# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1570711'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 F8 N2 Pd'
_chemical_formula_sum            'C30 H32 F8 N2 Pd'
_chemical_formula_weight         678.97

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'
Pd Pd -0.9850 1.0430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.907(5)
_cell_length_b                   8.4520(17)
_cell_length_c                   13.096(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.44(3)
_cell_angle_gamma                90
_cell_volume                     2638.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18028
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      26.52

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.785
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7085
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_source                   ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18028
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2690
_reflns_number_gt                2617
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0304P)²+7.8526P] 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         2690
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_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
Pd1 Pd 0.5000 0.55723(2) 0.7500 0.01411(9) Uani 1 2 d S T P . .
F1 F 0.43257(6) 0.44914(15) 0.55252(10) 0.0229(3) Uani 1 1 d . . . . .
F3 F 0.36696(6) 0.07936(15) 0.85969(10) 0.0228(3) Uani 1 1 d . . . . .
F4 F 0.44631(6) 0.29161(16) 0.90075(9) 0.0230(3) Uani 1 1 d . . . . .
F2 F 0.35053(5) 0.24515(17) 0.51233(9) 0.0237(3) Uani 1 1 d . . . . .
N1 N 0.30768(9) 0.0584(3) 0.66284(16) 0.0321(5) Uani 1 1 d . . . . .
C1 C 0.56278(9) 0.7602(3) 0.79846(17) 0.0203(4) Uani 1 1 d . . . . .
H1 H 0.5984 0.7230 0.8358 0.024 Uiso 1 1 calc R U . . .
C11 C 0.44265(8) 0.3834(2) 0.72917(16) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.56099(9) 0.7400(3) 0.69469(17) 0.0203(4) Uani 1 1 d . . . . .
H8 H 0.5960 0.6935 0.6701 0.024 Uiso 1 1 calc R U . . .
C3 C 0.52552(9) 0.8286(3) 0.61345(17) 0.0223(5) Uani 1 1 d . . . . .
H7A H 0.5192 0.7593 0.5527 0.027 Uiso 1 1 calc R U . . .
H7B H 0.5469 0.9220 0.5927 0.027 Uiso 1 1 calc R U . . .
C16 C 0.42325(9) 0.2840(2) 0.80264(15) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.38140(9) 0.1734(2) 0.78197(15) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.53200(10) 0.8853(3) 0.85507(17) 0.0228(5) Uani 1 1 d . . . . .
H2A H 0.5264 0.9798 0.8108 0.027 Uiso 1 1 calc R U . . .
H2B H 0.5555 0.9170 0.9173 0.027 Uiso 1 1 calc R U . . .
C14 C 0.35357(9) 0.1557(2) 0.68499(16) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.37443(9) 0.2524(3) 0.60977(15) 0.0172(4) Uani 1 1 d . . . . .
C12 C 0.41695(9) 0.3593(2) 0.63175(15) 0.0164(4) Uani 1 1 d . . . . .
C33 C 0.20018(10) -0.0637(3) 0.58983(18) 0.0226(5) Uani 1 1 d . . . . .
H17A H 0.1631 -0.0424 0.5535 0.027 Uiso 1 1 calc R U . . .
H17B H 0.2013 -0.1764 0.6103 0.027 Uiso 1 1 calc R U . . .
C35 C 0.30371(10) -0.0479(3) 0.57502(17) 0.0227(5) Uani 1 1 d . . . . .
H19A H 0.3095 -0.1585 0.5985 0.027 Uiso 1 1 calc R U . . .
H19B H 0.3332 -0.0216 0.5288 0.027 Uiso 1 1 calc R U . . .
C31 C 0.26642(10) 0.0269(3) 0.73688(17) 0.0235(5) Uani 1 1 d . . . . .
H15A H 0.2712 0.1039 0.7939 0.028 Uiso 1 1 calc R U . . .
H15B H 0.2723 -0.0807 0.7656 0.028 Uiso 1 1 calc R U . . .
C34 C 0.24627(10) -0.0315(3) 0.51783(17) 0.0221(5) Uani 1 1 d . . . . .
H18A H 0.2429 -0.1073 0.4601 0.027 Uiso 1 1 calc R U . . .
H18B H 0.2419 0.0768 0.4895 0.027 Uiso 1 1 calc R U . . .
C32 C 0.20766(10) 0.0401(3) 0.68506(18) 0.0233(5) Uani 1 1 d . . . . .
H16A H 0.2001 0.1517 0.6656 0.028 Uiso 1 1 calc R U . . .
H16B H 0.1801 0.0081 0.7339 0.028 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
Pd1 C11 2.014(2) . ?
Pd1 C11 2.014(2) 2_656 ?
Pd1 C2 2.281(2) . ?
Pd1 C2 2.281(2) 2_656 ?
Pd1 C1 2.335(2) . ?
Pd1 C1 2.335(2) 2_656 ?
F1 C12 1.361(2) . ?
F3 C15 1.357(2) . ?
F4 C16 1.360(2) . ?
F2 C13 1.359(2) . ?
N1 C14 1.384(3) . ?
N1 C35 1.457(3) . ?
N1 C31 1.460(3) . ?
C1 C2 1.367(3) . ?
C1 C8 1.515(3) . ?
C1 H1 1.0000 . ?
C11 C16 1.384(3) . ?
C11 C12 1.388(3) . ?
C2 C3 1.507(3) . ?
C2 H8 1.0000 . ?
C3 C8 1.542(3) 2_656 ?
C3 H7A 0.9900 . ?
C3 H7B 0.9900 . ?
C16 C15 1.381(3) . ?
C15 C14 1.395(3) . ?
C8 C3 1.542(3) 2_656 ?
C8 H2A 0.9900 . ?
C8 H2B 0.9900 . ?
C14 C13 1.401(3) . ?
C13 C12 1.374(3) . ?
C33 C32 1.524(3) . ?
C33 C34 1.529(3) . ?
C33 H17A 0.9900 . ?
C33 H17B 0.9900 . ?
C35 C34 1.519(3) . ?
C35 H19A 0.9900 . ?
C35 H19B 0.9900 . ?
C31 C32 1.516(3) . ?
C31 H15A 0.9900 . ?
C31 H15B 0.9900 . ?
C34 H18A 0.9900 . ?
C34 H18B 0.9900 . ?
C32 H16A 0.9900 . ?
C32 H16B 0.9900 . ?

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
C11 Pd1 C11 86.29(12) . 2_656 ?
C11 Pd1 C2 153.72(8) . . ?
C11 Pd1 C2 95.28(8) 2_656 . ?
C11 Pd1 C2 95.28(8) . 2_656 ?
C11 Pd1 C2 153.72(8) 2_656 2_656 ?
C2 Pd1 C2 94.70(11) . 2_656 ?
C11 Pd1 C1 171.72(8) . . ?
C11 Pd1 C1 94.74(8) 2_656 . ?
C2 Pd1 C1 34.43(8) . . ?
C2 Pd1 C1 80.17(8) 2_656 . ?
C11 Pd1 C1 94.74(8) . 2_656 ?
C11 Pd1 C1 171.72(8) 2_656 2_656 ?
C2 Pd1 C1 80.17(8) . 2_656 ?
C2 Pd1 C1 34.43(8) 2_656 2_656 ?
C1 Pd1 C1 85.43(11) . 2_656 ?
C14 N1 C35 122.27(19) . . ?
C14 N1 C31 122.32(19) . . ?
C35 N1 C31 113.94(18) . . ?
C2 C1 C8 126.5(2) . . ?
C2 C1 Pd1 70.63(12) . . ?
C8 C1 Pd1 108.64(14) . . ?
C2 C1 H1 114.1 . . ?
C8 C1 H1 114.1 . . ?
Pd1 C1 H1 114.1 . . ?
C16 C11 C12 113.70(19) . . ?
C16 C11 Pd1 127.58(15) . . ?
C12 C11 Pd1 118.68(15) . . ?
C1 C2 C3 127.8(2) . . ?
C1 C2 Pd1 74.94(13) . . ?
C3 C2 Pd1 102.83(14) . . ?
C1 C2 H8 114.0 . . ?
C3 C2 H8 114.0 . . ?
Pd1 C2 H8 114.0 . . ?
C2 C3 C8 115.49(18) . 2_656 ?
C2 C3 H7A 108.4 . . ?
C8 C3 H7A 108.4 2_656 . ?
C2 C3 H7B 108.4 . . ?
C8 C3 H7B 108.4 2_656 . ?
H7A C3 H7B 107.5 . . ?
F4 C16 C15 116.85(18) . . ?
F4 C16 C11 119.68(18) . . ?
C15 C16 C11 123.46(19) . . ?
F3 C15 C16 118.17(18) . . ?
F3 C15 C14 119.27(19) . . ?
C16 C15 C14 122.56(19) . . ?
C1 C8 C3 113.00(18) . 2_656 ?
C1 C8 H2A 109.0 . . ?
C3 C8 H2A 109.0 2_656 . ?
C1 C8 H2B 109.0 . . ?
C3 C8 H2B 109.0 2_656 . ?
H2A C8 H2B 107.8 . . ?
N1 C14 C15 124.7(2) . . ?
N1 C14 C13 121.3(2) . . ?
C15 C14 C13 114.00(18) . . ?
F2 C13 C12 118.49(18) . . ?
F2 C13 C14 119.17(18) . . ?
C12 C13 C14 122.30(19) . . ?
F1 C12 C13 116.71(18) . . ?
F1 C12 C11 119.41(18) . . ?
C13 C12 C11 123.84(19) . . ?
C32 C33 C34 110.96(19) . . ?
C32 C33 H17A 109.4 . . ?
C34 C33 H17A 109.4 . . ?
C32 C33 H17B 109.4 . . ?
C34 C33 H17B 109.4 . . ?
H17A C33 H17B 108.0 . . ?
N1 C35 C34 109.5(2) . . ?
N1 C35 H19A 109.8 . . ?
C34 C35 H19A 109.8 . . ?
N1 C35 H19B 109.8 . . ?
C34 C35 H19B 109.8 . . ?
H19A C35 H19B 108.2 . . ?
N1 C31 C32 109.8(2) . . ?
N1 C31 H15A 109.7 . . ?
C32 C31 H15A 109.7 . . ?
N1 C31 H15B 109.7 . . ?
C32 C31 H15B 109.7 . . ?
H15A C31 H15B 108.2 . . ?
C35 C34 C33 110.29(19) . . ?
C35 C34 H18A 109.6 . . ?
C33 C34 H18A 109.6 . . ?
C35 C34 H18B 109.6 . . ?
C33 C34 H18B 109.6 . . ?
H18A C34 H18B 108.1 . . ?
C31 C32 C33 111.72(19) . . ?
C31 C32 H16A 109.3 . . ?
C33 C32 H16A 109.3 . . ?
C31 C32 H16B 109.3 . . ?
C33 C32 H16B 109.3 . . ?
H16A C32 H16B 107.9 . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.084

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1570713'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 F8 N2 P2 Pt'
_chemical_formula_sum            'C48 H44 F8 N2 P2 Pt'
_chemical_formula_weight         1057.88

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 -1.6090 8.4240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.043(2)
_cell_length_b                   16.340(3)
_cell_length_c                   26.089(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4281.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43490
_cell_measurement_theta_min      1.471
_cell_measurement_theta_max      28.500

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.424
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_source                   ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43490
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_av_R_equivalents  0.1729
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.471
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10843
_reflns_number_gt                9524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.089(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10843
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_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 0.64346(4) 0.56833(3) 0.17229(2) 0.01940(13) Uani 1 1 d . . . . .
P1 P 0.5971(3) 0.4353(2) 0.19105(11) 0.0216(6) Uani 1 1 d . . . . .
P2 P 0.5710(3) 0.5381(2) 0.09215(11) 0.0213(6) Uani 1 1 d . . . . .
F5 F 0.4504(7) 0.7246(5) 0.1671(3) 0.0308(16) Uani 1 1 d . . . . .
F7 F 0.9372(8) 0.8209(5) 0.1020(3) 0.0309(17) Uani 1 1 d . . . . .
F6 F 0.4830(7) 0.8766(5) 0.1359(3) 0.0291(16) Uani 1 1 d . . . . .
F8 F 0.9032(8) 0.6686(5) 0.1312(3) 0.0326(17) Uani 1 1 d . . . . .
F1 F 0.4889(8) 0.6444(6) 0.2708(3) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.7030(13) 0.6011(9) 0.2460(4) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.5872(13) 0.3818(8) 0.1290(4) 0.022(2) Uani 1 1 d . . . . .
H9A H 0.6777 0.3736 0.1149 0.026 Uiso 1 1 calc R U . . .
H9B H 0.5453 0.3275 0.1336 0.026 Uiso 1 1 calc R U . . .
F2 F 0.5716(8) 0.7055(6) 0.3585(3) 0.0353(18) Uani 1 1 d . . . . .
C23 C 0.8146(11) 0.7995(8) 0.1168(4) 0.021(2) Uani 1 1 d . . . . .
N2 N 0.7169(11) 0.9400(7) 0.1014(4) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.5040(12) 0.4338(9) 0.0921(5) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.4098 0.4344 0.1031 0.032 Uiso 1 1 calc R U . . .
H10B H 0.5084 0.4106 0.0571 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7104(13) 0.8566(8) 0.1166(5) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.6618(13) 0.6673(7) 0.3278(5) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.6765(12) 0.6905(7) 0.1506(5) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.7970(14) 0.6637(8) 0.3431(5) 0.030(3) Uani 1 1 d . . . . .
N1 N 0.8508(16) 0.6996(9) 0.3876(5) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.7947(13) 0.7182(9) 0.1321(5) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.6206(13) 0.6352(8) 0.2815(5) 0.026(3) Uani 1 1 d . . . . .
C25 C 0.5891(12) 0.8262(8) 0.1341(4) 0.022(2) Uani 1 1 d . . . . .
C26 C 0.5732(12) 0.7451(8) 0.1507(5) 0.023(2) Uani 1 1 d . . . . .
F4 F 0.9258(8) 0.5635(7) 0.2290(3) 0.043(2) Uani 1 1 d . . . . .
C61 C 0.4267(12) 0.4248(8) 0.2154(4) 0.021(2) Uani 1 1 d . . . . .
C65 C 0.2052(13) 0.4800(9) 0.2218(5) 0.030(3) Uani 1 1 d . . . . .
H65 H 0.1450 0.5244 0.2177 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8307(12) 0.5990(9) 0.2594(5) 0.026(3) Uani 1 1 d . . . . .
C71 C 0.4388(14) 0.6063(9) 0.0676(5) 0.028(3) Uani 1 1 d . . . . .
C62 C 0.3820(13) 0.3494(8) 0.2340(4) 0.026(3) Uani 1 1 d . . . . .
H62 H 0.4424 0.3053 0.2385 0.031 Uiso 1 1 calc R U . . .
C81 C 0.6999(14) 0.5359(8) 0.0431(5) 0.027(3) Uani 1 1 d . . . . .
C51 C 0.7023(12) 0.3723(8) 0.2320(5) 0.026(3) Uani 1 1 d . . . . .
C66 C 0.3404(13) 0.4912(8) 0.2098(5) 0.025(2) Uani 1 1 d . . . . .
H66 H 0.3724 0.5427 0.1983 0.030 Uiso 1 1 calc R U . . .
C72 C 0.3063(15) 0.5939(9) 0.0828(5) 0.032(3) Uani 1 1 d . . . . .
H72 H 0.2814 0.5454 0.1004 0.038 Uiso 1 1 calc R U . . .
C82 C 0.8335(13) 0.5292(9) 0.0584(5) 0.030(3) Uani 1 1 d . . . . .
H82 H 0.8555 0.5273 0.0938 0.036 Uiso 1 1 calc R U . . .
F3 F 1.0099(9) 0.6164(8) 0.3191(4) 0.051(3) Uani 1 1 d . . . . .
C64 C 0.1580(13) 0.4054(9) 0.2394(5) 0.030(3) Uani 1 1 d . . . . .
H64 H 0.0662 0.3987 0.2470 0.035 Uiso 1 1 calc R U . . .
C54 C 0.8587(16) 0.2766(10) 0.2961(6) 0.040(4) Uani 1 1 d . . . . .
H54 H 0.9138 0.2445 0.3178 0.048 Uiso 1 1 calc R U . . .
C75 C 0.3801(17) 0.7367(10) 0.0326(5) 0.039(4) Uani 1 1 d . . . . .
H75 H 0.4048 0.7854 0.0152 0.047 Uiso 1 1 calc R U . . .
C42 C 0.7828(18) 1.0436(10) 0.0390(6) 0.042(4) Uani 1 1 d . . . . .
H42A H 0.6954 1.0411 0.0216 0.050 Uiso 1 1 calc R U . . .
H42B H 0.8511 1.0582 0.0133 0.050 Uiso 1 1 calc R U . . .
C55 C 0.8229(17) 0.2475(11) 0.2488(7) 0.045(4) Uani 1 1 d . . . . .
H55 H 0.8505 0.1945 0.2383 0.054 Uiso 1 1 calc R U . . .
C86 C 0.6716(13) 0.5396(10) -0.0088(5) 0.033(3) Uani 1 1 d . . . . .
H86 H 0.5820 0.5452 -0.0200 0.040 Uiso 1 1 calc R U . . .
C73 C 0.2131(14) 0.6529(12) 0.0719(6) 0.040(4) Uani 1 1 d . . . . .
H73 H 0.1229 0.6447 0.0815 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8801(16) 0.6260(10) 0.3075(5) 0.035(3) Uani 1 1 d . . . . .
C74 C 0.2500(15) 0.7251(10) 0.0467(6) 0.039(4) Uani 1 1 d . . . . .
H74 H 0.1851 0.7658 0.0394 0.047 Uiso 1 1 calc R U . . .
C84 C 0.9015(16) 0.5270(10) -0.0303(6) 0.040(4) Uani 1 1 d . . . . .
H84 H 0.9692 0.5224 -0.0555 0.049 Uiso 1 1 calc R U . . .
C76 C 0.4760(15) 0.6784(9) 0.0435(5) 0.030(3) Uani 1 1 d . . . . .
H76 H 0.5664 0.6877 0.0345 0.036 Uiso 1 1 calc R U . . .
C52 C 0.7364(16) 0.3986(10) 0.2804(5) 0.035(3) Uani 1 1 d . . . . .
H52 H 0.7047 0.4501 0.2920 0.042 Uiso 1 1 calc R U . . .
C83 C 0.9341(14) 0.5254(10) 0.0216(7) 0.041(4) Uani 1 1 d . . . . .
H83 H 1.0246 0.5218 0.0318 0.050 Uiso 1 1 calc R U . . .
C35 C 0.9129(18) 0.7791(11) 0.3806(6) 0.044(4) Uani 1 1 d . . . . .
H35A H 0.8424 0.8205 0.3753 0.052 Uiso 1 1 calc R U . . .
H35B H 0.9683 0.7776 0.3492 0.052 Uiso 1 1 calc R U . . .
C32 C 0.864(3) 0.7126(16) 0.4807(6) 0.072(7) Uani 1 1 d . . . . .
H32A H 0.8109 0.7117 0.5127 0.087 Uiso 1 1 calc R U . . .
H32B H 0.9322 0.6692 0.4830 0.087 Uiso 1 1 calc R U . . .
C56 C 0.7456(16) 0.2960(11) 0.2162(7) 0.042(4) Uani 1 1 d . . . . .
H56 H 0.7227 0.2764 0.1830 0.051 Uiso 1 1 calc R U . . .
C41 C 0.8153(16) 0.9607(10) 0.0622(6) 0.038(3) Uani 1 1 d . . . . .
H41A H 0.8150 0.9184 0.0351 0.046 Uiso 1 1 calc R U . . .
H41B H 0.9053 0.9622 0.0777 0.046 Uiso 1 1 calc R U . . .
C31 C 0.773(2) 0.6951(13) 0.4353(6) 0.053(5) Uani 1 1 d . . . . .
H31A H 0.7329 0.6400 0.4389 0.064 Uiso 1 1 calc R U . . .
H31B H 0.6995 0.7358 0.4343 0.064 Uiso 1 1 calc R U . . .
C63 C 0.2467(13) 0.3400(8) 0.2460(5) 0.026(3) Uani 1 1 d . . . . .
H63 H 0.2150 0.2891 0.2586 0.031 Uiso 1 1 calc R U . . .
C44 C 0.6840(19) 1.0832(10) 0.1245(6) 0.045(4) Uani 1 1 d . . . . .
H44A H 0.6900 1.1231 0.1529 0.054 Uiso 1 1 calc R U . . .
H44B H 0.5914 1.0836 0.1115 0.054 Uiso 1 1 calc R U . . .
C45 C 0.7181(18) 0.9977(9) 0.1445(5) 0.036(3) Uani 1 1 d . . . . .
H45A H 0.8072 0.9983 0.1607 0.043 Uiso 1 1 calc R U . . .
H45B H 0.6520 0.9808 0.1706 0.043 Uiso 1 1 calc R U . . .
C53 C 0.8149(14) 0.3525(10) 0.3124(6) 0.037(3) Uani 1 1 d . . . . .
H53 H 0.8389 0.3725 0.3453 0.044 Uiso 1 1 calc R U . . .
C85 C 0.7733(16) 0.5351(12) -0.0444(6) 0.042(4) Uani 1 1 d . . . . .
H85 H 0.7521 0.5377 -0.0799 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7792(19) 1.1087(12) 0.0813(7) 0.049(4) Uani 1 1 d . . . . .
H43A H 0.7495 1.1616 0.0666 0.059 Uiso 1 1 calc R U . . .
H43B H 0.8698 1.1164 0.0955 0.059 Uiso 1 1 calc R U . . .
C34 C 0.998(2) 0.8049(17) 0.4249(9) 0.071(7) Uani 1 1 d . . . . .
H34A H 1.0812 0.7724 0.4246 0.085 Uiso 1 1 calc R U . . .
H34B H 1.0226 0.8632 0.4205 0.085 Uiso 1 1 calc R U . . .
C33 C 0.931(2) 0.7946(15) 0.4756(7) 0.062(5) Uani 1 1 d . . . . .
H33A H 0.8646 0.8385 0.4802 0.074 Uiso 1 1 calc R U . . .
H33B H 0.9987 0.8003 0.5032 0.074 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 C11 2.085(12) . ?
Pt C21 2.101(12) . ?
Pt P2 2.268(3) . ?
Pt P1 2.277(4) . ?
P1 C51 1.821(12) . ?
P1 C61 1.834(12) . ?
P1 C9 1.843(12) . ?
P2 C81 1.821(14) . ?
P2 C10 1.831(15) . ?
P2 C71 1.848(14) . ?
F5 C26 1.348(14) . ?
F7 C23 1.336(13) . ?
F6 C25 1.348(14) . ?
F8 C22 1.357(15) . ?
F1 C12 1.360(15) . ?
C11 C16 1.329(18) . ?
C11 C12 1.360(18) . ?
C9 C10 1.533(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
F2 C13 1.360(14) . ?
C23 C22 1.402(18) . ?
C23 C24 1.402(18) . ?
N2 C24 1.421(17) . ?
N2 C41 1.462(18) . ?
N2 C45 1.467(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 C25 1.393(17) . ?
C13 C12 1.381(18) . ?
C13 C14 1.416(18) . ?
C21 C22 1.360(18) . ?
C21 C26 1.369(16) . ?
C14 C15 1.39(2) . ?
C14 N1 1.408(18) . ?
N1 C35 1.45(2) . ?
N1 C31 1.47(2) . ?
C25 C26 1.403(18) . ?
F4 C16 1.370(14) . ?
C61 C66 1.396(17) . ?
C61 C62 1.397(17) . ?
C65 C64 1.387(19) . ?
C65 C66 1.405(18) . ?
C65 H65 0.9500 . ?
C16 C15 1.42(2) . ?
C71 C76 1.39(2) . ?
C71 C72 1.40(2) . ?
C62 C63 1.403(19) . ?
C62 H62 0.9500 . ?
C81 C86 1.386(18) . ?
C81 C82 1.404(19) . ?
C51 C52 1.38(2) . ?
C51 C56 1.38(2) . ?
C66 H66 0.9500 . ?
C72 C73 1.37(2) . ?
C72 H72 0.9500 . ?
C82 C83 1.396(19) . ?
C82 H82 0.9500 . ?
F3 C15 1.348(17) . ?
C64 C63 1.40(2) . ?
C64 H64 0.9500 . ?
C54 C55 1.37(2) . ?
C54 C53 1.38(2) . ?
C54 H54 0.9500 . ?
C75 C74 1.37(2) . ?
C75 C76 1.38(2) . ?
C75 H75 0.9500 . ?
C42 C41 1.52(2) . ?
C42 C43 1.53(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C55 C56 1.40(2) . ?
C55 H55 0.9500 . ?
C86 C85 1.382(18) . ?
C86 H86 0.9500 . ?
C73 C74 1.40(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C84 C85 1.34(2) . ?
C84 C83 1.39(3) . ?
C84 H84 0.9500 . ?
C76 H76 0.9500 . ?
C52 C53 1.37(2) . ?
C52 H52 0.9500 . ?
C83 H83 0.9500 . ?
C35 C34 1.50(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 C33 1.51(3) . ?
C32 C31 1.52(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C56 H56 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C63 H63 0.9500 . ?
C44 C45 1.53(2) . ?
C44 C43 1.53(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C53 H53 0.9500 . ?
C85 H85 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C34 C33 1.49(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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
C11 Pt C21 87.6(5) . . ?
C11 Pt P2 177.0(4) . . ?
C21 Pt P2 90.6(3) . . ?
C11 Pt P1 96.0(4) . . ?
C21 Pt P1 175.9(3) . . ?
P2 Pt P1 85.66(11) . . ?
C51 P1 C61 106.6(6) . . ?
C51 P1 C9 106.2(6) . . ?
C61 P1 C9 102.1(5) . . ?
C51 P1 Pt 123.2(5) . . ?
C61 P1 Pt 110.8(4) . . ?
C9 P1 Pt 105.9(4) . . ?
C81 P2 C10 104.0(6) . . ?
C81 P2 C71 106.2(6) . . ?
C10 P2 C71 107.3(6) . . ?
C81 P2 Pt 115.1(5) . . ?
C10 P2 Pt 108.8(4) . . ?
C71 P2 Pt 114.7(4) . . ?
C16 C11 C12 114.8(12) . . ?
C16 C11 Pt 120.9(9) . . ?
C12 C11 Pt 123.9(10) . . ?
C10 C9 P1 108.6(8) . . ?
C10 C9 H9A 110.0 . . ?
P1 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
P1 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
F7 C23 C22 117.5(11) . . ?
F7 C23 C24 120.8(11) . . ?
C22 C23 C24 121.7(11) . . ?
C24 N2 C41 116.6(12) . . ?
C24 N2 C45 113.8(10) . . ?
C41 N2 C45 112.4(12) . . ?
C9 C10 P2 108.4(9) . . ?
C9 C10 H10A 110.0 . . ?
P2 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
P2 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C25 C24 C23 114.5(11) . . ?
C25 C24 N2 118.3(11) . . ?
C23 C24 N2 127.3(11) . . ?
F2 C13 C12 119.3(11) . . ?
F2 C13 C14 119.4(11) . . ?
C12 C13 C14 121.2(12) . . ?
C22 C21 C26 116.4(11) . . ?
C22 C21 Pt 123.4(9) . . ?
C26 C21 Pt 120.0(9) . . ?
C15 C14 N1 120.2(13) . . ?
C15 C14 C13 113.9(12) . . ?
N1 C14 C13 125.7(13) . . ?
C14 N1 C35 115.7(12) . . ?
C14 N1 C31 118.1(14) . . ?
C35 N1 C31 112.3(14) . . ?
F8 C22 C21 120.6(12) . . ?
F8 C22 C23 116.5(11) . . ?
C21 C22 C23 122.8(12) . . ?
F1 C12 C11 119.9(11) . . ?
F1 C12 C13 115.4(11) . . ?
C11 C12 C13 124.6(12) . . ?
F6 C25 C24 119.0(11) . . ?
F6 C25 C26 118.5(11) . . ?
C24 C25 C26 122.5(11) . . ?
F5 C26 C21 122.1(12) . . ?
F5 C26 C25 115.9(11) . . ?
C21 C26 C25 122.0(11) . . ?
C66 C61 C62 121.5(11) . . ?
C66 C61 P1 118.1(10) . . ?
C62 C61 P1 120.1(9) . . ?
C64 C65 C66 121.2(13) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C11 C16 F4 122.1(12) . . ?
C11 C16 C15 124.1(12) . . ?
F4 C16 C15 113.6(11) . . ?
C76 C71 C72 120.4(13) . . ?
C76 C71 P2 118.4(11) . . ?
C72 C71 P2 119.7(11) . . ?
C61 C62 C63 119.0(11) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C86 C81 C82 118.5(12) . . ?
C86 C81 P2 122.7(10) . . ?
C82 C81 P2 118.8(10) . . ?
C52 C51 C56 118.4(13) . . ?
C52 C51 P1 120.4(11) . . ?
C56 C51 P1 121.1(11) . . ?
C61 C66 C65 118.4(12) . . ?
C61 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C73 C72 C71 119.1(14) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
C83 C82 C81 120.0(14) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C65 C64 C63 119.6(12) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C55 C54 C53 120.3(14) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C74 C75 C76 120.9(15) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C41 C42 C43 109.7(13) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C54 C55 C56 119.8(16) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C85 C86 C81 120.2(13) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
C72 C73 C74 120.5(14) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
F3 C15 C14 118.7(13) . . ?
F3 C15 C16 120.1(13) . . ?
C14 C15 C16 121.2(13) . . ?
C75 C74 C73 119.6(14) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C85 C84 C83 119.5(13) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C75 C76 C71 119.3(14) . . ?
C75 C76 H76 120.3 . . ?
C71 C76 H76 120.3 . . ?
C53 C52 C51 121.9(14) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C84 C83 C82 119.9(14) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
N1 C35 C34 113.6(17) . . ?
N1 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
N1 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C33 C32 C31 111.7(17) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C51 C56 C55 120.2(16) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
N2 C41 C42 109.8(14) . . ?
N2 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
N2 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N1 C31 C32 109.1(18) . . ?
N1 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
N1 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C64 C63 C62 120.3(12) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C45 C44 C43 111.1(15) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N2 C45 C44 108.9(11) . . ?
N2 C45 H45A 109.9 . . ?
C44 C45 H45A 109.9 . . ?
N2 C45 H45B 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C52 C53 C54 119.3(15) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C84 C85 C86 121.9(14) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 H85 119.0 . . ?
C42 C43 C44 110.7(14) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C33 C34 C35 113.4(19) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C33 C32 112.3(17) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?

_refine_diff_density_max         1.573
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.230

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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1570714'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H44 F8 N2 P2 Pd'
_chemical_formula_sum            'C48 H44 F8 N2 P2 Pd'
_chemical_formula_weight         969.19

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'
Pd Pd -0.9780 1.0430 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.073(2)
_cell_length_b                   16.346(3)
_cell_length_c                   25.938(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4270.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    30201
_cell_measurement_theta_min      2.665
_cell_measurement_theta_max      27.073

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30201
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         27.073
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             8874
_reflns_number_gt                8803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.981

_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+4.3665P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.060(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8874
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_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
Pd Pd 0.14244(2) 0.07013(2) 0.17378(2) 0.00528(7) Uani 1 1 d . . . . .
P1 P 0.09758(7) -0.06408(5) 0.19256(3) 0.00656(14) Uani 1 1 d . . . . .
P2 P 0.06695(8) 0.03962(5) 0.09309(3) 0.00717(15) Uani 1 1 d . . . . .
F5 F -0.05267(17) 0.22390(11) 0.16810(8) 0.0137(4) Uani 1 1 d . . . . .
F6 F -0.02207(19) 0.37648(11) 0.13542(8) 0.0141(4) Uani 1 1 d . . . . .
F4 F 0.42596(19) 0.06172(15) 0.22895(8) 0.0225(4) Uani 1 1 d . . . . .
F3 F 0.5152(2) 0.11538(15) 0.31892(8) 0.0244(5) Uani 1 1 d . . . . .
F7 F 0.43301(19) 0.32261(12) 0.10160(8) 0.0162(4) Uani 1 1 d . . . . .
F1 F -0.00657(19) 0.14878(13) 0.27295(8) 0.0176(4) Uani 1 1 d . . . . .
F2 F 0.0834(2) 0.20878(13) 0.36081(8) 0.0203(4) Uani 1 1 d . . . . .
F8 F 0.40019(18) 0.17101(11) 0.13175(8) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.2056(3) 0.10336(18) 0.24641(12) 0.0092(6) Uani 1 1 d . . . . .
C10 C 0.0014(3) -0.0658(2) 0.09346(12) 0.0115(6) Uani 1 1 d . . . . .
H10A H -0.0900 -0.0660 0.1052 0.014 Uiso 1 1 calc R U . . .
H10B H 0.0040 -0.0886 0.0589 0.014 Uiso 1 1 calc R U . . .
C9 C 0.0878(3) -0.11729(18) 0.12989(12) 0.0106(6) Uani 1 1 d . . . . .
H9A H 0.1760 -0.1239 0.1155 0.013 Uiso 1 1 calc R U . . .
H9B H 0.0489 -0.1711 0.1344 0.013 Uiso 1 1 calc R U . . .
C71 C -0.0633(3) 0.1062(2) 0.06946(12) 0.0117(6) Uani 1 1 d . . . . .
C41 C 0.3112(4) 0.4601(2) 0.06151(14) 0.0172(7) Uani 1 1 d . . . . .
H41A H 0.3133 0.4185 0.0348 0.021 Uiso 1 1 calc R U . . .
H41B H 0.3984 0.4627 0.0773 0.021 Uiso 1 1 calc R U . . .
C21 C 0.1715(3) 0.19001(18) 0.15088(12) 0.0081(6) Uani 1 1 d . . . . .
C12 C 0.1247(3) 0.13887(18) 0.28284(12) 0.0109(6) Uani 1 1 d . . . . .
C63 C -0.2544(3) -0.1575(2) 0.24578(13) 0.0141(6) Uani 1 1 d . . . . .
H63 H -0.2870 -0.2071 0.2579 0.017 Uiso 1 1 calc R U . . .
C44 C 0.1753(4) 0.5828(2) 0.12264(14) 0.0226(8) Uani 1 1 d . . . . .
H44A H 0.0851 0.5827 0.1096 0.027 Uiso 1 1 calc R U . . .
H44B H 0.1800 0.6220 0.1507 0.027 Uiso 1 1 calc R U . . .
C54 C 0.3604(4) -0.2237(2) 0.29738(15) 0.0216(7) Uani 1 1 d . . . . .
H54 H 0.4143 -0.2554 0.3185 0.026 Uiso 1 1 calc R U . . .
C51 C 0.2016(3) -0.12821(18) 0.23281(12) 0.0101(6) Uani 1 1 d . . . . .
C25 C 0.0838(3) 0.32618(18) 0.13428(12) 0.0093(6) Uani 1 1 d . . . . .
C61 C -0.0719(3) -0.07455(19) 0.21634(10) 0.0076(5) Uani 1 1 d . . . . .
C23 C 0.3090(3) 0.30011(19) 0.11650(12) 0.0095(6) Uani 1 1 d . . . . .
N2 N 0.2118(3) 0.43895(16) 0.10030(10) 0.0101(5) Uani 1 1 d . . . . .
C73 C -0.2919(4) 0.1526(2) 0.07289(16) 0.0239(8) Uani 1 1 d . . . . .
H73 H -0.3797 0.1440 0.0826 0.029 Uiso 1 1 calc R U . . .
C83 C 0.4281(4) 0.0251(2) 0.02307(15) 0.0203(7) Uani 1 1 d . . . . .
H83 H 0.5158 0.0195 0.0337 0.024 Uiso 1 1 calc R U . . .
N1 N 0.3617(4) 0.19936(18) 0.38821(11) 0.0207(6) Uani 1 1 d . . . . .
C16 C 0.3371(3) 0.09781(19) 0.26110(12) 0.0122(6) Uani 1 1 d . . . . .
C26 C 0.0699(3) 0.24653(18) 0.15142(12) 0.0084(5) Uani 1 1 d . . . . .
C52 C 0.2396(3) -0.0995(2) 0.28124(14) 0.0163(7) Uani 1 1 d . . . . .
H52 H 0.2116 -0.0481 0.2921 0.020 Uiso 1 1 calc R U . . .
C24 C 0.2051(3) 0.35651(18) 0.11627(12) 0.0079(6) Uani 1 1 d . . . . .
C55 C 0.3217(4) -0.2527(2) 0.25005(17) 0.0282(9) Uani 1 1 d . . . . .
H55 H 0.3480 -0.3048 0.2398 0.034 Uiso 1 1 calc R U . . .
C62 C -0.1203(3) -0.14949(19) 0.23407(12) 0.0107(6) Uani 1 1 d . . . . .
H62 H -0.0633 -0.1938 0.2380 0.013 Uiso 1 1 calc R U . . .
C42 C 0.2761(4) 0.5427(2) 0.03801(14) 0.0185(7) Uani 1 1 d . . . . .
H42A H 0.1909 0.5389 0.0207 0.022 Uiso 1 1 calc R U . . .
H42B H 0.3425 0.5577 0.0126 0.022 Uiso 1 1 calc R U . . .
C82 C 0.3269(3) 0.0296(2) 0.05966(13) 0.0139(6) Uani 1 1 d . . . . .
H82 H 0.3473 0.0275 0.0946 0.017 Uiso 1 1 calc R U . . .
C45 C 0.2095(4) 0.4984(2) 0.14281(13) 0.0160(7) Uani 1 1 d . . . . .
H45A H 0.2957 0.4998 0.1595 0.019 Uiso 1 1 calc R U . . .
H45B H 0.1441 0.4817 0.1682 0.019 Uiso 1 1 calc R U . . .
C13 C 0.1705(3) 0.17003(18) 0.32940(13) 0.0127(6) Uani 1 1 d . . . . .
C65 C -0.2914(3) -0.0163(2) 0.22298(14) 0.0154(7) Uani 1 1 d . . . . .
H65 H -0.3486 0.0281 0.2196 0.018 Uiso 1 1 calc R U . . .
C66 C -0.1571(3) -0.00760(19) 0.21164(12) 0.0117(6) Uani 1 1 d . . . . .
H66 H -0.1241 0.0428 0.2009 0.014 Uiso 1 1 calc R U . . .
C75 C -0.1259(4) 0.2367(2) 0.03219(14) 0.0225(8) Uani 1 1 d . . . . .
H75 H -0.1034 0.2840 0.0143 0.027 Uiso 1 1 calc R U . . .
C72 C -0.1952(3) 0.0939(2) 0.08373(13) 0.0147(7) Uani 1 1 d . . . . .
H72 H -0.2190 0.0459 0.1007 0.018 Uiso 1 1 calc R U . . .
C43 C 0.2694(4) 0.6086(2) 0.08005(15) 0.0205(7) Uani 1 1 d . . . . .
H43A H 0.3573 0.6174 0.0943 0.025 Uiso 1 1 calc R U . . .
H43B H 0.2393 0.6597 0.0651 0.025 Uiso 1 1 calc R U . . .
C76 C -0.0288(4) 0.1786(2) 0.04374(13) 0.0164(7) Uani 1 1 d . . . . .
H76 H 0.0590 0.1880 0.0344 0.020 Uiso 1 1 calc R U . . .
C81 C 0.1957(3) 0.03711(19) 0.04398(12) 0.0103(6) Uani 1 1 d . . . . .
C14 C 0.3033(3) 0.16517(19) 0.34349(12) 0.0128(6) Uani 1 1 d . . . . .
C74 C -0.2559(4) 0.2237(2) 0.04747(16) 0.0258(8) Uani 1 1 d . . . . .
H74 H -0.3199 0.2632 0.0406 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2905(3) 0.22010(18) 0.13282(12) 0.0090(6) Uani 1 1 d . . . . .
C64 C -0.3397(3) -0.0917(2) 0.23948(13) 0.0151(7) Uani 1 1 d . . . . .
H64 H -0.4298 -0.0979 0.2463 0.018 Uiso 1 1 calc R U . . .
C86 C 0.1660(4) 0.0395(2) -0.00853(13) 0.0200(7) Uani 1 1 d . . . . .
H86 H 0.0783 0.0435 -0.0194 0.024 Uiso 1 1 calc R U . . .
C56 C 0.2439(4) -0.2057(2) 0.21711(15) 0.0212(7) Uani 1 1 d . . . . .
H56 H 0.2202 -0.2257 0.1848 0.025 Uiso 1 1 calc R U . . .
C53 C 0.3192(4) -0.1471(2) 0.31355(15) 0.0222(8) Uani 1 1 d . . . . .
H53 H 0.3443 -0.1275 0.3458 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3848(3) 0.1256(2) 0.30789(13) 0.0146(6) Uani 1 1 d . . . . .
C35 C 0.4218(4) 0.2795(2) 0.37927(15) 0.0243(8) Uani 1 1 d . . . . .
H35A H 0.3522 0.3200 0.3753 0.029 Uiso 1 1 calc R U . . .
H35B H 0.4724 0.2779 0.3475 0.029 Uiso 1 1 calc R U . . .
C84 C 0.3985(4) 0.0290(2) -0.02904(15) 0.0230(8) Uani 1 1 d . . . . .
H84 H 0.4662 0.0270 -0.0534 0.028 Uiso 1 1 calc R U . . .
C85 C 0.2684(4) 0.0360(3) -0.04464(15) 0.0266(8) Uani 1 1 d . . . . .
H85 H 0.2486 0.0383 -0.0796 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4441(5) 0.2960(3) 0.47511(18) 0.0367(11) Uani 1 1 d . . . . .
H33A H 0.5092 0.3035 0.5023 0.044 Uiso 1 1 calc R U . . .
H33B H 0.3772 0.3384 0.4787 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3796(6) 0.2133(3) 0.48092(16) 0.0404(12) Uani 1 1 d . . . . .
H32A H 0.4480 0.1717 0.4835 0.048 Uiso 1 1 calc R U . . .
H32B H 0.3285 0.2123 0.5126 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2899(5) 0.1936(3) 0.43629(16) 0.0330(10) Uani 1 1 d . . . . .
H31A H 0.2548 0.1387 0.4403 0.040 Uiso 1 1 calc R U . . .
H31B H 0.2157 0.2314 0.4359 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5118(5) 0.3046(3) 0.4229(2) 0.0372(11) Uani 1 1 d . . . . .
H34A H 0.5388 0.3610 0.4180 0.045 Uiso 1 1 calc R U . . .
H34B H 0.5910 0.2708 0.4223 0.045 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
Pd C11 2.061(3) . ?
Pd C21 2.068(3) . ?
Pd P2 2.2820(9) . ?
Pd P1 2.2922(9) . ?
P1 C51 1.813(3) . ?
P1 C61 1.823(3) . ?
P1 C9 1.846(3) . ?
P2 C71 1.812(3) . ?
P2 C81 1.819(3) . ?
P2 C10 1.846(3) . ?
F5 C26 1.359(3) . ?
F6 C25 1.347(3) . ?
F4 C16 1.358(4) . ?
F3 C15 1.355(4) . ?
F7 C23 1.358(3) . ?
F1 C12 1.356(3) . ?
F2 C13 1.355(4) . ?
F8 C22 1.365(3) . ?
C11 C12 1.376(4) . ?
C11 C16 1.382(4) . ?
C10 C9 1.535(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C71 C72 1.394(5) . ?
C71 C76 1.402(5) . ?
C41 N2 1.461(4) . ?
C41 C42 1.523(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C21 C22 1.378(4) . ?
C21 C26 1.379(4) . ?
C12 C13 1.390(5) . ?
C63 C64 1.386(5) . ?
C63 C62 1.391(4) . ?
C63 H63 0.9300 . ?
C44 C43 1.516(5) . ?
C44 C45 1.516(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C54 C55 1.373(6) . ?
C54 C53 1.384(5) . ?
C54 H54 0.9300 . ?
C51 C52 1.395(5) . ?
C51 C56 1.397(5) . ?
C25 C26 1.383(4) . ?
C25 C24 1.399(4) . ?
C61 C66 1.396(4) . ?
C61 C62 1.396(4) . ?
C23 C22 1.387(4) . ?
C23 C24 1.395(4) . ?
N2 C24 1.411(4) . ?
N2 C45 1.469(4) . ?
C73 C74 1.385(6) . ?
C73 C72 1.396(5) . ?
C73 H73 0.9300 . ?
C83 C84 1.386(6) . ?
C83 C82 1.395(5) . ?
C83 H83 0.9300 . ?
N1 C14 1.415(4) . ?
N1 C31 1.445(5) . ?
N1 C35 1.461(5) . ?
C16 C15 1.381(5) . ?
C52 C53 1.397(5) . ?
C52 H52 0.9300 . ?
C55 C56 1.391(5) . ?
C55 H55 0.9300 . ?
C62 H62 0.9300 . ?
C42 C43 1.535(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C82 C81 1.388(5) . ?
C82 H82 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C13 C14 1.388(5) . ?
C65 C66 1.392(5) . ?
C65 C64 1.392(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C75 C74 1.384(6) . ?
C75 C76 1.396(5) . ?
C75 H75 0.9300 . ?
C72 H72 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C76 H76 0.9300 . ?
C81 C86 1.395(5) . ?
C14 C15 1.395(5) . ?
C74 H74 0.9300 . ?
C64 H64 0.9300 . ?
C86 C85 1.395(5) . ?
C86 H86 0.9300 . ?
C56 H56 0.9300 . ?
C53 H53 0.9300 . ?
C35 C34 1.506(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C84 C85 1.376(6) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C33 C32 1.507(7) . ?
C33 C34 1.524(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 C31 1.503(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 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
C11 Pd C21 88.23(12) . . ?
C11 Pd P2 177.06(9) . . ?
C21 Pd P2 89.47(9) . . ?
C11 Pd P1 96.83(8) . . ?
C21 Pd P1 174.63(9) . . ?
P2 Pd P1 85.42(3) . . ?
C51 P1 C61 106.98(14) . . ?
C51 P1 C9 105.40(15) . . ?
C61 P1 C9 101.74(14) . . ?
C51 P1 Pd 124.19(10) . . ?
C61 P1 Pd 110.26(10) . . ?
C9 P1 Pd 105.92(10) . . ?
C71 P2 C81 107.05(15) . . ?
C71 P2 C10 107.70(15) . . ?
C81 P2 C10 103.75(14) . . ?
C71 P2 Pd 114.85(11) . . ?
C81 P2 Pd 114.18(11) . . ?
C10 P2 Pd 108.57(10) . . ?
C12 C11 C16 114.0(3) . . ?
C12 C11 Pd 123.8(2) . . ?
C16 C11 Pd 122.1(2) . . ?
C9 C10 P2 108.2(2) . . ?
C9 C10 H10A 110.1 . . ?
P2 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
P2 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 C9 P1 108.3(2) . . ?
C10 C9 H9A 110.0 . . ?
P1 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
P1 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C72 C71 C76 119.0(3) . . ?
C72 C71 P2 120.9(2) . . ?
C76 C71 P2 119.2(3) . . ?
N2 C41 C42 109.0(3) . . ?
N2 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
N2 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C22 C21 C26 114.2(3) . . ?
C22 C21 Pd 124.0(2) . . ?
C26 C21 Pd 121.8(2) . . ?
F1 C12 C11 119.9(3) . . ?
F1 C12 C13 116.4(3) . . ?
C11 C12 C13 123.6(3) . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C43 C44 C45 111.3(3) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C52 C51 C56 119.0(3) . . ?
C52 C51 P1 118.8(2) . . ?
C56 C51 P1 122.2(3) . . ?
F6 C25 C26 119.2(3) . . ?
F6 C25 C24 118.8(3) . . ?
C26 C25 C24 122.0(3) . . ?
C66 C61 C62 120.1(3) . . ?
C66 C61 P1 118.2(2) . . ?
C62 C61 P1 121.4(2) . . ?
F7 C23 C22 117.8(3) . . ?
F7 C23 C24 120.7(3) . . ?
C22 C23 C24 121.6(3) . . ?
C24 N2 C41 117.4(3) . . ?
C24 N2 C45 114.2(2) . . ?
C41 N2 C45 111.8(3) . . ?
C74 C73 C72 119.3(4) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C84 C83 C82 120.3(3) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C14 N1 C31 118.3(3) . . ?
C14 N1 C35 113.3(3) . . ?
C31 N1 C35 113.7(3) . . ?
F4 C16 C15 117.0(3) . . ?
F4 C16 C11 119.4(3) . . ?
C15 C16 C11 123.6(3) . . ?
F5 C26 C21 119.7(3) . . ?
F5 C26 C25 116.8(3) . . ?
C21 C26 C25 123.5(3) . . ?
C51 C52 C53 120.7(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C23 C24 C25 114.8(3) . . ?
C23 C24 N2 126.6(3) . . ?
C25 C24 N2 118.6(3) . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C63 C62 C61 119.6(3) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C41 C42 C43 110.4(3) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C81 C82 C83 120.1(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
N2 C45 C44 110.3(3) . . ?
N2 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
N2 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
F2 C13 C14 119.5(3) . . ?
F2 C13 C12 118.6(3) . . ?
C14 C13 C12 121.9(3) . . ?
C66 C65 C64 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C61 120.0(3) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C74 C75 C76 119.8(3) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C71 C72 C73 120.8(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C44 C43 C42 110.5(3) . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C82 C81 C86 119.5(3) . . ?
C82 C81 P2 118.4(2) . . ?
C86 C81 P2 122.0(3) . . ?
C13 C14 C15 114.8(3) . . ?
C13 C14 N1 126.4(3) . . ?
C15 C14 N1 118.8(3) . . ?
C75 C74 C73 120.9(3) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
F8 C22 C21 120.1(3) . . ?
F8 C22 C23 116.1(3) . . ?
C21 C22 C23 123.8(3) . . ?
C63 C64 C65 120.5(3) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C85 C86 C81 119.7(3) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C55 C56 C51 119.6(4) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
F3 C15 C16 118.8(3) . . ?
F3 C15 C14 119.2(3) . . ?
C16 C15 C14 122.0(3) . . ?
N1 C35 C34 112.0(3) . . ?
N1 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
N1 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C85 C84 C83 119.7(3) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.7(3) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C32 C33 C34 111.3(3) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C31 C32 C33 112.0(4) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N1 C31 C32 110.5(4) . . ?
N1 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N1 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C35 C34 C33 111.9(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.069

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

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1570712'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H38 F8 N2 O Pt'
_chemical_formula_sum            'C33 H38 F8 N2 O Pt'
_chemical_formula_weight         825.74

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'
Pt Pt -1.6080 8.4220 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.047(2)
_cell_length_b                   16.128(3)
_cell_length_c                   15.866(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.31(3)
_cell_angle_gamma                90
_cell_volume                     3081.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42587
_cell_measurement_theta_min      1.801
_cell_measurement_theta_max      26.677

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    4.632
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_source                   ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_standards_number         'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42587
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         26.677
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6329
_reflns_number_gt                5897
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0320P)²+4.3849P] 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         6329
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_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 0.32588(2) 0.16070(2) 0.29526(2) 0.01876(5) Uani 1 1 d . . . . .
F4 F 0.07512(14) 0.10467(12) 0.32286(12) 0.0261(4) Uani 1 1 d . . . . .
F1 F 0.43455(14) -0.00315(12) 0.37972(12) 0.0267(4) Uani 1 1 d . . . . .
F3 F -0.01328(14) -0.01827(12) 0.40525(12) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.1235(2) -0.15329(16) 0.47537(17) 0.0218(5) Uani 1 1 d . . . . .
F2 F 0.34572(15) -0.13447(12) 0.44953(13) 0.0281(4) Uani 1 1 d . . . . .
C11 C 0.2589(2) 0.05770(19) 0.34839(18) 0.0208(6) Uani 1 1 d . . . . .
C13 C 0.2762(2) -0.07364(19) 0.42160(19) 0.0214(6) Uani 1 1 d . . . . .
C34 C -0.0052(3) -0.2687(2) 0.4900(2) 0.0282(7) Uani 1 1 d . . . . .
H34A H -0.0842 -0.2853 0.4846 0.034 Uiso 1 1 calc R U . . .
H34B H 0.0381 -0.3041 0.4519 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0983(2) -0.01883(19) 0.39777(19) 0.0208(6) Uani 1 1 d . . . . .
C32 C 0.1549(3) -0.2508(2) 0.5918(2) 0.0270(7) Uani 1 1 d . . . . .
H32A H 0.1788 -0.2553 0.6517 0.032 Uiso 1 1 calc R U . . .
H32B H 0.2051 -0.2853 0.5579 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1618(3) -0.16086(19) 0.5635(2) 0.0230(6) Uani 1 1 d . . . . .
H31A H 0.1152 -0.1259 0.5997 0.028 Uiso 1 1 calc R U . . .
H31B H 0.2395 -0.1412 0.5691 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1456(2) 0.04695(19) 0.35553(19) 0.0202(6) Uani 1 1 d . . . . .
C33 C 0.0355(3) -0.2819(2) 0.5807(2) 0.0286(7) Uani 1 1 d . . . . .
H33A H 0.0322 -0.3416 0.5949 0.034 Uiso 1 1 calc R U . . .
H33B H -0.0132 -0.2516 0.6196 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0068(3) -0.17810(19) 0.4639(2) 0.0229(6) Uani 1 1 d . . . . .
H35A H -0.0167 -0.1712 0.4041 0.027 Uiso 1 1 calc R U . . .
H35B H -0.0410 -0.1426 0.4988 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3214(2) -0.00607(19) 0.38292(19) 0.0208(6) Uani 1 1 d . . . . .
C14 C 0.1619(2) -0.08283(18) 0.43299(18) 0.0199(6) Uani 1 1 d . . . . .
F5 F 0.44110(15) 0.01574(13) 0.19580(12) 0.0299(4) Uani 1 1 d . . . . .
F7 F 0.09617(16) 0.12853(13) 0.00257(12) 0.0303(4) Uani 1 1 d . . . . .
F8 F 0.13507(15) 0.19544(12) 0.15129(12) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.2288(2) -0.00781(19) -0.05759(17) 0.0279(6) Uani 1 1 d . . . . .
C22 C 0.2033(2) 0.13355(19) 0.1277(2) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.4220(3) 0.1892(2) 0.4136(2) 0.0264(6) Uani 1 1 d . . . . .
H6 H 0.4220 0.1431 0.4558 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3364(2) 0.01134(19) 0.0711(2) 0.0234(6) Uani 1 1 d . . . . .
C21 C 0.2904(2) 0.10911(19) 0.18091(19) 0.0203(6) Uani 1 1 d . . . . .
C5 C 0.4477(3) 0.2521(2) 0.2447(2) 0.0278(7) Uani 1 1 d . . . . .
H1 H 0.4781 0.2360 0.1889 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3551(2) 0.0466(2) 0.14871(19) 0.0222(6) Uani 1 1 d . . . . .
C23 C 0.1826(2) 0.0981(2) 0.0501(2) 0.0228(6) Uani 1 1 d . . . . .
C24 C 0.2478(3) 0.03480(19) 0.01777(19) 0.0222(6) Uani 1 1 d . . . . .
C6 C 0.3435(3) 0.2868(2) 0.2390(2) 0.0285(7) Uani 1 1 d . . . . .
H2 H 0.3130 0.2917 0.1801 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2936(4) 0.3471(2) 0.3006(3) 0.0357(8) Uani 1 1 d . . . . .
H3A H 0.2118 0.3459 0.2933 0.043 Uiso 1 1 calc R U . . .
H3B H 0.3189 0.4038 0.2866 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3108(3) 0.0007(2) -0.1230(2) 0.0340(8) Uani 1 1 d . . . . .
H45A H 0.3856 0.0064 -0.0965 0.041 Uiso 1 1 calc R U . . .
H45B H 0.2951 0.0516 -0.1561 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3280(3) 0.2372(2) 0.4142(2) 0.0276(7) Uani 1 1 d . . . . .
H5 H 0.2724 0.2193 0.4563 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5354(3) 0.2133(2) 0.3859(2) 0.0321(7) Uani 1 1 d . . . . .
H7A H 0.5765 0.1624 0.3709 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5756 0.2396 0.4340 0.039 Uiso 1 1 calc R U . . .
F6 F 0.40348(16) -0.05072(12) 0.04626(12) 0.0301(4) Uani 1 1 d . . . . .
C44 C 0.3085(3) -0.0735(3) -0.1808(2) 0.0417(9) Uani 1 1 d . . . . .
H44A H 0.3343 -0.1232 -0.1493 0.050 Uiso 1 1 calc R U . . .
H44B H 0.3599 -0.0642 -0.2277 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3236(4) 0.3292(2) 0.3930(3) 0.0364(8) Uani 1 1 d . . . . .
H4A H 0.3969 0.3542 0.4067 0.044 Uiso 1 1 calc R U . . .
H4B H 0.2682 0.3562 0.4290 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5367(3) 0.2727(2) 0.3109(2) 0.0347(8) Uani 1 1 d . . . . .
H8A H 0.5252 0.3300 0.3312 0.042 Uiso 1 1 calc R U . . .
H8B H 0.6104 0.2703 0.2847 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1159(3) -0.0198(3) -0.0897(2) 0.0347(8) Uani 1 1 d . . . . .
H41A H 0.0917 0.0298 -0.1220 0.042 Uiso 1 1 calc R U . . .
H41B H 0.0653 -0.0269 -0.0419 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1913(3) -0.0888(3) -0.2165(2) 0.0407(9) Uani 1 1 d . . . . .
H43A H 0.1695 -0.0427 -0.2546 0.049 Uiso 1 1 calc R U . . .
H43B H 0.1902 -0.1408 -0.2498 0.049 Uiso 1 1 calc R U . . .
C42 C 0.1094(3) -0.0952(3) -0.1459(2) 0.0418(9) Uani 1 1 d . . . . .
H42A H 0.0333 -0.1005 -0.1700 0.050 Uiso 1 1 calc R U . . .
H42B H 0.1257 -0.1455 -0.1120 0.050 Uiso 1 1 calc R U . . .
O50 O 0.7382(3) 0.2999(3) 0.1587(3) 0.0754(12) Uani 1 1 d . . . . .
C51 C 0.7964(3) 0.4293(3) 0.1048(3) 0.0446(9) Uani 1 1 d . . . . .
H51A H 0.7224 0.4300 0.0779 0.067 Uiso 1 1 calc R U . . .
H51B H 0.8528 0.4354 0.0617 0.067 Uiso 1 1 calc R U . . .
H51C H 0.8028 0.4752 0.1450 0.067 Uiso 1 1 calc R U . . .
C52 C 0.9282(3) 0.3300(3) 0.1839(3) 0.0424(9) Uani 1 1 d . . . . .
H52A H 0.9508 0.3726 0.2249 0.064 Uiso 1 1 calc R U . . .
H52B H 0.9803 0.3295 0.1373 0.064 Uiso 1 1 calc R U . . .
H52C H 0.9284 0.2756 0.2115 0.064 Uiso 1 1 calc R U . . .
C50 C 0.8135(3) 0.3489(3) 0.1502(3) 0.0408(9) 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 C21 2.032(3) . ?
Pt C11 2.038(3) . ?
Pt C2 2.231(3) . ?
Pt C6 2.232(3) . ?
Pt C5 2.242(3) . ?
Pt C1 2.254(3) . ?
F4 C16 1.355(3) . ?
F1 C12 1.366(3) . ?
F3 C15 1.352(3) . ?
N1 C14 1.404(4) . ?
N1 C31 1.467(4) . ?
N1 C35 1.469(4) . ?
F2 C13 1.358(3) . ?
C11 C12 1.380(4) . ?
C11 C16 1.384(4) . ?
C13 C12 1.370(4) . ?
C13 C14 1.400(4) . ?
C34 C33 1.525(5) . ?
C34 C35 1.526(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C15 C16 1.385(4) . ?
C15 C14 1.395(4) . ?
C32 C31 1.521(4) . ?
C32 C33 1.530(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
F5 C26 1.358(3) . ?
F7 C23 1.363(3) . ?
F8 C22 1.351(4) . ?
N2 C24 1.394(4) . ?
N2 C41 1.454(4) . ?
N2 C45 1.455(4) . ?
C22 C23 1.375(4) . ?
C22 C21 1.389(4) . ?
C2 C1 1.371(5) . ?
C2 C3 1.497(5) . ?
C2 H6 1.0000 . ?
C25 F6 1.350(4) . ?
C25 C26 1.370(4) . ?
C25 C24 1.399(4) . ?
C21 C26 1.380(4) . ?
C5 C6 1.374(5) . ?
C5 C4 1.520(5) . ?
C5 H1 1.0000 . ?
C23 C24 1.393(4) . ?
C6 C7 1.512(5) . ?
C6 H2 1.0000 . ?
C7 C8 1.530(6) . ?
C7 H3A 0.9900 . ?
C7 H3B 0.9900 . ?
C45 C44 1.509(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C1 C8 1.522(5) . ?
C1 H5 1.0000 . ?
C3 C4 1.528(5) . ?
C3 H7A 0.9900 . ?
C3 H7B 0.9900 . ?
C44 C43 1.530(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C8 H4A 0.9900 . ?
C8 H4B 0.9900 . ?
C4 H8A 0.9900 . ?
C4 H8B 0.9900 . ?
C41 C42 1.510(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C42 1.514(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O50 C50 1.213(5) . ?
C51 C50 1.495(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C50 1.502(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C21 Pt C11 87.61(12) . . ?
C21 Pt C2 158.45(12) . . ?
C11 Pt C2 91.27(12) . . ?
C21 Pt C6 92.08(12) . . ?
C11 Pt C6 161.82(13) . . ?
C2 Pt C6 95.53(12) . . ?
C21 Pt C5 94.35(12) . . ?
C11 Pt C5 162.36(12) . . ?
C2 Pt C5 80.49(12) . . ?
C6 Pt C5 35.77(13) . . ?
C21 Pt C1 165.79(12) . . ?
C11 Pt C1 95.57(12) . . ?
C2 Pt C1 35.61(12) . . ?
C6 Pt C1 80.59(13) . . ?
C5 Pt C1 86.82(13) . . ?
C14 N1 C31 115.1(2) . . ?
C14 N1 C35 119.1(3) . . ?
C31 N1 C35 112.0(2) . . ?
C12 C11 C16 113.9(3) . . ?
C12 C11 Pt 123.6(2) . . ?
C16 C11 Pt 122.5(2) . . ?
F2 C13 C12 118.2(3) . . ?
F2 C13 C14 118.8(3) . . ?
C12 C13 C14 123.0(3) . . ?
C33 C34 C35 111.1(3) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
F3 C15 C16 117.3(3) . . ?
F3 C15 C14 120.6(3) . . ?
C16 C15 C14 122.2(3) . . ?
C31 C32 C33 109.7(3) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N1 C31 C32 110.0(3) . . ?
N1 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N1 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
F4 C16 C11 119.6(3) . . ?
F4 C16 C15 116.8(3) . . ?
C11 C16 C15 123.6(3) . . ?
C34 C33 C32 110.1(3) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
N1 C35 C34 108.9(3) . . ?
N1 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
N1 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
F1 C12 C13 116.8(3) . . ?
F1 C12 C11 119.7(3) . . ?
C13 C12 C11 123.5(3) . . ?
C15 C14 C13 113.8(3) . . ?
C15 C14 N1 127.3(3) . . ?
C13 C14 N1 118.9(3) . . ?
C24 N2 C41 120.0(3) . . ?
C24 N2 C45 117.6(3) . . ?
C41 N2 C45 114.1(3) . . ?
F8 C22 C23 117.2(3) . . ?
F8 C22 C21 119.8(3) . . ?
C23 C22 C21 123.1(3) . . ?
C1 C2 C3 127.9(3) . . ?
C1 C2 Pt 73.11(19) . . ?
C3 C2 Pt 105.4(2) . . ?
C1 C2 H6 113.8 . . ?
C3 C2 H6 113.8 . . ?
Pt C2 H6 113.8 . . ?
F6 C25 C26 118.9(3) . . ?
F6 C25 C24 118.5(3) . . ?
C26 C25 C24 122.6(3) . . ?
C26 C21 C22 114.1(3) . . ?
C26 C21 Pt 121.4(2) . . ?
C22 C21 Pt 124.6(2) . . ?
C6 C5 C4 125.8(3) . . ?
C6 C5 Pt 71.74(18) . . ?
C4 C5 Pt 110.7(2) . . ?
C6 C5 H1 113.7 . . ?
C4 C5 H1 113.7 . . ?
Pt C5 H1 113.7 . . ?
F5 C26 C25 116.8(3) . . ?
F5 C26 C21 119.6(3) . . ?
C25 C26 C21 123.6(3) . . ?
F7 C23 C22 117.8(3) . . ?
F7 C23 C24 119.4(3) . . ?
C22 C23 C24 122.8(3) . . ?
C23 C24 N2 126.4(3) . . ?
C23 C24 C25 113.9(3) . . ?
N2 C24 C25 119.6(3) . . ?
C5 C6 C7 126.5(3) . . ?
C5 C6 Pt 72.49(18) . . ?
C7 C6 Pt 106.6(2) . . ?
C5 C6 H2 114.1 . . ?
C7 C6 H2 114.1 . . ?
Pt C6 H2 114.1 . . ?
C6 C7 C8 114.1(3) . . ?
C6 C7 H3A 108.7 . . ?
C8 C7 H3A 108.7 . . ?
C6 C7 H3B 108.7 . . ?
C8 C7 H3B 108.7 . . ?
H3A C7 H3B 107.6 . . ?
N2 C45 C44 110.8(3) . . ?
N2 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C2 C1 C8 125.0(3) . . ?
C2 C1 Pt 71.29(18) . . ?
C8 C1 Pt 110.4(2) . . ?
C2 C1 H5 114.1 . . ?
C8 C1 H5 114.1 . . ?
Pt C1 H5 114.1 . . ?
C2 C3 C4 114.7(3) . . ?
C2 C3 H7A 108.6 . . ?
C4 C3 H7A 108.6 . . ?
C2 C3 H7B 108.6 . . ?
C4 C3 H7B 108.6 . . ?
H7A C3 H7B 107.6 . . ?
C45 C44 C43 110.9(3) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C1 C8 C7 113.7(3) . . ?
C1 C8 H4A 108.8 . . ?
C7 C8 H4A 108.8 . . ?
C1 C8 H4B 108.8 . . ?
C7 C8 H4B 108.8 . . ?
H4A C8 H4B 107.7 . . ?
C5 C4 C3 112.5(3) . . ?
C5 C4 H8A 109.1 . . ?
C3 C4 H8A 109.1 . . ?
C5 C4 H8B 109.1 . . ?
C3 C4 H8B 109.1 . . ?
H8A C4 H8B 107.8 . . ?
N2 C41 C42 110.4(3) . . ?
N2 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N2 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C42 C43 C44 110.4(3) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C41 C42 C43 110.9(3) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O50 C50 C51 121.5(4) . . ?
O50 C50 C52 120.9(4) . . ?
C51 C50 C52 117.6(4) . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.106

