2 Pt1 114.0(4) . . ?
N1 C1 Pt1 177.2(5) . . ?
C8 C2 N1 118.8(5) . . ?
C8 C2 C3 123.6(5) . . ?
N1 C2 C3 117.6(5) . . ?
C5 C3 C2 116.2(5) . . ?
C5 C3 C4 123.2(5) . . ?
C2 C3 C4 120.6(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C3 C5 H5 119.4 . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C2 117.4(5) . . ?
C7 C8 C9 122.2(5) . . ?
C2 C8 C9 120.3(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.1(5) . . ?
C11 C10 Pt1 127.1(4) . . ?
C15 C10 Pt1 114.7(4) . . ?
C10 C11 C12 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 119.6(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 120.3(5) . . ?
C10 C15 C16 114.6(5) . . ?
C14 C15 C16 125.1(5) . . ?
N2 C16 C17 120.2(5) . . ?
N2 C16 C15 116.0(4) . . ?
C17 C16 C15 123.9(5) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N2 C20 C19 120.4(5) . . ?
N2 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 Pt1 170.5(6) . . ?
C21 C22 C23 176.0(7) . . ?
C29 C23 C24 115.7(6) . . ?
C29 C23 C22 124.9(7) . . ?
C24 C23 C22 119.4(6) . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 122.8(7) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C28 116.1(7) . . ?
C25 C26 C27 121.5(7) . . ?
C28 C26 C27 122.5(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C26 121.4(7) . . ?
C29 C28 H28 119.3 . . ?
C26 C28 H28 119.3 . . ?
C28 C29 C23 123.4(8) . . ?
C28 C29 H29 118.3 . . ?
C23 C29 H29 118.3 . . ?

_exptl_crystal_preparation       Luminescent
