# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_Si42_100K_sadc2c_a
_database_code_depnum_ccdc_archive 'CCDC 2300665'
loop_
_audit_author_name
_audit_author_address
'Jutta Koesters'
;University of Muenster
Germany
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 F4 N5 O2 Pd0.51 Pt0.49'
_chemical_formula_weight         765.15

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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      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                   33.6105(6)
_cell_length_b                   13.3921(2)
_cell_length_c                   13.4561(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.0890(10)
_cell_angle_gamma                90
_cell_volume                     5819.56(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    75041
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      31.0

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             3052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    2.741
_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo Genix 3D VHF'
_diffrn_measurement_device_type  Pilatus100K
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71719
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_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             6944
_reflns_number_gt                5944
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0991P)²+9.7685P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00100(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6944
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_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
Pt1 Pt 0.48329(3) 0.70529(7) 0.36155(6) 0.0322(5) Uani 0.486(6) 1 d . . P A 1
Pd1 Pd 0.48332(4) 0.70561(16) 0.36133(14) 0.0368(11) Uani 0.514(6) 1 d . . P A
2
N1 N 0.58299(13) 0.7398(3) 0.4734(3) 0.0365(8) Uani 1 1 d . . . . .
C2 C 0.62625(15) 0.7565(3) 0.5281(3) 0.0365(9) Uani 1 1 d . . . . .
C3 C 0.63767(16) 0.7738(3) 0.6340(4) 0.0386(9) Uani 1 1 d . . . . .
H3 H 0.617475 0.772245 0.671335 0.046 Uiso 1 1 calc R U . . .
C4 C 0.67883(17) 0.7933(3) 0.6848(4) 0.0404(10) Uani 1 1 d . . . . .
H4 H 0.686647 0.804094 0.757428 0.049 Uiso 1 1 calc R U . . .
C5 C 0.70907(16) 0.7975(3) 0.6314(4) 0.0397(10) Uani 1 1 d . . . . .
C6 C 0.69655(16) 0.7788(4) 0.5248(4) 0.0420(10) Uani 1 1 d . . . . .
H6 H 0.716584 0.779811 0.486985 0.050 Uiso 1 1 calc R U . . .
C7 C 0.65573(16) 0.7587(3) 0.4736(4) 0.0397(9) Uani 1 1 d . . . . .
H7 H 0.647850 0.746519 0.401246 0.048 Uiso 1 1 calc R U . . .
C8 C 0.75350(16) 0.8233(4) 0.6856(4) 0.0445(10) Uani 1 1 d . . . . .
H8A H 0.771453 0.766472 0.678961 0.053 Uiso 1 1 calc R U . . .
H8AB H 0.756380 0.833433 0.760139 0.053 Uiso 1 1 calc R U . . .
C9 C 0.76821(16) 0.9174(4) 0.6416(4) 0.0461(11) Uani 1 1 d . . . . .
H9A H 0.798564 0.923889 0.670555 0.055 Uiso 1 1 calc R U . . .
H9AB H 0.762257 0.910449 0.565595 0.055 Uiso 1 1 calc R U . . .
C10 C 0.74735(18) 1.0118(4) 0.6660(4) 0.0483(11) Uani 1 1 d . . . . .
H10A H 0.758323 1.026535 0.740736 0.058 Uiso 1 1 calc R U . . .
H10B H 0.717290 0.998932 0.651947 0.058 Uiso 1 1 calc R U . . .
C11 C 0.75349(19) 1.1042(4) 0.6044(5) 0.0541(13) Uani 1 1 d . . . . .
H11A H 0.783541 1.114468 0.614996 0.065 Uiso 1 1 calc R U . . .
H11B H 0.742658 1.163313 0.632588 0.065 Uiso 1 1 calc R U . . .
C12 C 0.73232(19) 1.0979(5) 0.4878(5) 0.0576(14) Uani 1 1 d . . . . .
H12A H 0.739228 1.158496 0.453782 0.069 Uiso 1 1 calc R U . . .
H12B H 0.743351 1.039473 0.458927 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6856(2) 1.0886(7) 0.4629(6) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.673770 1.082195 0.387913 0.128 Uiso 1 1 calc R U . . .
H13B H 0.674265 1.148291 0.487330 0.128 Uiso 1 1 calc R U . . .
H13C H 0.678513 1.029442 0.497301 0.128 Uiso 1 1 calc R U . . .
C20 C 0.57089(14) 0.6391(3) 0.4630(3) 0.0334(8) Uani 1 1 d . . . . .
C21 C 0.60178(14) 0.5672(3) 0.5050(3) 0.0350(8) Uani 1 1 d . . . . .
H21 H 0.629111 0.587535 0.540491 0.042 Uiso 1 1 calc R U . . .
C22 C 0.59177(15) 0.4678(3) 0.4939(3) 0.0376(9) Uani 1 1 d . . . . .
C23 C 0.55143(14) 0.4382(3) 0.4429(3) 0.0351(9) Uani 1 1 d . . . . .
H23 H 0.544276 0.369441 0.435388 0.042 Uiso 1 1 calc R U . . .
C24 C 0.52217(14) 0.5109(3) 0.4036(3) 0.0336(9) Uani 1 1 d . . . . .
N25 N 0.53260(12) 0.6111(3) 0.4137(3) 0.0325(7) Uani 1 1 d . . . . .
O26 O 0.61864(10) 0.3927(2) 0.5289(3) 0.0391(7) Uani 1 1 d . . . . .
C27 C 0.66079(16) 0.4179(4) 0.5760(4) 0.0460(11) Uani 1 1 d . . . . .
H27A H 0.671632 0.455921 0.527008 0.069 Uiso 1 1 calc R U . . .
H27B H 0.677042 0.356669 0.595702 0.069 Uiso 1 1 calc R U . . .
H27C H 0.662732 0.458438 0.637816 0.069 Uiso 1 1 calc R U . . .
C30 C 0.56066(14) 0.8289(3) 0.4404(3) 0.0342(8) Uani 1 1 d . . . . .
C31 C 0.58366(15) 0.9179(3) 0.4503(3) 0.0370(9) Uani 1 1 d . . . . .
H31 H 0.612986 0.917075 0.476105 0.044 Uiso 1 1 calc R U . . .
C32 C 0.56247(16) 1.0067(3) 0.4213(3) 0.0382(9) Uani 1 1 d . . . . .
C33 C 0.51989(14) 1.0083(3) 0.3852(3) 0.0356(9) Uani 1 1 d . . . . .
H33 H 0.505368 1.069552 0.367771 0.043 Uiso 1 1 calc R U . . .
C34 C 0.49871(15) 0.9180(3) 0.3750(3) 0.0331(8) Uani 1 1 d . . . . .
N35 N 0.51966(12) 0.8294(3) 0.4023(3) 0.0339(8) Uani 1 1 d . . . . .
O36 O 0.58702(11) 1.0879(2) 0.4330(3) 0.0436(8) Uani 1 1 d . . . . .
C37 C 0.56763(17) 1.1822(3) 0.4037(4) 0.0430(10) Uani 1 1 d . . . . .
H37A H 0.552259 1.180660 0.330242 0.065 Uiso 1 1 calc R U . . .
H37B H 0.588793 1.234528 0.415384 0.065 Uiso 1 1 calc R U . . .
H37C H 0.548495 1.196152 0.445216 0.065 Uiso 1 1 calc R U . . .
C40 C 0.47880(14) 0.4920(3) 0.3481(3) 0.0343(9) Uani 1 1 d . . . . .
C41 C 0.46062(15) 0.3992(3) 0.3209(3) 0.0365(9) Uani 1 1 d . . . . .
N42 N 0.42263(12) 0.3810(3) 0.2693(3) 0.0360(8) Uani 1 1 d . . . . .
C43 C 0.39990(15) 0.4614(3) 0.2393(3) 0.0371(9) Uani 1 1 d . . . . .
C44 C 0.41258(15) 0.5589(3) 0.2589(3) 0.0383(9) Uani 1 1 d . . . . .
H44 H 0.394020 0.612343 0.233004 0.046 Uiso 1 1 calc R U . . .
C45 C 0.45265(15) 0.5778(3) 0.3167(3) 0.0343(8) Uani 1 1 d . . . . .
F46 F 0.48356(9) 0.3154(2) 0.3498(2) 0.0409(6) Uani 1 1 d . . . . .
F47 F 0.36060(9) 0.4424(2) 0.1840(2) 0.0436(6) Uani 1 1 d . . . . .
C50 C 0.45417(15) 0.9057(3) 0.3395(3) 0.0358(9) Uani 1 1 d . . . . .
C51 C 0.42485(16) 0.9827(3) 0.3189(4) 0.0388(9) Uani 1 1 d . . . . .
N52 N 0.38455(14) 0.9741(3) 0.2944(3) 0.0422(9) Uani 1 1 d . . . . .
C53 C 0.37113(15) 0.8812(4) 0.2912(4) 0.0405(9) Uani 1 1 d . . . . .
C54 C 0.39557(16) 0.7961(3) 0.3078(4) 0.0376(10) Uani 1 1 d . . . . .
H54 H 0.383435 0.731712 0.304517 0.045 Uiso 1 1 calc R U . . .
C55 C 0.43766(15) 0.8071(3) 0.3292(3) 0.0342(9) Uani 1 1 d . . . . .
F56 F 0.43771(9) 1.0787(2) 0.3240(2) 0.0433(6) Uani 1 1 d . . . . .
F57 F 0.32983(9) 0.8715(2) 0.2678(3) 0.0512(7) 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
Pt1 C45 1.998(4) . ?
Pt1 C55 2.007(4) . ?
Pt1 N25 2.046(4) . ?
Pt1 N35 2.047(4) . ?
Pd1 C45 2.002(5) . ?
Pd1 C55 2.005(5) . ?
Pd1 N35 2.043(4) . ?
Pd1 N25 2.048(4) . ?
N1 C20 1.405(5) . ?
N1 C30 1.414(6) . ?
N1 C2 1.454(6) . ?
C2 C7 1.387(7) . ?
C2 C3 1.388(6) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(7) . ?
C5 C8 1.509(7) . ?
C6 C7 1.380(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.532(7) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.525(7) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.534(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.536(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 N25 1.328(6) . ?
C20 C21 1.414(6) . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 O26 1.346(6) . ?
C22 C23 1.397(7) . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 N25 1.385(5) . ?
C24 C40 1.464(6) . ?
O26 C27 1.423(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 N35 1.330(6) . ?
C30 C31 1.407(6) . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 O36 1.347(6) . ?
C32 C33 1.378(7) . ?
C33 C34 1.391(6) . ?
C33 H33 0.9500 . ?
C34 N35 1.376(6) . ?
C34 C50 1.449(7) . ?
O36 C37 1.426(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C41 1.389(6) . ?
C40 C45 1.437(6) . ?
C41 N42 1.296(6) . ?
C41 F46 1.356(5) . ?
N42 C43 1.317(6) . ?
C43 F47 1.348(5) . ?
C43 C44 1.377(6) . ?
C44 C45 1.379(7) . ?
C44 H44 0.9500 . ?
C50 C51 1.400(7) . ?
C50 C55 1.424(6) . ?
C51 N52 1.307(7) . ?
C51 F56 1.353(5) . ?
N52 C53 1.319(6) . ?
C53 F57 1.342(6) . ?
C53 C54 1.386(6) . ?
C54 C55 1.371(7) . ?
C54 H54 0.9500 . ?

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
C45 Pt1 C55 102.46(19) . . ?
C45 Pt1 N25 82.98(17) . . ?
C55 Pt1 N25 172.13(17) . . ?
C45 Pt1 N35 173.93(17) . . ?
C55 Pt1 N35 82.54(18) . . ?
N25 Pt1 N35 92.40(15) . . ?
C45 Pd1 C55 102.4(2) . . ?
C45 Pd1 N35 174.0(2) . . ?
C55 Pd1 N35 82.7(2) . . ?
C45 Pd1 N25 82.83(18) . . ?
C55 Pd1 N25 172.1(2) . . ?
N35 Pd1 N25 92.44(16) . . ?
C20 N1 C30 131.7(4) . . ?
C20 N1 C2 114.8(4) . . ?
C30 N1 C2 113.5(4) . . ?
C7 C2 C3 120.3(5) . . ?
C7 C2 N1 119.7(4) . . ?
C3 C2 N1 119.9(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.6(5) . . ?
C4 C5 C8 121.5(5) . . ?
C6 C5 C8 120.8(5) . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C5 C8 C9 112.5(4) . . ?
C5 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C5 C8 H8AB 109.1 . . ?
C9 C8 H8AB 109.1 . . ?
H8A C8 H8AB 107.8 . . ?
C10 C9 C8 112.4(4) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
C8 C9 H9AB 109.1 . . ?
H9A C9 H9AB 107.8 . . ?
C9 C10 C11 114.4(5) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 114.5(5) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 112.8(6) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
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 . . ?
N25 C20 N1 122.3(4) . . ?
N25 C20 C21 120.7(4) . . ?
N1 C20 C21 117.0(4) . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
O26 C22 C21 124.5(4) . . ?
O26 C22 C23 115.2(4) . . ?
C21 C22 C23 120.3(4) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 N25 120.8(4) . . ?
C23 C24 C40 125.3(4) . . ?
N25 C24 C40 114.0(4) . . ?
C20 N25 C24 120.4(4) . . ?
C20 N25 Pt1 125.3(3) . . ?
C24 N25 Pt1 113.9(3) . . ?
C20 N25 Pd1 125.2(3) . . ?
C24 N25 Pd1 114.0(3) . . ?
C22 O26 C27 117.8(4) . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N35 C30 C31 121.0(4) . . ?
N35 C30 N1 121.9(4) . . ?
C31 C30 N1 117.1(4) . . ?
C32 C31 C30 118.3(4) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
O36 C32 C33 124.9(4) . . ?
O36 C32 C31 114.2(4) . . ?
C33 C32 C31 121.0(4) . . ?
C32 C33 C34 118.3(4) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N35 C34 C33 120.9(4) . . ?
N35 C34 C50 113.3(4) . . ?
C33 C34 C50 125.8(4) . . ?
C30 N35 C34 120.4(4) . . ?
C30 N35 Pd1 125.3(3) . . ?
C34 N35 Pd1 113.8(3) . . ?
C30 N35 Pt1 125.2(3) . . ?
C34 N35 Pt1 113.9(3) . . ?
C32 O36 C37 117.6(4) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C40 C45 116.7(4) . . ?
C41 C40 C24 126.3(4) . . ?
C45 C40 C24 117.0(4) . . ?
N42 C41 F46 113.3(4) . . ?
N42 C41 C40 127.3(4) . . ?
F46 C41 C40 119.4(4) . . ?
C41 N42 C43 114.4(4) . . ?
N42 C43 F47 114.4(4) . . ?
N42 C43 C44 126.4(4) . . ?
F47 C43 C44 119.2(4) . . ?
C43 C44 C45 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C40 116.1(4) . . ?
C44 C45 Pt1 131.9(3) . . ?
C40 C45 Pt1 111.8(3) . . ?
C44 C45 Pd1 131.9(3) . . ?
C40 C45 Pd1 111.9(3) . . ?
C51 C50 C55 115.5(4) . . ?
C51 C50 C34 126.0(4) . . ?
C55 C50 C34 118.5(4) . . ?
N52 C51 F56 113.0(4) . . ?
N52 C51 C50 127.5(4) . . ?
F56 C51 C50 119.5(4) . . ?
C51 N52 C53 114.3(4) . . ?
N52 C53 F57 114.9(4) . . ?
N52 C53 C54 126.0(5) . . ?
F57 C53 C54 119.1(4) . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C50 118.1(4) . . ?
C54 C55 Pd1 131.0(3) . . ?
C50 C55 Pd1 110.7(3) . . ?
C54 C55 Pt1 130.9(3) . . ?
C50 C55 Pt1 110.8(3) . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.194



####################################################################### 
# 
# 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_SjS3_c2c_a
_database_code_depnum_ccdc_archive 'CCDC 2303662'
loop_
_audit_author_name
_audit_author_address
'Jutta Koesters'
;University of Muenster
Germany
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_vrf_PLAT973_SjS3_c2c_a          
;
PROBLEM: Check Calcd Positive Resid. Density on Pd1 2.10 eA-3
RESPONSE: ...The high electron density close to Pd1 is attributed to Fourier 
truncation errors associated with the presence of heavy atoms (here:Pd)

;
_vrf_PLAT971_SjS3_c2c_a          
;
PROBLEM: Check Calcd Resid. Dens. 0.90Ang From Pd1 2.90 eA-3
RESPONSE: ...The high electron density close to Pd1 is attributed to Fourier 
truncation errors associated with the presence of heavy atoms (here:Pd)

;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 F4 N5 O2 Pd0.73 Pt0.27'
_chemical_formula_weight         746.19

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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      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                   33.5939(16)
_cell_length_b                   13.4092(6)
_cell_length_c                   13.4299(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.123(4)
_cell_angle_gamma                90
_cell_volume                     5811.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20553
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.865

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             2998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    1.849
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9202
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo Genix 3D VHF'
_diffrn_measurement_device_type  Pilatus100K
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34315
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6931
_reflns_number_gt                4394
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1421P)²+18.5850P] 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         6931
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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 0.4826(6) 0.7057(12) 0.3609(12) 0.0495(4) Uani 0.728(8) 1 d . . P A 1
Pt1 Pt 0.4842(8) 0.7045(16) 0.3629(17) 0.0495(4) Uani 0.272(8) 1 d . . P A 2
N1 N 0.5830(3) 0.7399(5) 0.4741(6) 0.0536(17) Uani 1 1 d . . . . .
C2 C 0.6261(3) 0.7559(6) 0.5277(7) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.6380(3) 0.7732(6) 0.6339(7) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.617949 0.771117 0.671741 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6787(3) 0.7931(6) 0.6839(7) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.686458 0.804282 0.756640 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7091(3) 0.7975(6) 0.6306(7) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.6961(3) 0.7801(6) 0.5240(7) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.715774 0.783199 0.485161 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6560(3) 0.7587(6) 0.4743(7) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.648243 0.745448 0.401940 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7536(3) 0.8230(7) 0.6856(7) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.771604 0.766222 0.679049 0.074 Uiso 1 1 calc R U . . .
H8AB H 0.756403 0.832920 0.760303 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7685(3) 0.9169(7) 0.6421(7) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.762958 0.909685 0.566101 0.072 Uiso 1 1 calc R U . . .
H9AB H 0.798802 0.923557 0.672114 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7533(4) 1.1038(7) 0.6041(9) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.783387 1.113916 0.614440 0.087 Uiso 1 1 calc R U . . .
H11B H 0.742596 1.163038 0.632398 0.087 Uiso 1 1 calc R U . . .
C10 C 0.7472(4) 1.0124(7) 0.6654(8) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.717092 0.999292 0.650626 0.077 Uiso 1 1 calc R U . . .
H10B H 0.757860 1.027466 0.740233 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6860(4) 1.0872(12) 0.4623(11) 0.101(4) Uani 1 1 d . . . . .
H13A H 0.674290 1.082451 0.387053 0.152 Uiso 1 1 calc R U . . .
H13B H 0.674458 1.145573 0.488300 0.152 Uiso 1 1 calc R U . . .
H13C H 0.679082 1.026803 0.495167 0.152 Uiso 1 1 calc R U . . .
C12 C 0.7320(4) 1.0973(8) 0.4875(8) 0.074(3) Uani 1 1 d . . . . .
H12A H 0.738647 1.158045 0.453422 0.089 Uiso 1 1 calc R U . . .
H12B H 0.743228 1.039326 0.458625 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5610(3) 0.8291(6) 0.4404(7) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.5835(3) 0.9177(6) 0.4497(6) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.612863 0.917524 0.475144 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5618(3) 1.0069(6) 0.4206(7) 0.058(2) Uani 1 1 d . . . . .
C23 C 0.5199(3) 1.0088(6) 0.3838(6) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.505499 1.069827 0.363870 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4986(3) 0.9187(6) 0.3763(6) 0.053(2) Uani 1 1 d . . . . .
N25 N 0.5202(2) 0.8305(5) 0.4036(5) 0.0489(16) Uani 1 1 d . . . . .
O26 O 0.5872(2) 1.0879(4) 0.4331(5) 0.0603(16) Uani 1 1 d . . . . .
C27 C 0.5673(4) 1.1826(6) 0.4025(8) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.588329 1.235278 0.414167 0.093 Uiso 1 1 calc R U . . .
H27B H 0.548022 1.196385 0.443698 0.093 Uiso 1 1 calc R U . . .
H27C H 0.552089 1.180456 0.328833 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5715(3) 0.6388(6) 0.4621(7) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.6018(3) 0.5671(6) 0.5046(6) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.629113 0.587028 0.540655 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5916(3) 0.4679(6) 0.4937(7) 0.053(2) Uani 1 1 d . . . . .
C33 C 0.5513(3) 0.4393(6) 0.4430(6) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.544135 0.370656 0.435840 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5222(3) 0.5101(5) 0.4035(6) 0.049(2) Uani 1 1 d . . . . .
N35 N 0.5330(2) 0.6113(5) 0.4148(5) 0.0504(16) Uani 1 1 d . . . . .
O36 O 0.6187(2) 0.3919(4) 0.5292(4) 0.0542(14) Uani 1 1 d . . . . .
C37 C 0.6607(3) 0.4174(7) 0.5760(8) 0.063(2) Uani 1 1 d . . . . .
H37A H 0.677058 0.356411 0.595580 0.095 Uiso 1 1 calc R U . . .
H37B H 0.662638 0.457854 0.637910 0.095 Uiso 1 1 calc R U . . .
H37C H 0.671387 0.455553 0.526717 0.095 Uiso 1 1 calc R U . . .
C40 C 0.4537(3) 0.9071(6) 0.3390(6) 0.052(2) Uani 1 1 d . . . . .
C41 C 0.4247(4) 0.9820(6) 0.3196(7) 0.059(2) Uani 1 1 d . . . . .
N42 N 0.3847(3) 0.9732(5) 0.2955(6) 0.0558(18) Uani 1 1 d . . . . .
C43 C 0.3712(3) 0.8804(7) 0.2914(7) 0.061(2) Uani 1 1 d . . . . .
C44 C 0.3956(3) 0.7959(6) 0.3080(6) 0.055(2) Uani 1 1 d . . . . .
H44 H 0.383537 0.731520 0.305302 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4376(3) 0.8068(6) 0.3283(7) 0.055(2) Uani 1 1 d . . . . .
F46 F 0.43756(18) 1.0788(3) 0.3240(4) 0.0611(14) Uani 1 1 d . . . . .
F47 F 0.32969(19) 0.8714(4) 0.2683(5) 0.0684(15) Uani 1 1 d . . . . .
C50 C 0.4788(3) 0.4909(6) 0.3475(6) 0.058(3) Uani 1 1 d . . . . .
C51 C 0.4605(3) 0.3987(6) 0.3208(6) 0.052(2) Uani 1 1 d . . . . .
N52 N 0.4226(3) 0.3815(5) 0.2691(5) 0.0543(17) Uani 1 1 d . . . . .
C53 C 0.3994(3) 0.4604(6) 0.2384(7) 0.055(2) Uani 1 1 d . . . . .
C54 C 0.4125(3) 0.5596(6) 0.2582(6) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.394288 0.613608 0.232116 0.066 Uiso 1 1 calc R U . . .
C55 C 0.4519(3) 0.5757(6) 0.3154(6) 0.053(2) Uani 1 1 d . . . . .
F56 F 0.48393(18) 0.3152(4) 0.3499(4) 0.0599(14) Uani 1 1 d . . . . .
F57 F 0.36056(17) 0.4424(4) 0.1844(4) 0.0602(13) 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
Pd1 C45 1.986(19) . ?
Pd1 C55 2.032(18) . ?
Pd1 N35 2.077(18) . ?
Pd1 N25 2.079(18) . ?
Pt1 N35 2.03(2) . ?
Pt1 C45 2.03(3) . ?
Pt1 C55 2.04(2) . ?
Pt1 N25 2.06(2) . ?
N1 C30 1.407(10) . ?
N1 C20 1.413(11) . ?
N1 C2 1.441(12) . ?
C2 C7 1.386(13) . ?
C2 C3 1.389(12) . ?
C3 C4 1.372(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(13) . ?
C5 C8 1.512(15) . ?
C6 C7 1.358(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.530(13) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.540(13) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C11 C10 1.523(13) . ?
C11 C12 1.533(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 C12 1.492(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 N25 1.321(12) . ?
C20 C21 1.395(12) . ?
C21 C22 1.397(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(14) . ?
C22 O26 1.363(11) . ?
C23 C24 1.395(12) . ?
C23 H23 0.9500 . ?
C24 N25 1.383(10) . ?
C24 C40 1.457(15) . ?
O26 C27 1.440(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 N35 1.325(12) . ?
C30 C31 1.400(12) . ?
C31 C32 1.372(11) . ?
C31 H31 0.9500 . ?
C32 O36 1.361(11) . ?
C32 C33 1.388(13) . ?
C33 C34 1.361(12) . ?
C33 H33 0.9500 . ?
C34 N35 1.401(10) . ?
C34 C50 1.464(13) . ?
O36 C37 1.418(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C41 1.373(13) . ?
C40 C45 1.443(11) . ?
C41 N42 1.297(13) . ?
C41 F46 1.363(9) . ?
N42 C43 1.321(11) . ?
C43 F47 1.348(12) . ?
C43 C44 1.381(13) . ?
C44 C45 1.368(14) . ?
C44 H44 0.9500 . ?
C50 C51 1.384(12) . ?
C50 C55 1.443(12) . ?
C51 N52 1.291(12) . ?
C51 F56 1.361(9) . ?
N52 C53 1.310(11) . ?
C53 F57 1.329(11) . ?
C53 C54 1.403(11) . ?
C54 C55 1.350(13) . ?
C54 H54 0.9500 . ?

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
C45 Pd1 C55 103.1(9) . . ?
C45 Pd1 N35 171.8(9) . . ?
C55 Pd1 N35 83.0(7) . . ?
C45 Pd1 N25 83.1(7) . . ?
C55 Pd1 N25 173.0(11) . . ?
N35 Pd1 N25 91.2(8) . . ?
N35 Pt1 C45 172.8(13) . . ?
N35 Pt1 C55 84.0(9) . . ?
C45 Pt1 C55 101.0(11) . . ?
N35 Pt1 N25 93.1(10) . . ?
C45 Pt1 N25 82.3(9) . . ?
C55 Pt1 N25 175.1(15) . . ?
C30 N1 C20 132.5(8) . . ?
C30 N1 C2 114.0(7) . . ?
C20 N1 C2 113.4(7) . . ?
C7 C2 C3 118.9(9) . . ?
C7 C2 N1 121.0(8) . . ?
C3 C2 N1 120.0(9) . . ?
C4 C3 C2 119.9(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.7(9) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 116.8(9) . . ?
C6 C5 C8 121.7(9) . . ?
C4 C5 C8 121.5(8) . . ?
C7 C6 C5 121.7(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.9(9) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 C8 C9 112.4(8) . . ?
C5 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C5 C8 H8AB 109.1 . . ?
C9 C8 H8AB 109.1 . . ?
H8A C8 H8AB 107.8 . . ?
C8 C9 C10 112.8(8) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9AB 109.0 . . ?
C10 C9 H9AB 109.0 . . ?
H9A C9 H9AB 107.8 . . ?
C10 C11 C12 114.3(9) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C10 C9 114.8(8) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
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 . . ?
C13 C12 C11 113.4(10) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N25 C20 C21 120.0(8) . . ?
N25 C20 N1 121.9(8) . . ?
C21 C20 N1 118.1(9) . . ?
C20 C21 C22 118.5(9) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 O26 125.5(8) . . ?
C23 C22 C21 121.7(8) . . ?
O26 C22 C21 112.8(9) . . ?
C22 C23 C24 118.0(9) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
N25 C24 C23 120.0(9) . . ?
N25 C24 C40 114.7(7) . . ?
C23 C24 C40 125.3(8) . . ?
C20 N25 C24 121.8(7) . . ?
C20 N25 Pt1 124.0(9) . . ?
C24 N25 Pt1 113.7(9) . . ?
C20 N25 Pd1 125.4(7) . . ?
C24 N25 Pd1 112.3(8) . . ?
C22 O26 C27 116.3(8) . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N35 C30 C31 120.4(8) . . ?
N35 C30 N1 121.6(8) . . ?
C31 C30 N1 117.9(8) . . ?
C32 C31 C30 119.4(9) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
O36 C32 C31 124.4(9) . . ?
O36 C32 C33 115.6(7) . . ?
C31 C32 C33 120.0(9) . . ?
C34 C33 C32 119.7(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 N35 119.7(8) . . ?
C33 C34 C50 125.6(7) . . ?
N35 C34 C50 114.6(7) . . ?
C30 N35 C34 120.7(7) . . ?
C30 N35 Pt1 125.6(9) . . ?
C34 N35 Pt1 113.5(9) . . ?
C30 N35 Pd1 126.1(7) . . ?
C34 N35 Pd1 113.0(8) . . ?
C32 O36 C37 117.5(7) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C40 C45 115.9(9) . . ?
C41 C40 C24 126.8(8) . . ?
C45 C40 C24 117.2(7) . . ?
N42 C41 F46 113.0(9) . . ?
N42 C41 C40 127.7(8) . . ?
F46 C41 C40 119.3(9) . . ?
C41 N42 C43 114.6(9) . . ?
N42 C43 F47 114.6(9) . . ?
N42 C43 C44 125.8(10) . . ?
F47 C43 C44 119.6(8) . . ?
C45 C44 C43 118.5(9) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C40 117.2(8) . . ?
C44 C45 Pd1 130.6(8) . . ?
C40 C45 Pd1 111.9(9) . . ?
C44 C45 Pt1 131.2(9) . . ?
C40 C45 Pt1 111.2(10) . . ?
C51 C50 C55 115.4(9) . . ?
C51 C50 C34 126.7(8) . . ?
C55 C50 C34 117.8(7) . . ?
N52 C51 F56 114.4(7) . . ?
N52 C51 C50 126.9(8) . . ?
F56 C51 C50 118.7(8) . . ?
C51 N52 C53 115.8(8) . . ?
N52 C53 F57 115.6(7) . . ?
N52 C53 C54 125.4(9) . . ?
F57 C53 C54 119.0(8) . . ?
C55 C54 C53 117.7(8) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
C54 C55 C50 118.6(7) . . ?
C54 C55 Pd1 130.1(8) . . ?
C50 C55 Pd1 111.2(8) . . ?
C54 C55 Pt1 131.6(9) . . ?
C50 C55 Pt1 109.7(9) . . ?

_refine_diff_density_max         2.878
_refine_diff_density_min         -2.323
_refine_diff_density_rms         0.165



####################################################################### 
# 
# 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_SjS2_c2cabs_a
_database_code_depnum_ccdc_archive 'CCDC 2303661'
loop_
_audit_author_name
_audit_author_address
'Jutta Koesters'
;University of Muenster
Germany
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_vrf_PLAT971_SjS2_c2cabs_a       
;
PROBLEM: Check Calcd Resid. Dens. 0.94Ang From Pt1 3.59 eA-3
RESPONSE: ...The high electron density close to Pt1 is attributed to Fourier 
truncation  errors associated with the presence of heavy atoms (here:Pt)
;
_vrf_PLAT973_SjS2_c2cabs_a       
;
PROBLEM: Check Calcd Positive Resid. Density on Pt1 2.90 eA-3
RESPONSE: ...The high electron density close to Pt1 is attributed to Fourier 
truncation errors associated with the presence of heavy atoms (here:Pt)
;
_vrf_PLAT972_SjS2_c2cabs_a       
;
PROBLEM: Check Calcd Resid. Dens. 0.58Ang From Pd1 -3.43 eA-3
RESPONSE: ...The high electron density close to Pd1 is attributed to Fourier 
truncation  errors associated with the presence of heavy atoms (here:Pd)
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 F4 N5 O2 Pd0.27 Pt0.73'
_chemical_formula_weight         787.10

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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      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                   33.6117(11)
_cell_length_b                   13.4013(5)
_cell_length_c                   13.4173(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.988(3)
_cell_angle_gamma                90
_cell_volume                     5809.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24293
_cell_measurement_theta_min      2.1505
_cell_measurement_theta_max      30.34

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             3116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    3.783
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo Genix 3D VHF'
_diffrn_measurement_device_type  Pilatus100K
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31364
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         27.871
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6923
_reflns_number_gt                5206
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1574P)²+8.1427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_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         6923
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.2116
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_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
Pt1 Pt 0.51627(15) 0.7062(4) 0.6384(4) 0.0393(3) Uani 0.734(11) 1 d . . P A 1
Pd1 Pd 0.5192(9) 0.701(2) 0.640(2) 0.0393(3) Uani 0.266(11) 1 d . . P A 2
N1 N 0.4172(3) 0.7394(5) 0.5263(6) 0.0457(17) Uani 1 1 d . . . . .
C2 C 0.3740(3) 0.7559(6) 0.4725(7) 0.0442(19) Uani 1 1 d . . . . .
C3 C 0.3441(3) 0.7590(7) 0.5265(8) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.351895 0.747672 0.599186 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3034(3) 0.7785(7) 0.4754(8) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.283422 0.779124 0.513537 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2907(3) 0.7974(6) 0.3686(8) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.3210(3) 0.7932(6) 0.3157(8) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.313355 0.803529 0.242848 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3623(3) 0.7741(6) 0.3671(7) 0.0450(19) Uani 1 1 d . . . . .
H7 H 0.382521 0.773584 0.329577 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2464(3) 0.8231(7) 0.3144(8) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.228526 0.766220 0.320805 0.065 Uiso 1 1 calc R U . . .
H8AB H 0.243669 0.833402 0.239684 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2315(3) 0.9170(7) 0.3584(8) 0.054(2) Uani 1 1 d . . . . .
H9A H 0.201153 0.923645 0.328786 0.064 Uiso 1 1 calc R U . . .
H9AB H 0.237158 0.910126 0.434495 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3143(4) 1.0869(12) 0.5374(12) 0.090(4) Uani 1 1 d . . . . .
H13A H 0.321113 1.025686 0.505651 0.135 Uiso 1 1 calc R U . . .
H13B H 0.325910 1.083329 0.612778 0.135 Uiso 1 1 calc R U . . .
H13C H 0.325917 1.144531 0.510365 0.135 Uiso 1 1 calc R U . . .
C12 C 0.2676(3) 1.0977(8) 0.5117(9) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.256248 1.040261 0.541224 0.074 Uiso 1 1 calc R U . . .
H12B H 0.261031 1.158996 0.545213 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2465(4) 1.1033(8) 0.3965(10) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.256982 1.162734 0.367941 0.076 Uiso 1 1 calc R U . . .
H11B H 0.216460 1.112919 0.386556 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2527(4) 1.0112(8) 0.3339(9) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.241840 1.026313 0.259062 0.072 Uiso 1 1 calc R U . . .
H10B H 0.282734 0.998026 0.348100 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4398(3) 0.8291(7) 0.5588(7) 0.0419(18) Uani 1 1 d . . . . .
C21 C 0.4164(3) 0.9182(6) 0.5494(7) 0.0436(19) Uani 1 1 d . . . . .
H21 H 0.387050 0.917493 0.523783 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4379(3) 1.0064(6) 0.5792(7) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.4802(3) 1.0082(5) 0.6161(6) 0.0406(19) Uani 1 1 d . . . . .
H23 H 0.494326 1.069709 0.635013 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5021(3) 0.9195(6) 0.6257(6) 0.0380(16) Uani 1 1 d . . . . .
N25 N 0.4801(2) 0.8297(5) 0.5977(6) 0.0400(16) Uani 1 1 d . . . . .
O26 O 0.4131(2) 1.0878(5) 0.5669(6) 0.0511(16) Uani 1 1 d . . . . .
C27 C 0.4326(3) 1.1819(6) 0.5958(9) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.452028 1.194985 0.554654 0.078 Uiso 1 1 calc R U . . .
H27B H 0.447622 1.180959 0.669585 0.078 Uiso 1 1 calc R U . . .
H27C H 0.411551 1.234572 0.582946 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4289(3) 0.6390(6) 0.5377(7) 0.0400(17) Uani 1 1 d . . . . .
C31 C 0.3980(3) 0.5663(6) 0.4958(7) 0.0401(17) Uani 1 1 d . . . . .
H31 H 0.370544 0.586107 0.461437 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4084(3) 0.4682(7) 0.5057(7) 0.0453(19) Uani 1 1 d . . . . .
C33 C 0.4486(3) 0.4386(6) 0.5583(6) 0.0414(18) Uani 1 1 d . . . . .
H33 H 0.455602 0.369886 0.566955 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4781(3) 0.5112(6) 0.5976(6) 0.0396(18) Uani 1 1 d . . . . .
N35 N 0.4674(2) 0.6104(5) 0.5863(5) 0.0363(14) Uani 1 1 d . . . . .
O36 O 0.38139(19) 0.3928(4) 0.4714(5) 0.0457(14) Uani 1 1 d . . . . .
C37 C 0.3393(3) 0.4185(7) 0.4241(8) 0.053(2) Uani 1 1 d . . . . .
H37A H 0.337591 0.461291 0.363872 0.079 Uiso 1 1 calc R U . . .
H37B H 0.328124 0.454169 0.474198 0.079 Uiso 1 1 calc R U . . .
H37C H 0.323152 0.357560 0.401688 0.079 Uiso 1 1 calc R U . . .
C40 C 0.5212(3) 0.4900(6) 0.6521(7) 0.044(2) Uani 1 1 d . . . . .
C41 C 0.5391(3) 0.3993(6) 0.6784(7) 0.0446(19) Uani 1 1 d . . . . .
N42 N 0.5775(2) 0.3808(5) 0.7316(6) 0.0423(15) Uani 1 1 d . . . . .
C43 C 0.6000(3) 0.4610(7) 0.7608(7) 0.0442(19) Uani 1 1 d . . . . .
C44 C 0.5871(3) 0.5595(6) 0.7400(7) 0.0435(18) Uani 1 1 d . . . . .
H44 H 0.605578 0.613236 0.765409 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5477(3) 0.5770(6) 0.6827(7) 0.0407(18) Uani 1 1 d . . . . .
F46 F 0.51654(15) 0.3150(4) 0.6504(4) 0.0480(13) Uani 1 1 d . . . . .
F47 F 0.63941(16) 0.4423(4) 0.8156(4) 0.0509(13) Uani 1 1 d . . . . .
C50 C 0.5453(3) 0.9079(6) 0.6613(7) 0.0433(19) Uani 1 1 d . . . . .
C51 C 0.5749(3) 0.9830(6) 0.6808(7) 0.0444(19) Uani 1 1 d . . . . .
N52 N 0.6157(2) 0.9741(6) 0.7063(6) 0.0477(17) Uani 1 1 d . . . . .
C53 C 0.6291(3) 0.8815(7) 0.7084(7) 0.0448(18) Uani 1 1 d . . . . .
C54 C 0.6041(3) 0.7961(6) 0.6918(8) 0.0428(19) Uani 1 1 d . . . . .
H54 H 0.615947 0.731486 0.693979 0.051 Uiso 1 1 calc R U . . .
C55 C 0.5628(3) 0.8078(5) 0.6725(7) 0.0382(18) Uani 1 1 d . . . . .
F56 F 0.56248(17) 1.0794(4) 0.6762(4) 0.0502(13) Uani 1 1 d . . . . .
F57 F 0.67007(17) 0.8711(4) 0.7316(5) 0.0582(15) 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
Pt1 C55 2.028(9) . ?
Pt1 C45 2.029(9) . ?
Pt1 N25 2.037(7) . ?
Pt1 N35 2.050(8) . ?
Pd1 C45 1.93(3) . ?
Pd1 C55 2.00(3) . ?
Pd1 N35 2.09(3) . ?
Pd1 N25 2.14(3) . ?
N1 C30 1.399(11) . ?
N1 C20 1.424(12) . ?
N1 C2 1.449(12) . ?
C2 C7 1.381(13) . ?
C2 C3 1.391(14) . ?
C3 C4 1.376(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(15) . ?
C5 C8 1.506(14) . ?
C6 C7 1.393(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.534(14) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.530(14) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C13 C12 1.517(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C11 1.514(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.539(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 N25 1.312(11) . ?
C20 C21 1.416(12) . ?
C21 C22 1.387(13) . ?
C21 H21 0.9500 . ?
C22 O26 1.355(11) . ?
C22 C23 1.371(13) . ?
C23 C24 1.387(11) . ?
C23 H23 0.9500 . ?
C24 C50 1.407(14) . ?
C24 N25 1.409(10) . ?
O26 C27 1.426(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 N35 1.336(11) . ?
C30 C31 1.421(11) . ?
C31 C32 1.357(12) . ?
C31 H31 0.9500 . ?
C32 O36 1.351(11) . ?
C32 C33 1.400(13) . ?
C33 C34 1.384(11) . ?
C33 H33 0.9500 . ?
C34 N35 1.375(10) . ?
C34 C40 1.459(12) . ?
O36 C37 1.425(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C41 1.360(12) . ?
C40 C45 1.457(13) . ?
C41 N42 1.315(11) . ?
C41 F46 1.355(10) . ?
N42 C43 1.311(12) . ?
C43 F47 1.350(10) . ?
C43 C44 1.392(11) . ?
C44 C45 1.357(13) . ?
C44 H44 0.9500 . ?
C50 C51 1.389(12) . ?
C50 C55 1.455(12) . ?
C51 N52 1.323(12) . ?
C51 F56 1.354(9) . ?
N52 C53 1.318(11) . ?
C53 F57 1.332(10) . ?
C53 C54 1.401(12) . ?
C54 C55 1.351(13) . ?
C54 H54 0.9500 . ?

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
C55 Pt1 C45 101.5(4) . . ?
C55 Pt1 N25 83.2(4) . . ?
C45 Pt1 N25 174.5(5) . . ?
C55 Pt1 N35 173.2(4) . . ?
C45 Pt1 N35 82.5(4) . . ?
N25 Pt1 N35 93.1(3) . . ?
C45 Pd1 C55 106.1(13) . . ?
C45 Pd1 N35 84.0(12) . . ?
C55 Pd1 N35 169.0(15) . . ?
C45 Pd1 N25 171.9(18) . . ?
C55 Pd1 N25 81.1(11) . . ?
N35 Pd1 N25 89.1(10) . . ?
C30 N1 C20 131.9(8) . . ?
C30 N1 C2 114.5(7) . . ?
C20 N1 C2 113.6(7) . . ?
C7 C2 C3 119.1(9) . . ?
C7 C2 N1 120.0(9) . . ?
C3 C2 N1 120.9(9) . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.6(10) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 117.0(9) . . ?
C6 C5 C8 121.8(9) . . ?
C4 C5 C8 121.2(9) . . ?
C7 C6 C5 121.6(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 C6 120.2(9) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 C8 C9 112.8(9) . . ?
C5 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C5 C8 H8AB 109.0 . . ?
C9 C8 H8AB 109.0 . . ?
H8A C8 H8AB 107.8 . . ?
C10 C9 C8 111.8(9) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9AB 109.2 . . ?
C8 C9 H9AB 109.2 . . ?
H9A C9 H9AB 107.9 . . ?
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 . . ?
C11 C12 C13 113.7(11) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C11 C10 115.0(9) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C9 C10 C11 113.7(9) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N25 C20 C21 121.2(8) . . ?
N25 C20 N1 122.2(8) . . ?
C21 C20 N1 116.6(8) . . ?
C22 C21 C20 117.4(8) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
O26 C22 C23 124.9(8) . . ?
O26 C22 C21 113.3(9) . . ?
C23 C22 C21 121.8(8) . . ?
C22 C23 C24 119.4(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C50 126.8(7) . . ?
C23 C24 N25 118.8(8) . . ?
C50 C24 N25 114.4(7) . . ?
C20 N25 C24 121.4(7) . . ?
C20 N25 Pt1 125.2(6) . . ?
C24 N25 Pt1 113.1(6) . . ?
C20 N25 Pd1 126.3(10) . . ?
C24 N25 Pd1 112.0(10) . . ?
C22 O26 C27 117.2(8) . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N35 C30 N1 122.4(7) . . ?
N35 C30 C31 120.0(7) . . ?
N1 C30 C31 117.6(8) . . ?
C32 C31 C30 119.1(8) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
O36 C32 C31 124.1(8) . . ?
O36 C32 C33 115.2(8) . . ?
C31 C32 C33 120.6(8) . . ?
C34 C33 C32 118.9(8) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N35 C34 C33 120.0(8) . . ?
N35 C34 C40 115.8(7) . . ?
C33 C34 C40 124.2(8) . . ?
C30 N35 C34 121.3(7) . . ?
C30 N35 Pt1 124.4(6) . . ?
C34 N35 Pt1 114.1(6) . . ?
C30 N35 Pd1 127.3(9) . . ?
C34 N35 Pd1 111.1(9) . . ?
C32 O36 C37 117.6(7) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C40 C45 116.7(8) . . ?
C41 C40 C34 127.7(8) . . ?
C45 C40 C34 115.6(7) . . ?
N42 C41 F46 112.6(7) . . ?
N42 C41 C40 127.5(8) . . ?
F46 C41 C40 119.9(8) . . ?
C43 N42 C41 114.0(7) . . ?
N42 C43 F47 114.1(7) . . ?
N42 C43 C44 126.6(8) . . ?
F47 C43 C44 119.3(8) . . ?
C45 C44 C43 118.6(8) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C40 116.6(7) . . ?
C44 C45 Pd1 130.1(11) . . ?
C40 C45 Pd1 113.2(11) . . ?
C44 C45 Pt1 131.5(7) . . ?
C40 C45 Pt1 111.8(6) . . ?
C51 C50 C24 127.1(8) . . ?
C51 C50 C55 113.6(8) . . ?
C24 C50 C55 119.1(7) . . ?
N52 C51 F56 112.5(7) . . ?
N52 C51 C50 128.4(8) . . ?
F56 C51 C50 119.1(8) . . ?
C53 N52 C51 114.5(8) . . ?
N52 C53 F57 115.4(7) . . ?
N52 C53 C54 125.3(8) . . ?
F57 C53 C54 119.2(8) . . ?
C55 C54 C53 118.5(8) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C50 119.4(7) . . ?
C54 C55 Pd1 127.6(9) . . ?
C50 C55 Pd1 112.6(9) . . ?
C54 C55 Pt1 130.8(6) . . ?
C50 C55 Pt1 109.4(6) . . ?

_refine_diff_density_max         3.633
_refine_diff_density_min         -3.486
_refine_diff_density_rms         0.238



