# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2097178'
loop_
_audit_author_name
_audit_author_address
'Daniel Herrera'
;Universitat Autonoma de Barcelona
Spain
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'bis(p-Miranphos)palladium(II) dichloride'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H32 Cl2 F12 O5 P2 Pd'
_chemical_formula_weight         1119.94

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3938(7)
_cell_length_b                   15.6175(8)
_cell_length_c                   20.4211(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.1070(10)
_cell_angle_gamma                90
_cell_volume                     4871.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5981
_cell_measurement_theta_min      2.195
_cell_measurement_theta_max      26.185

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   0.862
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, 2.05'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.13
_diffrn_reflns_number            38513
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.333
_diffrn_reflns_theta_max         28.804
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11872
_reflns_number_gt                8672
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0625P)²+2.6369P] 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         11872
_refine_ls_number_parameters     716
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.010
_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
O1S O -0.1138(3) 1.1025(2) 0.2190(2) 0.1492(18) Uani 1 1 d . . . . .
C1S C -0.1110(4) 1.1631(3) 0.2594(4) 0.118(2) Uani 1 1 d . . . . .
C3S C -0.1659(6) 1.1593(4) 0.3097(3) 0.170(3) Uani 1 1 d . . . . .
H1S H -0.1570 1.2094 0.3369 0.256 Uiso 1 1 calc R U . . .
H2S H -0.2259 1.1568 0.2902 0.256 Uiso 1 1 calc R U . . .
H3S H -0.1521 1.1092 0.3361 0.256 Uiso 1 1 calc R U . . .
C2S C -0.0717(5) 1.2440(4) 0.2421(5) 0.185(4) Uani 1 1 d . . . . .
H4S H -0.0738 1.2845 0.2772 0.277 Uiso 1 1 calc R U . . .
H5S H -0.0118 1.2345 0.2353 0.277 Uiso 1 1 calc R U . . .
H6S H -0.1036 1.2663 0.2023 0.277 Uiso 1 1 calc R U . . .
Pd1 Pd 0.35490(2) 0.96953(2) 0.22293(2) 0.04575(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38091(6) 1.09698(5) 0.17527(5) 0.0703(2) Uani 1 1 d . . . . .
Cl2 Cl 0.31582(6) 0.83555(5) 0.25636(6) 0.0823(3) Uani 1 1 d . . . . .
P1 P 0.49723(5) 0.91843(5) 0.21911(4) 0.04937(18) Uani 1 1 d . . . . .
C11 C 0.5708(2) 0.9830(2) 0.17656(17) 0.0563(8) Uani 1 1 d . . . . .
C12 C 0.6077(3) 0.9521(3) 0.1225(2) 0.0778(11) Uani 1 1 d . . . . .
H12 H 0.5968 0.8959 0.1087 0.093 Uiso 1 1 calc R U . . .
C13 C 0.6606(3) 1.0038(3) 0.0888(2) 0.0910(13) Uani 1 1 d . . . . .
H13 H 0.6849 0.9822 0.0527 0.109 Uiso 1 1 calc R U . . .
C14 C 0.6768(3) 1.0864(3) 0.1087(2) 0.0797(11) Uani 1 1 d D . . . .
C15 C 0.6418(3) 1.1185(2) 0.1617(2) 0.0769(11) Uani 1 1 d . . . . .
H15 H 0.6535 1.1747 0.1752 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5884(2) 1.0673(2) 0.19557(19) 0.0666(9) Uani 1 1 d . . . . .
H16 H 0.5642 1.0897 0.2314 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7328(4) 1.1406(4) 0.0702(3) 0.1074(17) Uani 1 1 d D . . . .
F1A F 0.7086(4) 1.1402(4) 0.0064(3) 0.146(2) Uani 0.761(8) 1 d D U P A 1
F2A F 0.8145(3) 1.1126(4) 0.0731(3) 0.150(3) Uani 0.761(8) 1 d D U P A 1
F3A F 0.7371(5) 1.2197(4) 0.0885(4) 0.185(3) Uani 0.761(8) 1 d D U P A 1
F1B F 0.7659(7) 1.0898(10) 0.0250(5) 0.178(6) Uani 0.239(8) 1 d D U P A 2
F2B F 0.7977(7) 1.1727(8) 0.1096(8) 0.164(6) Uani 0.239(8) 1 d D U P A 2
F3B F 0.6847(12) 1.1994(7) 0.0412(5) 0.172(6) Uani 0.239(8) 1 d D U P A 2
C21 C 0.5571(2) 0.8949(2) 0.30030(15) 0.0540(7) Uani 1 1 d . . . . .
C22 C 0.5244(3) 0.8341(3) 0.3395(2) 0.0840(12) Uani 1 1 d . . . . .
H22 H 0.4703 0.8093 0.3255 0.101 Uiso 1 1 calc R U . . .
C23 C 0.5692(3) 0.8089(3) 0.3986(2) 0.0926(13) Uani 1 1 d . . . . .
H23 H 0.5459 0.7670 0.4237 0.111 Uiso 1 1 calc R U . . .
C24 C 0.6472(3) 0.8449(3) 0.42043(18) 0.0786(12) Uani 1 1 d D . . . .
C25 C 0.6808(3) 0.9067(3) 0.3835(2) 0.0918(13) Uani 1 1 d . . . . .
H25 H 0.7341 0.9322 0.3985 0.110 Uiso 1 1 calc R U . . .
C26 C 0.6352(2) 0.9317(3) 0.3231(2) 0.0763(10) Uani 1 1 d . . . . .
H26 H 0.6584 0.9739 0.2982 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6991(4) 0.8154(4) 0.4830(3) 0.115(2) Uani 1 1 d D . . . .
F4A F 0.7074(10) 0.7355(6) 0.4878(6) 0.182(4) Uani 0.571(8) 1 d D U P B 1
F5A F 0.7854(5) 0.8431(8) 0.4888(4) 0.150(3) Uani 0.571(8) 1 d D U P B 1
F6A F 0.6735(5) 0.8537(8) 0.5346(3) 0.139(3) Uani 0.571(8) 1 d D U P B 1
F4B F 0.7589(8) 0.7614(11) 0.4704(6) 0.144(4) Uani 0.429(8) 1 d D U P B 2
F5B F 0.7363(12) 0.8743(9) 0.5182(6) 0.181(5) Uani 0.429(8) 1 d D U P B 2
F6B F 0.6484(6) 0.7646(9) 0.5198(4) 0.145(4) Uani 0.429(8) 1 d D U P B 2
C31 C 0.4940(2) 0.81652(18) 0.17580(15) 0.0516(7) Uani 1 1 d . . . . .
C32 C 0.5511(2) 0.7499(2) 0.19468(16) 0.0582(8) Uani 1 1 d . . . . .
H32 H 0.5918 0.7554 0.2321 0.070 Uiso 1 1 calc R U . . .
C33 C 0.5477(2) 0.6755(2) 0.15832(16) 0.0598(8) Uani 1 1 d . . . . .
H33 H 0.5860 0.6308 0.1713 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4878(2) 0.66689(19) 0.10288(16) 0.0555(7) Uani 1 1 d . . . . .
C35 C 0.4296(3) 0.7326(2) 0.08417(19) 0.0746(11) Uani 1 1 d . . . . .
H35 H 0.3891 0.7269 0.0467 0.089 Uiso 1 1 calc R U . . .
C36 C 0.4319(2) 0.8065(2) 0.12132(18) 0.0720(10) Uani 1 1 d . . . . .
H36 H 0.3915 0.8498 0.1097 0.086 Uiso 1 1 calc R U . . .
C37 C 0.4883(2) 0.5902(2) 0.05982(18) 0.0633(9) Uani 1 1 d . . . . .
O2 O 0.44125(19) 0.58822(17) 0.00645(14) 0.0888(9) Uani 1 1 d . . . . .
O1 O 0.5406(2) 0.53007(15) 0.08127(14) 0.0858(9) Uani 1 1 d . . . . .
H1 H 0.5364 0.4904 0.0547 0.129 Uiso 1 1 calc R U . . .
P2 P 0.21422(5) 1.01443(4) 0.23522(4) 0.04423(17) Uani 1 1 d . . . . .
C41 C 0.1828(2) 0.97911(18) 0.31416(15) 0.0505(7) Uani 1 1 d . . . . .
C42 C 0.0972(3) 0.9661(3) 0.32454(19) 0.0736(10) Uani 1 1 d . . . . .
H42 H 0.0524 0.9744 0.2902 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0773(3) 0.9405(3) 0.3859(2) 0.0883(12) Uani 1 1 d . . . . .
H43 H 0.0194 0.9314 0.3927 0.106 Uiso 1 1 calc R U . . .
C44 C 0.1435(3) 0.9285(3) 0.43683(18) 0.0796(11) Uani 1 1 d D . . . .
C45 C 0.2278(3) 0.9426(3) 0.42711(19) 0.0858(12) Uani 1 1 d . . . . .
H45 H 0.2723 0.9355 0.4618 0.103 Uiso 1 1 calc R U . . .
C46 C 0.2477(3) 0.9675(2) 0.36591(18) 0.0720(10) Uani 1 1 d . . . . .
H46 H 0.3059 0.9765 0.3596 0.086 Uiso 1 1 calc R U . . .
C47 C 0.1222(5) 0.8994(4) 0.5022(3) 0.119(2) Uani 1 1 d D . . . .
F7A F 0.0403(5) 0.8734(8) 0.5030(3) 0.179(3) Uani 0.656(8) 1 d D U P C 1
F8A F 0.1303(8) 0.9621(4) 0.5469(3) 0.157(3) Uani 0.656(8) 1 d D U P C 1
F9A F 0.1724(8) 0.8375(7) 0.5279(4) 0.181(4) Uani 0.656(8) 1 d D U P C 1
F7B F 0.1073(15) 0.8165(6) 0.5005(7) 0.168(5) Uani 0.344(8) 1 d D U P C 2
F8B F 0.0578(12) 0.9357(12) 0.5231(7) 0.171(5) Uani 0.344(8) 1 d D U P C 2
F9B F 0.1921(10) 0.9087(14) 0.5482(5) 0.164(5) Uani 0.344(8) 1 d D U P C 2
C51 C 0.1327(2) 0.97276(18) 0.17062(14) 0.0484(6) Uani 1 1 d . . . . .
C52 C 0.1552(2) 0.9085(2) 0.12979(16) 0.0613(8) Uani 1 1 d . . . . .
H52 H 0.2123 0.8880 0.1342 0.074 Uiso 1 1 calc R U . . .
C53 C 0.0933(3) 0.8743(2) 0.08230(18) 0.0748(10) Uani 1 1 d . . . . .
H53 H 0.1088 0.8310 0.0547 0.090 Uiso 1 1 calc R U . . .
C54 C 0.0089(3) 0.9041(2) 0.07566(18) 0.0715(10) Uani 1 1 d D . . . .
C55 C -0.0138(3) 0.9693(3) 0.1147(2) 0.0763(11) Uani 1 1 d . . . . .
H55 H -0.0710 0.9899 0.1097 0.092 Uiso 1 1 calc R U . . .
C56 C 0.0484(2) 1.0049(3) 0.16197(18) 0.0669(9) Uani 1 1 d . . . . .
H56 H 0.0334 1.0503 0.1878 0.080 Uiso 1 1 calc R U . . .
C57 C -0.0594(4) 0.8637(4) 0.0272(3) 0.1066(17) Uani 1 1 d D . . . .
F10A F -0.0273(4) 0.8382(5) -0.0281(2) 0.141(2) Uani 0.751(8) 1 d D U P D 1
F11A F -0.1247(4) 0.9113(5) 0.0074(4) 0.157(3) Uani 0.751(8) 1 d D U P D 1
F12A F -0.0858(5) 0.7904(5) 0.0508(3) 0.155(3) Uani 0.751(8) 1 d D U P D 1
F10B F -0.0496(12) 0.7935(12) 0.0064(12) 0.149(5) Uani 0.249(8) 1 d D U P D 2
F11B F -0.1402(9) 0.8570(14) 0.0571(7) 0.124(4) Uani 0.249(8) 1 d D U P D 2
F12B F -0.0921(15) 0.9174(15) -0.0180(9) 0.137(5) Uani 0.249(8) 1 d D U P D 2
C61 C 0.19505(19) 1.12954(18) 0.23545(15) 0.0472(6) Uani 1 1 d . . . . .
C62 C 0.1759(2) 1.1734(2) 0.17664(16) 0.0591(8) Uani 1 1 d . . . . .
H62 H 0.1719 1.1437 0.1369 0.071 Uiso 1 1 calc R U . . .
C63 C 0.1629(2) 1.2602(2) 0.17627(18) 0.0626(8) Uani 1 1 d . . . . .
H63 H 0.1486 1.2886 0.1364 0.075 Uiso 1 1 calc R U . . .
C64 C 0.1709(2) 1.3055(2) 0.23436(18) 0.0571(8) Uani 1 1 d . . . . .
C65 C 0.1928(2) 1.2637(2) 0.29277(18) 0.0636(9) Uani 1 1 d . . . . .
H65 H 0.2002 1.2945 0.3320 0.076 Uiso 1 1 calc R U . . .
C66 C 0.2039(2) 1.1754(2) 0.29392(16) 0.0587(8) Uani 1 1 d . . . . .
H66 H 0.2173 1.1471 0.3340 0.070 Uiso 1 1 calc R U . . .
C67 C 0.1550(2) 1.4004(2) 0.2318(2) 0.0682(9) Uani 1 1 d . . . . .
O4 O 0.1293(2) 1.43637(18) 0.18086(18) 0.1008(10) Uani 1 1 d . . . . .
O3 O 0.1744(3) 1.43959(19) 0.28711(17) 0.1095(11) Uani 1 1 d . . . . .
H3 H 0.1641 1.4908 0.2820 0.164 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
O1S C1S 1.252(7) . ?
C1S C3S 1.410(8) . ?
C1S C2S 1.464(8) . ?
Pd1 Cl1 2.2728(8) . ?
Pd1 Cl2 2.3039(9) . ?
Pd1 P2 2.3192(8) . ?
Pd1 P1 2.3422(8) . ?
P1 C11 1.816(3) . ?
P1 C31 1.818(3) . ?
P1 C21 1.832(3) . ?
C11 C16 1.389(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.387(6) . ?
C13 C14 1.367(6) . ?
C14 C15 1.364(6) . ?
C14 C17 1.498(6) . ?
C15 C16 1.391(5) . ?
C17 F3B 1.279(13) . ?
C17 F3A 1.291(7) . ?
C17 F2B 1.304(13) . ?
C17 F1A 1.310(7) . ?
C17 F2A 1.326(7) . ?
C17 F1B 1.363(12) . ?
C21 C26 1.361(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.372(6) . ?
C23 C24 1.350(6) . ?
C24 C25 1.366(6) . ?
C24 C27 1.493(6) . ?
C25 C26 1.398(6) . ?
C27 F4A 1.257(10) . ?
C27 F5B 1.260(11) . ?
C27 F4B 1.297(11) . ?
C27 F6A 1.314(8) . ?
C27 F5A 1.388(10) . ?
C27 F6B 1.397(10) . ?
C31 C36 1.383(4) . ?
C31 C32 1.386(4) . ?
C32 C33 1.376(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.384(5) . ?
C34 C37 1.487(4) . ?
C35 C36 1.379(5) . ?
C37 O2 1.232(4) . ?
C37 O1 1.278(4) . ?
P2 C61 1.822(3) . ?
P2 C41 1.825(3) . ?
P2 C51 1.825(3) . ?
C41 C46 1.374(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.386(5) . ?
C43 C44 1.375(6) . ?
C44 C45 1.355(6) . ?
C44 C47 1.485(6) . ?
C45 C46 1.379(5) . ?
C47 F8B 1.262(11) . ?
C47 F9A 1.307(8) . ?
C47 F7B 1.315(10) . ?
C47 F7A 1.327(8) . ?
C47 F8A 1.333(7) . ?
C47 F9B 1.345(11) . ?
C51 C52 1.376(4) . ?
C51 C56 1.382(5) . ?
C52 C53 1.380(5) . ?
C53 C54 1.370(6) . ?
C54 C55 1.366(6) . ?
C54 C57 1.492(5) . ?
C55 C56 1.389(5) . ?
C57 F10B 1.192(14) . ?
C57 F11A 1.275(8) . ?
C57 F12B 1.301(17) . ?
C57 F12A 1.326(7) . ?
C57 F10A 1.348(8) . ?
C57 F11B 1.455(13) . ?
C61 C62 1.382(4) . ?
C61 C66 1.384(4) . ?
C62 C63 1.369(4) . ?
C63 C64 1.374(5) . ?
C64 C65 1.365(5) . ?
C64 C67 1.501(5) . ?
C65 C66 1.390(4) . ?
C67 O4 1.205(5) . ?
C67 O3 1.287(5) . ?

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
O1S C1S C3S 118.3(6) . . ?
O1S C1S C2S 118.3(6) . . ?
C3S C1S C2S 121.0(5) . . ?
Cl1 Pd1 Cl2 171.33(4) . . ?
Cl1 Pd1 P2 89.88(3) . . ?
Cl2 Pd1 P2 87.76(3) . . ?
Cl1 Pd1 P1 93.96(3) . . ?
Cl2 Pd1 P1 88.85(3) . . ?
P2 Pd1 P1 175.18(3) . . ?
C11 P1 C31 103.58(15) . . ?
C11 P1 C21 105.69(15) . . ?
C31 P1 C21 104.20(14) . . ?
C11 P1 Pd1 117.89(11) . . ?
C31 P1 Pd1 110.17(10) . . ?
C21 P1 Pd1 113.98(10) . . ?
C16 C11 C12 117.8(3) . . ?
C16 C11 P1 120.3(3) . . ?
C12 C11 P1 121.8(3) . . ?
C13 C12 C11 120.9(4) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 C17 121.3(4) . . ?
C13 C14 C17 118.3(4) . . ?
C14 C15 C16 119.9(4) . . ?
C11 C16 C15 120.9(4) . . ?
F3B C17 F2B 111.4(8) . . ?
F3A C17 F1A 106.8(6) . . ?
F3A C17 F2A 106.8(6) . . ?
F1A C17 F2A 101.2(6) . . ?
F3B C17 F1B 110.4(7) . . ?
F2B C17 F1B 108.6(7) . . ?
F3B C17 C14 108.1(9) . . ?
F3A C17 C14 113.6(5) . . ?
F2B C17 C14 109.9(9) . . ?
F1A C17 C14 114.1(5) . . ?
F2A C17 C14 113.2(5) . . ?
F1B C17 C14 108.3(8) . . ?
C26 C21 C22 117.6(3) . . ?
C26 C21 P1 123.3(3) . . ?
C22 C21 P1 119.0(3) . . ?
C23 C22 C21 121.9(4) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 C27 120.9(5) . . ?
C25 C24 C27 119.4(5) . . ?
C24 C25 C26 120.1(4) . . ?
C21 C26 C25 120.6(4) . . ?
F5B C27 F4B 107.7(11) . . ?
F4A C27 F6A 115.3(10) . . ?
F4A C27 F5A 102.4(8) . . ?
F6A C27 F5A 99.7(7) . . ?
F5B C27 F6B 110.7(10) . . ?
F4B C27 F6B 101.2(10) . . ?
F4A C27 C24 114.3(6) . . ?
F5B C27 C24 114.9(8) . . ?
F4B C27 C24 110.4(6) . . ?
F6A C27 C24 111.4(5) . . ?
F5A C27 C24 112.5(6) . . ?
F6B C27 C24 111.1(6) . . ?
C36 C31 C32 119.3(3) . . ?
C36 C31 P1 117.7(2) . . ?
C32 C31 P1 122.9(2) . . ?
C33 C32 C31 120.2(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 C37 120.9(3) . . ?
C35 C34 C37 119.0(3) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C31 120.4(3) . . ?
O2 C37 O1 124.1(3) . . ?
O2 C37 C34 119.9(3) . . ?
O1 C37 C34 116.0(3) . . ?
C61 P2 C41 103.61(14) . . ?
C61 P2 C51 104.87(13) . . ?
C41 P2 C51 107.28(14) . . ?
C61 P2 Pd1 116.89(10) . . ?
C41 P2 Pd1 110.95(10) . . ?
C51 P2 Pd1 112.45(10) . . ?
C46 C41 C42 118.8(3) . . ?
C46 C41 P2 118.2(3) . . ?
C42 C41 P2 123.0(3) . . ?
C41 C42 C43 120.3(4) . . ?
C44 C43 C42 119.9(4) . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 C47 120.2(5) . . ?
C43 C44 C47 119.8(5) . . ?
C44 C45 C46 120.2(4) . . ?
C41 C46 C45 120.8(4) . . ?
F8B C47 F7B 108.0(8) . . ?
F9A C47 F7A 106.5(6) . . ?
F9A C47 F8A 105.6(6) . . ?
F7A C47 F8A 102.9(6) . . ?
F8B C47 F9B 108.0(7) . . ?
F7B C47 F9B 104.3(8) . . ?
F8B C47 C44 115.9(8) . . ?
F9A C47 C44 113.8(6) . . ?
F7B C47 C44 109.6(7) . . ?
F7A C47 C44 114.8(6) . . ?
F8A C47 C44 112.2(5) . . ?
F9B C47 C44 110.4(7) . . ?
C52 C51 C56 119.4(3) . . ?
C52 C51 P2 119.7(2) . . ?
C56 C51 P2 120.9(2) . . ?
C51 C52 C53 120.2(3) . . ?
C54 C53 C52 120.2(3) . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 C57 119.5(4) . . ?
C53 C54 C57 120.3(4) . . ?
C54 C55 C56 119.9(4) . . ?
C51 C56 C55 120.0(3) . . ?
F10B C57 F12B 113.2(12) . . ?
F11A C57 F12A 110.7(6) . . ?
F11A C57 F10A 105.2(6) . . ?
F12A C57 F10A 102.1(6) . . ?
F10B C57 F11B 103.7(12) . . ?
F12B C57 F11B 94.0(11) . . ?
F10B C57 C54 121.0(10) . . ?
F11A C57 C54 115.3(6) . . ?
F12B C57 C54 112.2(11) . . ?
F12A C57 C54 110.3(4) . . ?
F10A C57 C54 112.3(5) . . ?
F11B C57 C54 108.7(6) . . ?
C62 C61 C66 118.7(3) . . ?
C62 C61 P2 120.3(2) . . ?
C66 C61 P2 120.9(2) . . ?
C63 C62 C61 120.7(3) . . ?
C62 C63 C64 120.5(3) . . ?
C65 C64 C63 119.5(3) . . ?
C65 C64 C67 121.7(3) . . ?
C63 C64 C67 118.8(3) . . ?
C64 C65 C66 120.4(3) . . ?
C61 C66 C65 120.0(3) . . ?
O4 C67 O3 123.5(4) . . ?
O4 C67 C64 121.7(4) . . ?
O3 C67 C64 114.8(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.82 1.82 2.612(3) 163.7 3_665
O3 H3 O1S 0.82 1.91 2.708(5) 164.9 2

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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 2106238'
loop_
_audit_author_name
_audit_author_address
'Daniel Herrera'
;Universitat Autonoma de Barcelona
Spain
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26 Cl2 F12 O4 P2 Pd'
_chemical_formula_weight         1061.87

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   10.1026(5)
_cell_length_b                   27.1594(13)
_cell_length_c                   36.7299(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10078.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4969
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.35

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   0.711
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, 2.05'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.13
_diffrn_reflns_number            77618
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.109
_diffrn_reflns_theta_max         28.875
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12642
_reflns_number_gt                5851
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1523P)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_number_reflns         12642
_refine_ls_number_parameters     624
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2908
_refine_ls_wR_factor_gt          0.2291
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.035
_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 0.99105(5) 0.36786(2) 0.13961(2) 0.04355(19) Uani 1 1 d . . . . .
P1 P 0.89420(18) 0.44504(6) 0.14264(5) 0.0461(4) Uani 1 1 d . . . . .
C11 C 0.8550(8) 0.4656(3) 0.1883(2) 0.0563(19) Uani 1 1 d . . . . .
C12 C 0.7721(8) 0.5056(3) 0.1943(2) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.7421 0.5238 0.1746 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7335(9) 0.5186(3) 0.2288(3) 0.075(3) Uani 1 1 d . . . . .
C14 C 0.7748(11) 0.4910(5) 0.2584(3) 0.097(3) Uani 1 1 d . . . . .
H14 H 0.7466 0.4991 0.2818 0.117 Uiso 1 1 calc R U . . .
C15 C 0.8560(12) 0.4525(5) 0.2532(3) 0.109(4) Uani 1 1 d . . . . .
H15 H 0.8849 0.4347 0.2733 0.130 Uiso 1 1 calc R U . . .
C16 C 0.8984(10) 0.4382(3) 0.2185(2) 0.080(3) Uani 1 1 d . . . . .
H16 H 0.9541 0.4112 0.2155 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6465(15) 0.5613(5) 0.2340(4) 0.109(4) Uani 1 1 d . . . . .
F1 F 0.5786(10) 0.5608(4) 0.2644(2) 0.183(4) Uani 1 1 d . . . . .
F2 F 0.7080(9) 0.6026(3) 0.2334(3) 0.185(4) Uani 1 1 d . . . . .
F3 F 0.5546(10) 0.5658(3) 0.2087(3) 0.167(4) Uani 1 1 d . . . . .
C21 C 1.0063(6) 0.4887(3) 0.1217(2) 0.0469(16) Uani 1 1 d . . . . .
C22 C 1.0486(8) 0.5316(3) 0.1387(2) 0.0592(19) Uani 1 1 d . . . . .
H22 H 1.0196 0.5392 0.1621 0.071 Uiso 1 1 calc R U . . .
C23 C 1.1342(8) 0.5632(3) 0.1207(3) 0.069(2) Uani 1 1 d . . . . .
C24 C 1.1787(8) 0.5522(3) 0.0865(3) 0.078(3) Uani 1 1 d . . . . .
H24 H 1.2365 0.5736 0.0747 0.094 Uiso 1 1 calc R U . . .
C25 C 1.1379(8) 0.5094(3) 0.0693(2) 0.073(2) Uani 1 1 d . . . . .
H25 H 1.1665 0.5023 0.0458 0.088 Uiso 1 1 calc R U . . .
C26 C 1.0547(7) 0.4773(3) 0.0873(2) 0.0586(19) Uani 1 1 d . . . . .
H26 H 1.0307 0.4478 0.0763 0.070 Uiso 1 1 calc R U . . .
C27 C 1.1781(16) 0.6092(5) 0.1406(4) 0.120(5) Uani 1 1 d . . . . .
F4 F 1.1864(13) 0.6471(3) 0.1196(3) 0.211(5) Uani 1 1 d . . . . .
F5 F 1.2899(12) 0.6011(4) 0.1572(4) 0.256(7) Uani 1 1 d . . . . .
F6 F 1.0998(11) 0.6263(3) 0.1649(3) 0.160(4) Uani 1 1 d . . . . .
C31 C 0.7374(7) 0.4564(2) 0.11976(19) 0.0485(16) Uani 1 1 d . . . . .
C32 C 0.7271(7) 0.4875(2) 0.08955(18) 0.0468(16) Uani 1 1 d . . . . .
H32 H 0.8031 0.5018 0.0799 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6079(7) 0.4972(3) 0.0740(2) 0.0523(17) Uani 1 1 d . . . . .
C34 C 0.4928(7) 0.4758(3) 0.0880(3) 0.067(2) Uani 1 1 d . . . . .
H34 H 0.4110 0.4825 0.0775 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5019(8) 0.4443(3) 0.1181(3) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.4259 0.4302 0.1279 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6230(7) 0.4341(3) 0.1331(2) 0.059(2) Uani 1 1 d . . . . .
H36 H 0.6289 0.4121 0.1524 0.071 Uiso 1 1 calc R U . . .
C37 C 0.6018(8) 0.5301(3) 0.0424(2) 0.060(2) Uani 1 1 d . . . . .
O2 O 0.7096(6) 0.5434(2) 0.02780(17) 0.0856(19) Uani 1 1 d . . . . .
O1 O 0.4894(5) 0.5459(2) 0.03084(17) 0.0758(17) Uani 1 1 d . . . . .
H1 H 0.5010 0.5640 0.0132 0.114 Uiso 1 1 calc R U . . .
P2 P 1.1016(2) 0.29303(7) 0.13799(5) 0.0506(5) Uani 1 1 d . . . . .
C41 C 1.0262(8) 0.2412(3) 0.1142(2) 0.059(2) Uani 1 1 d . . . . .
C42 C 0.9109(9) 0.2209(3) 0.1287(2) 0.071(2) Uani 1 1 d . . . . .
H42 H 0.8728 0.2343 0.1495 0.085 Uiso 1 1 calc R U . . .
C43 C 0.8536(9) 0.1807(3) 0.1117(3) 0.086(3) Uani 1 1 d D . . . .
C44 C 0.9130(14) 0.1623(4) 0.0793(3) 0.112(4) Uani 1 1 d . . . . .
H44 H 0.8738 0.1357 0.0676 0.134 Uiso 1 1 calc R U . . .
C45 C 1.0212(12) 0.1816(4) 0.0653(3) 0.107(4) Uani 1 1 d . . . . .
H45 H 1.0574 0.1691 0.0439 0.129 Uiso 1 1 calc R U . . .
C46 C 1.0801(10) 0.2210(3) 0.0833(3) 0.083(3) Uani 1 1 d . . . . .
H46 H 1.1584 0.2341 0.0742 0.099 Uiso 1 1 calc R U . . .
C47 C 0.7352(13) 0.1584(4) 0.1268(3) 0.132(5) Uani 1 1 d D . . . .
F7A F 0.758(3) 0.1488(11) 0.1619(4) 0.167(6) Uani 0.351(11) 1 d D U P A 1
F8A F 0.6299(19) 0.1871(9) 0.1273(10) 0.170(7) Uani 0.351(11) 1 d D U P A 1
F9A F 0.700(3) 0.1163(8) 0.1117(8) 0.162(7) Uani 0.351(11) 1 d D U P A 1
F7B F 0.6768(15) 0.1825(6) 0.1536(4) 0.154(5) Uani 0.649(11) 1 d D U P A 2
F8B F 0.6322(13) 0.1570(7) 0.1031(4) 0.170(5) Uani 0.649(11) 1 d D U P A 2
F9B F 0.7496(16) 0.1115(4) 0.1360(5) 0.165(5) Uani 0.649(11) 1 d D U P A 2
C51 C 1.1324(8) 0.2672(3) 0.1833(2) 0.064(2) Uani 1 1 d . . . . .
C52 C 1.1293(8) 0.2961(3) 0.2133(2) 0.065(2) Uani 1 1 d . . . . .
H52 H 1.1126 0.3296 0.2111 0.078 Uiso 1 1 calc R U . . .
C53 C 1.1508(11) 0.2758(3) 0.2470(2) 0.088(3) Uani 1 1 d D . . . .
C54 C 1.1749(16) 0.2265(5) 0.2504(3) 0.148(6) Uani 1 1 d . . . . .
H54 H 1.1855 0.2125 0.2734 0.177 Uiso 1 1 calc R U . . .
C55 C 1.183(2) 0.1981(5) 0.2200(3) 0.193(9) Uani 1 1 d . . . . .
H55 H 1.2074 0.1652 0.2220 0.231 Uiso 1 1 calc R U . . .
C56 C 1.1565(14) 0.2173(4) 0.1871(3) 0.125(5) Uani 1 1 d . . . . .
H56 H 1.1542 0.1969 0.1667 0.150 Uiso 1 1 calc R U . . .
C57 C 1.1489(12) 0.3081(5) 0.2802(3) 0.162(7) Uani 1 1 d D . . . .
F10A F 1.097(2) 0.2868(6) 0.3091(3) 0.186(7) Uani 0.604(12) 1 d D U P B 1
F11A F 1.096(2) 0.3520(5) 0.2753(4) 0.187(7) Uani 0.604(12) 1 d D U P B 1
F12A F 1.2763(15) 0.3170(8) 0.2909(5) 0.211(7) Uani 0.604(12) 1 d D U P B 1
F10B F 1.206(3) 0.2898(10) 0.3095(5) 0.200(8) Uani 0.396(12) 1 d D U P B 2
F11B F 1.0191(15) 0.3130(11) 0.2885(7) 0.197(8) Uani 0.396(12) 1 d D U P B 2
F12B F 1.195(4) 0.3529(7) 0.2745(7) 0.198(8) Uani 0.396(12) 1 d D U P B 2
C61 C 1.2594(7) 0.3019(3) 0.1157(2) 0.0566(19) Uani 1 1 d . . . . .
C62 C 1.2660(8) 0.3340(3) 0.08626(19) 0.0587(19) Uani 1 1 d . . . . .
H62 H 1.1895 0.3499 0.0786 0.070 Uiso 1 1 calc R U . . .
C63 C 1.3833(7) 0.3427(3) 0.06815(19) 0.0558(19) Uani 1 1 d . . . . .
C64 C 1.4960(8) 0.3194(3) 0.0795(3) 0.071(2) Uani 1 1 d . . . . .
H64 H 1.5757 0.3252 0.0676 0.085 Uiso 1 1 calc R U . . .
C65 C 1.4921(9) 0.2883(4) 0.1078(3) 0.089(3) Uani 1 1 d . . . . .
H65 H 1.5699 0.2728 0.1150 0.106 Uiso 1 1 calc R U . . .
C66 C 1.3761(9) 0.2785(4) 0.1269(3) 0.076(2) Uani 1 1 d . . . . .
H66 H 1.3761 0.2570 0.1466 0.091 Uiso 1 1 calc R U . . .
C67 C 1.3889(8) 0.3780(3) 0.0378(2) 0.061(2) Uani 1 1 d . . . . .
O4 O 1.4927(6) 0.3850(3) 0.02070(18) 0.0809(17) Uani 1 1 d . . . . .
O3 O 1.2808(6) 0.4008(2) 0.02997(16) 0.0866(19) Uani 1 1 d . . . . .
H3 H 1.2940 0.4196 0.0128 0.130 Uiso 1 1 calc R U . . .
Cl1 Cl 1.17652(19) 0.40323(7) 0.16573(6) 0.0628(5) Uani 1 1 d . . . . .
Cl2 Cl 0.8143(2) 0.33576(8) 0.11024(7) 0.0762(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
Pd1 Cl2 2.261(2) . ?
Pd1 Cl1 2.3139(19) . ?
Pd1 P1 2.3161(18) . ?
Pd1 P2 2.3199(19) . ?
P1 C21 1.811(7) . ?
P1 C11 1.811(7) . ?
P1 C31 1.819(7) . ?
C11 C12 1.388(11) . ?
C11 C16 1.407(11) . ?
C12 C13 1.370(11) . ?
C13 C14 1.388(14) . ?
C13 C17 1.466(15) . ?
C14 C15 1.343(15) . ?
C15 C16 1.399(13) . ?
C17 F2 1.282(14) . ?
C17 F1 1.308(13) . ?
C17 F3 1.319(14) . ?
C21 C22 1.390(10) . ?
C21 C26 1.391(10) . ?
C22 C23 1.385(11) . ?
C23 C24 1.369(12) . ?
C23 C27 1.513(15) . ?
C24 C25 1.386(12) . ?
C25 C26 1.378(11) . ?
C27 F6 1.280(15) . ?
C27 F4 1.288(16) . ?
C27 F5 1.302(17) . ?
C31 C36 1.393(10) . ?
C31 C32 1.399(9) . ?
C32 C33 1.358(9) . ?
C33 C34 1.397(10) . ?
C33 C37 1.466(10) . ?
C34 C35 1.401(12) . ?
C35 C36 1.369(11) . ?
C37 O2 1.267(9) . ?
C37 O1 1.287(8) . ?
P2 C61 1.808(8) . ?
P2 C41 1.824(8) . ?
P2 C51 1.832(7) . ?
C41 C46 1.371(11) . ?
C41 C42 1.393(11) . ?
C42 C43 1.386(12) . ?
C43 C44 1.421(14) . ?
C43 C47 1.450(14) . ?
C44 C45 1.316(15) . ?
C45 C46 1.393(13) . ?
C47 F8A 1.318(9) . ?
C47 F9A 1.320(9) . ?
C47 F7B 1.321(9) . ?
C47 F9B 1.327(9) . ?
C47 F7A 1.339(9) . ?
C47 F8B 1.355(9) . ?
C51 C52 1.354(10) . ?
C51 C56 1.385(12) . ?
C52 C53 1.370(11) . ?
C53 C54 1.366(14) . ?
C53 C57 1.503(16) . ?
C54 C55 1.361(16) . ?
C55 C56 1.344(13) . ?
C57 F10A 1.318(9) . ?
C57 F10B 1.319(9) . ?
C57 F11A 1.320(9) . ?
C57 F12B 1.323(10) . ?
C57 F11B 1.353(9) . ?
C57 F12A 1.368(9) . ?
C61 C62 1.391(10) . ?
C61 C66 1.401(10) . ?
C62 C63 1.380(10) . ?
C63 C64 1.368(10) . ?
C63 C67 1.471(11) . ?
C64 C65 1.339(13) . ?
C65 C66 1.392(12) . ?
C67 O4 1.237(9) . ?
C67 O3 1.288(9) . ?

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
Cl2 Pd1 Cl1 175.87(9) . . ?
Cl2 Pd1 P1 92.19(7) . . ?
Cl1 Pd1 P1 86.93(7) . . ?
Cl2 Pd1 P2 91.74(7) . . ?
Cl1 Pd1 P2 89.11(7) . . ?
P1 Pd1 P2 176.02(7) . . ?
C21 P1 C11 109.1(3) . . ?
C21 P1 C31 103.7(3) . . ?
C11 P1 C31 100.6(3) . . ?
C21 P1 Pd1 107.9(2) . . ?
C11 P1 Pd1 114.6(3) . . ?
C31 P1 Pd1 119.9(2) . . ?
C12 C11 C16 118.4(7) . . ?
C12 C11 P1 121.4(6) . . ?
C16 C11 P1 119.9(6) . . ?
C13 C12 C11 121.5(8) . . ?
C12 C13 C14 119.9(9) . . ?
C12 C13 C17 119.8(10) . . ?
C14 C13 C17 120.3(9) . . ?
C15 C14 C13 119.5(9) . . ?
C14 C15 C16 122.3(10) . . ?
C15 C16 C11 118.4(9) . . ?
F2 C17 F1 106.2(10) . . ?
F2 C17 F3 104.3(13) . . ?
F1 C17 F3 103.4(12) . . ?
F2 C17 C13 113.5(12) . . ?
F1 C17 C13 114.7(12) . . ?
F3 C17 C13 113.7(9) . . ?
C22 C21 C26 119.1(7) . . ?
C22 C21 P1 123.4(6) . . ?
C26 C21 P1 117.4(6) . . ?
C23 C22 C21 119.8(8) . . ?
C24 C23 C22 120.6(8) . . ?
C24 C23 C27 121.8(9) . . ?
C22 C23 C27 117.6(9) . . ?
C23 C24 C25 120.2(8) . . ?
C26 C25 C24 119.6(8) . . ?
C25 C26 C21 120.7(8) . . ?
F6 C27 F4 99.7(14) . . ?
F6 C27 F5 105.8(14) . . ?
F4 C27 F5 111.0(11) . . ?
F6 C27 C23 117.0(10) . . ?
F4 C27 C23 112.9(12) . . ?
F5 C27 C23 109.9(13) . . ?
C36 C31 C32 118.6(7) . . ?
C36 C31 P1 119.1(6) . . ?
C32 C31 P1 122.3(5) . . ?
C33 C32 C31 121.1(7) . . ?
C32 C33 C34 120.2(7) . . ?
C32 C33 C37 119.2(7) . . ?
C34 C33 C37 120.6(7) . . ?
C33 C34 C35 119.3(7) . . ?
C36 C35 C34 119.9(7) . . ?
C35 C36 C31 120.9(7) . . ?
O2 C37 O1 121.6(7) . . ?
O2 C37 C33 118.2(7) . . ?
O1 C37 C33 120.2(7) . . ?
C61 P2 C41 104.8(4) . . ?
C61 P2 C51 108.2(4) . . ?
C41 P2 C51 102.1(4) . . ?
C61 P2 Pd1 108.6(3) . . ?
C41 P2 Pd1 119.2(3) . . ?
C51 P2 Pd1 113.2(3) . . ?
C46 C41 C42 119.3(8) . . ?
C46 C41 P2 122.6(7) . . ?
C42 C41 P2 118.1(6) . . ?
C43 C42 C41 119.3(8) . . ?
C42 C43 C44 118.5(9) . . ?
C42 C43 C47 120.1(9) . . ?
C44 C43 C47 121.4(9) . . ?
C45 C44 C43 122.5(10) . . ?
C44 C45 C46 118.3(11) . . ?
C41 C46 C45 122.0(10) . . ?
F8A C47 F9A 107.4(15) . . ?
F7B C47 F9B 109.5(12) . . ?
F8A C47 F7A 104.0(15) . . ?
F9A C47 F7A 106.3(14) . . ?
F7B C47 F8B 98.5(11) . . ?
F9B C47 F8B 102.8(11) . . ?
F8A C47 C43 115.2(13) . . ?
F9A C47 C43 115.2(14) . . ?
F7B C47 C43 116.6(10) . . ?
F9B C47 C43 114.0(11) . . ?
F7A C47 C43 107.9(13) . . ?
F8B C47 C43 113.6(11) . . ?
C52 C51 C56 119.3(8) . . ?
C52 C51 P2 121.0(6) . . ?
C56 C51 P2 119.7(7) . . ?
C51 C52 C53 119.9(8) . . ?
C54 C53 C52 120.4(9) . . ?
C54 C53 C57 119.9(9) . . ?
C52 C53 C57 119.7(8) . . ?
C55 C54 C53 119.4(10) . . ?
C56 C55 C54 120.4(11) . . ?
C55 C56 C51 120.4(10) . . ?
F10A C57 F11A 110.1(13) . . ?
F10B C57 F12B 108.8(15) . . ?
F10B C57 F11B 106.0(15) . . ?
F12B C57 F11B 106.8(16) . . ?
F10A C57 F12A 102.7(12) . . ?
F11A C57 F12A 105.2(14) . . ?
F10A C57 C53 113.8(12) . . ?
F10B C57 C53 116.0(15) . . ?
F11A C57 C53 114.9(11) . . ?
F12B C57 C53 113.8(14) . . ?
F11B C57 C53 104.6(13) . . ?
F12A C57 C53 109.0(12) . . ?
C62 C61 C66 118.2(8) . . ?
C62 C61 P2 118.5(6) . . ?
C66 C61 P2 123.3(7) . . ?
C63 C62 C61 121.6(7) . . ?
C64 C63 C62 119.3(7) . . ?
C64 C63 C67 120.1(7) . . ?
C62 C63 C67 120.6(7) . . ?
C65 C64 C63 120.2(8) . . ?
C64 C65 C66 122.5(8) . . ?
C65 C66 C61 118.2(8) . . ?
O4 C67 O3 122.1(8) . . ?
O4 C67 C63 121.1(7) . . ?
O3 C67 C63 116.8(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O4 0.82 1.87 2.673(9) 167.5 5_765
O3 H3 O2 0.82 1.80 2.608(8) 168.4 5_765

_refine_diff_density_max         1.339
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.225

_shelxl_version_number           2014-3

