# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2337876'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;

_audit_creation_date             2022-05-25T18:40:49-00:00
_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_formula_sum            'C24 H16 F5 N2 O Pt Tl'
_chemical_formula_weight         842.85

#----------------------------------------------------------------------------#
#                   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                   11.887(2)
_cell_length_b                   13.521(3)
_cell_length_c                   14.790(3)
_cell_angle_alpha                74.76(3)
_cell_angle_beta                 88.11(3)
_cell_angle_gamma                76.40(3)
_cell_volume                     2228.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10673
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      27.927
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.034
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544

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

_exptl_absorpt_coefficient_mu    13.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.746

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.031395
_diffrn_orient_matrix_ub_12      0.037537
_diffrn_orient_matrix_ub_13      -0.059324
_diffrn_orient_matrix_ub_21      -0.059393
_diffrn_orient_matrix_ub_22      0.066113
_diffrn_orient_matrix_ub_23      -0.00013
_diffrn_orient_matrix_ub_31      0.054637
_diffrn_orient_matrix_ub_32      0.020956
_diffrn_orient_matrix_ub_33      0.037367
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_number            126056
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         27.927
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             10673
_reflns_number_gt                9443
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT 2008/4 integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0020P)²+4.6958P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10673
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.015
_refine_ls_wR_factor_ref         0.0311
_refine_ls_wR_factor_gt          0.0296
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.35814(2) 0.51169(2) 0.68640(2) 0.01124(2) Uani 1 1 d . . . . .
Tl2 Tl 0.12530(2) 0.45429(2) 0.69014(2) 0.01316(2) Uani 1 1 d . . . . .
Pt2 Pt -0.13482(2) 0.49106(2) 0.68895(2) 0.01099(2) Uani 1 1 d . . . . .
Tl1 Tl 0.61941(2) 0.47532(2) 0.68795(2) 0.01657(3) Uani 1 1 d . . . . .
F10 F -0.34958(13) 0.69185(12) 0.62770(11) 0.0178(3) Uani 1 1 d . . . . .
F5 F 0.11462(13) 0.68086(12) 0.63650(12) 0.0200(3) Uani 1 1 d . . . . .
N3 N -0.10395(18) 0.33959(17) 0.66810(16) 0.0135(4) Uani 1 1 d . . . . .
F6 F -0.00090(13) 0.59765(13) 0.81292(12) 0.0217(4) Uani 1 1 d . . . . .
F1 F 0.47954(13) 0.66231(12) 0.77232(12) 0.0195(3) Uani 1 1 d . . . . .
F7 F -0.05976(15) 0.78349(14) 0.85398(13) 0.0276(4) Uani 1 1 d . . . . .
F9 F -0.40641(14) 0.87407(13) 0.67438(12) 0.0236(4) Uani 1 1 d . . . . .
F2 F 0.39371(15) 0.85268(13) 0.80173(12) 0.0230(4) Uani 1 1 d . . . . .
F4 F 0.03287(14) 0.86747(13) 0.67029(13) 0.0255(4) Uani 1 1 d . . . . .
F3 F 0.16853(15) 0.95539(13) 0.75545(12) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.41773(18) 0.35453(17) 0.68121(16) 0.0140(4) Uani 1 1 d . . . . .
O1 O 0.1916(2) 0.26696(17) 0.81406(15) 0.0315(5) Uani 1 1 d . . . . .
F8 F -0.26278(16) 0.92367(13) 0.78672(13) 0.0280(4) Uani 1 1 d . . . . .
C33 C -0.0857(2) 0.3129(2) 0.58756(19) 0.0164(5) Uani 1 1 d . . . . .
H33 H -0.082392 0.3662 0.531642 0.02 Uiso 1 1 calc R U . . .
C15 C 0.3008(2) 0.6586(2) 0.70494(18) 0.0138(5) Uani 1 1 d . . . . .
C35 C -0.1733(2) 0.6321(2) 0.72009(18) 0.0141(5) Uani 1 1 d . . . . .
C30 C -0.1092(2) 0.2626(2) 0.74871(19) 0.0151(5) Uani 1 1 d . . . . .
C26 C -0.1258(2) 0.2962(2) 0.83299(19) 0.0166(5) Uani 1 1 d . . . . .
C13 C 0.4217(2) 0.3156(2) 0.6066(2) 0.0181(5) Uani 1 1 d . . . . .
H13 H 0.393606 0.361905 0.547455 0.022 Uiso 1 1 calc R U . . .
C20 C 0.1885(2) 0.7178(2) 0.68021(19) 0.0156(5) Uani 1 1 d . . . . .
C6 C 0.4443(2) 0.3326(2) 0.84430(19) 0.0153(5) Uani 1 1 d . . . . .
C40 C -0.2743(2) 0.7086(2) 0.68695(18) 0.0146(5) Uani 1 1 d . . . . .
C1 C 0.3897(2) 0.4413(2) 0.82691(19) 0.0145(5) Uani 1 1 d . . . . .
C21 C -0.1367(2) 0.4057(2) 0.82584(19) 0.0154(5) Uani 1 1 d . . . . .
C10 C 0.4584(2) 0.2870(2) 0.7664(2) 0.0160(5) Uani 1 1 d . . . . .
C29 C -0.0964(2) 0.1563(2) 0.7487(2) 0.0194(6) Uani 1 1 d . . . . .
C44 C 0.2050(3) 0.1645(2) 0.7993(2) 0.0244(6) Uani 1 1 d . . . . .
H44A H 0.260222 0.154606 0.749048 0.029 Uiso 1 1 calc R U . . .
H44B H 0.129745 0.154064 0.781798 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3729(2) 0.4818(2) 0.90461(19) 0.0184(5) Uani 1 1 d . . . . .
H2 H 0.33706 0.554373 0.896343 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3666(2) 0.7094(2) 0.74582(19) 0.0152(5) Uani 1 1 d . . . . .
C12 C 0.4662(3) 0.2084(2) 0.6135(2) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.464965 0.182422 0.559845 0.029 Uiso 1 1 calc R U . . .
C32 C -0.0712(2) 0.2087(2) 0.5827(2) 0.0210(6) Uani 1 1 d . . . . .
H32 H -0.057316 0.191979 0.524148 0.025 Uiso 1 1 calc R U . . .
C19 C 0.1435(2) 0.8153(2) 0.6965(2) 0.0177(5) Uani 1 1 d . . . . .
C31 C -0.0770(2) 0.1308(2) 0.6621(2) 0.0225(6) Uani 1 1 d . . . . .
H31 H -0.068095 0.060123 0.658888 0.027 Uiso 1 1 calc R U . . .
O2 O 0.3373(2) 0.0085(2) 0.59321(18) 0.0375(6) Uani 1 1 d . . . . .
C11 C 0.5115(3) 0.1407(2) 0.6970(2) 0.0266(7) Uani 1 1 d . . . . .
H11 H 0.544063 0.068367 0.70111 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5094(2) 0.1794(2) 0.7771(2) 0.0214(6) Uani 1 1 d . . . . .
C41 C 0.1760(3) 0.2613(2) 0.9123(2) 0.0232(6) Uani 1 1 d . . . . .
H41A H 0.095324 0.295407 0.923165 0.028 Uiso 1 1 calc R U . . .
H41B H 0.228826 0.297329 0.934488 0.028 Uiso 1 1 calc R U . . .
C36 C -0.1039(2) 0.6628(2) 0.77673(19) 0.0165(5) Uani 1 1 d . . . . .
C23 C -0.1480(3) 0.3585(3) 0.9964(2) 0.0259(7) Uani 1 1 d . . . . .
H23 H -0.153753 0.380377 1.052773 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5522(3) 0.1163(2) 0.8689(2) 0.0275(7) Uani 1 1 d . . . . .
H8 H 0.590086 0.044184 0.877422 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3251(2) 0.8074(2) 0.76268(19) 0.0165(5) Uani 1 1 d . . . . .
C22 C -0.1482(2) 0.4339(2) 0.9100(2) 0.0210(6) Uani 1 1 d . . . . .
H22 H -0.156348 0.50574 0.909375 0.025 Uiso 1 1 calc R U . . .
C25 C -0.1287(2) 0.2197(2) 0.9189(2) 0.0224(6) Uani 1 1 d . . . . .
C37 C -0.1320(2) 0.7586(2) 0.7998(2) 0.0193(6) Uani 1 1 d . . . . .
C24 C -0.1397(3) 0.2545(3) 1.0013(2) 0.0272(7) Uani 1 1 d . . . . .
H24 H -0.141458 0.205594 1.060356 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5393(3) 0.1580(2) 0.9436(2) 0.0274(7) Uani 1 1 d . . . . .
H7 H 0.5681 0.114255 1.003516 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4620(3) 0.3130(2) 1.0103(2) 0.0255(6) Uani 1 1 d . . . . .
H4 H 0.485435 0.271323 1.072112 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4077(3) 0.4179(2) 0.9953(2) 0.0224(6) Uani 1 1 d . . . . .
H3 H 0.393504 0.447747 1.047207 0.027 Uiso 1 1 calc R U . . .
C45 C 0.3701(3) -0.0574(3) 0.5300(2) 0.0269(7) Uani 1 1 d . . . . .
H45A H 0.406549 -0.130462 0.565512 0.032 Uiso 1 1 calc R U . . .
H45B H 0.426541 -0.030649 0.485115 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4828(2) 0.2673(2) 0.9342(2) 0.0209(6) Uani 1 1 d . . . . .
C39 C -0.3064(2) 0.8044(2) 0.7088(2) 0.0175(5) Uani 1 1 d . . . . .
C28 C -0.1016(3) 0.0814(2) 0.8368(2) 0.0262(7) Uani 1 1 d . . . . .
H28 H -0.094327 0.009409 0.838662 0.031 Uiso 1 1 calc R U . . .
C38 C -0.2344(2) 0.8297(2) 0.7658(2) 0.0188(6) Uani 1 1 d . . . . .
C48 C 0.2468(3) 0.0922(3) 0.5456(3) 0.0376(8) Uani 1 1 d . . . . .
H48A H 0.278339 0.145266 0.498948 0.045 Uiso 1 1 calc R U . . .
H48B H 0.200701 0.127057 0.590345 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2115(2) 0.8607(2) 0.7389(2) 0.0185(5) Uani 1 1 d . . . . .
C27 C -0.1168(3) 0.1121(2) 0.9174(2) 0.0280(7) Uani 1 1 d . . . . .
H27 H -0.119551 0.060708 0.974755 0.034 Uiso 1 1 calc R U . . .
C46 C 0.2617(3) -0.0556(3) 0.4778(3) 0.0375(8) Uani 1 1 d . . . . .
H46A H 0.234563 -0.121095 0.503007 0.045 Uiso 1 1 calc R U . . .
H46B H 0.274547 -0.045776 0.409902 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1733(3) 0.0431(3) 0.4977(3) 0.0359(8) Uani 1 1 d . . . . .
H47A H 0.137509 0.092891 0.438533 0.043 Uiso 1 1 calc R U . . .
H47B H 0.111375 0.021013 0.538916 0.043 Uiso 1 1 calc R U . . .
C34 C -0.1396(2) 0.5661(2) 0.55063(19) 0.0135(5) Uani 1 1 d . . . . .
C42 C 0.2035(4) 0.1455(3) 0.9635(3) 0.0420(9) Uani 1 1 d . . . . .
H42A H 0.260969 0.130395 1.015259 0.05 Uiso 1 1 calc R U . . .
H42B H 0.132595 0.124191 0.989987 0.05 Uiso 1 1 calc R U . . .
N2 N 0.1459(2) 0.39158(18) 0.52858(17) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.6513(2) 0.4026(2) 0.53556(17) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.3471(2) 0.5687(2) 0.5452(2) 0.0157(5) Uani 1 1 d . . . . .
C43 C 0.2513(4) 0.0885(3) 0.8926(3) 0.0413(9) Uani 1 1 d . . . . .
H43A H 0.224743 0.022445 0.90259 0.05 Uiso 1 1 calc R U . . .
H43B H 0.337007 0.071218 0.89536 0.05 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 C14 2.024(3) . ?
Pt1 C15 2.030(3) . ?
Pt1 C1 2.051(3) . ?
Pt1 N1 2.097(2) . ?
Pt1 Tl1 3.0279(7) . ?
Pt1 Tl2 3.0401(7) . ?
Tl2 O1 2.667(2) . ?
Tl2 N2 2.724(2) . ?
Tl2 Pt2 3.0140(7) . ?
Pt2 C35 2.024(3) . ?
Pt2 C34 2.027(3) . ?
Pt2 C21 2.052(3) . ?
Pt2 N3 2.096(2) . ?
Pt2 Tl1 2.9795(6) 1_455 ?
Tl1 N4 2.669(3) . ?
F10 C40 1.368(3) . ?
F5 C20 1.361(3) . ?
N3 C33 1.330(3) . ?
N3 C30 1.372(3) . ?
F6 C36 1.360(3) . ?
F1 C16 1.365(3) . ?
F7 C37 1.348(3) . ?
F9 C39 1.350(3) . ?
F2 C17 1.351(3) . ?
F4 C19 1.353(3) . ?
F3 C18 1.345(3) . ?
N1 C13 1.336(3) . ?
N1 C10 1.372(4) . ?
O1 C44 1.430(4) . ?
O1 C41 1.443(4) . ?
F8 C38 1.350(3) . ?
C33 C32 1.400(4) . ?
C33 H33 0.95 . ?
C15 C20 1.390(4) . ?
C15 C16 1.396(4) . ?
C35 C40 1.393(4) . ?
C35 C36 1.395(4) . ?
C30 C29 1.411(4) . ?
C30 C26 1.428(4) . ?
C26 C25 1.417(4) . ?
C26 C21 1.430(4) . ?
C13 C12 1.399(4) . ?
C13 H13 0.95 . ?
C20 C19 1.382(4) . ?
C6 C5 1.410(4) . ?
C6 C1 1.419(4) . ?
C6 C10 1.430(4) . ?
C40 C39 1.381(4) . ?
C1 C2 1.387(4) . ?
C21 C22 1.389(4) . ?
C10 C9 1.407(4) . ?
C29 C31 1.409(4) . ?
C29 C28 1.434(4) . ?
C44 C43 1.517(5) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C2 C3 1.406(4) . ?
C2 H2 0.95 . ?
C16 C17 1.385(4) . ?
C12 C11 1.368(5) . ?
C12 H12 0.95 . ?
C32 C31 1.368(4) . ?
C32 H32 0.95 . ?
C19 C18 1.375(4) . ?
C31 H31 0.95 . ?
O2 C48 1.412(4) . ?
O2 C45 1.439(4) . ?
C11 C9 1.413(4) . ?
C11 H11 0.95 . ?
C9 C8 1.436(4) . ?
C41 C42 1.511(4) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C36 C37 1.388(4) . ?
C23 C24 1.370(5) . ?
C23 C22 1.410(4) . ?
C23 H23 0.95 . ?
C8 C7 1.355(5) . ?
C8 H8 0.95 . ?
C17 C18 1.381(4) . ?
C22 H22 0.95 . ?
C25 C24 1.409(4) . ?
C25 C27 1.434(4) . ?
C37 C38 1.377(4) . ?
C24 H24 0.95 . ?
C7 C5 1.445(4) . ?
C7 H7 0.95 . ?
C4 C3 1.374(4) . ?
C4 C5 1.410(4) . ?
C4 H4 0.95 . ?
C3 H3 0.95 . ?
C45 C46 1.516(4) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C39 C38 1.377(4) . ?
C28 C27 1.356(5) . ?
C28 H28 0.95 . ?
C48 C47 1.506(5) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C27 H27 0.95 . ?
C46 C47 1.579(5) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C34 N2 1.157(4) 2_566 ?
C42 C43 1.483(5) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
N4 C14 1.156(4) 2_666 ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Pt1 C15 91.75(11) . . ?
C14 Pt1 C1 172.49(10) . . ?
C15 Pt1 C1 93.78(11) . . ?
C14 Pt1 N1 93.71(10) . . ?
C15 Pt1 N1 174.54(9) . . ?
C1 Pt1 N1 80.80(10) . . ?
C14 Pt1 Tl1 91.83(8) . . ?
C15 Pt1 Tl1 104.64(8) . . ?
C1 Pt1 Tl1 81.85(8) . . ?
N1 Pt1 Tl1 75.41(7) . . ?
C14 Pt1 Tl2 91.87(8) . . ?
C15 Pt1 Tl2 98.03(8) . . ?
C1 Pt1 Tl2 92.40(8) . . ?
N1 Pt1 Tl2 81.60(6) . . ?
Tl1 Pt1 Tl2 156.900(9) . . ?
O1 Tl2 N2 99.56(7) . . ?
O1 Tl2 Pt2 102.43(6) . . ?
N2 Tl2 Pt2 93.90(6) . . ?
O1 Tl2 Pt1 95.76(6) . . ?
N2 Tl2 Pt1 97.27(6) . . ?
Pt2 Tl2 Pt1 156.739(8) . . ?
C35 Pt2 C34 89.84(11) . . ?
C35 Pt2 C21 94.15(11) . . ?
C34 Pt2 C21 174.93(10) . . ?
C35 Pt2 N3 174.45(9) . . ?
C34 Pt2 N3 94.83(10) . . ?
C21 Pt2 N3 81.03(10) . . ?
C35 Pt2 Tl1 94.18(8) . 1_455 ?
C34 Pt2 Tl1 93.85(8) . 1_455 ?
C21 Pt2 Tl1 82.76(8) . 1_455 ?
N3 Pt2 Tl1 82.54(6) . 1_455 ?
C35 Pt2 Tl2 98.67(8) . . ?
C34 Pt2 Tl2 89.15(8) . . ?
C21 Pt2 Tl2 93.33(8) . . ?
N3 Pt2 Tl2 84.41(6) . . ?
Tl1 Pt2 Tl2 166.807(6) 1_455 . ?
N4 Tl1 Pt2 90.99(6) . 1_655 ?
N4 Tl1 Pt1 96.43(6) . . ?
Pt2 Tl1 Pt1 166.972(6) 1_655 . ?
C33 N3 C30 118.9(2) . . ?
C33 N3 Pt2 127.69(19) . . ?
C30 N3 Pt2 113.31(17) . . ?
C13 N1 C10 118.8(2) . . ?
C13 N1 Pt1 128.03(19) . . ?
C10 N1 Pt1 113.21(17) . . ?
C44 O1 C41 109.8(2) . . ?
C44 O1 Tl2 128.31(18) . . ?
C41 O1 Tl2 118.40(17) . . ?
N3 C33 C32 122.0(3) . . ?
N3 C33 H33 119 . . ?
C32 C33 H33 119 . . ?
C20 C15 C16 113.0(2) . . ?
C20 C15 Pt1 122.34(19) . . ?
C16 C15 Pt1 124.64(19) . . ?
C40 C35 C36 113.1(2) . . ?
C40 C35 Pt2 122.51(19) . . ?
C36 C35 Pt2 124.42(19) . . ?
N3 C30 C29 122.0(3) . . ?
N3 C30 C26 116.0(2) . . ?
C29 C30 C26 122.0(3) . . ?
C25 C26 C30 118.6(3) . . ?
C25 C26 C21 123.7(3) . . ?
C30 C26 C21 117.8(2) . . ?
N1 C13 C12 121.7(3) . . ?
N1 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
F5 C20 C19 115.3(2) . . ?
F5 C20 C15 120.2(2) . . ?
C19 C20 C15 124.4(3) . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 C10 118.8(2) . . ?
C1 C6 C10 117.8(2) . . ?
F10 C40 C39 115.2(2) . . ?
F10 C40 C35 120.1(2) . . ?
C39 C40 C35 124.7(2) . . ?
C2 C1 C6 116.3(2) . . ?
C2 C1 Pt1 131.8(2) . . ?
C6 C1 Pt1 111.82(19) . . ?
C22 C21 C26 115.7(3) . . ?
C22 C21 Pt2 132.7(2) . . ?
C26 C21 Pt2 111.61(19) . . ?
N1 C10 C9 122.3(3) . . ?
N1 C10 C6 115.8(2) . . ?
C9 C10 C6 121.9(3) . . ?
C31 C29 C30 117.5(3) . . ?
C31 C29 C28 124.7(3) . . ?
C30 C29 C28 117.8(3) . . ?
O1 C44 C43 104.7(3) . . ?
O1 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O1 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
F1 C16 C17 115.6(2) . . ?
F1 C16 C15 120.1(2) . . ?
C17 C16 C15 124.4(2) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
F4 C19 C18 119.4(2) . . ?
F4 C19 C20 120.6(2) . . ?
C18 C19 C20 120.1(2) . . ?
C32 C31 C29 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C29 C31 H31 120.2 . . ?
C48 O2 C45 105.1(3) . . ?
C12 C11 C9 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C9 C11 H11 120.3 . . ?
C10 C9 C11 117.4(3) . . ?
C10 C9 C8 117.8(3) . . ?
C11 C9 C8 124.8(3) . . ?
O1 C41 C42 106.5(3) . . ?
O1 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O1 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
F6 C36 C37 115.6(2) . . ?
F6 C36 C35 120.2(2) . . ?
C37 C36 C35 124.2(2) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
F2 C17 C18 118.9(2) . . ?
F2 C17 C16 121.4(2) . . ?
C18 C17 C16 119.7(2) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C25 C26 117.2(3) . . ?
C24 C25 C27 124.1(3) . . ?
C26 C25 C27 118.7(3) . . ?
F7 C37 C38 119.6(2) . . ?
F7 C37 C36 120.9(2) . . ?
C38 C37 C36 119.5(3) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C8 C7 C5 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C5 C7 H7 119.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
O2 C45 C46 108.0(3) . . ?
O2 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O2 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C7 123.8(3) . . ?
C6 C5 C7 118.7(3) . . ?
F9 C39 C38 119.5(2) . . ?
F9 C39 C40 121.1(2) . . ?
C38 C39 C40 119.4(2) . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
F8 C38 C39 120.5(2) . . ?
F8 C38 C37 120.4(3) . . ?
C39 C38 C37 119.1(2) . . ?
O2 C48 C47 105.9(3) . . ?
O2 C48 H48A 110.6 . . ?
C47 C48 H48A 110.6 . . ?
O2 C48 H48B 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
F3 C18 C19 120.6(2) . . ?
F3 C18 C17 121.0(2) . . ?
C19 C18 C17 118.4(2) . . ?
C28 C27 C25 122.1(3) . . ?
C28 C27 H27 119 . . ?
C25 C27 H27 119 . . ?
C45 C46 C47 102.0(3) . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
C47 C46 H46B 111.4 . . ?
H46A C46 H46B 109.2 . . ?
C48 C47 C46 103.8(3) . . ?
C48 C47 H47A 111 . . ?
C46 C47 H47A 111 . . ?
C48 C47 H47B 111 . . ?
C46 C47 H47B 111 . . ?
H47A C47 H47B 109 . . ?
N2 C34 Pt2 177.8(2) 2_566 . ?
C43 C42 C41 105.8(3) . . ?
C43 C42 H42A 110.6 . . ?
C41 C42 H42A 110.6 . . ?
C43 C42 H42B 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
C34 N2 Tl2 135.4(2) 2_566 . ?
C14 N4 Tl1 141.4(2) 2_666 . ?
N4 C14 Pt1 175.2(2) 2_666 . ?
C42 C43 C44 104.7(3) . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2337877'
loop_
_audit_author_name
_audit_author_address
'David Gomez de Segura'
;Universidad de La Rioja
Spain
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;

_audit_creation_date             2022-05-25T18:32:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C38 H16 F14 N4 O0.61 Pt2 Tl2'
_chemical_formula_sum            'C76 H32 F28 N8 O1.22 Pt4 Tl4'
_chemical_formula_weight         3206.45

#----------------------------------------------------------------------------#
#                   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                   12.0740(8)
_cell_length_b                   12.6188(9)
_cell_length_c                   12.9418(9)
_cell_angle_alpha                101.227(2)
_cell_angle_beta                 101.332(3)
_cell_angle_gamma                98.078(3)
_cell_volume                     1863.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.92
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1442

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

_exptl_absorpt_coefficient_mu    16.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.095
_shelx_estimated_absorpt_T_max   0.498

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(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      0.042436
_diffrn_orient_matrix_ub_12      0.077645
_diffrn_orient_matrix_ub_13      0.017931
_diffrn_orient_matrix_ub_21      0.046058
_diffrn_orient_matrix_ub_22      -0.020668
_diffrn_orient_matrix_ub_23      -0.0546
_diffrn_orient_matrix_ub_31      -0.058892
_diffrn_orient_matrix_ub_32      0.017473
_diffrn_orient_matrix_ub_33      -0.057021
_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  0.0517
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_number            99409
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.243
_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             7619
_reflns_number_gt                7140
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0092P)²+7.5301P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7619
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pt2 Pt 0.37691(2) 0.33675(2) 0.40135(2) 0.01210(4) Uani 1 1 d . . . . .
Pt1 Pt 0.25766(2) -0.14366(2) 0.34048(2) 0.01307(4) Uani 1 1 d . . . . .
Tl2 Tl 0.30847(2) 0.10698(2) 0.40855(2) 0.01582(4) Uani 1 1 d . . . . .
Tl1 Tl 0.80508(2) 0.38811(2) 0.65877(2) 0.01821(5) Uani 1 1 d . . . . .
F14 F 0.3379(2) 0.4623(2) 0.2106(2) 0.0211(6) Uani 1 1 d . . . . .
F7 F 0.7834(2) -0.0040(2) 0.8371(2) 0.0245(6) Uani 1 1 d . . . . .
F10 F 0.4604(2) 0.1307(2) 0.2639(2) 0.0213(6) Uani 1 1 d . . . . .
F3 F 0.6572(2) 0.3324(2) 0.8104(2) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.4737(3) 0.1287(3) 0.5810(3) 0.0230(8) Uani 1 1 d . . . . .
F1 F 1.1462(3) 0.1515(2) 0.5556(2) 0.0306(7) Uani 1 1 d . . . . .
F13 F 0.3580(3) 0.4127(2) 0.0055(2) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.3418(3) 0.3802(3) 0.5530(3) 0.0156(7) Uani 1 1 d . . . . .
F4 F 0.6475(2) 0.3676(2) 1.0184(2) 0.0276(6) Uani 1 1 d . . . . .
F11 F 0.4732(2) 0.0815(2) 0.0577(2) 0.0285(6) Uani 1 1 d . . . . .
F5 F 0.7036(2) 0.2199(2) 1.1383(2) 0.0284(6) Uani 1 1 d . . . . .
F12 F 0.4205(2) 0.2196(3) -0.0756(2) 0.0306(7) Uani 1 1 d . . . . .
C12 C 0.5709(4) 0.1333(3) 0.6090(3) 0.0169(9) Uani 1 1 d . . . . .
C30 C 0.5468(4) 0.3476(3) 0.4541(4) 0.0172(9) Uani 1 1 d . . . . .
F8 F -0.0164(2) 0.3916(2) 0.5072(2) 0.0301(7) Uani 1 1 d . . . . .
N1 N 0.7811(3) 0.1233(3) 0.5079(3) 0.0170(7) Uani 1 1 d . . . . .
N4 N 0.6461(3) 0.3553(3) 0.4827(3) 0.0233(8) Uani 1 1 d . . . . .
F6 F 0.7674(3) 0.0319(2) 1.0436(2) 0.0292(6) Uani 1 1 d . . . . .
C31 C 0.3966(4) 0.2986(3) 0.2483(3) 0.0150(8) Uani 1 1 d . . . . .
F2 F 1.1665(3) 0.2106(3) 0.9274(3) 0.0372(8) Uani 1 1 d . . . . .
F9 F -0.0486(2) 0.2699(3) 0.1356(3) 0.0342(7) Uani 1 1 d . . . . .
C14 C 0.6865(4) 0.2547(4) 0.8651(4) 0.0174(9) Uani 1 1 d . . . . .
C13 C 0.7226(4) 0.1633(3) 0.8128(3) 0.0157(8) Uani 1 1 d . . . . .
C29 C 0.4192(4) 0.3962(4) 0.6471(4) 0.0206(9) Uani 1 1 d . . . . .
H29 H 0.494762 0.384176 0.645319 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2059(4) 0.3341(3) 0.3569(4) 0.0150(8) Uani 1 1 d . . . . .
C11 C 0.7012(4) 0.1013(3) 0.4136(4) 0.0187(9) Uani 1 1 d . . . . .
H11 H 0.622809 0.100544 0.415426 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1547(4) 0.3680(3) 0.4445(4) 0.0162(9) Uani 1 1 d . . . . .
C1 C 0.9165(4) 0.1593(3) 0.7040(4) 0.0175(9) Uani 1 1 d . . . . .
C25 C 0.2323(4) 0.3961(3) 0.5540(4) 0.0174(9) Uani 1 1 d . . . . .
C7 C 0.8946(4) 0.1258(3) 0.5067(4) 0.0182(9) Uani 1 1 d . . . . .
C32 C 0.4321(4) 0.2048(4) 0.2021(4) 0.0176(9) Uani 1 1 d . . . . .
C15 C 0.6802(4) 0.2751(4) 0.9724(4) 0.0194(9) Uani 1 1 d . . . . .
C36 C 0.3721(4) 0.3657(3) 0.1757(4) 0.0164(9) Uani 1 1 d . . . . .
C20 C 0.1335(4) 0.3003(3) 0.2517(4) 0.0178(9) Uani 1 1 d . . . . .
H20 H 0.164123 0.27491 0.191224 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7476(4) 0.0900(4) 0.8785(4) 0.0186(9) Uani 1 1 d . . . . .
C28 C 0.3935(4) 0.4296(4) 0.7466(4) 0.0251(10) Uani 1 1 d . . . . .
H28 H 0.449659 0.438367 0.811865 0.03 Uiso 1 1 calc R U . . .
C10 C 0.7306(4) 0.0797(4) 0.3141(4) 0.0223(10) Uani 1 1 d . . . . .
H10 H 0.672934 0.063339 0.248727 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4405(4) 0.1768(4) 0.0960(4) 0.0213(10) Uani 1 1 d . . . . .
C6 C 0.9707(4) 0.1496(3) 0.6156(4) 0.0180(9) Uani 1 1 d . . . . .
C3 C 1.1026(4) 0.1901(4) 0.8247(4) 0.0244(10) Uani 1 1 d . . . . .
C23 C 0.0372(4) 0.3674(4) 0.4243(4) 0.0203(9) Uani 1 1 d . . . . .
C4 C 1.1584(4) 0.1820(4) 0.7416(4) 0.0241(10) Uani 1 1 d . . . . .
H4 H 1.23967 0.190472 0.754279 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9276(4) 0.1062(4) 0.4084(4) 0.0220(10) Uani 1 1 d . . . . .
H8 H 1.006344 0.10893 0.407305 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0183(4) 0.3046(4) 0.2377(4) 0.0216(10) Uani 1 1 d . . . . .
C9 C 0.8441(4) 0.0825(4) 0.3113(4) 0.0242(10) Uani 1 1 d . . . . .
H9 H 0.865669 0.068293 0.243942 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0894(4) 0.1607(4) 0.6382(4) 0.0218(10) Uani 1 1 d . . . . .
C2 C 0.9844(4) 0.1801(4) 0.8088(4) 0.0211(9) Uani 1 1 d . . . . .
H2 H 0.949804 0.187448 0.86901 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7406(4) 0.1059(4) 0.9849(4) 0.0207(9) Uani 1 1 d . . . . .
C35 C 0.3813(4) 0.3425(4) 0.0699(4) 0.0206(9) Uani 1 1 d . . . . .
C34 C 0.4143(4) 0.2461(4) 0.0285(4) 0.0225(10) Uani 1 1 d . . . . .
C16 C 0.7075(4) 0.2001(4) 1.0327(4) 0.0211(10) Uani 1 1 d . . . . .
C26 C 0.2034(4) 0.4332(4) 0.6523(4) 0.0246(10) Uani 1 1 d . . . . .
H26 H 0.128281 0.447229 0.653214 0.03 Uiso 1 1 calc R U . . .
C27 C 0.2849(5) 0.4496(4) 0.7489(4) 0.0276(11) Uani 1 1 d . . . . .
H27 H 0.265736 0.474585 0.816113 0.033 Uiso 1 1 calc R U . . .
C22 C -0.0330(4) 0.3375(4) 0.3214(4) 0.0222(10) Uani 1 1 d . . . . .
H22 H -0.112774 0.339667 0.308973 0.027 Uiso 1 1 calc R U . . .
C37 C 0.0887(6) 0.4680(5) 0.0297(5) 0.0442(15) Uani 1 1 d . . . . .
H37A H 0.066915 0.388701 0.02704 0.053 Uiso 1 1 calc R U . . .
H37B H 0.173624 0.484515 0.043918 0.053 Uiso 1 1 calc R U . . .
O1 O 0.0600(6) 0.5226(6) 0.1174(6) 0.0513(19) Uani 0.61 1 d . . P . .
C38 C 0.0464(7) 0.4821(6) -0.0771(6) 0.063(2) Uani 1 1 d . . . . .
H38A H 0.0871 0.554653 -0.080594 0.076 Uiso 1 1 calc R U . . .
H38B H 0.072478 0.426221 -0.127191 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
Pt2 C30 2.007(4) . ?
Pt2 C31 2.014(4) . ?
Pt2 C19 2.025(4) . ?
Pt2 N3 2.075(4) . ?
Pt2 Tl2 2.9258(3) . ?
Pt1 C13 2.016(4) 2_656 ?
Pt1 C12 2.021(5) 2_656 ?
Pt1 C1 2.039(4) 2_656 ?
Pt1 N1 2.082(4) 2_656 ?
Pt1 Tl2 3.0518(3) . ?
Pt1 Tl1 3.0736(3) 2_656 ?
Tl2 N2 2.626(4) . ?
Tl1 N4 2.596(4) . ?
F14 C36 1.365(5) . ?
F7 C18 1.366(5) . ?
F10 C32 1.380(5) . ?
F3 C14 1.363(5) . ?
N2 C12 1.149(6) . ?
F1 C5 1.374(6) . ?
F13 C35 1.351(5) . ?
N3 C29 1.342(6) . ?
N3 C25 1.366(6) . ?
F4 C15 1.351(5) . ?
F11 C33 1.351(5) . ?
F5 C16 1.351(5) . ?
F12 C34 1.343(5) . ?
C30 N4 1.167(6) . ?
F8 C23 1.364(5) . ?
N1 C11 1.352(6) . ?
N1 C7 1.369(6) . ?
F6 C17 1.349(5) . ?
C31 C32 1.383(6) . ?
C31 C36 1.399(6) . ?
F2 C3 1.355(5) . ?
F9 C21 1.359(5) . ?
C14 C15 1.382(6) . ?
C14 C13 1.390(6) . ?
C13 C18 1.397(6) . ?
C29 C28 1.383(7) . ?
C29 H29 0.95 . ?
C19 C20 1.414(6) . ?
C19 C24 1.419(6) . ?
C11 C10 1.389(7) . ?
C11 H11 0.95 . ?
C24 C23 1.390(6) . ?
C24 C25 1.483(6) . ?
C1 C2 1.394(6) . ?
C1 C6 1.419(7) . ?
C25 C26 1.397(7) . ?
C7 C8 1.394(7) . ?
C7 C6 1.473(6) . ?
C32 C33 1.377(7) . ?
C15 C16 1.374(7) . ?
C36 C35 1.373(6) . ?
C20 C21 1.377(6) . ?
C20 H20 0.95 . ?
C18 C17 1.374(6) . ?
C28 C27 1.374(7) . ?
C28 H28 0.95 . ?
C10 C9 1.373(7) . ?
C10 H10 0.95 . ?
C33 C34 1.376(7) . ?
C6 C5 1.387(6) . ?
C3 C4 1.372(7) . ?
C3 C2 1.384(7) . ?
C23 C22 1.381(7) . ?
C4 C5 1.384(7) . ?
C4 H4 0.95 . ?
C8 C9 1.398(7) . ?
C8 H8 0.95 . ?
C21 C22 1.375(7) . ?
C9 H9 0.95 . ?
C2 H2 0.95 . ?
C17 C16 1.379(7) . ?
C35 C34 1.376(7) . ?
C26 C27 1.390(7) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C22 H22 0.95 . ?
C37 O1 1.341(10) . ?
C37 C38 1.431(9) . ?
C37 C38 1.991(11) 2_565 ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
O1 C38 1.277(10) 2_565 ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?

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
C30 Pt2 C31 88.76(17) . . ?
C30 Pt2 C19 176.13(17) . . ?
C31 Pt2 C19 94.46(17) . . ?
C30 Pt2 N3 96.41(16) . . ?
C31 Pt2 N3 174.50(15) . . ?
C19 Pt2 N3 80.31(16) . . ?
C30 Pt2 Tl2 97.04(12) . . ?
C31 Pt2 Tl2 93.70(12) . . ?
C19 Pt2 Tl2 84.93(11) . . ?
N3 Pt2 Tl2 87.57(10) . . ?
C13 Pt1 C12 88.74(17) 2_656 2_656 ?
C13 Pt1 C1 93.80(18) 2_656 2_656 ?
C12 Pt1 C1 176.69(17) 2_656 2_656 ?
C13 Pt1 N1 173.88(16) 2_656 2_656 ?
C12 Pt1 N1 97.36(16) 2_656 2_656 ?
C1 Pt1 N1 80.12(17) 2_656 2_656 ?
C13 Pt1 Tl2 99.42(12) 2_656 . ?
C12 Pt1 Tl2 85.68(12) 2_656 . ?
C1 Pt1 Tl2 95.98(11) 2_656 . ?
N1 Pt1 Tl2 80.65(10) 2_656 . ?
C13 Pt1 Tl1 97.85(12) 2_656 2_656 ?
C12 Pt1 Tl1 95.24(12) 2_656 2_656 ?
C1 Pt1 Tl1 82.33(11) 2_656 2_656 ?
N1 Pt1 Tl1 82.13(10) 2_656 2_656 ?
Tl2 Pt1 Tl1 162.723(8) . 2_656 ?
N2 Tl2 Pt2 91.43(9) . . ?
N2 Tl2 Pt1 97.96(9) . . ?
Pt2 Tl2 Pt1 160.299(8) . . ?
N4 Tl1 Pt1 89.06(9) . 2_656 ?
C12 N2 Tl2 142.8(4) . . ?
C29 N3 C25 119.5(4) . . ?
C29 N3 Pt2 124.5(3) . . ?
C25 N3 Pt2 116.0(3) . . ?
N2 C12 Pt1 179.2(4) . 2_656 ?
N4 C30 Pt2 178.3(4) . . ?
C11 N1 C7 119.9(4) . . ?
C11 N1 Pt1 123.9(3) . 2_656 ?
C7 N1 Pt1 116.0(3) . 2_656 ?
C30 N4 Tl1 140.6(4) . . ?
C32 C31 C36 112.5(4) . . ?
C32 C31 Pt2 125.3(3) . . ?
C36 C31 Pt2 122.2(3) . . ?
F3 C14 C15 116.0(4) . . ?
F3 C14 C13 119.8(4) . . ?
C15 C14 C13 124.2(4) . . ?
C14 C13 C18 113.2(4) . . ?
C14 C13 Pt1 122.6(3) . 2_656 ?
C18 C13 Pt1 124.2(3) . 2_656 ?
N3 C29 C28 122.8(5) . . ?
N3 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C20 C19 C24 117.7(4) . . ?
C20 C19 Pt2 128.1(3) . . ?
C24 C19 Pt2 114.2(3) . . ?
N1 C11 C10 121.8(4) . . ?
N1 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 C25 124.5(4) . . ?
C19 C24 C25 115.9(4) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 Pt1 127.3(4) . 2_656 ?
C6 C1 Pt1 113.8(3) . 2_656 ?
N3 C25 C26 119.8(4) . . ?
N3 C25 C24 113.3(4) . . ?
C26 C25 C24 126.9(4) . . ?
N1 C7 C8 120.0(4) . . ?
N1 C7 C6 113.4(4) . . ?
C8 C7 C6 126.6(4) . . ?
C33 C32 F10 115.6(4) . . ?
C33 C32 C31 125.0(4) . . ?
F10 C32 C31 119.4(4) . . ?
F4 C15 C16 119.8(4) . . ?
F4 C15 C14 120.7(4) . . ?
C16 C15 C14 119.4(4) . . ?
F14 C36 C35 116.2(4) . . ?
F14 C36 C31 119.1(4) . . ?
C35 C36 C31 124.8(4) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
F7 C18 C17 116.0(4) . . ?
F7 C18 C13 119.5(4) . . ?
C17 C18 C13 124.5(4) . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
F11 C33 C32 120.5(4) . . ?
F11 C33 C34 119.9(4) . . ?
C32 C33 C34 119.6(4) . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 C7 125.5(4) . . ?
C1 C6 C7 116.5(4) . . ?
F2 C3 C4 118.3(4) . . ?
F2 C3 C2 118.5(5) . . ?
C4 C3 C2 123.2(4) . . ?
F8 C23 C22 116.0(4) . . ?
F8 C23 C24 121.1(4) . . ?
C22 C23 C24 122.9(4) . . ?
C3 C4 C5 116.2(4) . . ?
C3 C4 H4 121.9 . . ?
C5 C4 H4 121.9 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
F9 C21 C22 118.5(4) . . ?
F9 C21 C20 117.7(4) . . ?
C22 C21 C20 123.7(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
F1 C5 C4 115.7(4) . . ?
F1 C5 C6 120.3(4) . . ?
C4 C5 C6 124.0(4) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
F6 C17 C16 119.6(4) . . ?
F6 C17 C18 121.1(4) . . ?
C16 C17 C18 119.3(4) . . ?
F13 C35 C36 121.1(4) . . ?
F13 C35 C34 119.3(4) . . ?
C36 C35 C34 119.6(4) . . ?
F12 C34 C35 120.9(4) . . ?
F12 C34 C33 120.5(4) . . ?
C35 C34 C33 118.6(4) . . ?
F5 C16 C15 120.0(4) . . ?
F5 C16 C17 120.7(4) . . ?
C15 C16 C17 119.3(4) . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C21 C22 C23 116.7(4) . . ?
C21 C22 H22 121.7 . . ?
C23 C22 H22 121.7 . . ?
O1 C37 C38 123.0(7) . . ?
O1 C37 C38 39.3(4) . 2_565 ?
C38 C37 C38 91.0(6) . 2_565 ?
O1 C37 H37A 106.6 . . ?
C38 C37 H37A 106.6 . . ?
C38 C37 H37A 98.3 2_565 . ?
O1 C37 H37B 106.6 . . ?
C38 C37 H37B 106.6 . . ?
C38 C37 H37B 143.5 2_565 . ?
H37A C37 H37B 106.5 . . ?
C38 O1 C37 99.0(7) 2_565 . ?
O1 C38 C37 123.0(8) 2_565 . ?
O1 C38 C37 41.7(5) 2_565 2_565 ?
C37 C38 C37 89.0(6) . 2_565 ?
O1 C38 H38A 106.6 2_565 . ?
C37 C38 H38A 106.6 . . ?
C37 C38 H38A 97.7 2_565 . ?
O1 C38 H38B 106.6 2_565 . ?
C37 C38 H38B 106.6 . . ?
C37 C38 H38B 145.6 2_565 . ?
H38A C38 H38B 106.5 . . ?



# END of CIF
