# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_4-BArF4
_database_code_depnum_ccdc_archive 'CCDC 2105981'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2021-08-27 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_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         'C32 H12 B F24, C34 H44 F5 N P Pd, C H2 Cl2'
_chemical_formula_sum            'C67 H58 B Cl2 F29 N P Pd'
_chemical_formula_weight         1647.22
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 '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                   13.4173(7)
_cell_length_b                   15.6707(7)
_cell_length_c                   18.5278(8)
_cell_angle_alpha                84.761(4)
_cell_angle_beta                 70.245(4)
_cell_angle_gamma                89.960(4)
_cell_volume                     3649.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7179
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.6440
_cell_measurement_theta_min      3.9050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.256
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 -25 0.3770
5 -4 25 0.3770
-12 1 -24 0.2802
5 20 13 0.2400
-15 -3 7 0.2879
15 5 -7 0.2443
-6 19 10 0.2440
2 22 7 0.2999
1 20 12 0.2425
-6 18 12 0.2423
6 -18 -12 0.2423

_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.772
_exptl_crystal_size_min          0.485
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25676
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.619
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  62.00   1.00    6.66    --  -10.64  57.00 -90.00   97
  2  ω    -77.00  17.00   1.00    6.66    --  -10.64 -57.00 120.00   94
  3  ω     35.00 101.00   1.00    6.66    --   12.51 178.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10550
_reflns_number_total             16741
_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         0.440
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         16741
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67B-Cl2
 1.6 with sigma of 0.02
3. Others
 Sof(F15A)=Sof(F16A)=Sof(F17A)=1-FVAR(1)
 Sof(F16)=Sof(F15)=Sof(F17)=FVAR(1)
 Sof(F9A)=Sof(F10A)=Sof(F11A)=1-FVAR(2)
 Sof(F9)=Sof(F10)=Sof(F11)=FVAR(2)
 Sof(F6A)=Sof(F7A)=Sof(F8A)=1-FVAR(3)
 Sof(F6)=Sof(F7)=Sof(F8)=FVAR(3)
 Sof(F27A)=Sof(F28A)=Sof(F29A)=1-FVAR(4)
 Sof(F27)=Sof(F28)=Sof(F29)=FVAR(4)
 Sof(F21A)=Sof(F22A)=Sof(F23A)=1-FVAR(5)
 Sof(F21)=Sof(F22)=Sof(F23)=FVAR(5)
 Sof(F18A)=Sof(F19A)=Sof(F20A)=1-FVAR(6)
 Sof(F18)=Sof(F19)=Sof(F20)=FVAR(6)
 Sof(F24A)=Sof(F25A)=Sof(F26A)=1-FVAR(7)
 Sof(F24)=Sof(F25)=Sof(F26)=FVAR(7)
 Sof(Cl1)=Sof(Cl2)=Sof(C67B)=Sof(H67A)=Sof(H67B)=1-FVAR(8)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C67A)=Sof(H67C)=Sof(H67D)=FVAR(8)
 Fixed Sof: F12A(0.25) F13A(0.25) F14A(0.25) N1B(0.5) C33B(0.5) C34B(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) N1A(0.5) F12(0.75) F13(0.75) F14(0.75) C33A(0.5)
 C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C21(H21), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C67B(H67A,H67B), C67A(H67C,H67D)
4.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C39(H39), C42(H42), C44(H44), C47(H47), C50(H50), C52(H52),
 C55(H55), C58(H58), C60(H60), C63(H63), C66(H66), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6)
4.d Idealised Me refined as rotating group:
 C34B(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_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
B1 B -0.2666(2) 0.7478(2) 0.84204(19) 0.0459(8) Uani 1 1 d . . . . .
F6A F -0.038(3) 0.7898(16) 0.5437(7) 0.216(10) Uani 0.53(3) 1 d . . P A 2
F7A F 0.0839(7) 0.709(3) 0.5264(6) 0.176(11) Uani 0.53(3) 1 d . . P A 2
F8A F -0.073(2) 0.6586(17) 0.5591(8) 0.172(10) Uani 0.53(3) 1 d . . P A 2
F9A F 0.1138(8) 0.6074(4) 0.8298(6) 0.121(3) Uani 0.73(2) 1 d . . P B 2
F10A F 0.2211(7) 0.6818(12) 0.7369(6) 0.145(4) Uani 0.73(2) 1 d . . P B 2
F11A F 0.1327(8) 0.7359(8) 0.8362(7) 0.104(3) Uani 0.73(2) 1 d . . P B 2
F12A F -0.5932(13) 0.522(3) 0.7985(15) 0.164(12) Uani 0.25 1 d . . P C 2
F13A F -0.495(3) 0.597(2) 0.710(2) 0.176(16) Uani 0.25 1 d . . P C 2
F14A F -0.4686(17) 0.4713(18) 0.7266(17) 0.127(7) Uani 0.25 1 d . . P C 2
F15A F -0.3923(17) 0.3898(11) 0.9905(11) 0.169(9) Uani 0.37(3) 1 d . . P D 2
F16 F -0.4281(7) 0.3828(4) 0.9981(3) 0.074(2) Uani 0.63(3) 1 d . . P D 1
F16A F -0.3340(14) 0.4683(12) 1.0247(7) 0.090(4) Uani 0.37(3) 1 d . . P D 2
F17A F -0.2485(17) 0.405(2) 0.9337(10) 0.123(8) Uani 0.37(3) 1 d . . P D 2
F18A F -0.4556(8) 0.757(2) 1.1922(5) 0.179(10) Uani 0.50(2) 1 d . . P E 2
F19A F -0.5262(9) 0.8518(7) 1.1437(15) 0.149(7) Uani 0.50(2) 1 d . . P E 2
F20A F -0.5406(9) 0.7304(7) 1.1201(7) 0.105(5) Uani 0.50(2) 1 d . . P E 2
F21A F -0.1134(13) 0.9215(17) 1.0766(5) 0.138(6) Uani 0.53(2) 1 d . . P F 2
F22A F -0.0245(6) 0.8913(13) 0.9706(12) 0.142(7) Uani 0.53(2) 1 d . . P F 2
F23A F -0.1164(19) 0.9978(8) 0.9798(19) 0.189(10) Uani 0.53(2) 1 d . . P F 2
F24A F -0.286(2) 1.099(2) 0.654(2) 0.172(12) Uani 0.38(3) 1 d . . P G 2
F25A F -0.169(3) 1.0079(15) 0.626(2) 0.177(10) Uani 0.38(3) 1 d . . P G 2
F26A F -0.197(4) 1.078(2) 0.729(2) 0.236(14) Uani 0.38(3) 1 d . . P G 2
F27A F -0.6324(14) 0.9822(9) 0.8275(14) 0.146(8) Uani 0.47(2) 1 d . . P H 2
F28A F -0.6421(9) 0.861(2) 0.800(2) 0.213(11) Uani 0.47(2) 1 d . . P H 2
F29A F -0.6417(11) 0.877(3) 0.9098(11) 0.224(18) Uani 0.47(2) 1 d . . P H 2
C35 C -0.1460(2) 0.73354(18) 0.78413(16) 0.0466(7) Uani 1 1 d . . . . .
C36 C -0.0598(2) 0.71450(18) 0.80801(17) 0.0505(7) Uani 1 1 d . . . . .
H36 H -0.0697 0.7118 0.8603 0.061 Uiso 1 1 calc R . . . .
C37 C 0.0395(2) 0.6995(2) 0.75743(18) 0.0544(8) Uani 1 1 d . . . . .
C38 C 0.1274(3) 0.6823(3) 0.7887(3) 0.0779(11) Uani 1 1 d . . . . .
C39 C 0.0582(2) 0.7009(2) 0.67985(19) 0.0640(9) Uani 1 1 d . . . . .
H39 H 0.1254 0.6918 0.6457 0.077 Uiso 1 1 calc R . . . .
C40 C -0.0262(3) 0.7162(2) 0.65408(18) 0.0642(9) Uani 1 1 d . . . . .
C41 C -0.0090(4) 0.7151(5) 0.5701(3) 0.0990(16) Uani 1 1 d . . . . .
C42 C -0.1248(2) 0.7327(2) 0.70501(17) 0.0561(8) Uani 1 1 d . . . . .
H42 H -0.1797 0.7437 0.6857 0.067 Uiso 1 1 calc R . . . .
C43 C -0.32829(19) 0.65543(18) 0.85216(16) 0.0438(7) Uani 1 1 d . . . . .
C44 C -0.3139(2) 0.58802(19) 0.90126(16) 0.0460(7) Uani 1 1 d . . . . .
H44 H -0.2724 0.5979 0.9312 0.055 Uiso 1 1 calc R . . . .
C45 C -0.3583(2) 0.50668(19) 0.90780(17) 0.0491(7) Uani 1 1 d . . . . .
C46 C -0.3356(3) 0.4361(2) 0.9586(2) 0.0649(9) Uani 1 1 d . . . . .
C47 C -0.4208(2) 0.4898(2) 0.86418(19) 0.0570(8) Uani 1 1 d . . . . .
H47 H -0.4520 0.4357 0.8687 0.068 Uiso 1 1 calc R . . . .
C48 C -0.4354(2) 0.5544(2) 0.81458(18) 0.0531(8) Uani 1 1 d . . . . .
C49 C -0.5013(3) 0.5393(3) 0.7646(3) 0.0785(11) Uani 1 1 d . . . . .
C50 C -0.3899(2) 0.6359(2) 0.80808(17) 0.0503(7) Uani 1 1 d . . . . .
H50 H -0.4010 0.6785 0.7734 0.060 Uiso 1 1 calc R . . . .
C51 C -0.2721(2) 0.77858(17) 0.92599(16) 0.0448(7) Uani 1 1 d . . . . .
C52 C -0.1944(2) 0.83331(18) 0.93350(17) 0.0503(7) Uani 1 1 d . . . . .
H52 H -0.1344 0.8484 0.8908 0.060 Uiso 1 1 calc R . . . .
C53 C -0.2043(2) 0.86548(19) 1.00264(18) 0.0517(7) Uani 1 1 d . . . . .
C54 C -0.1146(3) 0.9203(3) 1.0071(3) 0.0759(11) Uani 1 1 d . . . . .
C55 C -0.2915(2) 0.84723(19) 1.06671(18) 0.0531(8) Uani 1 1 d . . . . .
H55 H -0.2968 0.8688 1.1130 0.064 Uiso 1 1 calc R . . . .
C56 C -0.3719(2) 0.79580(18) 1.06113(17) 0.0507(7) Uani 1 1 d . . . . .
C57 C -0.4691(3) 0.7775(3) 1.1291(2) 0.0707(10) Uani 1 1 d . . . . .
C58 C -0.3602(2) 0.76104(18) 0.99216(17) 0.0498(7) Uani 1 1 d . . . . .
H58 H -0.4136 0.7245 0.9903 0.060 Uiso 1 1 calc R . . . .
C59 C -0.3222(2) 0.82677(19) 0.80820(17) 0.0503(7) Uani 1 1 d . . . . .
C60 C -0.2655(3) 0.8964(2) 0.75969(19) 0.0602(8) Uani 1 1 d . . . . .
H60 H -0.1919 0.8946 0.7410 0.072 Uiso 1 1 calc R . . . .
C61 C -0.3126(3) 0.9682(2) 0.7377(2) 0.0722(10) Uani 1 1 d . . . . .
C62 C -0.2439(5) 1.0400(4) 0.6851(4) 0.1080(17) Uani 1 1 d . . . . .
C63 C -0.4207(3) 0.9740(2) 0.7642(2) 0.0774(10) Uani 1 1 d . . . . .
H63 H -0.4529 1.0221 0.7499 0.093 Uiso 1 1 calc R . . . .
C64 C -0.4801(3) 0.9068(3) 0.8125(2) 0.0698(10) Uani 1 1 d . . . . .
C65 C -0.5985(4) 0.9113(5) 0.8454(4) 0.1088(16) Uani 1 1 d . . . . .
C66 C -0.4321(2) 0.8351(2) 0.83430(18) 0.0600(8) Uani 1 1 d . . . . .
H66 H -0.4747 0.7911 0.8674 0.072 Uiso 1 1 calc R . . . .
C1 C -0.1970(2) 0.9116(2) 1.3374(2) 0.0579(8) Uani 1 1 d . . . . .
F1 F -0.41777(17) 0.98085(14) 1.36399(15) 0.0955(7) Uani 1 1 d . . . . .
N1B N 0.0575(16) 0.8266(8) 1.1871(14) 0.051(3) Uani 0.5 1 d . . P I 2
P1 P -0.09722(6) 0.66892(5) 1.27488(4) 0.04596(19) Uani 1 1 d . . . . .
Pd1 Pd -0.10041(2) 0.81572(2) 1.26508(2) 0.05220(9) Uani 1 1 d . . . . .
C2 C -0.1596(3) 0.9630(2) 1.2670(2) 0.0766(10) Uani 1 1 d . . . . .
H2 H -0.1785 0.9493 1.2255 0.092 Uiso 1 1 calc R . . . .
F2 F -0.6063(2) 0.99562(18) 1.47398(18) 0.1331(11) Uani 1 1 d . . . . .
C3 C -0.0937(4) 1.0350(3) 1.2593(3) 0.1102(17) Uani 1 1 d . . . . .
H3 H -0.0696 1.0692 1.2126 0.132 Uiso 1 1 calc R . . . .
F3 F -0.7380(2) 0.8566(2) 1.5318(2) 0.1553(13) Uani 1 1 d . . . . .
C4 C -0.0650(4) 1.0551(4) 1.3182(5) 0.130(2) Uani 1 1 d . . . . .
H4 H -0.0222 1.1037 1.3125 0.156 Uiso 1 1 calc R . . . .
F4 F -0.6788(2) 0.7040(2) 1.4791(2) 0.1657(15) Uani 1 1 d . . . . .
C5 C -0.0988(4) 1.0039(4) 1.3884(4) 0.1144(19) Uani 1 1 d . . . . .
H5 H -0.0780 1.0183 1.4289 0.137 Uiso 1 1 calc R . . . .
F5 F -0.48809(19) 0.68761(16) 1.3723(2) 0.1268(10) Uani 1 1 d . . . . .
C6 C -0.1625(3) 0.9322(3) 1.3978(2) 0.0817(12) Uani 1 1 d . . . . .
H6 H -0.1829 0.8973 1.4441 0.098 Uiso 1 1 calc R . . . .
C7 C -0.2494(2) 0.83006(19) 1.34086(17) 0.0522(7) Uani 1 1 d . . . . .
H7 H -0.2646 0.7952 1.3902 0.063 Uiso 1 1 calc R . . . .
C8 C -0.3372(2) 0.8247(2) 1.3057(2) 0.0645(9) Uani 1 1 d . . . . .
H8A H -0.3253 0.8698 1.2639 0.077 Uiso 1 1 calc R . . . .
H8B H -0.3347 0.7701 1.2845 0.077 Uiso 1 1 calc R . . . .
C9 C -0.4455(2) 0.8337(2) 1.3656(2) 0.0623(9) Uani 1 1 d . . . . .
C10 C -0.4802(3) 0.9102(2) 1.3927(2) 0.0705(10) Uani 1 1 d . . . . .
C11 C -0.5773(3) 0.9185(3) 1.4490(3) 0.0878(12) Uani 1 1 d . . . . .
C12 C -0.6438(3) 0.8494(4) 1.4782(3) 0.1012(14) Uani 1 1 d . . . . .
C13 C -0.6139(3) 0.7718(3) 1.4515(3) 0.1019(15) Uani 1 1 d . . . . .
C14 C -0.5157(3) 0.7651(3) 1.3962(3) 0.0839(12) Uani 1 1 d . . . . .
C15 C 0.0307(2) 0.6380(2) 1.28400(17) 0.0534(7) Uani 1 1 d . . . . .
H15 H 0.0837 0.6569 1.2338 0.064 Uiso 1 1 calc R . . . .
C16 C 0.0619(3) 0.6863(2) 1.34234(19) 0.0673(9) Uani 1 1 d . . . . .
H16A H 0.0539 0.7473 1.3326 0.081 Uiso 1 1 calc R . . . .
H16B H 0.0153 0.6677 1.3941 0.081 Uiso 1 1 calc R . . . .
C17 C 0.1762(3) 0.6691(3) 1.3358(2) 0.0849(12) Uani 1 1 d . . . . .
H17A H 0.2232 0.6917 1.2852 0.102 Uiso 1 1 calc R . . . .
H17B H 0.1940 0.6982 1.3740 0.102 Uiso 1 1 calc R . . . .
C18 C 0.1920(3) 0.5745(3) 1.3479(3) 0.0991(14) Uani 1 1 d . . . . .
H18A H 0.1500 0.5533 1.4002 0.119 Uiso 1 1 calc R . . . .
H18B H 0.2659 0.5651 1.3412 0.119 Uiso 1 1 calc R . . . .
C19 C 0.1604(3) 0.5248(3) 1.2921(2) 0.0869(12) Uani 1 1 d . . . . .
H19A H 0.1675 0.4640 1.3039 0.104 Uiso 1 1 calc R . . . .
H19B H 0.2079 0.5411 1.2400 0.104 Uiso 1 1 calc R . . . .
C20 C 0.0462(3) 0.5416(2) 1.2963(2) 0.0681(9) Uani 1 1 d . . . . .
H20A H -0.0023 0.5187 1.3462 0.082 Uiso 1 1 calc R . . . .
H20B H 0.0305 0.5127 1.2571 0.082 Uiso 1 1 calc R . . . .
C21 C -0.2089(2) 0.6133(2) 1.35353(16) 0.0538(7) Uani 1 1 d . . . . .
H21 H -0.2721 0.6434 1.3517 0.065 Uiso 1 1 calc R . . . .
C22 C -0.2037(3) 0.6241(2) 1.43427(17) 0.0621(8) Uani 1 1 d . . . . .
H22A H -0.1450 0.5923 1.4412 0.074 Uiso 1 1 calc R . . . .
H22B H -0.1910 0.6842 1.4382 0.074 Uiso 1 1 calc R . . . .
C23 C -0.3053(3) 0.5924(3) 1.4970(2) 0.0897(13) Uani 1 1 d . . . . .
H23A H -0.3631 0.6275 1.4929 0.108 Uiso 1 1 calc R . . . .
H23B H -0.2987 0.5976 1.5469 0.108 Uiso 1 1 calc R . . . .
C24 C -0.3301(4) 0.4998(3) 1.4905(2) 0.1008(14) Uani 1 1 d . . . . .
H24A H -0.3976 0.4819 1.5294 0.121 Uiso 1 1 calc R . . . .
H24B H -0.2760 0.4640 1.5001 0.121 Uiso 1 1 calc R . . . .
C25 C -0.3346(3) 0.4875(3) 1.4111(2) 0.0889(12) Uani 1 1 d . . . . .
H25A H -0.3936 0.5185 1.4037 0.107 Uiso 1 1 calc R . . . .
H25B H -0.3467 0.4271 1.4079 0.107 Uiso 1 1 calc R . . . .
C26 C -0.2322(3) 0.5193(2) 1.3477(2) 0.0707(10) Uani 1 1 d . . . . .
H26A H -0.2385 0.5131 1.2978 0.085 Uiso 1 1 calc R . . . .
H26B H -0.1741 0.4849 1.3523 0.085 Uiso 1 1 calc R . . . .
C27 C -0.0987(2) 0.6238(2) 1.18658(16) 0.0499(7) Uani 1 1 d . . . . .
H27 H -0.0980 0.5613 1.1958 0.060 Uiso 1 1 calc R . . . .
C28 C -0.0032(3) 0.6515(3) 1.11610(17) 0.0705(10) Uani 1 1 d . . . . .
H28A H 0.0612 0.6368 1.1265 0.085 Uiso 1 1 calc R . . . .
H28B H -0.0023 0.7133 1.1047 0.085 Uiso 1 1 calc R . . . .
C29 C -0.0066(3) 0.6074(3) 1.04603(19) 0.0816(12) Uani 1 1 d . . . . .
H29A H 0.0540 0.6271 1.0013 0.098 Uiso 1 1 calc R . . . .
H29B H -0.0023 0.5459 1.0561 0.098 Uiso 1 1 calc R . . . .
C30 C -0.1070(3) 0.6269(3) 1.0293(2) 0.0789(11) Uani 1 1 d . . . . .
H30A H -0.1094 0.5953 0.9873 0.095 Uiso 1 1 calc R . . . .
H30B H -0.1074 0.6876 1.0135 0.095 Uiso 1 1 calc R . . . .
C31 C -0.2037(3) 0.6027(2) 1.0995(2) 0.0747(11) Uani 1 1 d . . . . .
H31A H -0.2080 0.5409 1.1114 0.090 Uiso 1 1 calc R . . . .
H31B H -0.2668 0.6197 1.0881 0.090 Uiso 1 1 calc R . . . .
C32 C -0.2003(2) 0.6457(2) 1.16975(18) 0.0615(8) Uani 1 1 d . . . . .
H32A H -0.2033 0.7074 1.1600 0.074 Uiso 1 1 calc R . . . .
H32B H -0.2613 0.6264 1.2143 0.074 Uiso 1 1 calc R . . . .
C33B C 0.1239(17) 0.8408(13) 1.1497(15) 0.091(5) Uani 0.5 1 d . . P I 2
C34B C 0.235(2) 0.8506(19) 1.085(2) 0.211(17) Uani 0.5 1 d . . P I 2
H34A H 0.2328 0.8235 1.0408 0.317 Uiso 0.5 1 calc GR . P I 2
H34B H 0.2874 0.8239 1.1034 0.317 Uiso 0.5 1 calc GR . P I 2
H34C H 0.2540 0.9103 1.0697 0.317 Uiso 0.5 1 calc GR . P I 2
Cl1 Cl -0.5622(9) 0.7847(9) 1.6537(8) 0.359(7) Uani 0.537(10) 1 d . . P J 2
Cl2 Cl -0.3501(12) 0.7963(8) 1.5845(8) 0.368(7) Uani 0.537(10) 1 d D . P J 2
C67B C -0.464(2) 0.8173(13) 1.6382(9) 0.28(3) Uani 0.537(10) 1 d D . P J 2
H67A H -0.4566 0.8159 1.6886 0.334 Uiso 0.537(10) 1 calc R . P J 2
H67B H -0.4700 0.8775 1.6229 0.334 Uiso 0.537(10) 1 calc R . P J 2
Cl1A Cl -0.5373(5) 0.7496(5) 1.5990(5) 0.192(3) Uani 0.463(10) 1 d . . P J 1
N1A N 0.050(2) 0.8512(9) 1.1864(16) 0.064(4) Uani 0.5 1 d . . P I 1
Cl2A Cl -0.3328(4) 0.7940(3) 1.6008(3) 0.129(2) Uani 0.463(10) 1 d . . P J 1
F6 F 0.045(2) 0.7794(14) 0.5289(6) 0.143(7) Uani 0.47(3) 1 d . . P A 1
F7 F 0.047(3) 0.6464(13) 0.5421(8) 0.158(10) Uani 0.47(3) 1 d . . P A 1
F8 F -0.0918(9) 0.717(2) 0.5508(8) 0.146(9) Uani 0.47(3) 1 d . . P A 1
F9 F 0.208(2) 0.652(2) 0.738(2) 0.132(12) Uani 0.27(2) 1 d . . P B 1
F10 F 0.172(4) 0.7620(15) 0.793(4) 0.178(15) Uani 0.27(2) 1 d . . P B 1
F11 F 0.1035(16) 0.643(5) 0.8528(19) 0.23(2) Uani 0.27(2) 1 d . . P B 1
F12 F -0.5865(6) 0.5868(6) 0.7831(5) 0.126(2) Uani 0.75 1 d . . P C 1
F13 F -0.4492(6) 0.5572(8) 0.6920(3) 0.122(3) Uani 0.75 1 d . . P C 1
F14 F -0.5395(10) 0.4600(4) 0.7743(6) 0.137(3) Uani 0.75 1 d . . P C 1
F15 F -0.2771(8) 0.3731(5) 0.9151(7) 0.103(2) Uani 0.63(3) 1 d . . P D 1
F17 F -0.2824(18) 0.4543(7) 1.0007(11) 0.146(6) Uani 0.63(3) 1 d . . P D 1
F18 F -0.4833(13) 0.8301(8) 1.1800(5) 0.101(5) Uani 0.50(2) 1 d . . P E 1
F19 F -0.5515(8) 0.7667(19) 1.1155(8) 0.160(7) Uani 0.50(2) 1 d . . P E 1
F20 F -0.4614(10) 0.7015(6) 1.1695(9) 0.125(5) Uani 0.50(2) 1 d . . P E 1
F21 F -0.0420(16) 0.8764(7) 1.0241(19) 0.150(8) Uani 0.47(2) 1 d . . P F 1
F22 F -0.0663(13) 0.9674(12) 0.9458(6) 0.104(5) Uani 0.47(2) 1 d . . P F 1
F23 F -0.1467(10) 0.9729(13) 1.0609(12) 0.122(7) Uani 0.47(2) 1 d . . P F 1
F24 F -0.3002(12) 1.1109(6) 0.6908(11) 0.146(5) Uani 0.62(3) 1 d . . P G 1
F25 F -0.2183(18) 1.0267(11) 0.6127(7) 0.152(5) Uani 0.62(3) 1 d . . P G 1
F26 F -0.1587(8) 1.0576(8) 0.6973(10) 0.135(5) Uani 0.62(3) 1 d . . P G 1
F27 F -0.6408(12) 0.9637(15) 0.8070(10) 0.170(9) Uani 0.53(2) 1 d . . P H 1
F28 F -0.6489(7) 0.8437(8) 0.8643(14) 0.135(7) Uani 0.53(2) 1 d . . P H 1
F29 F -0.6216(8) 0.9524(10) 0.9138(7) 0.145(4) Uani 0.53(2) 1 d . . P H 1
C33A C 0.1442(17) 0.8667(13) 1.1453(12) 0.077(4) Uani 0.5 1 d . . P I 1
C34A C 0.2497(19) 0.8949(17) 1.1007(18) 0.151(10) Uani 0.5 1 d . . P I 1
H34D H 0.2678 0.8760 1.0501 0.227 Uiso 0.5 1 calc GR . P I 1
H34E H 0.2976 0.8712 1.1252 0.227 Uiso 0.5 1 calc GR . P I 1
H34F H 0.2549 0.9563 1.0968 0.227 Uiso 0.5 1 calc GR . P I 1
C67A C -0.4558(12) 0.801(2) 1.608(3) 0.31(2) Uani 0.463(10) 1 d . . P J 1
H67C H -0.4884 0.8177 1.6598 0.369 Uiso 0.463(10) 1 calc R . P J 1
H67D H -0.4549 0.8525 1.5744 0.369 Uiso 0.463(10) 1 calc R . P J 1


_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
B1 C35 1.640(4) . ?
B1 C43 1.632(4) . ?
B1 C51 1.648(4) . ?
B1 C59 1.629(5) . ?
F6A C41 1.337(17) . ?
F7A C41 1.245(9) . ?
F8A C41 1.308(12) . ?
F9A C38 1.316(9) . ?
F10A C38 1.299(9) . ?
F11A C38 1.291(7) . ?
F12A C49 1.198(16) . ?
F13A C49 1.28(2) . ?
F14A C49 1.324(16) . ?
F15A F16A 1.73(3) . ?
F15A C46 1.04(2) . ?
F16 C46 1.431(9) . ?
F16A C46 1.372(15) . ?
F17A C46 1.225(12) . ?
F18A C57 1.256(11) . ?
F19A C57 1.389(11) . ?
F20A C57 1.275(9) . ?
F21A C54 1.295(9) . ?
F22A C54 1.277(10) . ?
F23A C54 1.277(12) . ?
F24A C62 1.28(2) . ?
F25A C62 1.35(3) . ?
F26A C62 1.36(2) . ?
F27A C65 1.259(16) . ?
F28A C65 1.466(18) . ?
F29A C65 1.213(15) . ?
C35 C36 1.394(4) . ?
C35 C42 1.397(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(4) . ?
C37 C38 1.494(5) . ?
C37 C39 1.371(4) . ?
C38 F9 1.30(2) . ?
C38 F10 1.41(2) . ?
C38 F11 1.22(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(5) . ?
C40 C41 1.496(5) . ?
C40 C42 1.381(4) . ?
C41 F6 1.269(13) . ?
C41 F7 1.351(12) . ?
C41 F8 1.277(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(4) . ?
C43 C50 1.395(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(4) . ?
C45 C46 1.485(5) . ?
C45 C47 1.387(4) . ?
C46 F15 1.399(9) . ?
C46 F17 1.271(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.363(5) . ?
C48 C49 1.512(4) . ?
C48 C50 1.394(4) . ?
C49 F12 1.326(7) . ?
C49 F13 1.293(8) . ?
C49 F14 1.318(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.402(4) . ?
C51 C58 1.391(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(4) . ?
C53 C54 1.508(4) . ?
C53 C55 1.363(4) . ?
C54 F21 1.299(11) . ?
C54 F22 1.268(11) . ?
C54 F23 1.311(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(4) . ?
C56 C57 1.481(4) . ?
C56 C58 1.395(4) . ?
C57 F18 1.275(7) . ?
C57 F19 1.230(10) . ?
C57 F20 1.371(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.391(4) . ?
C59 C66 1.398(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.386(5) . ?
C61 C62 1.504(6) . ?
C61 C63 1.371(5) . ?
C62 F24 1.335(14) . ?
C62 F25 1.304(15) . ?
C62 F26 1.272(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.376(5) . ?
C64 C65 1.501(6) . ?
C64 C66 1.390(5) . ?
C65 F27 1.292(16) . ?
C65 F28 1.215(12) . ?
C65 F29 1.413(13) . ?
C66 H66 0.9300 . ?
C1 Pd1 2.219(3) . ?
C1 C2 1.404(5) . ?
C1 C6 1.409(5) . ?
C1 C7 1.445(4) . ?
F1 C10 1.343(4) . ?
N1B Pd1 2.12(2) . ?
N1B C33B 0.94(3) . ?
P1 Pd1 2.2925(8) . ?
P1 C15 1.841(3) . ?
P1 C21 1.850(3) . ?
P1 C27 1.846(2) . ?
Pd1 C2 2.440(4) . ?
Pd1 C7 2.044(3) . ?
Pd1 N1A 2.09(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(6) . ?
F2 C11 1.344(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.337(8) . ?
F3 C12 1.330(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(8) . ?
F4 C13 1.324(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(6) . ?
F5 C14 1.340(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.533(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.518(4) . ?
C9 C10 1.363(5) . ?
C9 C14 1.375(5) . ?
C10 C11 1.381(5) . ?
C11 C12 1.353(6) . ?
C12 C13 1.362(6) . ?
C13 C14 1.380(6) . ?
C15 H15 0.9800 . ?
C15 C16 1.539(4) . ?
C15 C20 1.533(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.522(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.504(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.517(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.531(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C22 1.546(4) . ?
C21 C26 1.527(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.512(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.523(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.523(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.517(4) . ?
C27 C32 1.530(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.539(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.506(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.512(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.534(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33B C34B 1.57(4) . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
Cl1 C67B 1.34(3) . ?
Cl2 C67B 1.569(19) . ?
C67B H67A 0.9700 . ?
C67B H67B 0.9700 . ?
Cl1A C67A 1.42(3) . ?
N1A C33A 1.25(3) . ?
Cl2A C67A 1.61(2) . ?
C33A C34A 1.42(3) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 B1 C51 114.0(2) . . ?
C43 B1 C35 104.7(2) . . ?
C43 B1 C51 111.4(2) . . ?
C59 B1 C35 111.8(3) . . ?
C59 B1 C43 113.5(2) . . ?
C59 B1 C51 101.9(2) . . ?
C46 F15A F16A 52.4(10) . . ?
C46 F16A F15A 36.7(8) . . ?
C36 C35 B1 124.8(2) . . ?
C36 C35 C42 114.5(3) . . ?
C42 C35 B1 120.5(2) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.9(3) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 118.7(3) . . ?
C39 C37 C36 121.1(3) . . ?
C39 C37 C38 120.1(3) . . ?
F9A C38 C37 111.8(5) . . ?
F10A C38 F9A 105.9(8) . . ?
F10A C38 C37 114.9(6) . . ?
F11A C38 F9A 103.6(7) . . ?
F11A C38 F10A 106.8(7) . . ?
F11A C38 C37 113.1(4) . . ?
F9 C38 C37 110.9(14) . . ?
F9 C38 F10 99(2) . . ?
F10 C38 C37 107.4(12) . . ?
F11 C38 C37 116.8(12) . . ?
F11 C38 F9 114(3) . . ?
F11 C38 F10 107(2) . . ?
C37 C39 H39 121.1 . . ?
C37 C39 C40 117.8(3) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 C41 119.0(3) . . ?
C42 C40 C39 120.6(3) . . ?
C42 C40 C41 120.4(4) . . ?
F6A C41 C40 109.0(7) . . ?
F7A C41 F6A 103.5(11) . . ?
F7A C41 F8A 111.7(10) . . ?
F7A C41 C40 117.0(6) . . ?
F8A C41 F6A 103.8(12) . . ?
F8A C41 C40 110.8(8) . . ?
F6 C41 C40 113.4(6) . . ?
F6 C41 F7 104.8(9) . . ?
F6 C41 F8 102.2(12) . . ?
F7 C41 C40 110.9(8) . . ?
F8 C41 C40 116.5(6) . . ?
F8 C41 F7 108.0(10) . . ?
C35 C42 H42 118.5 . . ?
C40 C42 C35 123.0(3) . . ?
C40 C42 H42 118.5 . . ?
C44 C43 B1 120.8(2) . . ?
C44 C43 C50 115.5(2) . . ?
C50 C43 B1 123.4(3) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 C43 123.1(2) . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 C47 119.9(3) . . ?
C47 C45 C46 119.5(3) . . ?
F15A C46 F16A 91.0(13) . . ?
F15A C46 F17A 110.7(14) . . ?
F15A C46 C45 122.4(10) . . ?
F16 C46 C45 111.3(4) . . ?
F16A C46 C45 108.7(8) . . ?
F17A C46 F16A 103.3(13) . . ?
F17A C46 C45 115.9(8) . . ?
F15 C46 F16 96.0(5) . . ?
F15 C46 C45 110.7(5) . . ?
F17 C46 F16 114.2(11) . . ?
F17 C46 C45 118.0(5) . . ?
F17 C46 F15 103.9(8) . . ?
C45 C47 H47 120.8 . . ?
C48 C47 C45 118.5(3) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C49 120.8(3) . . ?
C47 C48 C50 121.2(3) . . ?
C50 C48 C49 118.0(3) . . ?
F12A C49 F13A 108.0(19) . . ?
F12A C49 F14A 102.7(12) . . ?
F12A C49 C48 115.5(12) . . ?
F13A C49 F14A 102.0(16) . . ?
F13A C49 C48 116.6(8) . . ?
F14A C49 C48 110.4(8) . . ?
F12 C49 C48 110.5(4) . . ?
F13 C49 C48 112.6(4) . . ?
F13 C49 F12 108.1(6) . . ?
F13 C49 F14 107.7(6) . . ?
F14 C49 C48 113.3(4) . . ?
F14 C49 F12 104.3(5) . . ?
C43 C50 H50 119.1 . . ?
C48 C50 C43 121.8(3) . . ?
C48 C50 H50 119.1 . . ?
C52 C51 B1 122.0(2) . . ?
C58 C51 B1 122.3(2) . . ?
C58 C51 C52 115.2(2) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 118.6(3) . . ?
C55 C53 C52 121.8(2) . . ?
C55 C53 C54 119.6(3) . . ?
F21A C54 C53 113.2(6) . . ?
F22A C54 F21A 103.7(8) . . ?
F22A C54 C53 111.7(5) . . ?
F23A C54 F21A 107.6(8) . . ?
F23A C54 F22A 107.6(10) . . ?
F23A C54 C53 112.5(6) . . ?
F21 C54 C53 113.6(6) . . ?
F21 C54 F23 104.6(8) . . ?
F22 C54 C53 114.6(5) . . ?
F22 C54 F21 105.7(10) . . ?
F22 C54 F23 105.2(8) . . ?
F23 C54 C53 112.3(6) . . ?
C53 C55 H55 120.9 . . ?
C53 C55 C56 118.3(2) . . ?
C56 C55 H55 120.9 . . ?
C55 C56 C57 119.3(3) . . ?
C55 C56 C58 119.8(3) . . ?
C58 C56 C57 120.8(3) . . ?
F18A C57 F19A 102.4(8) . . ?
F18A C57 F20A 111.6(11) . . ?
F18A C57 C56 116.3(5) . . ?
F19A C57 C56 109.5(7) . . ?
F20A C57 F19A 98.1(8) . . ?
F20A C57 C56 116.3(6) . . ?
F18 C57 C56 114.2(5) . . ?
F18 C57 F20 101.8(6) . . ?
F19 C57 C56 116.1(7) . . ?
F19 C57 F18 110.1(8) . . ?
F19 C57 F20 102.7(10) . . ?
F20 C57 C56 110.4(5) . . ?
C51 C58 C56 123.0(2) . . ?
C51 C58 H58 118.5 . . ?
C56 C58 H58 118.5 . . ?
C60 C59 B1 123.3(3) . . ?
C60 C59 C66 114.5(3) . . ?
C66 C59 B1 121.7(3) . . ?
C59 C60 H60 118.2 . . ?
C61 C60 C59 123.5(3) . . ?
C61 C60 H60 118.2 . . ?
C60 C61 C62 119.3(4) . . ?
C63 C61 C60 120.4(4) . . ?
C63 C61 C62 120.3(4) . . ?
F24A C62 F25A 105.7(16) . . ?
F24A C62 F26A 106.9(16) . . ?
F24A C62 C61 119.7(11) . . ?
F25A C62 F26A 109.3(17) . . ?
F25A C62 C61 109.9(10) . . ?
F26A C62 C61 105.2(14) . . ?
F24 C62 C61 108.8(8) . . ?
F25 C62 C61 112.2(7) . . ?
F25 C62 F24 103.8(9) . . ?
F26 C62 C61 115.9(7) . . ?
F26 C62 F24 108.0(9) . . ?
F26 C62 F25 107.4(11) . . ?
C61 C63 H63 120.9 . . ?
C61 C63 C64 118.1(4) . . ?
C64 C63 H63 120.9 . . ?
C63 C64 C65 120.3(4) . . ?
C63 C64 C66 121.1(3) . . ?
C66 C64 C65 118.6(4) . . ?
F27A C65 F28A 96.1(14) . . ?
F27A C65 C64 113.1(11) . . ?
F28A C65 C64 106.9(7) . . ?
F29A C65 F27A 118.1(17) . . ?
F29A C65 F28A 101.5(16) . . ?
F29A C65 C64 117.1(8) . . ?
F27 C65 C64 115.4(9) . . ?
F27 C65 F29 99.8(10) . . ?
F28 C65 C64 117.1(6) . . ?
F28 C65 F27 110.2(12) . . ?
F28 C65 F29 105.4(11) . . ?
F29 C65 C64 106.8(7) . . ?
C59 C66 H66 118.8 . . ?
C64 C66 C59 122.4(3) . . ?
C64 C66 H66 118.8 . . ?
C2 C1 Pd1 81.31(19) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C7 119.2(3) . . ?
C6 C1 Pd1 114.5(2) . . ?
C6 C1 C7 121.1(4) . . ?
C7 C1 Pd1 63.75(14) . . ?
C33B N1B Pd1 170(2) . . ?
C15 P1 Pd1 107.63(10) . . ?
C15 P1 C21 111.05(15) . . ?
C15 P1 C27 104.61(12) . . ?
C21 P1 Pd1 115.37(10) . . ?
C27 P1 Pd1 112.71(11) . . ?
C27 P1 C21 104.98(13) . . ?
C1 Pd1 P1 134.77(10) . . ?
C1 Pd1 C2 34.66(12) . . ?
N1B Pd1 C1 129.8(4) . . ?
N1B Pd1 P1 91.8(3) . . ?
N1B Pd1 C2 103.7(3) . . ?
P1 Pd1 C2 163.16(9) . . ?
C7 Pd1 C1 39.35(11) . . ?
C7 Pd1 N1B 169.0(4) . . ?
C7 Pd1 P1 99.06(9) . . ?
C7 Pd1 C2 65.76(13) . . ?
C7 Pd1 N1A 158.3(3) . . ?
N1A Pd1 C1 119.9(4) . . ?
N1A Pd1 P1 102.6(3) . . ?
N1A Pd1 C2 92.8(3) . . ?
C1 C2 Pd1 64.03(18) . . ?
C1 C2 H2 120.0 . . ?
Pd1 C2 H2 82.9 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 Pd1 124.2(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
C1 C7 Pd1 76.89(16) . . ?
C1 C7 H7 113.7 . . ?
C1 C7 C8 119.8(3) . . ?
Pd1 C7 H7 113.7 . . ?
C8 C7 Pd1 114.06(19) . . ?
C8 C7 H7 113.7 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.1(2) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 C14 115.3(3) . . ?
C14 C9 C8 122.3(3) . . ?
F1 C10 C9 119.1(3) . . ?
F1 C10 C11 118.1(3) . . ?
C9 C10 C11 122.8(4) . . ?
F2 C11 C10 119.9(4) . . ?
F2 C11 C12 120.0(4) . . ?
C12 C11 C10 120.1(4) . . ?
F3 C12 C11 120.7(4) . . ?
F3 C12 C13 119.9(5) . . ?
C11 C12 C13 119.3(4) . . ?
F4 C13 C12 119.8(4) . . ?
F4 C13 C14 120.9(4) . . ?
C12 C13 C14 119.3(4) . . ?
F5 C14 C9 119.2(3) . . ?
F5 C14 C13 117.8(4) . . ?
C9 C14 C13 123.1(4) . . ?
P1 C15 H15 105.0 . . ?
C16 C15 P1 114.0(2) . . ?
C16 C15 H15 105.0 . . ?
C20 C15 P1 115.9(2) . . ?
C20 C15 H15 105.0 . . ?
C20 C15 C16 110.7(3) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.4(3) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.8(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.0(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.7(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C15 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 C15 110.3(3) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
P1 C21 H21 105.2 . . ?
C22 C21 P1 112.8(2) . . ?
C22 C21 H21 105.2 . . ?
C26 C21 P1 117.7(2) . . ?
C26 C21 H21 105.2 . . ?
C26 C21 C22 109.7(3) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.2(3) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.9(3) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.4(4) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.3(3) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 C21 110.5(3) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
P1 C27 H27 107.4 . . ?
C28 C27 P1 113.65(19) . . ?
C28 C27 H27 107.4 . . ?
C28 C27 C32 109.6(3) . . ?
C32 C27 P1 111.16(18) . . ?
C32 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.7(3) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.1(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.2(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.7(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C27 C32 C31 110.5(2) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N1B C33B C34B 172(3) . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
Cl1 C67B Cl2 135.5(14) . . ?
Cl1 C67B H67A 103.3 . . ?
Cl1 C67B H67B 103.3 . . ?
Cl2 C67B H67A 103.3 . . ?
Cl2 C67B H67B 103.3 . . ?
H67A C67B H67B 105.2 . . ?
C33A N1A Pd1 172(2) . . ?
N1A C33A C34A 173(2) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Cl1A C67A Cl2A 139(3) . . ?
Cl1A C67A H67C 102.4 . . ?
Cl1A C67A H67D 102.4 . . ?
Cl2A C67A H67C 102.4 . . ?
Cl2A C67A H67D 102.4 . . ?
H67C C67A H67D 104.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C35 C36 C37 177.3(3) . . . . ?
B1 C35 C42 C40 -176.3(3) . . . . ?
B1 C43 C44 C45 -175.2(2) . . . . ?
B1 C43 C50 C48 175.4(2) . . . . ?
B1 C51 C52 C53 173.8(3) . . . . ?
B1 C51 C58 C56 -171.5(3) . . . . ?
B1 C59 C60 C61 -172.5(3) . . . . ?
B1 C59 C66 C64 172.7(3) . . . . ?
F15A F16A C46 F17A -111.6(13) . . . . ?
F15A F16A C46 C45 124.8(10) . . . . ?
F16A F15A C46 F17A 104.6(15) . . . . ?
F16A F15A C46 C45 -113.0(11) . . . . ?
C35 B1 C43 C44 78.4(3) . . . . ?
C35 B1 C43 C50 -95.4(3) . . . . ?
C35 B1 C51 C52 35.2(4) . . . . ?
C35 B1 C51 C58 -153.0(3) . . . . ?
C35 B1 C59 C60 -28.0(3) . . . . ?
C35 B1 C59 C66 160.7(2) . . . . ?
C35 C36 C37 C38 178.2(3) . . . . ?
C35 C36 C37 C39 -1.4(5) . . . . ?
C36 C35 C42 C40 -1.4(4) . . . . ?
C36 C37 C38 F9A 69.4(6) . . . . ?
C36 C37 C38 F10A -170.0(10) . . . . ?
C36 C37 C38 F11A -47.1(9) . . . . ?
C36 C37 C38 F9 166.2(19) . . . . ?
C36 C37 C38 F10 -86(3) . . . . ?
C36 C37 C38 F11 34(5) . . . . ?
C36 C37 C39 C40 -1.1(5) . . . . ?
C37 C39 C40 C41 -178.0(4) . . . . ?
C37 C39 C40 C42 2.3(5) . . . . ?
C38 C37 C39 C40 179.3(3) . . . . ?
C39 C37 C38 F9A -111.1(6) . . . . ?
C39 C37 C38 F10A 9.6(11) . . . . ?
C39 C37 C38 F11A 132.5(9) . . . . ?
C39 C37 C38 F9 -14.2(19) . . . . ?
C39 C37 C38 F10 93(3) . . . . ?
C39 C37 C38 F11 -147(5) . . . . ?
C39 C40 C41 F6A -124(2) . . . . ?
C39 C40 C41 F7A -7(2) . . . . ?
C39 C40 C41 F8A 122.5(18) . . . . ?
C39 C40 C41 F6 -71.7(18) . . . . ?
C39 C40 C41 F7 45.9(18) . . . . ?
C39 C40 C41 F8 170(2) . . . . ?
C39 C40 C42 C35 -1.0(5) . . . . ?
C41 C40 C42 C35 179.2(4) . . . . ?
C42 C35 C36 C37 2.6(4) . . . . ?
C42 C40 C41 F6A 56(2) . . . . ?
C42 C40 C41 F7A 173(2) . . . . ?
C42 C40 C41 F8A -57.8(19) . . . . ?
C42 C40 C41 F6 108.0(18) . . . . ?
C42 C40 C41 F7 -134.3(18) . . . . ?
C42 C40 C41 F8 -10(2) . . . . ?
C43 B1 C35 C36 -97.3(3) . . . . ?
C43 B1 C35 C42 77.1(3) . . . . ?
C43 B1 C51 C52 153.4(3) . . . . ?
C43 B1 C51 C58 -34.8(4) . . . . ?
C43 B1 C59 C60 -146.1(3) . . . . ?
C43 B1 C59 C66 42.6(3) . . . . ?
C43 C44 C45 C46 177.0(3) . . . . ?
C43 C44 C45 C47 -0.2(4) . . . . ?
C44 C43 C50 C48 1.3(4) . . . . ?
C44 C45 C46 F15A 143.0(13) . . . . ?
C44 C45 C46 F16 141.0(3) . . . . ?
C44 C45 C46 F16A 39.4(9) . . . . ?
C44 C45 C46 F17A -76(2) . . . . ?
C44 C45 C46 F15 -113.5(6) . . . . ?
C44 C45 C46 F17 6.1(14) . . . . ?
C44 C45 C47 C48 1.1(4) . . . . ?
C45 C47 C48 C49 179.0(3) . . . . ?
C45 C47 C48 C50 -0.7(4) . . . . ?
C46 C45 C47 C48 -176.2(3) . . . . ?
C47 C45 C46 F15A -39.8(14) . . . . ?
C47 C45 C46 F16 -41.7(4) . . . . ?
C47 C45 C46 F16A -143.4(8) . . . . ?
C47 C45 C46 F17A 101(2) . . . . ?
C47 C45 C46 F15 63.8(6) . . . . ?
C47 C45 C46 F17 -176.7(13) . . . . ?
C47 C48 C49 F12A 64(3) . . . . ?
C47 C48 C49 F13A -167(3) . . . . ?
C47 C48 C49 F14A -51.6(18) . . . . ?
C47 C48 C49 F12 116.0(7) . . . . ?
C47 C48 C49 F13 -123.0(7) . . . . ?
C47 C48 C49 F14 -0.5(9) . . . . ?
C47 C48 C50 C43 -0.4(4) . . . . ?
C49 C48 C50 C43 179.8(3) . . . . ?
C50 C43 C44 C45 -0.9(4) . . . . ?
C50 C48 C49 F12A -116(3) . . . . ?
C50 C48 C49 F13A 12(3) . . . . ?
C50 C48 C49 F14A 128.1(17) . . . . ?
C50 C48 C49 F12 -64.2(7) . . . . ?
C50 C48 C49 F13 56.7(8) . . . . ?
C50 C48 C49 F14 179.2(8) . . . . ?
C51 B1 C35 C36 24.7(4) . . . . ?
C51 B1 C35 C42 -160.9(3) . . . . ?
C51 B1 C43 C44 -45.2(3) . . . . ?
C51 B1 C43 C50 140.9(3) . . . . ?
C51 B1 C59 C60 94.0(3) . . . . ?
C51 B1 C59 C66 -77.2(3) . . . . ?
C51 C52 C53 C54 176.9(3) . . . . ?
C51 C52 C53 C55 -1.5(5) . . . . ?
C52 C51 C58 C56 0.8(4) . . . . ?
C52 C53 C54 F21A -156.8(15) . . . . ?
C52 C53 C54 F22A -40.2(15) . . . . ?
C52 C53 C54 F23A 81.0(19) . . . . ?
C52 C53 C54 F21 -87.0(17) . . . . ?
C52 C53 C54 F22 34.6(13) . . . . ?
C52 C53 C54 F23 154.6(15) . . . . ?
C52 C53 C55 C56 -0.7(5) . . . . ?
C53 C55 C56 C57 -177.8(3) . . . . ?
C53 C55 C56 C58 2.9(5) . . . . ?
C54 C53 C55 C56 -179.1(3) . . . . ?
C55 C53 C54 F21A 21.6(16) . . . . ?
C55 C53 C54 F22A 138.2(14) . . . . ?
C55 C53 C54 F23A -100.6(19) . . . . ?
C55 C53 C54 F21 91.4(17) . . . . ?
C55 C53 C54 F22 -146.9(12) . . . . ?
C55 C53 C54 F23 -27.0(15) . . . . ?
C55 C56 C57 F18A -46.0(19) . . . . ?
C55 C56 C57 F19A 69.4(14) . . . . ?
C55 C56 C57 F20A 179.4(9) . . . . ?
C55 C56 C57 F18 19.2(12) . . . . ?
C55 C56 C57 F19 148.9(16) . . . . ?
C55 C56 C57 F20 -94.8(10) . . . . ?
C55 C56 C58 C51 -3.0(5) . . . . ?
C57 C56 C58 C51 177.8(3) . . . . ?
C58 C51 C52 C53 1.5(4) . . . . ?
C58 C56 C57 F18A 133.2(19) . . . . ?
C58 C56 C57 F19A -111.3(14) . . . . ?
C58 C56 C57 F20A -1.4(10) . . . . ?
C58 C56 C57 F18 -161.6(11) . . . . ?
C58 C56 C57 F19 -31.9(17) . . . . ?
C58 C56 C57 F20 84.5(11) . . . . ?
C59 B1 C35 C36 139.5(3) . . . . ?
C59 B1 C35 C42 -46.1(3) . . . . ?
C59 B1 C43 C44 -159.5(2) . . . . ?
C59 B1 C43 C50 26.7(4) . . . . ?
C59 B1 C51 C52 -85.3(3) . . . . ?
C59 B1 C51 C58 86.4(3) . . . . ?
C59 C60 C61 C62 179.9(4) . . . . ?
C59 C60 C61 C63 0.4(5) . . . . ?
C60 C59 C66 C64 0.8(4) . . . . ?
C60 C61 C62 F24A 168(2) . . . . ?
C60 C61 C62 F25A 46(2) . . . . ?
C60 C61 C62 F26A -72(3) . . . . ?
C60 C61 C62 F24 -160.9(10) . . . . ?
C60 C61 C62 F25 84.9(15) . . . . ?
C60 C61 C62 F26 -39.0(12) . . . . ?
C60 C61 C63 C64 -0.3(5) . . . . ?
C61 C63 C64 C65 177.7(4) . . . . ?
C61 C63 C64 C66 0.4(5) . . . . ?
C62 C61 C63 C64 -179.7(4) . . . . ?
C63 C61 C62 F24A -12(3) . . . . ?
C63 C61 C62 F25A -135(2) . . . . ?
C63 C61 C62 F26A 108(3) . . . . ?
C63 C61 C62 F24 18.6(11) . . . . ?
C63 C61 C62 F25 -95.7(14) . . . . ?
C63 C61 C62 F26 140.4(10) . . . . ?
C63 C64 C65 F27A -3.6(13) . . . . ?
C63 C64 C65 F28A 100.9(19) . . . . ?
C63 C64 C65 F29A -146(3) . . . . ?
C63 C64 C65 F27 23.0(16) . . . . ?
C63 C64 C65 F28 155.3(16) . . . . ?
C63 C64 C65 F29 -87.0(9) . . . . ?
C63 C64 C66 C59 -0.7(5) . . . . ?
C65 C64 C66 C59 -178.0(4) . . . . ?
C66 C59 C60 C61 -0.6(4) . . . . ?
C66 C64 C65 F27A 173.8(12) . . . . ?
C66 C64 C65 F28A -82(2) . . . . ?
C66 C64 C65 F29A 31(3) . . . . ?
C66 C64 C65 F27 -159.6(14) . . . . ?
C66 C64 C65 F28 -27.4(18) . . . . ?
C66 C64 C65 F29 90.4(9) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C7 C8 C9 -93.2(4) . . . . ?
F1 C10 C11 F2 -0.6(6) . . . . ?
F1 C10 C11 C12 178.4(4) . . . . ?
P1 C15 C16 C17 -169.8(3) . . . . ?
P1 C15 C20 C19 172.4(2) . . . . ?
P1 C21 C22 C23 169.4(3) . . . . ?
P1 C21 C26 C25 -172.5(3) . . . . ?
P1 C27 C28 C29 176.7(3) . . . . ?
P1 C27 C32 C31 -176.1(3) . . . . ?
Pd1 C1 C2 C3 -116.2(3) . . . . ?
Pd1 C1 C6 C5 96.9(4) . . . . ?
Pd1 C1 C7 C8 -110.4(3) . . . . ?
Pd1 P1 C15 C16 46.1(3) . . . . ?
Pd1 P1 C15 C20 176.4(2) . . . . ?
Pd1 P1 C21 C22 -70.4(2) . . . . ?
Pd1 P1 C21 C26 160.3(2) . . . . ?
Pd1 P1 C27 C28 62.0(3) . . . . ?
Pd1 P1 C27 C32 -62.2(2) . . . . ?
Pd1 C2 C3 C4 -76.8(5) . . . . ?
Pd1 C7 C8 C9 178.6(2) . . . . ?
C2 C1 C6 C5 3.7(5) . . . . ?
C2 C1 C7 Pd1 62.1(3) . . . . ?
C2 C1 C7 C8 -48.3(4) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
F2 C11 C12 F3 -0.2(8) . . . . ?
F2 C11 C12 C13 179.2(4) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
F3 C12 C13 F4 0.1(8) . . . . ?
F3 C12 C13 C14 -179.6(4) . . . . ?
C4 C5 C6 C1 -2.1(7) . . . . ?
F4 C13 C14 F5 -0.8(7) . . . . ?
F4 C13 C14 C9 179.8(4) . . . . ?
C6 C1 C2 Pd1 113.2(3) . . . . ?
C6 C1 C2 C3 -2.9(5) . . . . ?
C6 C1 C7 Pd1 -104.1(3) . . . . ?
C6 C1 C7 C8 145.5(3) . . . . ?
C7 C1 C2 Pd1 -53.3(2) . . . . ?
C7 C1 C2 C3 -169.4(3) . . . . ?
C7 C1 C6 C5 169.9(3) . . . . ?
C7 C8 C9 C10 73.9(4) . . . . ?
C7 C8 C9 C14 -106.2(4) . . . . ?
C8 C9 C10 F1 1.9(5) . . . . ?
C8 C9 C10 C11 -177.8(3) . . . . ?
C8 C9 C14 F5 -0.4(6) . . . . ?
C8 C9 C14 C13 179.0(4) . . . . ?
C9 C10 C11 F2 179.1(4) . . . . ?
C9 C10 C11 C12 -1.8(7) . . . . ?
C10 C9 C14 F5 179.5(4) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C10 C11 C12 F3 -179.3(4) . . . . ?
C10 C11 C12 C13 0.1(8) . . . . ?
C11 C12 C13 F4 -179.3(5) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 F5 178.9(5) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
C14 C9 C10 F1 -178.0(3) . . . . ?
C14 C9 C10 C11 2.3(6) . . . . ?
C15 P1 C21 C22 52.4(3) . . . . ?
C15 P1 C21 C26 -76.9(3) . . . . ?
C15 P1 C27 C28 -54.7(3) . . . . ?
C15 P1 C27 C32 -178.8(2) . . . . ?
C15 C16 C17 C18 -57.2(4) . . . . ?
C16 C15 C20 C19 -55.7(4) . . . . ?
C16 C17 C18 C19 56.4(4) . . . . ?
C17 C18 C19 C20 -55.3(5) . . . . ?
C18 C19 C20 C15 54.6(5) . . . . ?
C20 C15 C16 C17 57.3(4) . . . . ?
C21 P1 C15 C16 -81.1(3) . . . . ?
C21 P1 C15 C20 49.2(3) . . . . ?
C21 P1 C27 C28 -171.7(2) . . . . ?
C21 P1 C27 C32 64.2(3) . . . . ?
C21 C22 C23 C24 56.6(5) . . . . ?
C22 C21 C26 C25 56.8(4) . . . . ?
C22 C23 C24 C25 -55.7(5) . . . . ?
C23 C24 C25 C26 55.9(5) . . . . ?
C24 C25 C26 C21 -56.7(5) . . . . ?
C26 C21 C22 C23 -57.3(4) . . . . ?
C27 P1 C15 C16 166.2(2) . . . . ?
C27 P1 C15 C20 -63.5(3) . . . . ?
C27 P1 C21 C22 164.9(2) . . . . ?
C27 P1 C21 C26 35.6(3) . . . . ?
C27 C28 C29 C30 57.6(4) . . . . ?
C28 C27 C32 C31 57.4(4) . . . . ?
C28 C29 C30 C31 -55.3(4) . . . . ?
C29 C30 C31 C32 54.9(4) . . . . ?
C30 C31 C32 C27 -56.1(4) . . . . ?
C32 C27 C28 C29 -58.3(4) . . . . ?

_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
;
# start Validation Reply Form
_vrf_PLAT260_4-BArF4             
;
PROBLEM: Large Average Ueq of Residue Including Cl1 0.336 Check 
RESPONSE: Disordered CH2Cl2 solvent molecule. 
Another C alert is caused by a CF3 group in the anion.
;
_vrf_PLAT910_4-BArF4             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 36 Note 
RESPONSE: Negligible number of reflections placed
under the shadow of the detector. 
Those have been excluded by the CrysAlis
program due to alteration in their intensities. 
We prefer to accept the processing made by the program
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4-BF4
_database_code_depnum_ccdc_archive 'CCDC 2105983'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2021-08-27 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_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         'C34 H44 F5 N P Pd, B F4'
_chemical_formula_sum            'C34 H44 B F9 N P Pd'
_chemical_formula_weight         785.88
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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                   10.3004(6)
_cell_length_b                   13.2588(7)
_cell_length_c                   16.2684(14)
_cell_angle_alpha                109.041(6)
_cell_angle_beta                 91.911(6)
_cell_angle_gamma                107.037(5)
_cell_volume                     1987.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.4530
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.367
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 18 -12 0.0904
7 -18 12 0.0904
-5 -1 -18 0.1501
5 1 18 0.1501
12 2 -11 0.0557
-12 -2 11 0.0557

_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13942
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.534
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  63.00   1.00   26.45    --  -10.48  57.00 -90.00   98
  2  ω    -75.00  15.00   1.00   26.45    --  -10.48 -57.00 120.00   90
  3  ω     34.00 100.00   1.00   26.45    --   12.36-178.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5689
_reflns_number_total             9092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         0.458
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F13A-F12A
 2 with sigma of 0.02
3. Others
 Fixed Sof: F11A(0.5) F11B(0.5) F12A(0.5) F12B(0.5) F13A(0.5) F13B(0.5)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17), C23(H23), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.6954(5) 0.2720(3) 0.3924(3) 0.0596(11) Uani 1 1 d . . . . .
F1 F 0.5752(3) -0.0534(2) 0.1498(2) 0.0958(9) Uani 1 1 d . . . . .
N1 N 0.6996(4) 0.5439(3) 0.3621(3) 0.0708(11) Uani 1 1 d . . . . .
P1 P 0.69791(9) 0.35827(7) 0.16737(7) 0.0386(2) Uani 1 1 d . . . . .
Pd1 Pd 0.67251(3) 0.37002(2) 0.30897(2) 0.04887(12) Uani 1 1 d . . . . .
C2 C 0.6143(6) 0.3320(4) 0.4401(4) 0.0688(13) Uani 1 1 d . . . . .
H2 H 0.527(4) 0.316(3) 0.417(3) 0.044(11) Uiso 1 1 d . . . . .
F2 F 0.5414(4) -0.2510(2) 0.1714(3) 0.1379(15) Uani 1 1 d . . . . .
C3 C 0.6689(7) 0.4135(4) 0.5237(4) 0.0893(16) Uani 1 1 d . . . . .
H3 H 0.6150 0.4533 0.5554 0.107 Uiso 1 1 calc R . . . .
F3 F 0.4413(4) -0.2864(2) 0.3144(3) 0.1381(15) Uani 1 1 d . . . . .
C4 C 0.7992(8) 0.4345(5) 0.5585(4) 0.108(2) Uani 1 1 d . . . . .
H4 H 0.8338 0.4881 0.6143 0.130 Uiso 1 1 calc R . . . .
F4 F 0.3686(4) -0.1224(3) 0.4337(3) 0.1442(15) Uani 1 1 d . . . . .
C5 C 0.8804(7) 0.3781(5) 0.5127(5) 0.107(2) Uani 1 1 d . . . . .
H5 H 0.9700 0.3939 0.5376 0.129 Uiso 1 1 calc R . . . .
F5 F 0.3981(4) 0.0733(3) 0.4113(2) 0.1151(12) Uani 1 1 d . . . . .
C6 C 0.8318(5) 0.2984(4) 0.4305(4) 0.0822(15) Uani 1 1 d . . . . .
H6 H 0.8889 0.2615 0.3997 0.099 Uiso 1 1 calc R . . . .
C7 C 0.6481(4) 0.2066(3) 0.2991(3) 0.0557(11) Uani 1 1 d . . . . .
H7 H 0.7172 0.1775 0.2687 0.067 Uiso 1 1 calc R . . . .
C8 C 0.5040(4) 0.1268(3) 0.2656(3) 0.0632(12) Uani 1 1 d . . . . .
H8A H 0.4831 0.1123 0.2034 0.076 Uiso 1 1 calc R . . . .
H8B H 0.4399 0.1614 0.2960 0.076 Uiso 1 1 calc R . . . .
C9 C 0.4866(4) 0.0165(3) 0.2798(3) 0.0589(11) Uani 1 1 d . . . . .
C10 C 0.4364(5) -0.0049(4) 0.3504(4) 0.0796(14) Uani 1 1 d . . . . .
C11 C 0.4202(6) -0.1076(5) 0.3622(4) 0.0911(17) Uani 1 1 d . . . . .
C12 C 0.4571(6) -0.1884(4) 0.3024(5) 0.0924(19) Uani 1 1 d . . . . .
C13 C 0.5076(5) -0.1695(4) 0.2324(5) 0.0881(17) Uani 1 1 d . . . . .
C14 C 0.5236(5) -0.0688(4) 0.2213(4) 0.0707(13) Uani 1 1 d . . . . .
C15 C 0.7150(5) 0.6340(4) 0.3984(3) 0.0737(14) Uani 1 1 d . . . . .
C16 C 0.7378(9) 0.7541(4) 0.4458(5) 0.146(3) Uani 1 1 d . . . . .
H16A H 0.7275 0.7900 0.4046 0.218 Uiso 1 1 calc GR . . . .
H16B H 0.8287 0.7886 0.4780 0.218 Uiso 1 1 calc GR . . . .
H16C H 0.6720 0.7621 0.4858 0.218 Uiso 1 1 calc GR . . . .
C17 C 0.8355(4) 0.4877(3) 0.1739(3) 0.0478(9) Uani 1 1 d . . . . .
H17 H 0.7988 0.5479 0.2050 0.057 Uiso 1 1 calc R . . . .
C18 C 0.9660(4) 0.5128(3) 0.2349(3) 0.0615(12) Uani 1 1 d . . . . .
H18A H 0.9417 0.5036 0.2897 0.074 Uiso 1 1 calc R . . . .
H18B H 1.0130 0.4594 0.2079 0.074 Uiso 1 1 calc R . . . .
C19 C 1.0611(5) 0.6312(4) 0.2536(4) 0.0920(17) Uani 1 1 d . . . . .
H19A H 1.0203 0.6843 0.2901 0.110 Uiso 1 1 calc R . . . .
H19B H 1.1469 0.6410 0.2865 0.110 Uiso 1 1 calc R . . . .
C20 C 1.0900(5) 0.6576(4) 0.1729(4) 0.0806(15) Uani 1 1 d . . . . .
H20A H 1.1462 0.6146 0.1419 0.097 Uiso 1 1 calc R . . . .
H20B H 1.1419 0.7369 0.1894 0.097 Uiso 1 1 calc R . . . .
C21 C 0.9614(4) 0.6315(4) 0.1123(3) 0.0680(13) Uani 1 1 d . . . . .
H21A H 0.9861 0.6423 0.0580 0.082 Uiso 1 1 calc R . . . .
H21B H 0.9124 0.6832 0.1394 0.082 Uiso 1 1 calc R . . . .
C22 C 0.8672(4) 0.5098(4) 0.0914(3) 0.0651(12) Uani 1 1 d . . . . .
H22A H 0.7826 0.4974 0.0560 0.078 Uiso 1 1 calc R . . . .
H22B H 0.9117 0.4578 0.0579 0.078 Uiso 1 1 calc R . . . .
C23 C 0.7354(3) 0.2322(3) 0.0963(3) 0.0442(9) Uani 1 1 d . . . . .
H23 H 0.6660 0.1677 0.1029 0.053 Uiso 1 1 calc R . . . .
C24 C 0.8735(4) 0.2263(3) 0.1282(3) 0.0568(11) Uani 1 1 d . . . . .
H24A H 0.8805 0.2387 0.1905 0.068 Uiso 1 1 calc R . . . .
H24B H 0.9473 0.2851 0.1193 0.068 Uiso 1 1 calc R . . . .
C25 C 0.8881(5) 0.1109(4) 0.0780(4) 0.0759(15) Uani 1 1 d . . . . .
H25A H 0.9770 0.1093 0.0980 0.091 Uiso 1 1 calc R . . . .
H25B H 0.8181 0.0526 0.0902 0.091 Uiso 1 1 calc R . . . .
C26 C 0.8744(5) 0.0875(4) -0.0185(4) 0.0797(16) Uani 1 1 d . . . . .
H26A H 0.8781 0.0123 -0.0487 0.096 Uiso 1 1 calc R . . . .
H26B H 0.9509 0.1407 -0.0313 0.096 Uiso 1 1 calc R . . . .
C27 C 0.7412(5) 0.0966(3) -0.0528(3) 0.0709(13) Uani 1 1 d . . . . .
H27A H 0.6649 0.0363 -0.0479 0.085 Uiso 1 1 calc R . . . .
H27B H 0.7400 0.0875 -0.1144 0.085 Uiso 1 1 calc R . . . .
C28 C 0.7232(4) 0.2102(3) -0.0019(3) 0.0536(10) Uani 1 1 d . . . . .
H28A H 0.7926 0.2700 -0.0130 0.064 Uiso 1 1 calc R . . . .
H28B H 0.6339 0.2106 -0.0224 0.064 Uiso 1 1 calc R . . . .
C29 C 0.5449(3) 0.3601(3) 0.1063(3) 0.0443(9) Uani 1 1 d . . . . .
H29 H 0.5671 0.3627 0.0488 0.053 Uiso 1 1 calc R . . . .
C30 C 0.5026(4) 0.4641(3) 0.1537(3) 0.0643(13) Uani 1 1 d . . . . .
H30A H 0.4813 0.4639 0.2113 0.077 Uiso 1 1 calc R . . . .
H30B H 0.5780 0.5321 0.1615 0.077 Uiso 1 1 calc R . . . .
C31 C 0.3767(4) 0.4630(4) 0.0999(4) 0.0740(15) Uani 1 1 d . . . . .
H31A H 0.3500 0.5282 0.1308 0.089 Uiso 1 1 calc R . . . .
H31B H 0.4002 0.4680 0.0437 0.089 Uiso 1 1 calc R . . . .
C32 C 0.2581(4) 0.3573(4) 0.0845(3) 0.0722(14) Uani 1 1 d . . . . .
H32A H 0.1812 0.3574 0.0485 0.087 Uiso 1 1 calc R . . . .
H32B H 0.2294 0.3553 0.1403 0.087 Uiso 1 1 calc R . . . .
C33 C 0.2987(4) 0.2532(4) 0.0390(3) 0.0720(13) Uani 1 1 d . . . . .
H33A H 0.2226 0.1861 0.0323 0.086 Uiso 1 1 calc R . . . .
H33B H 0.3189 0.2516 -0.0192 0.086 Uiso 1 1 calc R . . . .
C34 C 0.4237(4) 0.2531(3) 0.0914(3) 0.0575(11) Uani 1 1 d . . . . .
H34A H 0.4495 0.1875 0.0599 0.069 Uiso 1 1 calc R . . . .
H34B H 0.4011 0.2482 0.1476 0.069 Uiso 1 1 calc R . . . .
B1 B 0.2045(9) 0.2670(8) 0.3082(6) 0.097(2) Uani 1 1 d . . . . .
F10 F 0.1998(4) 0.1731(4) 0.2397(4) 0.1630(18) Uani 1 1 d . . . . .
F11A F 0.120(2) 0.2523(11) 0.3680(13) 0.171(5) Uani 0.5 1 d . . P A 1
F11B F 0.227(2) 0.2412(16) 0.3741(10) 0.243(9) Uani 0.5 1 d . . P A 2
F12A F 0.172(2) 0.3374(18) 0.2754(10) 0.185(7) Uani 0.5 1 d D . P A 1
F12B F 0.0970(16) 0.293(2) 0.2991(13) 0.222(13) Uani 0.5 1 d . . P A 2
F13A F 0.3237(16) 0.320(2) 0.3514(16) 0.192(11) Uani 0.5 1 d D . P A 1
F13B F 0.3243(19) 0.3467(18) 0.3110(13) 0.166(9) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Pd1 2.212(4) . ?
C1 C2 1.401(6) . ?
C1 C6 1.412(6) . ?
C1 C7 1.462(6) . ?
F1 C14 1.345(5) . ?
N1 Pd1 2.109(3) . ?
N1 C15 1.105(5) . ?
P1 Pd1 2.2868(10) . ?
P1 C17 1.847(3) . ?
P1 C23 1.851(3) . ?
P1 C29 1.845(3) . ?
Pd1 C2 2.404(5) . ?
Pd1 C7 2.058(3) . ?
C2 H2 0.89(4) . ?
C2 C3 1.402(7) . ?
F2 C13 1.348(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(8) . ?
F3 C12 1.341(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(8) . ?
F4 C11 1.342(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(8) . ?
F5 C10 1.344(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.506(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(5) . ?
C9 C10 1.354(6) . ?
C9 C14 1.379(6) . ?
C10 C11 1.401(6) . ?
C11 C12 1.350(8) . ?
C12 C13 1.333(8) . ?
C13 C14 1.369(6) . ?
C15 C16 1.468(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.528(5) . ?
C17 C22 1.491(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.511(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.482(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.537(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9800 . ?
C23 C24 1.530(5) . ?
C23 C28 1.522(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.536(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.491(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.516(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.532(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C29 C30 1.537(5) . ?
C29 C34 1.532(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.534(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.506(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.524(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.521(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
B1 F10 1.361(9) . ?
B1 F11A 1.352(13) . ?
B1 F11B 1.259(14) . ?
B1 F12A 1.329(15) . ?
B1 F12B 1.269(13) . ?
B1 F13A 1.268(18) . ?
B1 F13B 1.357(19) . ?

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
C2 C1 Pd1 80.0(2) . . ?
C2 C1 C6 117.8(5) . . ?
C2 C1 C7 118.5(4) . . ?
C6 C1 Pd1 113.9(3) . . ?
C6 C1 C7 121.9(5) . . ?
C7 C1 Pd1 64.39(19) . . ?
C15 N1 Pd1 172.6(4) . . ?
C17 P1 Pd1 106.42(14) . . ?
C17 P1 C23 110.31(17) . . ?
C23 P1 Pd1 116.58(12) . . ?
C29 P1 Pd1 113.06(12) . . ?
C29 P1 C17 105.43(15) . . ?
C29 P1 C23 104.55(17) . . ?
C1 Pd1 P1 136.23(13) . . ?
C1 Pd1 C2 35.04(16) . . ?
N1 Pd1 C1 122.17(17) . . ?
N1 Pd1 P1 97.76(10) . . ?
N1 Pd1 C2 95.70(16) . . ?
P1 Pd1 C2 165.36(14) . . ?
C7 Pd1 C1 39.83(16) . . ?
C7 Pd1 N1 161.56(16) . . ?
C7 Pd1 P1 100.51(13) . . ?
C7 Pd1 C2 66.42(18) . . ?
C1 C2 Pd1 65.0(2) . . ?
C1 C2 H2 119(3) . . ?
C1 C2 C3 119.8(5) . . ?
Pd1 C2 H2 85(2) . . ?
C3 C2 Pd1 121.3(3) . . ?
C3 C2 H2 121(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C7 Pd1 75.8(2) . . ?
C1 C7 H7 113.0 . . ?
C1 C7 C8 122.3(4) . . ?
Pd1 C7 H7 113.0 . . ?
C8 C7 Pd1 114.4(2) . . ?
C8 C7 H7 113.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.1(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C10 C9 C8 122.9(4) . . ?
C10 C9 C14 115.5(4) . . ?
C14 C9 C8 121.5(4) . . ?
F5 C10 C9 120.0(4) . . ?
F5 C10 C11 117.8(5) . . ?
C9 C10 C11 122.2(5) . . ?
F4 C11 C10 118.5(6) . . ?
F4 C11 C12 121.9(5) . . ?
C12 C11 C10 119.6(5) . . ?
F3 C12 C11 119.1(6) . . ?
C13 C12 F3 121.4(6) . . ?
C13 C12 C11 119.5(4) . . ?
F2 C13 C14 119.7(6) . . ?
C12 C13 F2 119.7(5) . . ?
C12 C13 C14 120.6(5) . . ?
F1 C14 C9 119.0(4) . . ?
F1 C14 C13 118.5(5) . . ?
C13 C14 C9 122.5(5) . . ?
N1 C15 C16 179.0(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 103.2 . . ?
C18 C17 P1 114.0(2) . . ?
C18 C17 H17 103.2 . . ?
C22 C17 P1 119.1(3) . . ?
C22 C17 H17 103.2 . . ?
C22 C17 C18 111.7(3) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.2(5) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 112.7(4) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.5(3) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C17 C22 C21 110.7(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
P1 C23 H23 105.5 . . ?
C24 C23 P1 112.6(3) . . ?
C24 C23 H23 105.5 . . ?
C28 C23 P1 117.3(2) . . ?
C28 C23 H23 105.5 . . ?
C28 C23 C24 109.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.6(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.1(3) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 111.9(4) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(4) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C23 C28 C27 111.1(3) . . ?
C23 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
P1 C29 H29 108.1 . . ?
C30 C29 P1 112.0(3) . . ?
C30 C29 H29 108.1 . . ?
C34 C29 P1 111.0(2) . . ?
C34 C29 H29 108.1 . . ?
C34 C29 C30 109.4(3) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 C29 110.1(4) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.3(3) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 C33 110.6(3) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.1(4) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C29 C34 H34A 109.4 . . ?
C29 C34 H34B 109.4 . . ?
C33 C34 C29 111.0(3) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
F11A B1 F10 116.7(9) . . ?
F11B B1 F10 102.8(11) . . ?
F11B B1 F12B 118.2(14) . . ?
F11B B1 F13B 103.1(12) . . ?
F12A B1 F10 107.8(11) . . ?
F12A B1 F11A 106.9(10) . . ?
F12B B1 F10 109.8(11) . . ?
F12B B1 F13B 115.4(16) . . ?
F13A B1 F10 112.7(10) . . ?
F13A B1 F11A 106.0(14) . . ?
F13A B1 F12A 106.2(14) . . ?
F13B B1 F10 106.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C7 C8 C9 -78.8(5) . . . . ?
P1 C17 C18 C19 -167.1(4) . . . . ?
P1 C17 C22 C21 167.9(3) . . . . ?
P1 C23 C24 C25 169.6(3) . . . . ?
P1 C23 C28 C27 -173.5(3) . . . . ?
P1 C29 C30 C31 179.1(3) . . . . ?
P1 C29 C34 C33 -178.5(3) . . . . ?
Pd1 C1 C2 C3 -113.2(4) . . . . ?
Pd1 C1 C6 C5 92.9(5) . . . . ?
Pd1 C1 C7 C8 -110.1(3) . . . . ?
Pd1 P1 C17 C18 50.3(3) . . . . ?
Pd1 P1 C17 C22 -174.4(3) . . . . ?
Pd1 P1 C23 C24 -64.0(3) . . . . ?
Pd1 P1 C23 C28 167.5(2) . . . . ?
Pd1 P1 C29 C30 55.3(3) . . . . ?
Pd1 P1 C29 C34 -67.4(3) . . . . ?
Pd1 C2 C3 C4 -77.2(6) . . . . ?
Pd1 C7 C8 C9 -166.9(3) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C2 C1 C7 Pd1 61.3(3) . . . . ?
C2 C1 C7 C8 -48.8(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
F2 C13 C14 F1 -1.0(8) . . . . ?
F2 C13 C14 C9 177.8(5) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
F3 C12 C13 F2 1.2(9) . . . . ?
F3 C12 C13 C14 -179.7(5) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
F4 C11 C12 F3 0.2(9) . . . . ?
F4 C11 C12 C13 179.9(6) . . . . ?
F5 C10 C11 F4 -0.5(8) . . . . ?
F5 C10 C11 C12 179.8(5) . . . . ?
C6 C1 C2 Pd1 111.9(4) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C6 C1 C7 Pd1 -103.4(4) . . . . ?
C6 C1 C7 C8 146.5(4) . . . . ?
C7 C1 C2 Pd1 -53.5(3) . . . . ?
C7 C1 C2 C3 -166.6(4) . . . . ?
C7 C1 C6 C5 166.6(4) . . . . ?
C7 C8 C9 C10 95.5(5) . . . . ?
C7 C8 C9 C14 -83.5(5) . . . . ?
C8 C9 C10 F5 0.7(8) . . . . ?
C8 C9 C10 C11 179.6(5) . . . . ?
C8 C9 C14 F1 -0.5(7) . . . . ?
C8 C9 C14 C13 -179.3(5) . . . . ?
C9 C10 C11 F4 -179.5(5) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C9 C14 F1 -179.6(4) . . . . ?
C10 C9 C14 C13 1.6(7) . . . . ?
C10 C11 C12 F3 179.9(5) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 F2 -178.4(5) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C12 C13 C14 F1 179.9(5) . . . . ?
C12 C13 C14 C9 -1.3(8) . . . . ?
C14 C9 C10 F5 179.7(5) . . . . ?
C14 C9 C10 C11 -1.4(8) . . . . ?
C17 P1 C23 C24 57.5(3) . . . . ?
C17 P1 C23 C28 -71.0(3) . . . . ?
C17 P1 C29 C30 -60.6(3) . . . . ?
C17 P1 C29 C34 176.8(3) . . . . ?
C17 C18 C19 C20 -51.9(6) . . . . ?
C18 C17 C22 C21 -55.8(4) . . . . ?
C18 C19 C20 C21 51.8(6) . . . . ?
C19 C20 C21 C22 -52.8(6) . . . . ?
C20 C21 C22 C17 54.9(5) . . . . ?
C22 C17 C18 C19 54.3(5) . . . . ?
C23 P1 C17 C18 -77.1(3) . . . . ?
C23 P1 C17 C22 58.3(3) . . . . ?
C23 P1 C29 C30 -176.9(3) . . . . ?
C23 P1 C29 C34 60.4(3) . . . . ?
C23 C24 C25 C26 57.7(5) . . . . ?
C24 C23 C28 C27 56.5(4) . . . . ?
C24 C25 C26 C27 -55.3(5) . . . . ?
C25 C26 C27 C28 53.9(5) . . . . ?
C26 C27 C28 C23 -54.6(5) . . . . ?
C28 C23 C24 C25 -58.0(4) . . . . ?
C29 P1 C17 C18 170.6(3) . . . . ?
C29 P1 C17 C22 -54.1(3) . . . . ?
C29 P1 C23 C24 170.4(3) . . . . ?
C29 P1 C23 C28 41.9(3) . . . . ?
C29 C30 C31 C32 58.1(5) . . . . ?
C30 C29 C34 C33 57.4(5) . . . . ?
C30 C31 C32 C33 -56.9(6) . . . . ?
C31 C32 C33 C34 56.3(5) . . . . ?
C32 C33 C34 C29 -57.0(5) . . . . ?
C34 C29 C30 C31 -57.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 319.0 74.5 ?

_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
;
# start Validation Reply Form
_vrf_PLAT910_4-BF4               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note 
RESPONSE: Negligible number of reflections placed
under the shadow of the detector. 
Those have been excluded by the CrysAlis
program due to alteration in their intensities. 
We prefer to accept the processing made by the program
;
# end Validation Reply Form

