# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1A
_database_code_depnum_ccdc_archive 'CCDC 1885174'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC - Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C39 H33 F6 N2 P3 Pt), (C H2 Cl2)'
_chemical_formula_sum            'C40 H35 Cl2 F6 N2 P3 Pt'
_chemical_formula_weight         1016.60

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 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7323(2)
_cell_length_b                   12.4706(2)
_cell_length_c                   14.5534(3)
_cell_angle_alpha                82.239(2)
_cell_angle_beta                 71.689(2)
_cell_angle_gamma                74.258(2)
_cell_volume                     1942.76(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25754
_cell_measurement_theta_min      4.4110
_cell_measurement_theta_max      30.1200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    3.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37872
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.43
_diffrn_reflns_theta_max         30.24
_reflns_number_total             10281
_reflns_number_gt                9622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
'Fri Nov 20 15:27:43 2015'
;
_computing_cell_refinement       
;
'Fri Nov 20 15:27:43 2015'
;
_computing_data_reduction        
;
'Fri Nov 20 15:27:43 2015'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0167P)²+2.0465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10281
_refine_ls_number_parameters     507
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.379196(8) 0.638706(7) 0.708374(6) 0.01445(3) Uani 1 1 d . . .
P1 P 0.47224(5) 0.73574(5) 0.77711(4) 0.01483(11) Uani 1 1 d . . .
P2 P 0.29480(5) 0.62780(5) 0.87265(4) 0.01511(11) Uani 1 1 d . . .
P3 P 0.70929(6) 0.16494(6) 0.80686(5) 0.02509(14) Uani 1 1 d . . .
F3 F 0.72914(18) 0.05053(15) 0.75970(12) 0.0429(4) Uani 1 1 d . . .
F6 F 0.83906(14) 0.11961(14) 0.82956(12) 0.0336(4) Uani 1 1 d . . .
F4 F 0.77661(14) 0.21674(14) 0.70344(11) 0.0328(4) Uani 1 1 d . . .
C1 C 0.4364(2) 0.66487(19) 0.56214(15) 0.0161(4) Uani 1 1 d . . .
F1 F 0.57902(15) 0.21221(16) 0.78448(11) 0.0394(4) Uani 1 1 d . . .
N2 N 0.38156(18) 0.61892(17) 0.51251(13) 0.0194(4) Uani 1 1 d . . .
F2 F 0.64158(16) 0.11474(16) 0.91069(11) 0.0420(4) Uani 1 1 d . . .
N1 N 0.50473(18) 0.72545(17) 0.49519(13) 0.0202(4) Uani 1 1 d . . .
F5 F 0.68933(16) 0.28042(15) 0.85435(12) 0.0401(4) Uani 1 1 d . . .
C6 C 0.2859(2) 0.54516(19) 0.66787(17) 0.0179(4) Uani 1 1 d . . .
C38 C 0.4154(2) 0.6740(2) 0.90081(16) 0.0180(4) Uani 1 1 d . . .
H38A H 0.4772 0.6126 0.9185 0.022 Uiso 1 1 calc R . .
H38B H 0.3820 0.7288 0.9499 0.022 Uiso 1 1 calc R . .
C51 C 0.3340(2) 0.9427(2) 0.73046(17) 0.0214(5) Uani 1 1 d . . .
H51 H 0.3163 0.9057 0.6872 0.026 Uiso 1 1 calc R . .
C30 C 0.1522(2) 0.73298(19) 0.91070(16) 0.0171(4) Uani 1 1 d . . .
C5 C 0.2998(2) 0.5519(2) 0.56661(17) 0.0199(5) Uani 1 1 d . . .
C65 C 0.7080(2) 0.6000(2) 0.74803(17) 0.0217(5) Uani 1 1 d . . .
H65 H 0.6681 0.5421 0.7638 0.026 Uiso 1 1 calc R . .
C31 C 0.0887(2) 0.7817(2) 0.84301(16) 0.0196(5) Uani 1 1 d . . .
H31 H 0.1184 0.7580 0.7801 0.024 Uiso 1 1 calc R . .
C35 C 0.1071(2) 0.7687(2) 1.00516(16) 0.0201(5) Uani 1 1 d . . .
H35 H 0.1497 0.7371 1.0502 0.024 Uiso 1 1 calc R . .
C11 C 0.0355(3) 0.3027(2) 0.6064(2) 0.0300(6) Uani 1 1 d . . .
H11 H -0.0046 0.2651 0.5803 0.036 Uiso 1 1 calc R . .
C40 C 0.2752(2) 0.49974(19) 0.94366(15) 0.0163(4) Uani 1 1 d . . .
C4 C 0.5788(2) 0.7915(2) 0.51386(18) 0.0261(5) Uani 1 1 d . . .
H4A H 0.5258 0.8598 0.5415 0.039 Uiso 1 1 calc R . .
H4B H 0.6371 0.8082 0.4541 0.039 Uiso 1 1 calc R . .
H4C H 0.6225 0.7503 0.5583 0.039 Uiso 1 1 calc R . .
C10 C 0.0253(2) 0.2875(2) 0.7060(2) 0.0275(5) Uani 1 1 d . . .
H10 H -0.0201 0.2392 0.7453 0.033 Uiso 1 1 calc R . .
C50 C 0.4100(2) 0.88366(19) 0.78661(16) 0.0171(4) Uani 1 1 d . . .
C7 C 0.2135(2) 0.4770(2) 0.72539(17) 0.0202(5) Uani 1 1 d . . .
H7 H 0.2029 0.4704 0.7918 0.024 Uiso 1 1 calc R . .
C60 C 0.6392(2) 0.7106(2) 0.74853(15) 0.0168(4) Uani 1 1 d . . .
C34 C -0.0015(2) 0.8514(2) 1.03156(17) 0.0231(5) Uani 1 1 d . . .
H34 H -0.0324 0.8744 1.0948 0.028 Uiso 1 1 calc R . .
C45 C 0.3771(2) 0.4089(2) 0.93147(16) 0.0194(5) Uani 1 1 d . . .
H45 H 0.4537 0.4163 0.8905 0.023 Uiso 1 1 calc R . .
C44 C 0.3648(2) 0.3075(2) 0.98015(18) 0.0235(5) Uani 1 1 d . . .
H44 H 0.4335 0.2473 0.9728 0.028 Uiso 1 1 calc R . .
C33 C -0.0642(2) 0.9001(2) 0.96415(18) 0.0233(5) Uani 1 1 d . . .
H33 H -0.1366 0.9560 0.9822 0.028 Uiso 1 1 calc R . .
C52 C 0.2850(2) 1.0565(2) 0.73899(19) 0.0276(6) Uani 1 1 d . . .
H52 H 0.2339 1.0957 0.7018 0.033 Uiso 1 1 calc R . .
C43 C 0.2508(2) 0.2952(2) 1.03967(17) 0.0238(5) Uani 1 1 d . . .
H43 H 0.2428 0.2268 1.0718 0.029 Uiso 1 1 calc R . .
C12 C 0.1038(3) 0.3719(2) 0.54768(19) 0.0284(6) Uani 1 1 d . . .
H12 H 0.1095 0.3812 0.4820 0.034 Uiso 1 1 calc R . .
C41 C 0.1601(2) 0.4872(2) 1.00403(16) 0.0204(5) Uani 1 1 d . . .
H41 H 0.0913 0.5475 1.0124 0.024 Uiso 1 1 calc R . .
C9 C 0.0822(2) 0.3439(2) 0.74470(18) 0.0224(5) Uani 1 1 d . . .
H9 H 0.0735 0.3347 0.8108 0.027 Uiso 1 1 calc R . .
C64 C 0.8360(2) 0.5767(2) 0.72404(18) 0.0269(5) Uani 1 1 d . . .
H64 H 0.8817 0.5030 0.7245 0.032 Uiso 1 1 calc R . .
C2 C 0.4932(2) 0.7169(2) 0.40440(16) 0.0247(5) Uani 1 1 d . . .
H2 H 0.5318 0.7510 0.3465 0.030 Uiso 1 1 calc R . .
C42 C 0.1487(2) 0.3848(2) 1.05143(17) 0.0253(5) Uani 1 1 d . . .
H42 H 0.0720 0.3763 1.0913 0.030 Uiso 1 1 calc R . .
C3 C 0.4164(2) 0.6506(2) 0.41543(17) 0.0241(5) Uani 1 1 d . . .
H3 H 0.3915 0.6301 0.3670 0.029 Uiso 1 1 calc R . .
C14 C 0.2416(2) 0.4992(2) 0.52564(17) 0.0236(5) Uani 1 1 d . . .
H14 H 0.2511 0.5084 0.4594 0.028 Uiso 1 1 calc R . .
C63 C 0.8961(2) 0.6623(2) 0.69942(17) 0.0263(5) Uani 1 1 d . . .
H63 H 0.9820 0.6461 0.6833 0.032 Uiso 1 1 calc R . .
C8 C 0.1545(2) 0.4164(2) 0.68613(17) 0.0192(5) Uani 1 1 d . . .
C13 C 0.1661(2) 0.4299(2) 0.58586(17) 0.0214(5) Uani 1 1 d . . .
C61 C 0.7001(2) 0.7963(2) 0.72336(16) 0.0203(5) Uani 1 1 d . . .
H61 H 0.6550 0.8702 0.7229 0.024 Uiso 1 1 calc R . .
C62 C 0.8288(2) 0.7714(2) 0.69882(17) 0.0249(5) Uani 1 1 d . . .
H62 H 0.8695 0.8288 0.6819 0.030 Uiso 1 1 calc R . .
C53 C 0.3118(2) 1.1119(2) 0.8029(2) 0.0295(6) Uani 1 1 d . . .
H53 H 0.2799 1.1885 0.8075 0.035 Uiso 1 1 calc R . .
C55 C 0.4346(2) 0.9405(2) 0.85221(17) 0.0224(5) Uani 1 1 d . . .
H55 H 0.4841 0.9016 0.8908 0.027 Uiso 1 1 calc R . .
C32 C -0.0192(2) 0.8657(2) 0.86988(18) 0.0224(5) Uani 1 1 d . . .
H32 H -0.0612 0.8988 0.8247 0.027 Uiso 1 1 calc R . .
C100 C 0.1898(3) 0.9264(3) 0.46815(19) 0.0439(8) Uani 1 1 d D . .
H10A H 0.2564 0.8777 0.4229 0.053 Uiso 1 1 calc R A 1
H10B H 0.1308 0.9673 0.4340 0.053 Uiso 1 1 calc R A 1
C54 C 0.3858(2) 1.0541(2) 0.85981(19) 0.0282(6) Uani 1 1 d . . .
H54 H 0.4027 1.0916 0.9032 0.034 Uiso 1 1 calc R . .
Cl2A Cl 0.2485(9) 1.0183(5) 0.5029(4) 0.156(3) Uani 0.517(7) 1 d PD B 1
Cl1A Cl 0.1179(2) 0.84598(19) 0.5613(2) 0.0515(8) Uani 0.517(7) 1 d PD B 1
Cl2B Cl 0.30202(19) 0.9920(2) 0.4753(2) 0.0387(7) Uani 0.483(7) 1 d PD B 2
Cl1B Cl 0.1074(5) 0.8970(9) 0.5884(4) 0.171(3) Uani 0.483(7) 1 d PD B 2


_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 2.030(2) . ?
Pt1 C6 2.047(2) . ?
Pt1 P2 2.2831(6) . ?
Pt1 P1 2.3209(6) . ?
P1 C50 1.797(2) . ?
P1 C60 1.816(2) . ?
P1 C38 1.852(2) . ?
P1 P2 2.6973(8) . ?
P2 C30 1.802(2) . ?
P2 C40 1.810(2) . ?
P2 C38 1.836(2) . ?
P3 F3 1.5951(18) . ?
P3 F6 1.5954(16) . ?
P3 F1 1.6005(17) . ?
P3 F2 1.6020(17) . ?
P3 F4 1.6043(16) . ?
P3 F5 1.6095(18) . ?
C1 N1 1.342(3) . ?
C1 N2 1.367(3) . ?
N2 C3 1.376(3) . ?
N2 C5 1.421(3) . ?
N1 C2 1.391(3) . ?
N1 C4 1.451(3) . ?
C6 C7 1.378(3) . ?
C6 C5 1.424(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C51 C52 1.385(4) . ?
C51 C50 1.394(3) . ?
C51 H51 0.9300 . ?
C30 C35 1.396(3) . ?
C30 C31 1.397(3) . ?
C5 C14 1.364(3) . ?
C65 C64 1.386(3) . ?
C65 C60 1.396(3) . ?
C65 H65 0.9300 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9300 . ?
C35 C34 1.386(3) . ?
C35 H35 0.9300 . ?
C11 C12 1.365(4) . ?
C11 C10 1.407(4) . ?
C11 H11 0.9300 . ?
C40 C45 1.389(3) . ?
C40 C41 1.397(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C10 C9 1.362(3) . ?
C10 H10 0.9300 . ?
C50 C55 1.401(3) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9300 . ?
C60 C61 1.389(3) . ?
C34 C33 1.387(3) . ?
C34 H34 0.9300 . ?
C45 C44 1.384(3) . ?
C45 H45 0.9300 . ?
C44 C43 1.382(4) . ?
C44 H44 0.9300 . ?
C33 C32 1.388(3) . ?
C33 H33 0.9300 . ?
C52 C53 1.384(4) . ?
C52 H52 0.9300 . ?
C43 C42 1.381(4) . ?
C43 H43 0.9300 . ?
C12 C13 1.420(3) . ?
C12 H12 0.9300 . ?
C41 C42 1.387(3) . ?
C41 H41 0.9300 . ?
C9 C8 1.421(3) . ?
C9 H9 0.9300 . ?
C64 C63 1.383(4) . ?
C64 H64 0.9300 . ?
C2 C3 1.341(4) . ?
C2 H2 0.9300 . ?
C42 H42 0.9300 . ?
C3 H3 0.9300 . ?
C14 C13 1.422(4) . ?
C14 H14 0.9300 . ?
C63 C62 1.375(4) . ?
C63 H63 0.9300 . ?
C8 C13 1.413(3) . ?
C61 C62 1.394(3) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C53 C54 1.382(4) . ?
C53 H53 0.9300 . ?
C55 C54 1.381(4) . ?
C55 H55 0.9300 . ?
C32 H32 0.9300 . ?
C100 Cl2A 1.686(3) . ?
C100 Cl1A 1.712(3) . ?
C100 Cl1B 1.757(4) . ?
C100 Cl2B 1.762(3) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C54 H54 0.9300 . ?

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 C6 79.66(9) . . ?
C1 Pt1 P2 172.93(6) . . ?
C6 Pt1 P2 100.08(7) . . ?
C1 Pt1 P1 108.65(6) . . ?
C6 Pt1 P1 171.69(7) . . ?
P2 Pt1 P1 71.72(2) . . ?
C50 P1 C60 106.96(11) . . ?
C50 P1 C38 105.22(11) . . ?
C60 P1 C38 107.38(10) . . ?
C50 P1 Pt1 118.19(8) . . ?
C60 P1 Pt1 122.35(8) . . ?
C38 P1 Pt1 93.89(7) . . ?
C50 P1 P2 109.71(8) . . ?
C60 P1 P2 137.79(8) . . ?
C38 P1 P2 42.77(7) . . ?
Pt1 P1 P2 53.488(17) . . ?
C30 P2 C40 108.12(11) . . ?
C30 P2 C38 107.50(11) . . ?
C40 P2 C38 108.41(10) . . ?
C30 P2 Pt1 111.31(7) . . ?
C40 P2 Pt1 124.23(7) . . ?
C38 P2 Pt1 95.58(7) . . ?
C30 P2 P1 106.85(8) . . ?
C40 P2 P1 140.88(8) . . ?
C38 P2 P1 43.22(7) . . ?
Pt1 P2 P1 54.790(17) . . ?
F3 P3 F6 90.14(10) . . ?
F3 P3 F1 90.69(10) . . ?
F6 P3 F1 179.16(11) . . ?
F3 P3 F2 90.27(10) . . ?
F6 P3 F2 89.92(9) . . ?
F1 P3 F2 90.24(9) . . ?
F3 P3 F4 90.45(9) . . ?
F6 P3 F4 90.19(9) . . ?
F1 P3 F4 89.64(9) . . ?
F2 P3 F4 179.27(11) . . ?
F3 P3 F5 179.95(14) . . ?
F6 P3 F5 89.86(9) . . ?
F1 P3 F5 89.31(10) . . ?
F2 P3 F5 89.78(10) . . ?
F4 P3 F5 89.50(10) . . ?
N1 C1 N2 105.31(18) . . ?
N1 C1 Pt1 139.31(16) . . ?
N2 C1 Pt1 114.88(16) . . ?
C1 N2 C3 110.6(2) . . ?
C1 N2 C5 117.64(19) . . ?
C3 N2 C5 131.7(2) . . ?
C1 N1 C2 109.9(2) . . ?
C1 N1 C4 125.57(19) . . ?
C2 N1 C4 124.5(2) . . ?
C7 C6 C5 116.9(2) . . ?
C7 C6 Pt1 128.48(17) . . ?
C5 C6 Pt1 114.66(17) . . ?
P2 C38 P1 94.01(10) . . ?
P2 C38 H38A 112.9 . . ?
P1 C38 H38A 112.9 . . ?
P2 C38 H38B 112.9 . . ?
P1 C38 H38B 112.9 . . ?
H38A C38 H38B 110.3 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C35 C30 C31 119.8(2) . . ?
C35 C30 P2 121.21(17) . . ?
C31 C30 P2 118.91(17) . . ?
C14 C5 N2 123.5(2) . . ?
C14 C5 C6 123.7(2) . . ?
N2 C5 C6 112.89(19) . . ?
C64 C65 C60 119.8(2) . . ?
C64 C65 H65 120.1 . . ?
C60 C65 H65 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C34 C35 C30 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C45 C40 C41 119.4(2) . . ?
C45 C40 P2 118.11(17) . . ?
C41 C40 P2 122.27(18) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C51 C50 C55 119.2(2) . . ?
C51 C50 P1 120.29(18) . . ?
C55 C50 P1 120.48(18) . . ?
C6 C7 C8 121.9(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C61 C60 C65 119.5(2) . . ?
C61 C60 P1 122.64(18) . . ?
C65 C60 P1 117.81(18) . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C44 C45 C40 120.1(2) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C63 C64 C65 120.4(2) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C3 C2 N1 107.7(2) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C14 C13 118.9(2) . . ?
C5 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C62 C63 C64 120.0(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C13 C8 C9 118.6(2) . . ?
C13 C8 C7 119.2(2) . . ?
C9 C8 C7 122.2(2) . . ?
C8 C13 C12 118.9(2) . . ?
C8 C13 C14 119.3(2) . . ?
C12 C13 C14 121.8(2) . . ?
C60 C61 C62 119.9(2) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.3(2) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C54 C55 C50 120.3(2) . . ?
C54 C55 H55 119.9 . . ?
C50 C55 H55 119.9 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
Cl2A C100 Cl1A 114.4(2) . . ?
Cl2A C100 Cl1B 92.0(3) . . ?
Cl1A C100 Cl1B 25.1(4) . . ?
Cl2A C100 Cl2B 21.7(4) . . ?
Cl1A C100 Cl2B 123.5(2) . . ?
Cl1B C100 Cl2B 106.1(2) . . ?
Cl2A C100 H10A 108.7 . . ?
Cl1A C100 H10A 108.7 . . ?
Cl1B C100 H10A 129.5 . . ?
Cl2B C100 H10A 86.9 . . ?
Cl2A C100 H10B 108.7 . . ?
Cl1A C100 H10B 108.7 . . ?
Cl1B C100 H10B 108.3 . . ?
Cl2B C100 H10B 117.7 . . ?
H10A C100 H10B 107.6 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_3A
_database_code_depnum_ccdc_archive 'CCDC 1885175'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC - Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C44 H35 F6 N2 P3 Pt), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.50 H36 Cl F6 N2 P3 Pt'
_chemical_formula_weight         1036.20

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 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.618(5)
_cell_length_b                   12.761(5)
_cell_length_c                   15.582(5)
_cell_angle_alpha                92.123(5)
_cell_angle_beta                 101.549(5)
_cell_angle_gamma                105.048(5)
_cell_volume                     1988.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17820
_cell_measurement_theta_min      4.1910
_cell_measurement_theta_max      29.9280

_exptl_crystal_description       slab
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1022
_exptl_absorpt_coefficient_mu    3.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38762
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         30.24
_reflns_number_total             10451
_reflns_number_gt                9244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
'Fri Nov 20 08:58:09 2015'
;
_computing_cell_refinement       
;
'Fri Nov 20 08:58:09 2015'
;
_computing_data_reduction        
;
'Fri Nov 20 08:58:09 2015'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+2.0567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10451
_refine_ls_number_parameters     533
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.200191(11) 0.331147(9) 0.320149(7) 0.01867(4) Uani 1 1 d . . .
P2 P 0.24902(8) 0.37084(6) 0.18648(5) 0.02032(16) Uani 1 1 d . . .
P1 P 0.36248(8) 0.24038(6) 0.32619(5) 0.01853(15) Uani 1 1 d . . .
P3 P 0.76722(9) 0.01567(7) 0.27775(6) 0.02702(18) Uani 1 1 d . . .
C6 C 0.0578(3) 0.4177(2) 0.3175(2) 0.0190(6) Uani 1 1 d . . .
C39 C 0.4121(3) 0.3514(2) 0.1838(2) 0.0213(6) Uani 1 1 d . . .
F6 F 0.8885(2) -0.0027(2) 0.34943(14) 0.0421(5) Uani 1 1 d . . .
C1 C 0.1231(3) 0.2772(2) 0.4270(2) 0.0212(6) Uani 1 1 d . . .
N1 N 0.1286(3) 0.2028(2) 0.48580(17) 0.0239(5) Uani 1 1 d . . .
F4 F 0.6475(2) 0.0355(2) 0.20660(15) 0.0485(6) Uani 1 1 d . . .
F3 F 0.7075(2) 0.05632(19) 0.35498(14) 0.0396(5) Uani 1 1 d . . .
F5 F 0.8268(2) -0.0259(2) 0.20110(14) 0.0449(6) Uani 1 1 d . . .
C38 C 0.4660(3) 0.2939(2) 0.2494(2) 0.0219(6) Uani 1 1 d . . .
F1 F 0.6815(3) -0.10576(18) 0.28297(17) 0.0491(6) Uani 1 1 d . . .
C60 C 0.3005(3) 0.0953(2) 0.29251(19) 0.0202(6) Uani 1 1 d . . .
N2 N 0.0193(3) 0.3164(2) 0.43871(17) 0.0227(5) Uani 1 1 d . . .
C80 C 0.1290(3) 0.2736(2) 0.10178(19) 0.0225(6) Uani 1 1 d . . .
C7 C 0.0271(3) 0.4946(3) 0.2637(2) 0.0250(7) Uani 1 1 d . . .
H7 H 0.0735 0.5128 0.2193 0.030 Uiso 1 1 calc R . .
C100 C 0.2644(3) 0.5035(3) 0.1449(2) 0.0227(6) Uani 1 1 d . . .
F2 F 0.8532(3) 0.13720(19) 0.27396(18) 0.0556(7) Uani 1 1 d . . .
C5 C -0.0163(3) 0.3946(2) 0.3838(2) 0.0223(6) Uani 1 1 d . . .
C64 C 0.3357(3) -0.0759(3) 0.2495(2) 0.0300(7) Uani 1 1 d . . .
H64 H 0.3929 -0.1158 0.2371 0.036 Uiso 1 1 calc R . .
C61 C 0.1650(3) 0.0436(3) 0.2854(2) 0.0220(6) Uani 1 1 d . . .
H61 H 0.1071 0.0836 0.2961 0.026 Uiso 1 1 calc R . .
C43 C 0.5923(3) 0.2781(3) 0.2525(2) 0.0244(6) Uani 1 1 d . . .
H43 H 0.6288 0.2406 0.2965 0.029 Uiso 1 1 calc R . .
C62 C 0.1173(3) -0.0685(3) 0.2621(2) 0.0244(6) Uani 1 1 d . . .
H62 H 0.0276 -0.1034 0.2584 0.029 Uiso 1 1 calc R . .
C65 C 0.3839(3) 0.0348(3) 0.2727(2) 0.0263(7) Uani 1 1 d . . .
H65 H 0.4734 0.0692 0.2752 0.032 Uiso 1 1 calc R . .
C72 C 0.6276(3) 0.1963(3) 0.5456(2) 0.0298(7) Uani 1 1 d . . .
H72 H 0.6618 0.1409 0.5691 0.036 Uiso 1 1 calc R . .
C40 C 0.4851(3) 0.3927(3) 0.1213(2) 0.0262(7) Uani 1 1 d . . .
H40 H 0.4497 0.4311 0.0775 0.031 Uiso 1 1 calc R . .
C9 C -0.1039(3) 0.6259(3) 0.2161(3) 0.0310(8) Uani 1 1 d . . .
H9 H -0.0588 0.6434 0.1709 0.037 Uiso 1 1 calc R . .
C71 C 0.5371(3) 0.1759(3) 0.4654(2) 0.0276(7) Uani 1 1 d . . .
H71 H 0.5110 0.1069 0.4351 0.033 Uiso 1 1 calc R . .
C81 C 0.1582(4) 0.2469(3) 0.0213(2) 0.0374(9) Uani 1 1 d . . .
H81 H 0.2398 0.2822 0.0087 0.045 Uiso 1 1 calc R . .
C42 C 0.6626(3) 0.3187(3) 0.1897(2) 0.0283(7) Uani 1 1 d . . .
H42 H 0.7458 0.3070 0.1910 0.034 Uiso 1 1 calc R . .
C4 C 0.2244(4) 0.1385(3) 0.5034(2) 0.0334(8) Uani 1 1 d . . .
H4A H 0.2501 0.1220 0.4499 0.050 Uiso 1 1 calc R . .
H4B H 0.1843 0.0718 0.5259 0.050 Uiso 1 1 calc R . .
H4C H 0.3019 0.1791 0.5460 0.050 Uiso 1 1 calc R . .
C11 C -0.2697(4) 0.6497(3) 0.2948(3) 0.0359(9) Uani 1 1 d . . .
H11 H -0.3341 0.6846 0.3021 0.043 Uiso 1 1 calc R . .
C2 C 0.0302(3) 0.1957(3) 0.5332(2) 0.0283(7) Uani 1 1 d . . .
H2 H 0.0147 0.1503 0.5775 0.034 Uiso 1 1 calc R . .
C85 C 0.0063(3) 0.2192(3) 0.1187(2) 0.0286(7) Uani 1 1 d . . .
H85 H -0.0147 0.2355 0.1719 0.034 Uiso 1 1 calc R . .
C3 C -0.0388(3) 0.2662(3) 0.5037(2) 0.0281(7) Uani 1 1 d . . .
H3 H -0.1113 0.2789 0.5231 0.034 Uiso 1 1 calc R . .
C12 C -0.2436(3) 0.5737(3) 0.3498(3) 0.0315(8) Uani 1 1 d . . .
H12 H -0.2911 0.5564 0.3938 0.038 Uiso 1 1 calc R . .
C75 C 0.5269(3) 0.3613(3) 0.4753(2) 0.0287(7) Uani 1 1 d . . .
H75 H 0.4930 0.4170 0.4522 0.034 Uiso 1 1 calc R . .
C84 C -0.0850(4) 0.1409(3) 0.0570(2) 0.0347(8) Uani 1 1 d . . .
H84 H -0.1672 0.1054 0.0688 0.042 Uiso 1 1 calc R . .
C14 C -0.1130(3) 0.4428(3) 0.3967(2) 0.0273(7) Uani 1 1 d . . .
H14 H -0.1573 0.4245 0.4421 0.033 Uiso 1 1 calc R . .
C105 C 0.3728(3) 0.5893(3) 0.1864(2) 0.0279(7) Uani 1 1 d . . .
H105 H 0.4324 0.5779 0.2353 0.033 Uiso 1 1 calc R . .
C13 C -0.1443(3) 0.5206(3) 0.3404(2) 0.0262(7) Uani 1 1 d . . .
C102 C 0.1936(4) 0.6264(3) 0.0446(2) 0.0343(8) Uani 1 1 d . . .
H102 H 0.1315 0.6395 -0.0021 0.041 Uiso 1 1 calc R . .
C83 C -0.0548(4) 0.1154(3) -0.0217(2) 0.0352(8) Uani 1 1 d . . .
H83 H -0.1163 0.0626 -0.0630 0.042 Uiso 1 1 calc R . .
C74 C 0.6192(4) 0.3816(3) 0.5550(2) 0.0337(8) Uani 1 1 d . . .
H74 H 0.6486 0.4512 0.5843 0.040 Uiso 1 1 calc R . .
C10 C -0.1999(4) 0.6761(3) 0.2269(3) 0.0364(9) Uani 1 1 d . . .
H10 H -0.2192 0.7276 0.1894 0.044 Uiso 1 1 calc R . .
C8 C -0.0724(3) 0.5475(2) 0.2729(2) 0.0261(7) Uani 1 1 d . . .
C101 C 0.1759(4) 0.5224(3) 0.0726(2) 0.0305(7) Uani 1 1 d . . .
H101 H 0.1047 0.4654 0.0428 0.037 Uiso 1 1 calc R . .
C41 C 0.6098(3) 0.3767(3) 0.1247(2) 0.0300(7) Uani 1 1 d . . .
H41 H 0.6585 0.4048 0.0833 0.036 Uiso 1 1 calc R . .
C82 C 0.0664(4) 0.1684(3) -0.0391(2) 0.0418(9) Uani 1 1 d . . .
H82 H 0.0867 0.1510 -0.0923 0.050 Uiso 1 1 calc R . .
C73 C 0.6674(4) 0.2991(3) 0.5909(2) 0.0322(8) Uani 1 1 d . . .
H73 H 0.7265 0.3122 0.6454 0.039 Uiso 1 1 calc R . .
C70 C 0.4848(3) 0.2582(2) 0.4298(2) 0.0210(6) Uani 1 1 d . . .
C103 C 0.3018(4) 0.7099(3) 0.0853(2) 0.0337(8) Uani 1 1 d . . .
H103 H 0.3141 0.7789 0.0655 0.040 Uiso 1 1 calc R . .
C104 C 0.3927(4) 0.6913(3) 0.1559(2) 0.0337(8) Uani 1 1 d . . .
H104 H 0.4672 0.7474 0.1828 0.040 Uiso 1 1 calc R . .
C63 C 0.2021(3) -0.1277(3) 0.2446(2) 0.0266(7) Uani 1 1 d . . .
H63 H 0.1697 -0.2025 0.2294 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.6024(4) 0.9445(5) -0.0433(3) 0.138(2) Uani 0.50 1 d PD . .
Cl2 Cl 0.4566(5) 1.0783(5) 0.0073(4) 0.196(5) Uani 0.50 1 d PD . .
C200 C 0.4713(9) 0.9448(6) 0.0094(8) 0.093(6) Uani 0.50 1 d PD . .
H20A H 0.3891 0.8931 -0.0218 0.112 Uiso 0.50 1 calc PR . .
H20B H 0.4922 0.9263 0.0694 0.112 Uiso 0.50 1 calc PR . .


_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 2.062(3) . ?
Pt1 C6 2.086(3) . ?
Pt1 P2 2.2886(10) . ?
Pt1 P1 2.3020(11) . ?
P2 C80 1.814(3) . ?
P2 C100 1.815(3) . ?
P2 C39 1.820(3) . ?
P1 C60 1.815(3) . ?
P1 C38 1.818(3) . ?
P1 C70 1.823(3) . ?
P3 F4 1.591(2) . ?
P3 F2 1.592(3) . ?
P3 F5 1.593(2) . ?
P3 F1 1.595(2) . ?
P3 F3 1.596(2) . ?
P3 F6 1.600(2) . ?
C6 C7 1.375(4) . ?
C6 C5 1.415(4) . ?
C39 C38 1.397(4) . ?
C39 C40 1.398(4) . ?
C1 N1 1.348(4) . ?
C1 N2 1.363(4) . ?
N1 C2 1.382(4) . ?
N1 C4 1.457(4) . ?
C38 C43 1.398(4) . ?
C60 C65 1.386(4) . ?
C60 C61 1.398(4) . ?
N2 C3 1.381(4) . ?
N2 C5 1.415(4) . ?
C80 C85 1.389(5) . ?
C80 C81 1.401(5) . ?
C7 C8 1.420(4) . ?
C7 H7 0.9300 . ?
C100 C101 1.386(4) . ?
C100 C105 1.392(5) . ?
C5 C14 1.369(4) . ?
C64 C65 1.378(5) . ?
C64 C63 1.387(5) . ?
C64 H64 0.9300 . ?
C61 C62 1.394(4) . ?
C61 H61 0.9300 . ?
C43 C42 1.382(5) . ?
C43 H43 0.9300 . ?
C62 C63 1.375(5) . ?
C62 H62 0.9300 . ?
C65 H65 0.9300 . ?
C72 C71 1.385(4) . ?
C72 C73 1.387(5) . ?
C72 H72 0.9300 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9300 . ?
C9 C10 1.371(5) . ?
C9 C8 1.421(4) . ?
C9 H9 0.9300 . ?
C71 C70 1.393(4) . ?
C71 H71 0.9300 . ?
C81 C82 1.377(5) . ?
C81 H81 0.9300 . ?
C42 C41 1.391(5) . ?
C42 H42 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 C12 1.363(5) . ?
C11 C10 1.411(6) . ?
C11 H11 0.9300 . ?
C2 C3 1.340(5) . ?
C2 H2 0.9300 . ?
C85 C84 1.384(5) . ?
C85 H85 0.9300 . ?
C3 H3 0.9300 . ?
C12 C13 1.420(5) . ?
C12 H12 0.9300 . ?
C75 C74 1.388(5) . ?
C75 C70 1.390(4) . ?
C75 H75 0.9300 . ?
C84 C83 1.377(5) . ?
C84 H84 0.9300 . ?
C14 C13 1.409(5) . ?
C14 H14 0.9300 . ?
C105 C104 1.381(5) . ?
C105 H105 0.9300 . ?
C13 C8 1.421(5) . ?
C102 C103 1.371(5) . ?
C102 C101 1.391(5) . ?
C102 H102 0.9300 . ?
C83 C82 1.375(6) . ?
C83 H83 0.9300 . ?
C74 C73 1.375(5) . ?
C74 H74 0.9300 . ?
C10 H10 0.9300 . ?
C101 H101 0.9300 . ?
C41 H41 0.9300 . ?
C82 H82 0.9300 . ?
C73 H73 0.9300 . ?
C103 C104 1.382(5) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C63 H63 0.9300 . ?
Cl1 Cl2 0.923(6) 2_675 ?
Cl1 C200 1.753(2) . ?
Cl1 C200 1.890(13) 2_675 ?
Cl2 Cl1 0.923(6) 2_675 ?
Cl2 C200 0.964(11) 2_675 ?
Cl2 C200 1.751(2) . ?
Cl2 Cl2 2.428(13) 2_675 ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?

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 C6 79.30(12) . . ?
C1 Pt1 P2 169.35(9) . . ?
C6 Pt1 P2 97.55(9) . . ?
C1 Pt1 P1 100.66(9) . . ?
C6 Pt1 P1 178.08(8) . . ?
P2 Pt1 P1 82.83(3) . . ?
C80 P2 C100 106.05(14) . . ?
C80 P2 C39 106.46(15) . . ?
C100 P2 C39 101.15(15) . . ?
C80 P2 Pt1 108.66(11) . . ?
C100 P2 Pt1 123.99(11) . . ?
C39 P2 Pt1 109.23(10) . . ?
C60 P1 C38 104.48(14) . . ?
C60 P1 C70 107.50(14) . . ?
C38 P1 C70 102.53(15) . . ?
C60 P1 Pt1 115.04(10) . . ?
C38 P1 Pt1 108.90(11) . . ?
C70 P1 Pt1 116.95(10) . . ?
F4 P3 F2 89.96(15) . . ?
F4 P3 F5 90.13(13) . . ?
F2 P3 F5 90.22(14) . . ?
F4 P3 F1 90.53(15) . . ?
F2 P3 F1 179.22(15) . . ?
F5 P3 F1 90.38(14) . . ?
F4 P3 F3 90.20(12) . . ?
F2 P3 F3 90.19(14) . . ?
F5 P3 F3 179.47(13) . . ?
F1 P3 F3 89.20(13) . . ?
F4 P3 F6 179.27(15) . . ?
F2 P3 F6 89.32(14) . . ?
F5 P3 F6 90.01(12) . . ?
F1 P3 F6 90.19(14) . . ?
F3 P3 F6 89.67(12) . . ?
C7 C6 C5 115.3(3) . . ?
C7 C6 Pt1 130.7(2) . . ?
C5 C6 Pt1 113.9(2) . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 P2 117.1(2) . . ?
C40 C39 P2 123.4(2) . . ?
N1 C1 N2 104.5(3) . . ?
N1 C1 Pt1 140.8(2) . . ?
N2 C1 Pt1 114.0(2) . . ?
C1 N1 C2 110.7(3) . . ?
C1 N1 C4 127.7(3) . . ?
C2 N1 C4 121.6(3) . . ?
C39 C38 C43 120.1(3) . . ?
C39 C38 P1 116.5(2) . . ?
C43 C38 P1 123.4(2) . . ?
C65 C60 C61 119.2(3) . . ?
C65 C60 P1 121.6(2) . . ?
C61 C60 P1 119.2(2) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C5 118.8(3) . . ?
C3 N2 C5 130.2(3) . . ?
C85 C80 C81 118.5(3) . . ?
C85 C80 P2 119.1(2) . . ?
C81 C80 P2 122.3(3) . . ?
C6 C7 C8 123.0(3) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C101 C100 C105 118.8(3) . . ?
C101 C100 P2 123.2(3) . . ?
C105 C100 P2 117.9(2) . . ?
C14 C5 C6 124.8(3) . . ?
C14 C5 N2 121.3(3) . . ?
C6 C5 N2 113.8(3) . . ?
C65 C64 C63 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C42 C43 C38 119.7(3) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C65 C60 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C60 C65 H65 119.6 . . ?
C71 C72 C73 120.1(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C72 C71 C70 120.4(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C82 C81 C80 120.2(4) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C3 C2 N1 107.5(3) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C84 C85 C80 120.5(3) . . ?
C84 C85 H85 119.7 . . ?
C80 C85 H85 119.7 . . ?
C2 C3 N2 106.3(3) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C74 C75 C70 120.4(3) . . ?
C74 C75 H75 119.8 . . ?
C70 C75 H75 119.8 . . ?
C83 C84 C85 120.3(4) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C5 C14 C13 119.1(3) . . ?
C5 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C104 C105 C100 120.7(3) . . ?
C104 C105 H105 119.7 . . ?
C100 C105 H105 119.7 . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 C8 118.6(3) . . ?
C12 C13 C8 119.3(3) . . ?
C103 C102 C101 120.5(3) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C82 C83 C84 119.7(3) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C73 C74 C75 120.3(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C7 C8 C9 122.2(3) . . ?
C7 C8 C13 119.2(3) . . ?
C9 C8 C13 118.6(3) . . ?
C100 C101 C102 120.1(3) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C83 C82 C81 120.7(4) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C70 C71 118.9(3) . . ?
C75 C70 P1 116.8(2) . . ?
C71 C70 P1 124.4(2) . . ?
C102 C103 C104 119.9(3) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C105 C104 C103 120.0(3) . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C62 C63 C64 120.0(3) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
Cl2 Cl1 C200 22.3(8) 2_675 . ?
Cl2 Cl1 C200 67.1(7) 2_675 2_675 ?
C200 Cl1 C200 46.7(3) . 2_675 ?
Cl1 Cl2 C200 136.5(14) 2_675 2_675 ?
Cl1 Cl2 C200 83.9(8) 2_675 . ?
C200 Cl2 C200 55.8(7) 2_675 . ?
Cl1 Cl2 Cl2 102.2(9) 2_675 2_675 ?
C200 Cl2 Cl2 36.6(6) 2_675 2_675 ?
C200 Cl2 Cl2 19.17(18) . 2_675 ?
Cl2 C200 Cl1 104.66(16) . . ?
Cl2 C200 H20A 110.8 . . ?
Cl1 C200 H20A 110.8 . . ?
Cl2 C200 H20B 110.8 . . ?
Cl1 C200 H20B 110.8 . . ?
H20A C200 H20B 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.884
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_3B
_database_code_depnum_ccdc_archive 'CCDC 1885178'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC - Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H37 N2 O2 P2 Pt, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H41 Cl4 F6 N2 O2 P3 Pt'
_chemical_formula_weight         1185.60

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.90247(13)
_cell_length_b                   25.5722(4)
_cell_length_c                   16.9913(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9749(11)
_cell_angle_gamma                90
_cell_volume                     4719.32(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19629
_cell_measurement_theta_min      3.2010
_cell_measurement_theta_max      30.0070

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    3.365
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            47053
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.186
_diffrn_reflns_theta_max         30.134
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335432000
_diffrn_orient_matrix_UB_12      -0.0228498000
_diffrn_orient_matrix_UB_13      0.0118181000
_diffrn_orient_matrix_UB_21      0.0458061000
_diffrn_orient_matrix_UB_22      0.0067292000
_diffrn_orient_matrix_UB_23      -0.0254441000
_diffrn_orient_matrix_UB_31      0.0322833000
_diffrn_orient_matrix_UB_32      0.0142088000
_diffrn_orient_matrix_UB_33      0.0311186000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  51.00   1.00   10.00    --  -18.31  77.00-120.00   98
  2  ω    -47.00  51.00   1.00   10.00    --  -18.31  77.00 120.00   98
  3  ω     -8.00  90.00   1.00   10.00    --   20.34  77.00 -30.00   98
  4  ω     -8.00  90.00   1.00   10.00    --   20.34  77.00  30.00   98
  5  ω    -91.00 -42.00   1.00   10.00    --  -18.31 -19.00 120.00   49
;
_reflns_number_total             12540
_reflns_number_gt                10746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+16.1004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12540
_refine_ls_number_parameters     597
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.50755(2) 0.09753(2) 0.62235(2) 0.01202(4) Uani 1 1 d . . . . .
P1 P 0.54151(8) 0.18511(3) 0.59932(5) 0.01320(18) Uani 1 1 d . . . . .
P2 P 0.35906(8) 0.12681(3) 0.69774(5) 0.01269(17) Uani 1 1 d . . . . .
N1 N 0.7006(3) 0.06995(12) 0.49481(18) 0.0162(6) Uani 1 1 d . . . . .
N2 N 0.6286(3) 0.00744(12) 0.56015(19) 0.0170(6) Uani 1 1 d . . . . .
O1 O 0.2924(3) -0.04089(12) 0.83406(18) 0.0302(7) Uani 1 1 d . . . . .
O2 O 0.3873(3) -0.11836(12) 0.8325(2) 0.0347(7) Uani 1 1 d . . . . .
C1 C 0.6248(3) 0.06049(13) 0.5516(2) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.7511(3) 0.02404(14) 0.4684(2) 0.0182(7) Uani 1 1 d . . . . .
H2 H 0.8067 0.0210 0.4287 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7065(3) -0.01508(15) 0.5097(2) 0.0188(8) Uani 1 1 d . . . . .
H3 H 0.7248 -0.0512 0.5053 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7286(4) 0.12101(15) 0.4631(2) 0.0206(8) Uani 1 1 d . . . . .
H4A H 0.7563 0.1446 0.5066 0.031 Uiso 1 1 calc R U . . .
H4B H 0.6546 0.1354 0.4342 0.031 Uiso 1 1 calc R U . . .
H4C H 0.7939 0.1174 0.4273 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5593(3) -0.01540(14) 0.6182(2) 0.0166(7) Uani 1 1 d . . . . .
C6 C 0.4914(3) 0.02059(13) 0.6582(2) 0.0156(7) Uani 1 1 d . . . . .
C7 C 0.4289(3) -0.00004(14) 0.7194(2) 0.0178(7) Uani 1 1 d . . . . .
H7 H 0.3820 0.0228 0.7491 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4330(4) -0.05337(15) 0.7386(2) 0.0195(8) Uani 1 1 d . . . . .
C9 C 0.5008(4) -0.08743(14) 0.6955(3) 0.0218(8) Uani 1 1 d . . . . .
H9 H 0.5035 -0.1236 0.7081 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5647(4) -0.06864(14) 0.6341(2) 0.0201(8) Uani 1 1 d . . . . .
H10 H 0.6106 -0.0916 0.6039 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3704(4) -0.07506(16) 0.8057(2) 0.0243(8) Uani 1 1 d . . . . .
C12 C 0.2266(5) -0.0592(2) 0.8996(3) 0.0460(14) Uani 1 1 d . . . . .
H12A H 0.2846 -0.0645 0.9470 0.055 Uiso 1 1 calc R U . . .
H12B H 0.1854 -0.0929 0.8859 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1334(5) -0.0186(2) 0.9154(3) 0.0496(15) Uani 1 1 d . . . . .
H13A H 0.0903 -0.0292 0.9612 0.074 Uiso 1 1 calc R U . . .
H13B H 0.0738 -0.0151 0.8691 0.074 Uiso 1 1 calc R U . . .
H13C H 0.1747 0.0149 0.9264 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6828(3) 0.20604(14) 0.6554(2) 0.0155(7) Uani 1 1 d . . . . .
C15 C 0.7673(3) 0.16802(14) 0.6823(2) 0.0193(8) Uani 1 1 d . . . . .
H15 H 0.7517 0.1324 0.6692 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8746(4) 0.18155(16) 0.7281(3) 0.0264(9) Uani 1 1 d . . . . .
H16 H 0.9318 0.1554 0.7467 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8970(4) 0.23343(17) 0.7462(3) 0.0255(9) Uani 1 1 d . . . . .
H17 H 0.9700 0.2429 0.7776 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8147(4) 0.27163(16) 0.7194(3) 0.0254(9) Uani 1 1 d . . . . .
H18 H 0.8318 0.3073 0.7318 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7069(4) 0.25839(14) 0.6742(2) 0.0200(8) Uani 1 1 d . . . . .
H19 H 0.6499 0.2848 0.6561 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5403(3) 0.21262(14) 0.5006(2) 0.0165(7) Uani 1 1 d . . . . .
C21 C 0.6351(4) 0.24260(15) 0.4753(2) 0.0217(8) Uani 1 1 d . . . . .
H21 H 0.7044 0.2510 0.5108 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6285(5) 0.26033(17) 0.3975(3) 0.0311(10) Uani 1 1 d . . . . .
H22 H 0.6935 0.2807 0.3797 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5270(5) 0.24825(17) 0.3464(3) 0.0329(11) Uani 1 1 d . . . . .
H23 H 0.5234 0.2600 0.2932 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4308(4) 0.21935(17) 0.3715(3) 0.0304(10) Uani 1 1 d . . . . .
H24 H 0.3606 0.2120 0.3362 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4376(4) 0.20106(15) 0.4489(2) 0.0219(8) Uani 1 1 d . . . . .
H25 H 0.3723 0.1807 0.4664 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3958(3) 0.12347(14) 0.8039(2) 0.0162(7) Uani 1 1 d . . . . .
C27 C 0.3115(4) 0.13649(16) 0.8574(2) 0.0243(8) Uani 1 1 d . . . . .
H27 H 0.2300 0.1463 0.8390 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3463(5) 0.13511(17) 0.9379(3) 0.0305(10) Uani 1 1 d . . . . .
H28 H 0.2884 0.1438 0.9745 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4654(4) 0.12114(16) 0.9650(2) 0.0284(9) Uani 1 1 d . . . . .
H29 H 0.4891 0.1203 1.0201 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5490(4) 0.10845(16) 0.9122(3) 0.0268(9) Uani 1 1 d . . . . .
H30 H 0.6305 0.0989 0.9311 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5155(4) 0.10946(14) 0.8315(2) 0.0206(8) Uani 1 1 d . . . . .
H31 H 0.5739 0.1006 0.7952 0.025 Uiso 1 1 calc R U . . .
C32 C 0.2089(3) 0.09747(13) 0.6749(2) 0.0149(7) Uani 1 1 d . . . . .
C33 C 0.1490(4) 0.10894(14) 0.6011(2) 0.0192(8) Uani 1 1 d . . . . .
H33 H 0.1846 0.1332 0.5673 0.023 Uiso 1 1 calc R U . . .
C34 C 0.0379(4) 0.08518(16) 0.5767(3) 0.0237(8) Uani 1 1 d . . . . .
H34 H -0.0029 0.0932 0.5265 0.028 Uiso 1 1 calc R U . . .
C35 C -0.0137(4) 0.04966(16) 0.6258(3) 0.0259(9) Uani 1 1 d . . . . .
H35 H -0.0899 0.0333 0.6093 0.031 Uiso 1 1 calc R U . . .
C36 C 0.0456(4) 0.03808(16) 0.6983(3) 0.0251(9) Uani 1 1 d . . . . .
H36 H 0.0105 0.0132 0.7313 0.030 Uiso 1 1 calc R U . . .
C37 C 0.1564(4) 0.06220(15) 0.7243(2) 0.0222(8) Uani 1 1 d . . . . .
H37 H 0.1955 0.0546 0.7752 0.027 Uiso 1 1 calc R U . . .
C38 C 0.4163(3) 0.22266(13) 0.6365(2) 0.0142(7) Uani 1 1 d . . . . .
C39 C 0.3304(3) 0.19579(13) 0.6772(2) 0.0151(7) Uani 1 1 d . . . . .
C40 C 0.2267(3) 0.22165(14) 0.7004(2) 0.0179(7) Uani 1 1 d . . . . .
H40 H 0.1669 0.2031 0.7269 0.021 Uiso 1 1 calc R U . . .
C41 C 0.2114(4) 0.27450(15) 0.6846(2) 0.0208(8) Uani 1 1 d . . . . .
H41 H 0.1406 0.2922 0.7000 0.025 Uiso 1 1 calc R U . . .
C42 C 0.2984(4) 0.30163(15) 0.6466(2) 0.0214(8) Uani 1 1 d . . . . .
H42 H 0.2888 0.3382 0.6380 0.026 Uiso 1 1 calc R U . . .
C43 C 0.3997(4) 0.27605(14) 0.6210(2) 0.0188(8) Uani 1 1 d . . . . .
H43 H 0.4575 0.2947 0.5930 0.023 Uiso 1 1 calc R U . . .
P3 P 0.08991(11) 0.38922(5) 0.82946(7) 0.0269(2) Uani 1 1 d . . . . .
F1 F 0.0315(3) 0.33162(12) 0.8229(2) 0.0503(8) Uani 1 1 d . . . . .
F2 F -0.0241(2) 0.40947(12) 0.87315(17) 0.0421(7) Uani 1 1 d . . . . .
F3 F 0.2060(3) 0.36943(11) 0.78588(19) 0.0440(7) Uani 1 1 d . . . . .
F4 F 0.1494(2) 0.44634(9) 0.83567(16) 0.0299(6) Uani 1 1 d . . . . .
F5 F 0.1612(2) 0.37400(10) 0.91287(16) 0.0352(6) Uani 1 1 d . . . . .
F6 F 0.0201(3) 0.40389(13) 0.74616(18) 0.0504(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67179(17) -0.03692(6) 0.90477(9) 0.0612(4) Uani 1 1 d D . . . .
Cl2 Cl 0.81571(12) 0.04593(6) 0.83897(10) 0.0510(3) Uani 1 1 d D . . . .
C44 C 0.7456(5) -0.01558(19) 0.8200(3) 0.0440(13) Uani 1 1 d D . . . .
H44A H 0.8086 -0.0415 0.8075 0.053 Uiso 1 1 calc R U . . .
H44B H 0.6840 -0.0129 0.7738 0.053 Uiso 1 1 calc R U . . .
Cl3 Cl 0.02555(13) -0.27472(6) 0.95854(10) 0.0450(4) Uani 0.85 1 d D . P A 1
Cl4 Cl -0.0190(2) -0.18283(8) 1.05575(14) 0.0760(6) Uani 0.85 1 d D . P A 1
C45 C -0.0754(6) -0.2459(2) 1.0270(4) 0.065(2) Uani 0.85 1 d D U P A 1
H45A H -0.1601 -0.2430 1.0012 0.077 Uiso 0.85 1 calc R U P A 1
H45B H -0.0777 -0.2685 1.0741 0.077 Uiso 0.85 1 calc R U P A 1
Cl5 Cl 0.1340(11) -0.1552(5) 1.0139(8) 0.080(4) Uani 0.15 1 d D . P B 2
Cl6 Cl -0.0900(10) -0.0975(4) 0.9622(9) 0.077(4) Uani 0.15 1 d D . P B 2
C46 C 0.012(3) -0.1473(13) 0.9358(14) 0.073(14) Uani 0.15 1 d D . P B 2
H46A H 0.0472 -0.1378 0.8860 0.087 Uiso 0.15 1 calc R U P B 2
H46B H -0.0336 -0.1807 0.9272 0.087 Uiso 0.15 1 calc R U P B 2


_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 C1 2.060(4) . ?
Pt C6 2.072(3) . ?
Pt P2 2.2765(9) . ?
Pt P1 2.3088(9) . ?
P1 C20 1.819(4) . ?
P1 C14 1.820(3) . ?
P1 C38 1.826(4) . ?
P2 C32 1.812(4) . ?
P2 C26 1.815(4) . ?
P2 C39 1.820(4) . ?
N1 C1 1.346(5) . ?
N1 C2 1.388(5) . ?
N1 C4 1.455(5) . ?
N2 C1 1.364(4) . ?
N2 C3 1.384(5) . ?
N2 C5 1.419(5) . ?
O1 C11 1.338(5) . ?
O1 C12 1.453(6) . ?
O2 C11 1.205(5) . ?
C2 C3 1.337(6) . ?
C5 C10 1.388(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.402(5) . ?
C8 C9 1.392(6) . ?
C8 C11 1.486(6) . ?
C9 C10 1.389(6) . ?
C12 C13 1.493(7) . ?
C14 C15 1.389(5) . ?
C14 C19 1.396(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.379(6) . ?
C17 C18 1.377(6) . ?
C18 C19 1.389(5) . ?
C20 C21 1.385(6) . ?
C20 C25 1.394(5) . ?
C21 C22 1.393(6) . ?
C22 C23 1.381(7) . ?
C23 C24 1.380(7) . ?
C24 C25 1.391(6) . ?
C26 C27 1.390(6) . ?
C26 C31 1.395(5) . ?
C27 C28 1.387(6) . ?
C28 C29 1.386(6) . ?
C29 C30 1.372(7) . ?
C30 C31 1.389(5) . ?
C32 C37 1.389(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.387(5) . ?
C34 C35 1.385(6) . ?
C35 C36 1.373(6) . ?
C36 C37 1.393(5) . ?
C38 C39 1.393(5) . ?
C38 C43 1.399(5) . ?
C39 C40 1.396(5) . ?
C40 C41 1.385(5) . ?
C41 C42 1.381(6) . ?
C42 C43 1.385(6) . ?
P3 F2 1.589(3) . ?
P3 F6 1.593(3) . ?
P3 F4 1.598(3) . ?
P3 F3 1.603(3) . ?
P3 F5 1.604(3) . ?
P3 F1 1.605(3) . ?
Cl1 C44 1.795(5) . ?
Cl2 C44 1.766(5) . ?
Cl3 C45 1.824(6) . ?
Cl4 C45 1.780(5) . ?
Cl5 C46 1.808(6) . ?
Cl6 C46 1.773(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 Pt C6 78.89(15) . . ?
C1 Pt P2 170.84(10) . . ?
C6 Pt P2 93.70(11) . . ?
C1 Pt P1 103.33(10) . . ?
C6 Pt P1 171.91(10) . . ?
P2 Pt P1 84.76(3) . . ?
C20 P1 C14 107.91(17) . . ?
C20 P1 C38 99.77(16) . . ?
C14 P1 C38 106.76(16) . . ?
C20 P1 Pt 122.90(12) . . ?
C14 P1 Pt 109.72(12) . . ?
C38 P1 Pt 108.42(12) . . ?
C32 P2 C26 108.09(18) . . ?
C32 P2 C39 102.91(16) . . ?
C26 P2 C39 104.83(16) . . ?
C32 P2 Pt 114.65(13) . . ?
C26 P2 Pt 115.91(13) . . ?
C39 P2 Pt 109.22(13) . . ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C4 126.1(3) . . ?
C2 N1 C4 122.5(3) . . ?
C1 N2 C3 111.3(3) . . ?
C1 N2 C5 118.0(3) . . ?
C3 N2 C5 130.7(3) . . ?
C11 O1 C12 115.9(3) . . ?
N1 C1 N2 103.9(3) . . ?
N1 C1 Pt 141.9(3) . . ?
N2 C1 Pt 114.2(3) . . ?
C3 C2 N1 106.9(3) . . ?
C2 C3 N2 106.5(3) . . ?
C10 C5 C6 124.6(4) . . ?
C10 C5 N2 121.6(4) . . ?
C6 C5 N2 113.8(3) . . ?
C5 C6 C7 115.3(3) . . ?
C5 C6 Pt 115.0(3) . . ?
C7 C6 Pt 129.6(3) . . ?
C6 C7 C8 122.2(4) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 C11 118.1(3) . . ?
C7 C8 C11 122.3(4) . . ?
C10 C9 C8 120.2(3) . . ?
C5 C10 C9 118.1(4) . . ?
O2 C11 O1 123.1(4) . . ?
O2 C11 C8 124.5(4) . . ?
O1 C11 C8 112.4(3) . . ?
O1 C12 C13 107.7(4) . . ?
C15 C14 C19 119.3(3) . . ?
C15 C14 P1 118.2(3) . . ?
C19 C14 P1 122.4(3) . . ?
C14 C15 C16 120.7(3) . . ?
C17 C16 C15 119.2(4) . . ?
C18 C17 C16 120.7(4) . . ?
C17 C18 C19 120.4(4) . . ?
C18 C19 C14 119.6(3) . . ?
C21 C20 C25 120.2(4) . . ?
C21 C20 P1 123.7(3) . . ?
C25 C20 P1 116.1(3) . . ?
C20 C21 C22 119.7(4) . . ?
C23 C22 C21 119.8(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 119.5(4) . . ?
C24 C25 C20 119.8(4) . . ?
C27 C26 C31 119.6(3) . . ?
C27 C26 P2 122.5(3) . . ?
C31 C26 P2 117.8(3) . . ?
C28 C27 C26 120.0(4) . . ?
C29 C28 C27 120.2(4) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C31 120.6(4) . . ?
C30 C31 C26 119.7(4) . . ?
C37 C32 C33 119.7(3) . . ?
C37 C32 P2 123.5(3) . . ?
C33 C32 P2 116.7(3) . . ?
C34 C33 C32 120.4(4) . . ?
C35 C34 C33 119.8(4) . . ?
C36 C35 C34 119.9(4) . . ?
C35 C36 C37 121.1(4) . . ?
C32 C37 C36 119.2(4) . . ?
C39 C38 C43 119.5(3) . . ?
C39 C38 P1 117.9(3) . . ?
C43 C38 P1 122.5(3) . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 P2 117.5(3) . . ?
C40 C39 P2 122.3(3) . . ?
C41 C40 C39 119.7(4) . . ?
C42 C41 C40 120.3(4) . . ?
C41 C42 C43 120.6(4) . . ?
C42 C43 C38 119.7(4) . . ?
F2 P3 F6 90.32(18) . . ?
F2 P3 F4 90.04(15) . . ?
F6 P3 F4 90.18(16) . . ?
F2 P3 F3 179.23(17) . . ?
F6 P3 F3 89.96(19) . . ?
F4 P3 F3 89.25(15) . . ?
F2 P3 F5 90.30(16) . . ?
F6 P3 F5 179.3(2) . . ?
F4 P3 F5 90.04(14) . . ?
F3 P3 F5 89.42(17) . . ?
F2 P3 F1 90.59(18) . . ?
F6 P3 F1 89.91(17) . . ?
F4 P3 F1 179.37(19) . . ?
F3 P3 F1 90.13(17) . . ?
F5 P3 F1 89.87(16) . . ?
Cl2 C44 Cl1 110.0(3) . . ?
Cl4 C45 Cl3 109.1(3) . . ?
Cl6 C46 Cl5 109.3(5) . . ?

_refine_diff_density_max         4.214
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.143





####################################################################### 
# 
# 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_1B
_database_code_depnum_ccdc_archive 'CCDC 1885176'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC - Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H35 N2 O2 P2 Pt, F6 P, C3 H6 O'
_chemical_formula_sum            'C41 H41 F6 N2 O3 P3 Pt'
_chemical_formula_weight         1011.76

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.85809(11)
_cell_length_b                   13.99284(15)
_cell_length_c                   14.07706(19)
_cell_angle_alpha                93.6331(10)
_cell_angle_beta                 109.6815(11)
_cell_angle_gamma                92.2688(8)
_cell_volume                     2005.58(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    62875
_cell_measurement_theta_min      3.7520
_cell_measurement_theta_max      30.7200

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    3.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            99052
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         30.810
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0602006000
_diffrn_orient_matrix_UB_12      -0.0219818000
_diffrn_orient_matrix_UB_13      0.0089555000
_diffrn_orient_matrix_UB_21      0.0347575000
_diffrn_orient_matrix_UB_22      0.0449823000
_diffrn_orient_matrix_UB_23      0.0193755000
_diffrn_orient_matrix_UB_31      0.0011677000
_diffrn_orient_matrix_UB_32      -0.0091728000
_diffrn_orient_matrix_UB_33      0.0492667000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  50.60   0.80    5.00    --  -18.31  77.00 -30.00  122
  2  ω    -89.00   3.00   0.80    5.00    --  -18.31 -37.00-120.00  115
  3  ω    -41.00  51.00   0.80    5.00    --  -18.31  37.00 -90.00  115
  4  ω     -8.00  89.60   0.80    5.00    --   20.49  77.00   0.00  122
  5  ω    -25.00  60.60   0.80    5.00    --   20.49 -99.00  90.00  107
  6  ω      2.00  88.40   0.80    5.00    --   20.49  57.00 120.00  108
  7  ω     -8.00  89.60   0.80    5.00    --   20.49  77.00-150.00  122
  8  ω    -25.00  60.60   0.80    5.00    --   20.49 -99.00 -30.00  107
  9  ω     -8.00  72.00   0.80    5.00    --   22.00-119.00-179.71  100
 10  ω    -91.00 -39.00   0.80    5.00    --  -18.31-175.00 -67.00   65
 11  ω    -93.00 -34.60   0.80    5.00    --  -18.31-179.00  30.00   73
 12  ω    -25.00  21.40   0.80    5.00    --  -18.31 -99.00-150.00   58
 13  ω    -66.00  12.40   0.80    5.00    --  -18.31 113.00 161.00   98
 14  ω    -25.00  60.60   0.80    5.00    --   20.49 -99.00 -90.00  107
 15  ω    -13.00  68.60   0.80    5.00    --   20.49-113.00  70.00  102
 16  ω      2.00  88.40   0.80    5.00    --   20.49  57.00 150.00  108
 17  ω    -51.00  90.60   0.80    5.00    --   20.49   0.00-150.00  177
 18  ω    -51.00  90.60   0.80    5.00    --   20.49   0.00-120.00  177
 19  ω    -51.00  90.60   0.80    5.00    --   20.49   0.00 -90.00  177
 20  ω    -51.00  90.60   0.80    5.00    --   20.49   0.00 -60.00  177
 21  ω    -51.00  56.20   0.80    5.00    --   20.49   0.00 -30.00  134
 22  ω    -51.00  90.60   0.80    5.00    --   20.49   0.00-180.00  177
;
_reflns_number_total             11124
_reflns_number_gt                10811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    shelxs
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+1.7129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11124
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0388
_refine_ls_wR_factor_gt          0.0385
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.04707(2) 0.84323(2) 0.64061(2) 0.01030(2) Uani 1 1 d . . . . .
P1 P 0.13649(4) 0.85073(3) 0.81520(3) 0.01200(7) Uani 1 1 d . . . . .
P2 P -0.08554(4) 0.74623(3) 0.69533(3) 0.01097(7) Uani 1 1 d . . . . .
N1 N 0.26015(13) 0.99984(9) 0.62635(10) 0.0142(2) Uani 1 1 d . . . . .
N2 N 0.12855(13) 0.92821(9) 0.48789(10) 0.0134(2) Uani 1 1 d . . . . .
O1 O -0.32573(12) 0.60714(9) 0.33447(9) 0.0207(2) Uani 1 1 d . . . . .
O2 O -0.31946(13) 0.63610(10) 0.18096(9) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.15919(14) 0.93331(10) 0.58994(12) 0.0116(3) Uani 1 1 d . . . . .
C2 C 0.29249(16) 1.03550(11) 0.54765(13) 0.0172(3) Uani 1 1 d . . . . .
H2 H 0.3603 1.0831 0.5539 0.021 Uiso 1 1 calc R U . . .
C3 C 0.21019(16) 0.99040(11) 0.46043(13) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.2088 0.9996 0.3938 0.020 Uiso 1 1 calc R U . . .
C4 C 0.32669(16) 1.03004(12) 0.73328(13) 0.0181(3) Uani 1 1 d . . . . .
H4A H 0.2622 1.0507 0.7637 0.027 Uiso 1 1 calc R U . . .
H4B H 0.3909 1.0835 0.7399 0.027 Uiso 1 1 calc R U . . .
H4C H 0.3717 0.9762 0.7680 0.027 Uiso 1 1 calc R U . . .
C5 C 0.02228(15) 0.86336(11) 0.42868(12) 0.0133(3) Uani 1 1 d . . . . .
C6 C -0.03565(14) 0.81271(11) 0.48674(11) 0.0121(3) Uani 1 1 d . . . . .
C7 C -0.13683(15) 0.74524(11) 0.43337(12) 0.0139(3) Uani 1 1 d . . . . .
H7 H -0.1784 0.7080 0.4695 0.017 Uiso 1 1 calc R U . . .
C8 C -0.17883(15) 0.73098(11) 0.32760(12) 0.0146(3) Uani 1 1 d . . . . .
C9 C -0.11982(16) 0.78485(12) 0.27308(12) 0.0169(3) Uani 1 1 d . . . . .
H9 H -0.1493 0.7757 0.2013 0.020 Uiso 1 1 calc R U . . .
C10 C -0.01723(16) 0.85224(12) 0.32433(12) 0.0161(3) Uani 1 1 d . . . . .
H10 H 0.0245 0.8896 0.2884 0.019 Uiso 1 1 calc R U . . .
C11 C -0.28205(16) 0.65499(12) 0.27143(12) 0.0174(3) Uani 1 1 d . . . . .
C12 C -0.4236(2) 0.52916(14) 0.28822(15) 0.0297(4) Uani 1 1 d . . . . .
H12A H -0.3911 0.4828 0.2476 0.036 Uiso 1 1 calc R U . . .
H12B H -0.5052 0.5540 0.2433 0.036 Uiso 1 1 calc R U . . .
C13 C -0.4486(3) 0.48208(18) 0.37272(19) 0.0458(6) Uani 1 1 d . . . . .
H13A H -0.5115 0.4266 0.3451 0.069 Uiso 1 1 calc R U . . .
H13B H -0.4846 0.5280 0.4103 0.069 Uiso 1 1 calc R U . . .
H13C H -0.3662 0.4607 0.4183 0.069 Uiso 1 1 calc R U . . .
C14 C 0.28035(15) 0.78328(11) 0.86100(12) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.35559(16) 0.76506(12) 0.79949(14) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.3283 0.7842 0.7324 0.023 Uiso 1 1 calc R U . . .
C16 C 0.47131(18) 0.71839(13) 0.83742(17) 0.0272(4) Uani 1 1 d . . . . .
H16 H 0.5230 0.7054 0.7960 0.033 Uiso 1 1 calc R U . . .
C17 C 0.51072(18) 0.69112(13) 0.93547(17) 0.0309(4) Uani 1 1 d . . . . .
H17 H 0.5901 0.6601 0.9613 0.037 Uiso 1 1 calc R U . . .
C18 C 0.43570(19) 0.70854(14) 0.99625(16) 0.0289(4) Uani 1 1 d . . . . .
H18 H 0.4633 0.6892 1.0633 0.035 Uiso 1 1 calc R U . . .
C19 C 0.32010(18) 0.75433(13) 0.95915(14) 0.0224(3) Uani 1 1 d . . . . .
H19 H 0.2681 0.7659 1.0006 0.027 Uiso 1 1 calc R U . . .
C20 C 0.16783(15) 0.95874(11) 0.90073(12) 0.0140(3) Uani 1 1 d . . . . .
C21 C 0.29231(17) 0.98759(13) 0.96913(13) 0.0209(3) Uani 1 1 d . . . . .
H21 H 0.3629 0.9473 0.9769 0.025 Uiso 1 1 calc R U . . .
C22 C 0.31280(18) 1.07540(13) 1.02573(14) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.3976 1.0949 1.0722 0.029 Uiso 1 1 calc R U . . .
C23 C 0.21075(18) 1.13485(12) 1.01514(13) 0.0212(3) Uani 1 1 d . . . . .
H23 H 0.2260 1.1952 1.0535 0.025 Uiso 1 1 calc R U . . .
C24 C 0.08609(17) 1.10601(12) 0.94830(13) 0.0187(3) Uani 1 1 d . . . . .
H24 H 0.0155 1.1460 0.9417 0.022 Uiso 1 1 calc R U . . .
C25 C 0.06503(16) 1.01848(11) 0.89116(12) 0.0156(3) Uani 1 1 d . . . . .
H25 H -0.0201 0.9991 0.8451 0.019 Uiso 1 1 calc R U . . .
C26 C -0.08616(15) 0.61740(11) 0.67488(12) 0.0138(3) Uani 1 1 d . . . . .
C27 C -0.17401(17) 0.55697(12) 0.70012(14) 0.0203(3) Uani 1 1 d . . . . .
H27 H -0.2334 0.5835 0.7294 0.024 Uiso 1 1 calc R U . . .
C28 C -0.17447(19) 0.45812(13) 0.68230(16) 0.0259(4) Uani 1 1 d . . . . .
H28 H -0.2351 0.4171 0.6985 0.031 Uiso 1 1 calc R U . . .
C29 C -0.08621(19) 0.41922(12) 0.64083(15) 0.0251(4) Uani 1 1 d . . . . .
H29 H -0.0870 0.3517 0.6280 0.030 Uiso 1 1 calc R U . . .
C30 C 0.00280(19) 0.47904(12) 0.61823(14) 0.0229(3) Uani 1 1 d . . . . .
H30 H 0.0647 0.4522 0.5918 0.028 Uiso 1 1 calc R U . . .
C31 C 0.00235(17) 0.57820(12) 0.63394(13) 0.0179(3) Uani 1 1 d . . . . .
H31 H 0.0623 0.6190 0.6167 0.021 Uiso 1 1 calc R U . . .
C32 C -0.25614(15) 0.77382(11) 0.65939(12) 0.0132(3) Uani 1 1 d . . . . .
C33 C -0.29305(16) 0.85514(11) 0.70331(13) 0.0176(3) Uani 1 1 d . . . . .
H33 H -0.2305 0.8916 0.7592 0.021 Uiso 1 1 calc R U . . .
C34 C -0.42092(18) 0.88297(13) 0.66571(15) 0.0237(4) Uani 1 1 d . . . . .
H34 H -0.4452 0.9384 0.6959 0.028 Uiso 1 1 calc R U . . .
C35 C -0.51293(17) 0.83030(13) 0.58445(15) 0.0241(4) Uani 1 1 d . . . . .
H35 H -0.6001 0.8497 0.5589 0.029 Uiso 1 1 calc R U . . .
C36 C -0.47784(17) 0.74929(13) 0.54038(14) 0.0210(3) Uani 1 1 d . . . . .
H36 H -0.5412 0.7130 0.4848 0.025 Uiso 1 1 calc R U . . .
C37 C -0.35027(15) 0.72093(12) 0.57727(13) 0.0165(3) Uani 1 1 d . . . . .
H37 H -0.3267 0.6654 0.5467 0.020 Uiso 1 1 calc R U . . .
C38 C -0.00222(15) 0.78091(11) 0.83168(12) 0.0152(3) Uani 1 1 d . . . . .
H38A H 0.0259 0.7250 0.8716 0.018 Uiso 1 1 calc R U . . .
H38B H -0.0555 0.8209 0.8613 0.018 Uiso 1 1 calc R U . . .
P3 P -0.31305(4) 1.18350(3) 0.75238(4) 0.01910(8) Uani 1 1 d . . . . .
F1 F -0.40096(15) 1.27343(10) 0.74030(13) 0.0498(4) Uani 1 1 d . . . . .
F2 F -0.42287(11) 1.12528(9) 0.65854(9) 0.0327(3) Uani 1 1 d . . . . .
F3 F -0.20153(13) 1.24013(10) 0.84667(10) 0.0411(3) Uani 1 1 d . . . . .
F4 F -0.24703(12) 1.22521(8) 0.67654(10) 0.0308(3) Uani 1 1 d . . . . .
F5 F -0.37935(11) 1.14045(9) 0.82727(9) 0.0325(3) Uani 1 1 d . . . . .
F6 F -0.22357(11) 1.09290(8) 0.76463(9) 0.0284(2) Uani 1 1 d . . . . .
O3 O -0.1722(2) 0.63060(13) 0.92577(16) 0.0562(5) Uani 1 1 d . . . . .
C39 C -0.1610(2) 0.57423(14) 0.98859(17) 0.0295(4) Uani 1 1 d . . . . .
C40 C -0.0584(3) 0.5879(2) 1.0904(2) 0.0527(7) Uani 1 1 d . . . . .
H40A H 0.0031 0.6418 1.0922 0.079 Uiso 1 1 calc R U . . .
H40B H -0.0109 0.5294 1.1047 0.079 Uiso 1 1 calc R U . . .
H40C H -0.0995 0.6016 1.1416 0.079 Uiso 1 1 calc R U . . .
C41 C -0.2522(3) 0.48751(19) 0.9701(3) 0.0600(8) Uani 1 1 d . . . . .
H41A H -0.3161 0.4852 0.9014 0.090 Uiso 1 1 calc R U . . .
H41B H -0.2981 0.4902 1.0192 0.090 Uiso 1 1 calc R U . . .
H41C H -0.2023 0.4299 0.9774 0.090 Uiso 1 1 calc R U . . .


_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 C1 2.0389(14) . ?
Pt C6 2.0550(15) . ?
Pt P2 2.2877(4) . ?
Pt P1 2.3121(4) . ?
P1 C14 1.8061(16) . ?
P1 C20 1.8173(16) . ?
P1 C38 1.8505(16) . ?
P2 C26 1.8068(15) . ?
P2 C32 1.8129(16) . ?
P2 C38 1.8481(16) . ?
N1 C1 1.3459(19) . ?
N1 C2 1.385(2) . ?
N1 C4 1.459(2) . ?
N2 C1 1.357(2) . ?
N2 C3 1.3801(19) . ?
N2 C5 1.4224(19) . ?
O1 C11 1.339(2) . ?
O1 C12 1.448(2) . ?
O2 C11 1.207(2) . ?
C2 C3 1.350(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.381(2) . ?
C5 C6 1.396(2) . ?
C6 C7 1.391(2) . ?
C7 C8 1.401(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(2) . ?
C8 C11 1.488(2) . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.492(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.394(2) . ?
C14 C15 1.395(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.396(2) . ?
C20 C25 1.396(2) . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.390(2) . ?
C26 C27 1.398(2) . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.397(2) . ?
C32 C37 1.402(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
P3 F1 1.5926(13) . ?
P3 F5 1.5969(12) . ?
P3 F4 1.5986(12) . ?
P3 F2 1.5988(12) . ?
P3 F3 1.6013(13) . ?
P3 F6 1.6104(12) . ?
O3 C39 1.201(3) . ?
C39 C40 1.486(3) . ?
C39 C41 1.487(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 Pt C6 78.92(6) . . ?
C1 Pt P2 177.66(4) . . ?
C6 Pt P2 100.43(4) . . ?
C1 Pt P1 108.02(4) . . ?
C6 Pt P1 170.61(4) . . ?
P2 Pt P1 72.882(14) . . ?
C14 P1 C20 105.85(7) . . ?
C14 P1 C38 107.74(8) . . ?
C20 P1 C38 106.77(7) . . ?
C14 P1 Pt 113.58(5) . . ?
C20 P1 Pt 126.00(5) . . ?
C38 P1 Pt 94.97(5) . . ?
C26 P2 C32 105.97(7) . . ?
C26 P2 C38 108.30(7) . . ?
C32 P2 C38 109.48(7) . . ?
C26 P2 Pt 119.85(5) . . ?
C32 P2 Pt 116.48(5) . . ?
C38 P2 Pt 95.85(5) . . ?
C1 N1 C2 110.23(13) . . ?
C1 N1 C4 125.09(14) . . ?
C2 N1 C4 124.68(13) . . ?
C1 N2 C3 111.13(13) . . ?
C1 N2 C5 117.54(12) . . ?
C3 N2 C5 131.33(14) . . ?
C11 O1 C12 116.18(14) . . ?
N1 C1 N2 105.14(13) . . ?
N1 C1 Pt 139.84(12) . . ?
N2 C1 Pt 115.01(10) . . ?
C3 C2 N1 107.57(14) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 105.93(14) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 124.32(14) . . ?
C10 C5 N2 122.45(14) . . ?
C6 C5 N2 113.23(13) . . ?
C7 C6 C5 115.96(14) . . ?
C7 C6 Pt 128.67(12) . . ?
C5 C6 Pt 115.28(11) . . ?
C6 C7 C8 121.47(14) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 120.32(15) . . ?
C9 C8 C11 118.44(14) . . ?
C7 C8 C11 121.16(15) . . ?
C8 C9 C10 119.63(15) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 118.27(15) . . ?
C5 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
O2 C11 O1 123.71(15) . . ?
O2 C11 C8 124.85(16) . . ?
O1 C11 C8 111.40(14) . . ?
O1 C12 C13 106.54(16) . . ?
O1 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O1 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.16(16) . . ?
C19 C14 P1 120.22(13) . . ?
C15 C14 P1 119.52(13) . . ?
C14 C15 C16 119.43(17) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.90(18) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.70(17) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.89(19) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 119.91(18) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C21 C20 C25 119.25(14) . . ?
C21 C20 P1 122.47(12) . . ?
C25 C20 P1 118.07(12) . . ?
C22 C21 C20 119.83(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.67(16) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.84(16) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.78(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 120.61(15) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C31 C26 C27 119.78(15) . . ?
C31 C26 P2 119.40(12) . . ?
C27 C26 P2 120.82(12) . . ?
C28 C27 C26 119.99(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.03(17) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.88(16) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.51(17) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 119.78(16) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C37 118.82(15) . . ?
C33 C32 P2 120.81(12) . . ?
C37 C32 P2 119.81(12) . . ?
C34 C33 C32 120.34(16) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.31(16) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.97(16) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.19(16) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.37(15) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
P2 C38 P1 95.25(7) . . ?
P2 C38 H38A 112.7 . . ?
P1 C38 H38A 112.7 . . ?
P2 C38 H38B 112.7 . . ?
P1 C38 H38B 112.7 . . ?
H38A C38 H38B 110.2 . . ?
F1 P3 F5 90.67(8) . . ?
F1 P3 F4 89.84(8) . . ?
F5 P3 F4 179.22(7) . . ?
F1 P3 F2 90.68(8) . . ?
F5 P3 F2 89.73(6) . . ?
F4 P3 F2 89.67(7) . . ?
F1 P3 F3 90.36(9) . . ?
F5 P3 F3 90.19(7) . . ?
F4 P3 F3 90.40(7) . . ?
F2 P3 F3 178.95(8) . . ?
F1 P3 F6 179.73(8) . . ?
F5 P3 F6 89.53(7) . . ?
F4 P3 F6 89.96(6) . . ?
F2 P3 F6 89.50(7) . . ?
F3 P3 F6 89.45(7) . . ?
O3 C39 C40 122.4(2) . . ?
O3 C39 C41 121.8(2) . . ?
C40 C39 C41 115.7(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.086


####################################################################### 
# 
# 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_2B
_database_code_depnum_ccdc_archive 'CCDC 1885177'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC - Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H37 N2 O2 P2 Pt, F6 P'
_chemical_formula_sum            'C39 H37 F6 N2 O2 P3 Pt'
_chemical_formula_weight         967.70

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.15395(15)
_cell_length_b                   14.16160(19)
_cell_length_c                   16.3056(2)
_cell_angle_alpha                70.9422(13)
_cell_angle_beta                 75.4245(13)
_cell_angle_gamma                74.2959(12)
_cell_volume                     2098.81(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30799
_cell_measurement_theta_min      3.4990
_cell_measurement_theta_max      30.0360

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    3.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            51715
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.151
_diffrn_reflns_theta_max         30.176
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0560678000
_diffrn_orient_matrix_UB_12      0.0029902000
_diffrn_orient_matrix_UB_13      0.0358419000
_diffrn_orient_matrix_UB_21      -0.0446309000
_diffrn_orient_matrix_UB_22      -0.0063300000
_diffrn_orient_matrix_UB_23      -0.0241372000
_diffrn_orient_matrix_UB_31      0.0174667000
_diffrn_orient_matrix_UB_32      -0.0536983000
_diffrn_orient_matrix_UB_33      0.0179262000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  51.00   1.00   12.50    --  -18.31  77.00 -30.00   98
  2  ω    -47.00  51.00   1.00   12.50    --  -18.31  77.00 -60.00   98
  3  ω    -47.00  51.00   1.00   12.50    --  -18.31  77.00-120.00   98
  4  ω     -8.00  90.00   1.00   12.50    --   20.34  77.00-150.00   98
  5  ω     -8.00  90.00   1.00   12.50    --   20.34  77.00  60.00   98
  6  ω     -8.00  90.00   1.00   12.50    --   20.34  77.00  90.00   98
  7  ω    -93.00 -34.00   1.00   12.50    --  -18.31-179.00 -60.00   59
  8  ω    -25.00  22.00   1.00   12.50    --  -18.31 -99.00 -60.00   47
  9  ω    -48.00  39.00   1.00   12.50    --   20.34 -57.00-180.00   87
 10  ω      2.00  89.00   1.00   12.50    --   20.34  57.00 -30.00   87
 11  ω    -25.00  61.00   1.00   12.50    --   20.34 -99.00-180.00   86
 12  ω    -50.00  43.00   1.00   12.50    --   20.34 -37.00  90.00   93
 13  ω    -25.00   0.00   1.00   12.50    --   20.34 -99.00  90.00   25
;
_reflns_number_total             11318
_reflns_number_gt                10625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.6272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11318
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.92843(2) 0.65878(2) 0.79146(2) 0.01985(3) Uani 1 1 d . . . . .
P1 P 0.85592(6) 0.68231(4) 0.66136(4) 0.02239(11) Uani 1 1 d . . . . .
P2 P 0.76548(6) 0.80375(4) 0.80026(4) 0.02120(11) Uani 1 1 d . . . . .
N1 N 1.1204(2) 0.44499(15) 0.76490(13) 0.0241(4) Uani 1 1 d . . . . .
N2 N 1.1441(2) 0.49758(14) 0.86810(12) 0.0208(4) Uani 1 1 d . . . . .
O1 O 0.91984(18) 0.85686(13) 1.04615(11) 0.0276(4) Uani 1 1 d . . . . .
O2 O 1.0722(2) 0.75967(14) 1.13453(12) 0.0324(4) Uani 1 1 d . . . . .
C1 C 1.0723(2) 0.52320(16) 0.80101(14) 0.0202(4) Uani 1 1 d . . . . .
C2 C 1.2211(2) 0.37256(18) 0.80751(16) 0.0256(5) Uani 1 1 d . . . . .
H2 H 1.2708 0.3110 0.7934 0.031 Uiso 1 1 calc R U . . .
C3 C 1.2357(2) 0.40525(17) 0.87284(15) 0.0243(4) Uani 1 1 d . . . . .
H3 H 1.2969 0.3714 0.9139 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0733(3) 0.4321(2) 0.69249(18) 0.0348(6) Uani 1 1 d . . . . .
H4A H 1.0727 0.3599 0.7034 0.052 Uiso 1 1 calc R U . . .
H4B H 1.1363 0.4548 0.6371 0.052 Uiso 1 1 calc R U . . .
H4C H 0.9791 0.4729 0.6884 0.052 Uiso 1 1 calc R U . . .
C5 C 1.1137(2) 0.56424(16) 0.92198(14) 0.0202(4) Uani 1 1 d . . . . .
C6 C 1.0082(2) 0.65036(16) 0.89949(14) 0.0193(4) Uani 1 1 d . . . . .
C7 C 0.9782(2) 0.71909(17) 0.94935(14) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.9097 0.7798 0.9356 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0465(2) 0.70117(17) 1.01917(14) 0.0213(4) Uani 1 1 d . . . . .
C9 C 1.1463(2) 0.61249(18) 1.04087(15) 0.0234(4) Uani 1 1 d . . . . .
H9 H 1.1899 0.5993 1.0898 0.028 Uiso 1 1 calc R U . . .
C10 C 1.1825(2) 0.54321(17) 0.99135(15) 0.0229(4) Uani 1 1 d . . . . .
H10 H 1.2523 0.4832 1.0046 0.027 Uiso 1 1 calc R U . . .
C11 C 1.0157(2) 0.77356(18) 1.07352(15) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.8856(3) 0.9320(2) 1.09581(17) 0.0319(5) Uani 1 1 d . . . . .
H12A H 0.9670 0.9620 1.0877 0.038 Uiso 1 1 calc R U . . .
H12B H 0.8579 0.8994 1.1595 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7669(3) 1.0134(2) 1.0610(2) 0.0437(7) Uani 1 1 d . . . . .
H13A H 0.7459 1.0684 1.0892 0.065 Uiso 1 1 calc R U . . .
H13B H 0.6847 0.9838 1.0739 0.065 Uiso 1 1 calc R U . . .
H13C H 0.7930 1.0409 0.9970 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9971(3) 0.67587(18) 0.56839(15) 0.0257(5) Uani 1 1 d . . . . .
C15 C 1.0056(3) 0.6326(2) 0.50160(17) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.9313 0.6039 0.5013 0.043 Uiso 1 1 calc R U . . .
C16 C 1.1224(3) 0.6312(2) 0.43512(18) 0.0393(6) Uani 1 1 d . . . . .
H16 H 1.1278 0.6010 0.3899 0.047 Uiso 1 1 calc R U . . .
C17 C 1.2305(3) 0.6733(2) 0.43461(18) 0.0343(6) Uani 1 1 d . . . . .
H17 H 1.3097 0.6726 0.3888 0.041 Uiso 1 1 calc R U . . .
C18 C 1.2234(3) 0.7164(2) 0.50047(19) 0.0366(6) Uani 1 1 d . . . . .
H18 H 1.2975 0.7456 0.5000 0.044 Uiso 1 1 calc R U . . .
C19 C 1.1079(3) 0.7169(2) 0.56752(17) 0.0311(5) Uani 1 1 d . . . . .
H19 H 1.1043 0.7456 0.6134 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7323(2) 0.60940(18) 0.66333(15) 0.0244(4) Uani 1 1 d . . . . .
C21 C 0.6681(3) 0.62929(18) 0.59110(16) 0.0271(5) Uani 1 1 d . . . . .
H21 H 0.6928 0.6794 0.5380 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5683(3) 0.5756(2) 0.59720(18) 0.0329(5) Uani 1 1 d . . . . .
H22 H 0.5258 0.5886 0.5479 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5307(3) 0.5039(2) 0.6742(2) 0.0386(6) Uani 1 1 d . . . . .
H23 H 0.4618 0.4679 0.6781 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5928(3) 0.4839(2) 0.74623(19) 0.0389(6) Uani 1 1 d . . . . .
H24 H 0.5664 0.4343 0.7993 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6940(3) 0.53634(19) 0.74112(17) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.7367 0.5223 0.7906 0.037 Uiso 1 1 calc R U . . .
C26 C 0.8267(2) 0.91984(17) 0.77907(15) 0.0231(4) Uani 1 1 d . . . . .
C27 C 0.7324(3) 1.01232(18) 0.77589(17) 0.0294(5) Uani 1 1 d . . . . .
H27 H 0.6353 1.0144 0.7880 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7810(3) 1.10125(19) 0.75494(18) 0.0335(5) Uani 1 1 d . . . . .
H28 H 0.7169 1.1645 0.7529 0.040 Uiso 1 1 calc R U . . .
C29 C 0.9223(3) 1.0985(2) 0.73702(18) 0.0347(6) Uani 1 1 d . . . . .
H29 H 0.9551 1.1597 0.7228 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0157(3) 1.0069(2) 0.7398(2) 0.0386(6) Uani 1 1 d . . . . .
H30 H 1.1128 1.0052 0.7276 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9686(3) 0.91744(19) 0.76036(18) 0.0302(5) Uani 1 1 d . . . . .
H31 H 1.0332 0.8545 0.7617 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6403(2) 0.79076(18) 0.90315(15) 0.0248(5) Uani 1 1 d . . . . .
C33 C 0.5590(3) 0.7179(2) 0.92432(18) 0.0358(6) Uani 1 1 d . . . . .
H33 H 0.5718 0.6765 0.8862 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4594(3) 0.7059(3) 1.0009(2) 0.0439(7) Uani 1 1 d . . . . .
H34 H 0.4038 0.6566 1.0147 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4408(3) 0.7648(2) 1.05692(19) 0.0406(7) Uani 1 1 d . . . . .
H35 H 0.3706 0.7575 1.1083 0.049 Uiso 1 1 calc R U . . .
C36 C 0.5240(3) 0.8346(2) 1.03857(18) 0.0360(6) Uani 1 1 d . . . . .
H36 H 0.5135 0.8733 1.0785 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6235(3) 0.84823(19) 0.96109(16) 0.0284(5) Uani 1 1 d . . . . .
H37 H 0.6798 0.8969 0.9481 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7577(3) 0.81459(18) 0.63202(16) 0.0283(5) Uani 1 1 d . . . . .
H38A H 0.8222 0.8625 0.6088 0.034 Uiso 1 1 calc R U . . .
H38B H 0.7037 0.8245 0.5860 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6598(3) 0.83455(19) 0.71524(16) 0.0276(5) Uani 1 1 d . . . . .
H39A H 0.5895 0.7913 0.7352 0.033 Uiso 1 1 calc R U . . .
H39B H 0.6109 0.9070 0.7033 0.033 Uiso 1 1 calc R U . . .
P3 P 0.39120(7) 0.16452(5) 0.66001(4) 0.02667(12) Uani 1 1 d . . . . .
F1 F 0.55294(18) 0.13008(17) 0.62705(12) 0.0525(5) Uani 1 1 d . . . . .
F2 F 0.3992(2) 0.28173(14) 0.61388(12) 0.0494(4) Uani 1 1 d . . . . .
F3 F 0.22849(17) 0.19862(13) 0.69375(13) 0.0458(4) Uani 1 1 d . . . . .
F4 F 0.3592(2) 0.15579(14) 0.57179(11) 0.0453(4) Uani 1 1 d . . . . .
F5 F 0.42216(18) 0.17308(13) 0.74883(11) 0.0419(4) Uani 1 1 d . . . . .
F6 F 0.38161(19) 0.04786(12) 0.70716(11) 0.0426(4) Uani 1 1 d . . . . .


_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 C1 2.061(2) . ?
Pt C6 2.074(2) . ?
Pt P2 2.2819(6) . ?
Pt P1 2.3119(6) . ?
P1 C14 1.813(3) . ?
P1 C20 1.817(2) . ?
P1 C38 1.837(2) . ?
P2 C26 1.812(2) . ?
P2 C32 1.821(2) . ?
P2 C39 1.834(2) . ?
N1 C1 1.342(3) . ?
N1 C2 1.380(3) . ?
N1 C4 1.460(3) . ?
N2 C1 1.363(3) . ?
N2 C3 1.376(3) . ?
N2 C5 1.416(3) . ?
O1 C11 1.338(3) . ?
O1 C12 1.459(3) . ?
O2 C11 1.207(3) . ?
C2 C3 1.345(3) . ?
C5 C10 1.386(3) . ?
C5 C6 1.403(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.398(3) . ?
C8 C9 1.390(3) . ?
C8 C11 1.488(3) . ?
C9 C10 1.387(3) . ?
C12 C13 1.506(4) . ?
C14 C15 1.389(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.391(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.388(4) . ?
C20 C25 1.394(3) . ?
C20 C21 1.400(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.375(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.394(4) . ?
C26 C31 1.389(3) . ?
C26 C27 1.391(3) . ?
C27 C28 1.384(4) . ?
C28 C29 1.383(4) . ?
C29 C30 1.379(4) . ?
C30 C31 1.385(4) . ?
C32 C37 1.389(3) . ?
C32 C33 1.396(4) . ?
C33 C34 1.389(4) . ?
C34 C35 1.375(5) . ?
C35 C36 1.384(4) . ?
C36 C37 1.400(4) . ?
C38 C39 1.526(4) . ?
P3 F1 1.5865(18) . ?
P3 F3 1.5968(17) . ?
P3 F6 1.5969(17) . ?
P3 F2 1.5984(18) . ?
P3 F4 1.6010(17) . ?
P3 F5 1.6048(17) . ?

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 Pt C6 79.38(8) . . ?
C1 Pt P2 172.59(6) . . ?
C6 Pt P2 94.33(6) . . ?
C1 Pt P1 102.04(6) . . ?
C6 Pt P1 173.12(6) . . ?
P2 Pt P1 84.67(2) . . ?
C14 P1 C20 109.93(11) . . ?
C14 P1 C38 104.41(11) . . ?
C20 P1 C38 102.65(11) . . ?
C14 P1 Pt 113.79(8) . . ?
C20 P1 Pt 118.23(8) . . ?
C38 P1 Pt 106.15(8) . . ?
C26 P2 C32 107.18(11) . . ?
C26 P2 C39 103.78(11) . . ?
C32 P2 C39 104.32(11) . . ?
C26 P2 Pt 117.64(8) . . ?
C32 P2 Pt 114.36(8) . . ?
C39 P2 Pt 108.24(8) . . ?
C1 N1 C2 111.03(19) . . ?
C1 N1 C4 126.7(2) . . ?
C2 N1 C4 122.2(2) . . ?
C1 N2 C3 111.30(19) . . ?
C1 N2 C5 118.43(18) . . ?
C3 N2 C5 130.24(19) . . ?
C11 O1 C12 115.41(18) . . ?
N1 C1 N2 104.31(18) . . ?
N1 C1 Pt 141.78(16) . . ?
N2 C1 Pt 113.86(15) . . ?
C3 C2 N1 107.3(2) . . ?
C2 C3 N2 106.1(2) . . ?
C10 C5 C6 124.2(2) . . ?
C10 C5 N2 121.6(2) . . ?
C6 C5 N2 114.15(19) . . ?
C7 C6 C5 115.78(19) . . ?
C7 C6 Pt 129.97(16) . . ?
C5 C6 Pt 114.16(15) . . ?
C6 C7 C8 121.7(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 C11 117.36(19) . . ?
C7 C8 C11 122.5(2) . . ?
C10 C9 C8 120.2(2) . . ?
C5 C10 C9 117.9(2) . . ?
O2 C11 O1 123.7(2) . . ?
O2 C11 C8 123.9(2) . . ?
O1 C11 C8 112.39(19) . . ?
O1 C12 C13 107.0(2) . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 P1 126.58(19) . . ?
C19 C14 P1 114.73(18) . . ?
C14 C15 C16 120.3(2) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 120.0(3) . . ?
C17 C18 C19 119.9(2) . . ?
C18 C19 C14 120.8(2) . . ?
C25 C20 C21 119.4(2) . . ?
C25 C20 P1 118.67(18) . . ?
C21 C20 P1 121.83(18) . . ?
C22 C21 C20 119.9(2) . . ?
C23 C22 C21 120.4(2) . . ?
C22 C23 C24 120.2(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 C20 119.9(2) . . ?
C31 C26 C27 119.9(2) . . ?
C31 C26 P2 119.72(18) . . ?
C27 C26 P2 120.24(18) . . ?
C28 C27 C26 119.6(2) . . ?
C29 C28 C27 120.3(2) . . ?
C30 C29 C28 120.0(2) . . ?
C29 C30 C31 120.3(3) . . ?
C30 C31 C26 119.9(2) . . ?
C37 C32 C33 119.1(2) . . ?
C37 C32 P2 123.47(19) . . ?
C33 C32 P2 117.4(2) . . ?
C34 C33 C32 120.2(3) . . ?
C35 C34 C33 120.4(3) . . ?
C34 C35 C36 120.1(3) . . ?
C35 C36 C37 119.9(3) . . ?
C32 C37 C36 120.2(3) . . ?
C39 C38 P1 107.78(16) . . ?
C38 C39 P2 107.59(17) . . ?
F1 P3 F3 179.63(13) . . ?
F1 P3 F6 89.79(11) . . ?
F3 P3 F6 89.92(10) . . ?
F1 P3 F2 90.85(12) . . ?
F3 P3 F2 89.44(10) . . ?
F6 P3 F2 179.22(11) . . ?
F1 P3 F4 90.27(10) . . ?
F3 P3 F4 89.94(11) . . ?
F6 P3 F4 90.09(10) . . ?
F2 P3 F4 90.36(10) . . ?
F1 P3 F5 90.11(10) . . ?
F3 P3 F5 89.68(10) . . ?
F6 P3 F5 89.70(10) . . ?
F2 P3 F5 89.84(10) . . ?
F4 P3 F5 179.57(11) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.104




# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.000 0.500 288 49 ' '
_platon_squeeze_details          
;
;
