# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_fvpdppe
_database_code_depnum_ccdc_archive 'CCDC 2184716'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2019-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 F5 P2 Pd, B F4'
_chemical_formula_sum            'C39 H30 B F9 P2 Pd'
_chemical_formula_weight         848.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H30 F9 B1 P2 Pd'
_chemical_oxdiff_usercomment     yellow
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5211(4)
_cell_length_b                   10.1127(4)
_cell_length_c                   21.1960(7)
_cell_angle_alpha                91.301(3)
_cell_angle_beta                 95.754(3)
_cell_angle_gamma                93.117(4)
_cell_volume                     1813.87(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.9040
_cell_measurement_theta_min      3.5550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 29 0.0246
-2 0 -29 0.0246
0 -14 2 0.0803
0 14 -2 0.0803
1 -14 1 0.0874
-1 14 -1 0.0874
-12 1 7 0.1180
-2 1 -29 0.0197
11 4 -2 0.0913

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 -0.0000 29.0000 0.1685 -0.9923 0.0214
-2.0000 0.0000 -29.0000 -0.1685 0.9923 -0.0214
-0.0000 -14.0000 2.0000 -0.0144 -0.0117 0.9840
0.0000 14.0000 -2.0000 0.0144 0.0117 -0.9840
1.0000 -14.0000 1.0000 -0.1011 -0.0154 0.9772
-1.0000 14.0000 -1.0000 0.1011 0.0154 -0.9772
-12.0000 1.0000 7.0000 0.9881 0.2001 0.0064
-2.0000 1.0000 -29.0000 -0.1659 0.9886 -0.0915
11.0000 4.0000 -2.0000 -0.8442 -0.3419 -0.3457

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13812
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.696
_diffrn_reflns_theta_min         3.455
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  16.00   1.00   35.96    --  -10.64 -57.00-150.00   92
  2  ω    -34.00  62.00   1.00   35.96    --  -10.64  57.00   0.00   96
  3  ω    -10.00  78.00   1.00   35.96    --   12.20  77.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0756861000
_diffrn_orient_matrix_UB_12      0.0026034000
_diffrn_orient_matrix_UB_13      0.0110317000
_diffrn_orient_matrix_UB_21      -0.0355112000
_diffrn_orient_matrix_UB_22      -0.0037023000
_diffrn_orient_matrix_UB_23      -0.0317669000
_diffrn_orient_matrix_UB_31      -0.0057170000
_diffrn_orient_matrix_UB_32      -0.0701261000
_diffrn_orient_matrix_UB_33      0.0011312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6056
_reflns_number_total             8440
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.9333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00a,H00b), C00G(H00c,H00d)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00M(H00M), C00O(H00O), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.28509(4) 0.68666(3) 0.25064(2) 0.03643(10) Uani 1 1 d . . . . .
P002 P 0.07498(12) 0.60270(10) 0.29689(4) 0.0351(2) Uani 1 1 d . . . . .
P003 P 0.11710(13) 0.68605(11) 0.15854(5) 0.0414(3) Uani 1 1 d . . . . .
F004 F 0.6391(3) 0.5576(3) 0.42362(13) 0.0697(8) Uani 1 1 d . . . . .
F005 F 0.3056(3) 0.9013(2) 0.36714(13) 0.0639(7) Uani 1 1 d . . . . .
F006 F 0.2977(4) 0.9626(3) 0.48995(15) 0.0913(10) Uani 1 1 d . . . . .
F007 F 0.6282(4) 0.6195(3) 0.54566(13) 0.1007(11) Uani 1 1 d . . . . .
F008 F 0.5799(4) 0.4594(3) 0.15276(15) 0.0946(10) Uani 1 1 d . . . . .
F009 F 0.7191(5) 0.2892(3) 0.18303(19) 0.1125(12) Uani 1 1 d . . . . .
C00A C 0.0277(5) 0.6743(4) 0.37133(17) 0.0403(9) Uani 1 1 d . . . . .
F00B F 0.4539(5) 0.8225(4) 0.58026(13) 0.1139(13) Uani 1 1 d . . . . .
C00C C 0.0771(5) 0.4258(4) 0.30907(17) 0.0389(9) Uani 1 1 d . . . . .
C00D C -0.1001(5) 0.6235(4) 0.24076(17) 0.0432(9) Uani 1 1 d . . . . .
H00A H -0.1873 0.5655 0.2515 0.052 Uiso 1 1 calc R . . . .
H00B H -0.1312 0.7142 0.2432 0.052 Uiso 1 1 calc R . . . .
C00E C 0.4807(4) 0.6886(4) 0.32356(18) 0.0398(9) Uani 1 1 d . . . . .
H00E H 0.5365 0.6069 0.3206 0.048 Uiso 1 1 calc R . . . .
F00F F 0.5817(4) 0.3878(4) 0.25169(16) 0.1148(13) Uani 1 1 d . . . . .
C00G C -0.0620(5) 0.5904(4) 0.17430(17) 0.0473(10) Uani 1 1 d . . . . .
H00C H -0.1491 0.6115 0.1438 0.057 Uiso 1 1 calc R . . . .
H00D H -0.0463 0.4965 0.1701 0.057 Uiso 1 1 calc R . . . .
C00H C 0.1833(5) 0.6076(4) 0.08916(18) 0.0484(11) Uani 1 1 d . . . . .
C00I C -0.0555(5) 0.7886(4) 0.3726(2) 0.0536(11) Uani 1 1 d . . . . .
H00I H -0.0897 0.8276 0.3348 0.064 Uiso 1 1 calc R . . . .
C00J C 0.0782(5) 0.6188(4) 0.42855(18) 0.0513(11) Uani 1 1 d . . . . .
H00J H 0.1347 0.5426 0.4288 0.062 Uiso 1 1 calc R . . . .
C00K C 0.0565(5) 0.8480(4) 0.13565(18) 0.0473(10) Uani 1 1 d . . . . .
C00L C 0.4736(5) 0.7269(4) 0.39013(18) 0.0419(9) Uani 1 1 d . . . . .
C00M C -0.0539(6) 0.3565(4) 0.32725(19) 0.0518(11) Uani 1 1 d . . . . .
H00M H -0.1443 0.4007 0.3335 0.062 Uiso 1 1 calc R . . . .
C00N C 0.5315(5) 0.7816(4) 0.27782(19) 0.0432(10) Uani 1 1 d . . . . .
C00O C 0.2109(5) 0.3592(4) 0.2993(2) 0.0520(11) Uani 1 1 d . . . . .
H00O H 0.2994 0.4048 0.2865 0.062 Uiso 1 1 calc R . . . .
C00P C 0.5516(5) 0.6586(4) 0.4385(2) 0.0501(11) Uani 1 1 d . . . . .
C00Q C 0.3883(5) 0.8296(4) 0.4105(2) 0.0496(11) Uani 1 1 d . . . . .
F00R F 0.4554(5) 0.2647(3) 0.1723(2) 0.1322(15) Uani 1 1 d . . . . .
C00S C 0.5695(5) 0.9187(4) 0.2897(2) 0.0543(11) Uani 1 1 d . . . . .
H00S H 0.5742 0.9530 0.3310 0.065 Uiso 1 1 calc R . . . .
C00T C 0.3824(6) 0.8615(5) 0.4734(2) 0.0619(13) Uani 1 1 d . . . . .
C00U C 0.5236(5) 0.7363(4) 0.2138(2) 0.0500(11) Uani 1 1 d . . . . .
H00U H 0.4989 0.6471 0.2037 0.060 Uiso 1 1 calc R . . . .
C00V C -0.0386(6) 0.7881(5) 0.4849(2) 0.0689(15) Uani 1 1 d . . . . .
H00V H -0.0619 0.8259 0.5230 0.083 Uiso 1 1 calc R . . . .
C00W C -0.0517(7) 0.2223(5) 0.3362(2) 0.0674(14) Uani 1 1 d . . . . .
H00W H -0.1403 0.1758 0.3484 0.081 Uiso 1 1 calc R . . . .
C00X C -0.0881(6) 0.8448(5) 0.4292(2) 0.0686(15) Uani 1 1 d . . . . .
H00X H -0.1438 0.9213 0.4295 0.082 Uiso 1 1 calc R . . . .
C00Y C 0.4618(7) 0.7901(6) 0.5192(2) 0.0687(14) Uani 1 1 d . . . . .
C00Z C 0.0449(6) 0.6764(5) 0.4854(2) 0.0650(14) Uani 1 1 d . . . . .
H00Z H 0.0793 0.6391 0.5237 0.078 Uiso 1 1 calc R . . . .
C010 C -0.0634(6) 0.8636(5) 0.0879(2) 0.0645(13) Uani 1 1 d . . . . .
H010 H -0.1156 0.7895 0.0669 0.077 Uiso 1 1 calc R . . . .
C011 C 0.2144(7) 0.4754(5) 0.0915(2) 0.0716(15) Uani 1 1 d . . . . .
H011 H 0.1960 0.4285 0.1275 0.086 Uiso 1 1 calc R . . . .
C012 C 0.2113(7) 0.2244(5) 0.3088(2) 0.0699(15) Uani 1 1 d . . . . .
H012 H 0.3013 0.1795 0.3026 0.084 Uiso 1 1 calc R . . . .
C013 C 0.1334(7) 0.9586(5) 0.1645(2) 0.0794(17) Uani 1 1 d . . . . .
H013 H 0.2153 0.9497 0.1963 0.095 Uiso 1 1 calc R . . . .
C014 C 0.2129(7) 0.6748(5) 0.0360(2) 0.0736(16) Uani 1 1 d . . . . .
H014 H 0.1953 0.7646 0.0338 0.088 Uiso 1 1 calc R . . . .
C015 C 0.5467(6) 0.6886(5) 0.5014(2) 0.0636(13) Uani 1 1 d . . . . .
C016 C 0.0824(7) 0.1569(5) 0.3269(2) 0.0709(15) Uani 1 1 d . . . . .
H016 H 0.0843 0.0662 0.3331 0.085 Uiso 1 1 calc R . . . .
C017 C 0.2997(7) 0.4803(7) -0.0113(3) 0.0818(19) Uani 1 1 d . . . . .
H017 H 0.3396 0.4377 -0.0451 0.098 Uiso 1 1 calc R . . . .
C018 C 0.2724(8) 0.4113(6) 0.0412(3) 0.0887(19) Uani 1 1 d . . . . .
H018 H 0.2926 0.3219 0.0432 0.106 Uiso 1 1 calc R . . . .
C019 C 0.5989(7) 1.0005(5) 0.2424(3) 0.0762(15) Uani 1 1 d . . . . .
H019 H 0.6262 1.0896 0.2517 0.091 Uiso 1 1 calc R . . . .
C01A C 0.5524(6) 0.8240(5) 0.1653(2) 0.0680(14) Uani 1 1 d . . . . .
H01A H 0.5464 0.7931 0.1234 0.082 Uiso 1 1 calc R . . . .
C01B C -0.1059(7) 0.9897(6) 0.0712(3) 0.0824(17) Uani 1 1 d . . . . .
H01B H -0.1874 0.9999 0.0394 0.099 Uiso 1 1 calc R . . . .
C01C C 0.2698(7) 0.6087(7) -0.0152(2) 0.090(2) Uani 1 1 d . . . . .
H01C H 0.2868 0.6541 -0.0518 0.107 Uiso 1 1 calc R . . . .
C01D C -0.0286(9) 1.0988(6) 0.1013(3) 0.096(2) Uani 1 1 d . . . . .
H01D H -0.0579 1.1832 0.0904 0.115 Uiso 1 1 calc R . . . .
C01E C 0.0909(9) 1.0834(5) 0.1472(3) 0.110(3) Uani 1 1 d . . . . .
H01E H 0.1450 1.1577 0.1672 0.132 Uiso 1 1 calc R . . . .
C01F C 0.5890(7) 0.9534(6) 0.1798(3) 0.0823(17) Uani 1 1 d . . . . .
H01F H 0.6077 1.0117 0.1477 0.099 Uiso 1 1 calc R . . . .
B01G B 0.5815(8) 0.3476(6) 0.1895(3) 0.0698(17) 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
Pd01 P002 2.2609(11) . ?
Pd01 P003 2.3018(10) . ?
Pd01 C00E 2.155(4) . ?
Pd01 C00N 2.275(4) . ?
Pd01 C00U 2.284(4) . ?
P002 C00A 1.812(4) . ?
P002 C00C 1.814(4) . ?
P002 C00D 1.837(4) . ?
P003 C00G 1.825(4) . ?
P003 C00H 1.809(4) . ?
P003 C00K 1.807(4) . ?
F004 C00P 1.347(5) . ?
F005 C00Q 1.349(5) . ?
F006 C00T 1.343(5) . ?
F007 C015 1.343(5) . ?
F008 B01G 1.387(7) . ?
F009 B01G 1.358(7) . ?
C00A C00I 1.390(5) . ?
C00A C00J 1.387(5) . ?
F00B C00Y 1.338(5) . ?
C00C C00M 1.378(6) . ?
C00C C00O 1.385(5) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00G 1.511(5) . ?
C00E H00E 0.9800 . ?
C00E C00L 1.463(5) . ?
C00E C00N 1.447(6) . ?
F00F B01G 1.371(7) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00H C011 1.378(6) . ?
C00H C014 1.367(6) . ?
C00I H00I 0.9300 . ?
C00I C00X 1.375(6) . ?
C00J H00J 0.9300 . ?
C00J C00Z 1.388(6) . ?
C00K C010 1.382(6) . ?
C00K C013 1.365(6) . ?
C00L C00P 1.384(6) . ?
C00L C00Q 1.385(5) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.376(6) . ?
C00N C00S 1.418(5) . ?
C00N C00U 1.417(5) . ?
C00O H00O 0.9300 . ?
C00O C012 1.383(6) . ?
C00P C015 1.367(6) . ?
C00Q C00T 1.372(6) . ?
F00R B01G 1.342(7) . ?
C00S H00S 0.9300 . ?
C00S C019 1.347(6) . ?
C00T C00Y 1.369(7) . ?
C00U H00U 0.9300 . ?
C00U C01A 1.405(6) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.362(7) . ?
C00V C00Z 1.367(7) . ?
C00W H00W 0.9300 . ?
C00W C016 1.380(7) . ?
C00X H00X 0.9300 . ?
C00Y C015 1.355(7) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C01B 1.388(7) . ?
C011 H011 0.9300 . ?
C011 C018 1.382(6) . ?
C012 H012 0.9300 . ?
C012 C016 1.355(7) . ?
C013 H013 0.9300 . ?
C013 C01E 1.380(7) . ?
C014 H014 0.9300 . ?
C014 C01C 1.403(6) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C018 1.360(8) . ?
C017 C01C 1.340(8) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01F 1.393(7) . ?
C01A H01A 0.9300 . ?
C01A C01F 1.350(7) . ?
C01B H01B 0.9300 . ?
C01B C01D 1.365(8) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01E 1.354(8) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P002 Pd01 P003 86.25(4) . . ?
P002 Pd01 C00N 139.87(11) . . ?
P002 Pd01 C00U 168.13(12) . . ?
C00E Pd01 P002 105.03(12) . . ?
C00E Pd01 P003 167.96(11) . . ?
C00E Pd01 C00N 38.00(14) . . ?
C00E Pd01 C00U 66.80(15) . . ?
C00N Pd01 P003 132.31(11) . . ?
C00N Pd01 C00U 36.22(14) . . ?
C00U Pd01 P003 101.39(11) . . ?
C00A P002 Pd01 119.90(13) . . ?
C00A P002 C00C 105.30(18) . . ?
C00A P002 C00D 104.99(18) . . ?
C00C P002 Pd01 113.81(14) . . ?
C00C P002 C00D 105.04(18) . . ?
C00D P002 Pd01 106.55(14) . . ?
C00G P003 Pd01 106.16(13) . . ?
C00H P003 Pd01 116.69(13) . . ?
C00H P003 C00G 105.67(19) . . ?
C00K P003 Pd01 114.21(14) . . ?
C00K P003 C00G 106.4(2) . . ?
C00K P003 C00H 106.94(19) . . ?
C00I C00A P002 120.8(3) . . ?
C00J C00A P002 120.8(3) . . ?
C00J C00A C00I 118.4(4) . . ?
C00M C00C P002 120.6(3) . . ?
C00M C00C C00O 119.6(4) . . ?
C00O C00C P002 119.8(3) . . ?
P002 C00D H00A 109.8 . . ?
P002 C00D H00B 109.8 . . ?
H00A C00D H00B 108.3 . . ?
C00G C00D P002 109.3(3) . . ?
C00G C00D H00A 109.8 . . ?
C00G C00D H00B 109.8 . . ?
Pd01 C00E H00E 110.0 . . ?
C00L C00E Pd01 125.1(3) . . ?
C00L C00E H00E 110.0 . . ?
C00N C00E Pd01 75.5(2) . . ?
C00N C00E H00E 110.0 . . ?
C00N C00E C00L 122.1(3) . . ?
P003 C00G H00C 109.8 . . ?
P003 C00G H00D 109.8 . . ?
C00D C00G P003 109.2(3) . . ?
C00D C00G H00C 109.8 . . ?
C00D C00G H00D 109.8 . . ?
H00C C00G H00D 108.3 . . ?
C011 C00H P003 118.3(4) . . ?
C014 C00H P003 123.2(4) . . ?
C014 C00H C011 118.4(4) . . ?
C00A C00I H00I 119.6 . . ?
C00X C00I C00A 120.9(4) . . ?
C00X C00I H00I 119.6 . . ?
C00A C00J H00J 119.8 . . ?
C00A C00J C00Z 120.3(4) . . ?
C00Z C00J H00J 119.8 . . ?
C010 C00K P003 121.6(3) . . ?
C013 C00K P003 119.7(3) . . ?
C013 C00K C010 118.6(4) . . ?
C00P C00L C00E 121.2(3) . . ?
C00P C00L C00Q 114.5(4) . . ?
C00Q C00L C00E 124.3(4) . . ?
C00C C00M H00M 119.9 . . ?
C00W C00M C00C 120.3(4) . . ?
C00W C00M H00M 119.9 . . ?
C00E C00N Pd01 66.5(2) . . ?
C00S C00N Pd01 125.8(3) . . ?
C00S C00N C00E 125.7(4) . . ?
C00U C00N Pd01 72.2(2) . . ?
C00U C00N C00E 117.3(3) . . ?
C00U C00N C00S 116.4(4) . . ?
C00C C00O H00O 120.3 . . ?
C012 C00O C00C 119.3(5) . . ?
C012 C00O H00O 120.3 . . ?
F004 C00P C00L 119.1(4) . . ?
F004 C00P C015 117.3(4) . . ?
C015 C00P C00L 123.5(4) . . ?
F005 C00Q C00L 119.3(4) . . ?
F005 C00Q C00T 118.0(4) . . ?
C00T C00Q C00L 122.7(4) . . ?
C00N C00S H00S 119.3 . . ?
C019 C00S C00N 121.4(4) . . ?
C019 C00S H00S 119.3 . . ?
F006 C00T C00Q 119.7(5) . . ?
F006 C00T C00Y 120.1(4) . . ?
C00Y C00T C00Q 120.2(4) . . ?
Pd01 C00U H00U 73.8 . . ?
C00N C00U Pd01 71.5(2) . . ?
C00N C00U H00U 119.5 . . ?
C01A C00U Pd01 126.3(3) . . ?
C01A C00U C00N 121.0(4) . . ?
C01A C00U H00U 119.5 . . ?
C00X C00V H00V 119.6 . . ?
C00X C00V C00Z 120.8(4) . . ?
C00Z C00V H00V 119.6 . . ?
C00M C00W H00W 120.1 . . ?
C00M C00W C016 119.8(5) . . ?
C016 C00W H00W 120.1 . . ?
C00I C00X H00X 120.1 . . ?
C00V C00X C00I 119.9(4) . . ?
C00V C00X H00X 120.1 . . ?
F00B C00Y C00T 119.2(5) . . ?
F00B C00Y C015 121.7(5) . . ?
C015 C00Y C00T 119.1(4) . . ?
C00J C00Z H00Z 120.1 . . ?
C00V C00Z C00J 119.8(4) . . ?
C00V C00Z H00Z 120.1 . . ?
C00K C010 H010 120.0 . . ?
C00K C010 C01B 120.0(5) . . ?
C01B C010 H010 120.0 . . ?
C00H C011 H011 119.4 . . ?
C00H C011 C018 121.2(5) . . ?
C018 C011 H011 119.4 . . ?
C00O C012 H012 119.6 . . ?
C016 C012 C00O 120.8(5) . . ?
C016 C012 H012 119.6 . . ?
C00K C013 H013 119.6 . . ?
C00K C013 C01E 120.8(5) . . ?
C01E C013 H013 119.6 . . ?
C00H C014 H014 119.9 . . ?
C00H C014 C01C 120.2(5) . . ?
C01C C014 H014 119.9 . . ?
F007 C015 C00P 120.2(5) . . ?
F007 C015 C00Y 119.9(5) . . ?
C00Y C015 C00P 119.9(5) . . ?
C00W C016 H016 119.9 . . ?
C012 C016 C00W 120.2(5) . . ?
C012 C016 H016 119.9 . . ?
C018 C017 H017 119.5 . . ?
C01C C017 H017 119.5 . . ?
C01C C017 C018 121.0(5) . . ?
C011 C018 H018 120.4 . . ?
C017 C018 C011 119.2(5) . . ?
C017 C018 H018 120.4 . . ?
C00S C019 H019 119.5 . . ?
C00S C019 C01F 120.9(5) . . ?
C01F C019 H019 119.5 . . ?
C00U C01A H01A 120.2 . . ?
C01F C01A C00U 119.6(5) . . ?
C01F C01A H01A 120.2 . . ?
C010 C01B H01B 119.8 . . ?
C01D C01B C010 120.3(5) . . ?
C01D C01B H01B 119.8 . . ?
C014 C01C H01C 120.0 . . ?
C017 C01C C014 120.0(5) . . ?
C017 C01C H01C 120.0 . . ?
C01B C01D H01D 120.2 . . ?
C01E C01D C01B 119.6(5) . . ?
C01E C01D H01D 120.2 . . ?
C013 C01E H01E 119.7 . . ?
C01D C01E C013 120.6(6) . . ?
C01D C01E H01E 119.7 . . ?
C019 C01F H01F 119.7 . . ?
C01A C01F C019 120.6(5) . . ?
C01A C01F H01F 119.7 . . ?
F009 B01G F008 107.5(6) . . ?
F009 B01G F00F 108.2(5) . . ?
F00F B01G F008 108.1(4) . . ?
F00R B01G F008 111.3(5) . . ?
F00R B01G F009 111.8(5) . . ?
F00R B01G F00F 110.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.110
_oxdiff_exptl_absorpt_empirical_full_min 0.921
####################################################################### 
# 
# 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_fvp455-4
_database_code_depnum_ccdc_archive 'CCDC 2184725'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2019-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        FVP-455.4
_chemical_formula_moiety         'C41 H32 F5 P2 Pd, B F4'
_chemical_formula_sum            'C41 H32 B F9 P2 Pd'
_chemical_formula_weight         874.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H32 B F9 P2 Pd'
_chemical_oxdiff_usercomment     'yellow plate'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1431(4)
_cell_length_b                   22.7544(7)
_cell_length_c                   16.9793(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.335(4)
_cell_angle_gamma                90
_cell_volume                     3796.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.6180
_cell_measurement_theta_min      3.7990
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -29 4 0.0623
-5 29 -4 0.0623
4 5 -24 0.1055
-5 -2 24 0.1426
3 29 -10 0.1209
-4 -29 8 0.0845
5 -29 5 0.0616
-5 29 -5 0.0616
5 2 -24 0.0915
-6 2 24 0.1456
11 -1 10 0.0287
-11 1 -10 0.0287

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'slow solvent diffusion at low temperature'
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0012 -28.8610 4.0288 -0.4391 -0.1297 -0.8892
-5.0012 28.8610 -4.0288 0.4391 0.1297 0.8892
3.9772 4.8837 -24.0021 -0.6934 -0.2266 0.7048
-4.9775 -1.9006 23.9985 0.7691 0.2224 -0.6146
3.0029 28.9084 -10.0188 -0.0409 0.4406 0.8959
-4.0069 -28.9313 8.0171 0.0342 -0.5407 -0.8201
5.0025 -28.8549 5.0290 -0.4149 -0.1075 -0.9170
-5.0025 28.8549 -5.0290 0.4149 0.1075 0.9170
4.9775 1.9006 -23.9985 -0.7691 -0.2224 0.6146
-5.9774 2.0803 23.9942 0.8560 0.2353 -0.5011
11.0285 -0.8203 10.0176 -0.2283 0.8167 -0.5222
-11.0285 0.8203 -10.0176 0.2283 -0.8167 0.5222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20113
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.538
_diffrn_reflns_theta_min         3.331
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  23.00   1.00   72.39    --  -10.64 -19.00   0.00  114
  2  ω      2.00  60.00   1.00   72.39    --  -10.64  37.00-180.00   58
  3  ω     -3.00  23.00   1.00   72.39    --   12.20 -99.00 -60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0418902000
_diffrn_orient_matrix_UB_12      0.0113429000
_diffrn_orient_matrix_UB_13      0.0242567000
_diffrn_orient_matrix_UB_21      0.0552676000
_diffrn_orient_matrix_UB_22      0.0171558000
_diffrn_orient_matrix_UB_23      0.0220887000
_diffrn_orient_matrix_UB_31      -0.0202191000
_diffrn_orient_matrix_UB_32      0.0234027000
_diffrn_orient_matrix_UB_33      -0.0279520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5787
_reflns_number_total             8931
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+3.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C50(H50), C51(H51),
 C52(H52), C53(H53)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.56485(3) 0.25205(2) 0.35549(2) 0.03258(10) Uani 1 1 d . . . . .
P2 P 0.46611(11) 0.31876(5) 0.25780(6) 0.0340(2) Uani 1 1 d . . . . .
P3 P 0.52814(11) 0.18579(5) 0.25068(6) 0.0390(3) Uani 1 1 d . . . . .
C1 C 0.4173(5) 0.2227(2) 0.1620(3) 0.0541(13) Uani 1 1 d . . . . .
H1A H 0.4221 0.2024 0.1125 0.065 Uiso 1 1 calc R . . . .
H1B H 0.3237 0.2218 0.1662 0.065 Uiso 1 1 calc R . . . .
F2 F 0.8389(3) 0.32899(13) 0.38952(19) 0.0744(9) Uani 1 1 d . . . . .
C3 C 0.4470(4) 0.11681(19) 0.2618(3) 0.0462(10) Uani 1 1 d . . . . .
C0AA C 0.5338(4) 0.39180(18) 0.2550(2) 0.0401(9) Uani 1 1 d . . . . .
C5 C 0.6289(4) 0.19585(18) 0.4677(2) 0.0408(10) Uani 1 1 d . . . . .
H5 H 0.5589 0.1970 0.4984 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2877(4) 0.32716(17) 0.2554(2) 0.0375(9) Uani 1 1 d . . . . .
C7 C 0.4927(5) 0.43620(19) 0.2991(3) 0.0522(11) Uani 1 1 d . . . . .
H7 H 0.4289 0.4282 0.3287 0.063 Uiso 1 1 calc R . . . .
C8 C 0.6861(5) 0.17266(18) 0.2216(2) 0.0425(10) Uani 1 1 d . . . . .
F9 F 0.5529(4) 0.40115(13) 0.5468(2) 0.0890(11) Uani 1 1 d . . . . .
F10 F 0.8588(4) 0.52604(14) 0.4643(2) 0.1025(12) Uani 1 1 d . . . . .
C11 C 0.6268(4) 0.30236(19) 0.4678(2) 0.0417(10) Uani 1 1 d . . . . .
H11 H 0.5565 0.3026 0.4984 0.050 Uiso 1 1 calc R . . . .
F12 F 0.9453(4) 0.43552(16) 0.3877(2) 0.1005(12) Uani 1 1 d . . . . .
F13 F 0.6635(5) 0.50760(14) 0.5457(2) 0.1110(13) Uani 1 1 d . . . . .
C14 C 0.4620(5) 0.2840(2) 0.1588(2) 0.0493(12) Uani 1 1 d . . . . .
H14A H 0.3993 0.3049 0.1155 0.059 Uiso 1 1 calc R . . . .
H14B H 0.5517 0.2851 0.1484 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6304(5) 0.4039(2) 0.2115(3) 0.0603(13) Uani 1 1 d . . . . .
H15 H 0.6607 0.3746 0.1821 0.072 Uiso 1 1 calc R . . . .
C16 C 0.1987(5) 0.3513(2) 0.1889(3) 0.0530(12) Uani 1 1 d . . . . .
H16 H 0.2315 0.3669 0.1468 0.064 Uiso 1 1 calc R . . . .
C17 C 0.3429(5) 0.1171(2) 0.3008(3) 0.0607(13) Uani 1 1 d . . . . .
H17 H 0.3168 0.1526 0.3197 0.073 Uiso 1 1 calc R . . . .
C18 C 0.6899(5) 0.13679(19) 0.4731(2) 0.0455(10) Uani 1 1 d . . . . .
C19 C 0.8049(5) 0.1770(2) 0.2790(3) 0.0663(15) Uani 1 1 d . . . . .
H19 H 0.8029 0.1852 0.3323 0.080 Uiso 1 1 calc R . . . .
C20 C 0.2384(5) 0.3061(2) 0.3188(3) 0.0581(13) Uani 1 1 d . . . . .
H20 H 0.2980 0.2903 0.3646 0.070 Uiso 1 1 calc R . . . .
C21 C 0.8504(5) 0.4266(3) 0.4289(3) 0.0646(14) Uani 1 1 d . . . . .
C22 C 0.8067(6) 0.4721(2) 0.4673(4) 0.0679(15) Uani 1 1 d . . . . .
C23 C 0.5449(6) 0.4923(2) 0.2999(4) 0.0712(16) Uani 1 1 d . . . . .
H23 H 0.5168 0.5218 0.3300 0.085 Uiso 1 1 calc R . . . .
C24 C 0.6529(5) 0.4081(2) 0.5085(3) 0.0549(12) Uani 1 1 d . . . . .
C25 C 0.6940(4) 0.36015(19) 0.4698(2) 0.0427(10) Uani 1 1 d . . . . .
C26 C 0.6999(4) 0.24875(18) 0.4770(2) 0.0400(9) Uani 1 1 d . . . . .
H26 H 0.7988 0.2489 0.4842 0.048 Uiso 1 1 calc R . . . .
C27 C 0.6371(6) 0.5041(3) 0.2565(4) 0.0834(19) Uani 1 1 d . . . . .
H27 H 0.6711 0.5421 0.2564 0.100 Uiso 1 1 calc R . . . .
C28 C 0.6807(6) 0.4614(3) 0.2133(4) 0.0838(19) Uani 1 1 d . . . . .
H28 H 0.7449 0.4703 0.1844 0.101 Uiso 1 1 calc R . . . .
C29 C 0.7952(5) 0.3720(2) 0.4311(3) 0.0529(11) Uani 1 1 d . . . . .
C30 C 0.4853(6) 0.0638(2) 0.2351(4) 0.0708(15) Uani 1 1 d . . . . .
H30 H 0.5548 0.0623 0.2083 0.085 Uiso 1 1 calc R . . . .
C31 C 0.8273(5) 0.1278(2) 0.4783(3) 0.0625(13) Uani 1 1 d . . . . .
H31 H 0.8842 0.1595 0.4762 0.075 Uiso 1 1 calc R . . . .
C32 C 0.6908(6) 0.1602(3) 0.1430(3) 0.0781(18) Uani 1 1 d . . . . .
H32 H 0.6107 0.1560 0.1026 0.094 Uiso 1 1 calc R . . . .
C33 C 0.6072(6) 0.0886(2) 0.4746(3) 0.0628(13) Uani 1 1 d . . . . .
H33 H 0.5150 0.0939 0.4710 0.075 Uiso 1 1 calc R . . . .
C35 C 0.7081(6) 0.4630(2) 0.5073(3) 0.0667(15) Uani 1 1 d . . . . .
C36 C 0.4199(7) 0.0125(3) 0.2484(5) 0.097(2) Uani 1 1 d . . . . .
H36 H 0.4469 -0.0233 0.2313 0.117 Uiso 1 1 calc R . . . .
C37 C 0.2772(6) 0.0667(3) 0.3125(4) 0.0808(17) Uani 1 1 d . . . . .
H37 H 0.2060 0.0681 0.3380 0.097 Uiso 1 1 calc R . . . .
C39 C 0.0137(5) 0.3318(3) 0.2473(4) 0.0793(18) Uani 1 1 d . . . . .
H39 H -0.0788 0.3336 0.2447 0.095 Uiso 1 1 calc R . . . .
C40 C 0.9332(7) 0.1597(3) 0.1830(5) 0.087(2) Uani 1 1 d . . . . .
H40 H 1.0165 0.1567 0.1696 0.105 Uiso 1 1 calc R . . . .
C41 C 0.0605(5) 0.3526(3) 0.1842(3) 0.0693(15) Uani 1 1 d . . . . .
H41 H 0.0001 0.3676 0.1382 0.083 Uiso 1 1 calc R . . . .
C44 C 0.9287(6) 0.1696(3) 0.2606(4) 0.0846(19) Uani 1 1 d . . . . .
H44 H 1.0088 0.1715 0.3015 0.102 Uiso 1 1 calc R . . . .
C45 C 0.8783(7) 0.0712(3) 0.4865(4) 0.096(2) Uani 1 1 d . . . . .
H45 H 0.9707 0.0650 0.4915 0.116 Uiso 1 1 calc R . . . .
C46 C 0.8154(8) 0.1540(3) 0.1246(4) 0.095(2) Uani 1 1 d . . . . .
H46 H 0.8185 0.1458 0.0714 0.114 Uiso 1 1 calc R . . . .
C50 C 0.6619(8) 0.0322(2) 0.4815(4) 0.091(2) Uani 1 1 d . . . . .
H50 H 0.6059 -0.0001 0.4819 0.109 Uiso 1 1 calc R . . . .
C51 C 0.3167(7) 0.0144(3) 0.2865(5) 0.091(2) Uani 1 1 d . . . . .
H51 H 0.2729 -0.0201 0.2948 0.109 Uiso 1 1 calc R . . . .
C52 C 0.1003(6) 0.3084(3) 0.3143(4) 0.0815(18) Uani 1 1 d . . . . .
H52 H 0.0668 0.2940 0.3568 0.098 Uiso 1 1 calc R . . . .
C53 C 0.7951(9) 0.0242(3) 0.4876(5) 0.106(2) Uani 1 1 d . . . . .
H53 H 0.8309 -0.0136 0.4926 0.127 Uiso 1 1 calc R . . . .
F1 F 0.3116(5) 0.2208(3) 0.4840(3) 0.152(2) Uani 1 1 d . . . . .
F1AA F 0.2334(5) 0.1773(3) 0.5756(3) 0.184(3) Uani 1 1 d . . . . .
F0AA F 0.0913(5) 0.2262(3) 0.4891(3) 0.1506(19) Uani 1 1 d . . . . .
B5 B 0.2089(9) 0.1904(5) 0.5007(5) 0.091(2) Uani 1 1 d . . . . .
F6 F 0.1688(9) 0.1513(4) 0.4479(5) 0.276(5) 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 P2 2.2881(10) . ?
Pd1 P3 2.2914(10) . ?
Pd1 C5 2.253(4) . ?
Pd1 C11 2.179(4) . ?
Pd1 C26 2.177(4) . ?
P2 C0AA 1.803(4) . ?
P2 C6 1.810(4) . ?
P2 C14 1.848(4) . ?
P3 C1 1.844(4) . ?
P3 C3 1.804(5) . ?
P3 C8 1.815(4) . ?
C1 C14 1.471(7) . ?
F2 C29 1.346(5) . ?
C3 C17 1.378(6) . ?
C3 C30 1.379(6) . ?
C0AA C7 1.382(6) . ?
C0AA C15 1.393(6) . ?
C5 C18 1.473(6) . ?
C5 C26 1.392(6) . ?
C6 C16 1.374(6) . ?
C6 C20 1.380(6) . ?
C7 C23 1.381(6) . ?
C8 C19 1.353(6) . ?
C8 C32 1.376(6) . ?
F9 C24 1.343(5) . ?
F10 C22 1.341(6) . ?
C11 C25 1.477(6) . ?
C11 C26 1.416(5) . ?
F12 C21 1.338(6) . ?
F13 C35 1.343(6) . ?
C15 C28 1.401(8) . ?
C16 C41 1.384(6) . ?
C17 C37 1.365(7) . ?
C18 C31 1.390(7) . ?
C18 C33 1.385(6) . ?
C19 C44 1.376(7) . ?
C20 C52 1.385(7) . ?
C21 C22 1.356(8) . ?
C21 C29 1.367(7) . ?
C22 C35 1.357(8) . ?
C23 C27 1.353(8) . ?
C24 C25 1.390(6) . ?
C24 C35 1.371(7) . ?
C25 C29 1.375(6) . ?
C27 C28 1.358(8) . ?
C30 C36 1.387(8) . ?
C31 C45 1.382(8) . ?
C32 C46 1.382(8) . ?
C33 C50 1.391(7) . ?
C36 C51 1.360(8) . ?
C37 C51 1.364(8) . ?
C39 C41 1.360(8) . ?
C39 C52 1.362(8) . ?
C40 C44 1.349(8) . ?
C40 C46 1.357(8) . ?
C45 C53 1.365(9) . ?
C50 C53 1.341(9) . ?
F1 B5 1.337(9) . ?
F1AA B5 1.269(8) . ?
F0AA B5 1.417(10) . ?
B5 F6 1.257(10) . ?

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
P2 Pd1 P3 85.17(4) . . ?
C5 Pd1 P2 166.53(11) . . ?
C5 Pd1 P3 103.93(11) . . ?
C11 Pd1 P2 105.40(11) . . ?
C11 Pd1 P3 168.96(12) . . ?
C11 Pd1 C5 66.27(15) . . ?
C26 Pd1 P2 140.32(11) . . ?
C26 Pd1 P3 131.02(11) . . ?
C26 Pd1 C5 36.56(14) . . ?
C26 Pd1 C11 37.94(14) . . ?
C0AA P2 Pd1 121.96(13) . . ?
C0AA P2 C6 106.67(19) . . ?
C0AA P2 C14 107.1(2) . . ?
C6 P2 Pd1 109.99(14) . . ?
C6 P2 C14 103.1(2) . . ?
C14 P2 Pd1 106.40(14) . . ?
C1 P3 Pd1 106.48(14) . . ?
C3 P3 Pd1 118.80(15) . . ?
C3 P3 C1 106.3(2) . . ?
C3 P3 C8 110.0(2) . . ?
C8 P3 Pd1 109.59(14) . . ?
C8 P3 C1 104.7(2) . . ?
C14 C1 P3 109.3(3) . . ?
C17 C3 P3 118.0(3) . . ?
C17 C3 C30 118.3(5) . . ?
C30 C3 P3 123.7(4) . . ?
C7 C0AA P2 119.5(3) . . ?
C7 C0AA C15 119.3(4) . . ?
C15 C0AA P2 121.2(4) . . ?
C18 C5 Pd1 126.8(3) . . ?
C26 C5 Pd1 68.7(2) . . ?
C26 C5 C18 125.8(4) . . ?
C16 C6 P2 120.7(3) . . ?
C16 C6 C20 119.3(4) . . ?
C20 C6 P2 119.9(3) . . ?
C23 C7 C0AA 121.0(5) . . ?
C19 C8 P3 118.7(3) . . ?
C19 C8 C32 118.4(4) . . ?
C32 C8 P3 122.9(4) . . ?
C25 C11 Pd1 121.2(3) . . ?
C26 C11 Pd1 70.9(2) . . ?
C26 C11 C25 122.6(4) . . ?
C1 C14 P2 108.1(3) . . ?
C0AA C15 C28 118.3(5) . . ?
C6 C16 C41 120.4(5) . . ?
C37 C17 C3 121.7(5) . . ?
C31 C18 C5 122.5(4) . . ?
C33 C18 C5 118.5(4) . . ?
C33 C18 C31 119.0(5) . . ?
C8 C19 C44 121.8(5) . . ?
C6 C20 C52 120.0(5) . . ?
F12 C21 C22 119.9(5) . . ?
F12 C21 C29 120.4(5) . . ?
C22 C21 C29 119.7(5) . . ?
F10 C22 C21 120.1(6) . . ?
F10 C22 C35 120.3(6) . . ?
C21 C22 C35 119.6(5) . . ?
C27 C23 C7 119.5(5) . . ?
F9 C24 C25 119.1(4) . . ?
F9 C24 C35 118.3(5) . . ?
C35 C24 C25 122.5(5) . . ?
C24 C25 C11 121.3(4) . . ?
C29 C25 C11 124.0(4) . . ?
C29 C25 C24 114.7(4) . . ?
C5 C26 Pd1 74.7(2) . . ?
C5 C26 C11 119.4(4) . . ?
C11 C26 Pd1 71.1(2) . . ?
C23 C27 C28 120.9(5) . . ?
C27 C28 C15 121.0(5) . . ?
F2 C29 C21 117.1(5) . . ?
F2 C29 C25 119.3(4) . . ?
C21 C29 C25 123.5(5) . . ?
C3 C30 C36 119.8(5) . . ?
C45 C31 C18 119.3(6) . . ?
C8 C32 C46 119.6(5) . . ?
C18 C33 C50 120.0(5) . . ?
F13 C35 C22 120.4(5) . . ?
F13 C35 C24 119.5(5) . . ?
C22 C35 C24 120.0(5) . . ?
C51 C36 C30 120.4(6) . . ?
C51 C37 C17 119.5(6) . . ?
C41 C39 C52 121.1(5) . . ?
C44 C40 C46 119.5(6) . . ?
C39 C41 C16 119.6(5) . . ?
C40 C44 C19 119.7(6) . . ?
C53 C45 C31 120.9(6) . . ?
C40 C46 C32 120.9(5) . . ?
C53 C50 C33 120.3(6) . . ?
C36 C51 C37 120.3(6) . . ?
C39 C52 C20 119.7(5) . . ?
C50 C53 C45 120.5(6) . . ?
F1 B5 F0AA 110.2(8) . . ?
F1AA B5 F1 111.3(7) . . ?
F1AA B5 F0AA 102.9(7) . . ?
F6 B5 F1 110.3(8) . . ?
F6 B5 F1AA 119.8(10) . . ?
F6 B5 F0AA 101.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.679
