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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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. 
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data_d1790_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1816460'
_audit_update_record             
;
2018-01-11 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H43 B Cl0.86 F2 I0.14 N2 O P2 Pd'
_chemical_formula_sum            'C56 H43 B Cl0.86 F2 I0.14 N2 O P2 Pd'
_chemical_formula_weight         1025.32

_vrf_PLAT605_d1790_a_sq          
;
PROBLEM: Largest Solvent Accessible VOID in the Structure         78 A**3 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (hexane/CH2Cl2). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2003) indicated there was a 
large solvent cavity of 78A**3. In the final cycles of refinement, 
this contribution of 24 electrons to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2003). Similar treatments of disordered 
solvent molecules were carried out by St\"ahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). <i>Acta Cryst.</i> <b>D65</b>, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
St\"ahler, R., N\"ather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   11.5257(9)
_cell_length_b                   16.4734(13)
_cell_length_c                   14.0859(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.919(2)
_cell_angle_gamma                90
_cell_volume                     2498.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4364
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.79

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46350
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5969
_reflns_number_gt                3666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+11.2526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5969
_refine_ls_number_parameters     381
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.80723(6) 0.7500 0.75233(5) 0.01982(17) Uani 1 2 d S T P B .
I1 I 0.914(5) 0.7500 0.949(3) 0.030(2) Uani 0.140(3) 2 d S T P . .
Cl1 Cl 0.901(3) 0.7500 0.9331(15) 0.030(2) Uani 0.860(3) 2 d S T P . .
P1 P 0.80602(14) 0.60864(7) 0.74929(11) 0.0209(3) Uani 1 1 d . . . . .
F1 F 0.3707(3) 0.6809(2) 0.3685(2) 0.0350(8) Uani 1 1 d . . . . .
O1 O 0.3934(6) 0.7500 -0.0854(5) 0.0477(17) Uani 1 2 d S T P . .
N1 N 0.5681(6) 0.7500 0.4464(5) 0.0212(14) Uani 1 2 d S T P B .
N2 N 0.4569(6) 0.7500 0.2578(5) 0.0278(16) Uani 1 2 d S T P B .
C1 C 0.5918(7) 0.7500 0.5457(6) 0.0214(17) Uani 1 2 d S T P B .
C2 C 0.7233(7) 0.7500 0.6014(6) 0.0222(18) Uani 1 2 d S T P . .
C3 C 0.7789(7) 0.7500 0.5293(6) 0.0213(17) Uani 1 2 d S T P B .
C4 C 0.6820(7) 0.7500 0.4316(6) 0.0181(16) Uani 1 2 d S T P . .
C5 C 0.6846(7) 0.7500 0.3335(6) 0.0197(17) Uani 1 2 d S T P A .
C6 C 0.5724(7) 0.7500 0.2456(6) 0.0246(18) Uani 1 2 d S T P . .
C7 C 0.5540(8) 0.7500 0.1421(6) 0.0286(19) Uani 1 2 d S T P B .
C8 C 0.4230(8) 0.7500 0.0898(6) 0.0277(19) Uani 1 2 d S T P . .
C9 C 0.3666(8) 0.7500 0.1638(6) 0.033(2) Uani 1 2 d S T P B .
C10 C 0.4910(8) 0.7500 0.5904(6) 0.036(2) Uani 1 2 d S T P . .
H10A H 0.4213 0.7833 0.5481 0.054 Uiso 0.5 1 calc R U P B .
H10B H 0.5237 0.7724 0.6593 0.054 Uiso 0.5 1 calc R U P . .
H10C H 0.4625 0.6943 0.5929 0.054 Uiso 0.5 1 calc R U P . .
C11 C 0.9161(7) 0.7500 0.5556(6) 0.039(2) Uani 1 2 d S T P . .
H11A H 0.9431 0.8039 0.5425 0.058 Uiso 0.5 1 calc R U P B .
H11B H 0.9384 0.7096 0.5141 0.058 Uiso 0.5 1 calc R U P . .
H11C H 0.9569 0.7365 0.6277 0.058 Uiso 0.5 1 calc R U P . .
C12 C 0.6497(8) 0.7500 0.0926(6) 0.035(2) Uani 1 2 d S T P . .
H12A H 0.6820 0.8051 0.0935 0.052 Uiso 0.5 1 calc R U P B .
H12B H 0.6117 0.7314 0.0222 0.052 Uiso 0.5 1 calc R U P . .
H12C H 0.7179 0.7135 0.1299 0.052 Uiso 0.5 1 calc R U P . .
C13 C 0.3530(9) 0.7500 -0.0170(7) 0.041(2) Uani 1 2 d S T P B .
H13A H 0.2652 0.7500 -0.0364 0.049 Uiso 1 2 calc R U P . .
C14 C 0.2329(7) 0.7500 0.1501(7) 0.041(2) Uani 1 2 d S T P . .
H14A H 0.1845 0.7281 0.0829 0.061 Uiso 0.5 1 calc R U P B .
H14B H 0.2060 0.8057 0.1556 0.061 Uiso 0.5 1 calc R U P . .
H14C H 0.2200 0.7162 0.2027 0.061 Uiso 0.5 1 calc R U P . .
C15 C 0.8087(5) 0.7534(13) 0.3211(5) 0.0240(19) Uani 0.5 1 d G U P A -1
C16 C 0.8532(10) 0.8296(10) 0.3089(11) 0.035(3) Uani 0.5 1 d G U P A -1
C17 C 0.9724(11) 0.8377(6) 0.3070(12) 0.048(4) Uani 0.5 1 d G U P A -1
C18 C 1.0470(5) 0.7696(6) 0.3172(6) 0.043(4) Uani 0.5 1 d G U P A -1
C16A C 1.0025(10) 0.6934(5) 0.3294(11) 0.043(4) Uani 0.5 1 d G U P A -1
C17A C 0.8833(11) 0.6853(9) 0.3313(12) 0.041(4) Uani 0.5 1 d G U P A -1
C19 C 0.9581(5) 0.5650(4) 0.8230(5) 0.022(3) Uani 0.719(19) 1 d G . P B 1
C20 C 1.0639(6) 0.6050(3) 0.8223(9) 0.038(3) Uani 0.719(19) 1 d G . P B 1
H20A H 1.0566 0.6558 0.7886 0.045 Uiso 0.719(19) 1 calc R U P B 1
C21 C 1.1804(5) 0.5709(4) 0.8708(9) 0.040(3) Uani 0.719(19) 1 d G . P B 1
H21A H 1.2527 0.5982 0.8703 0.048 Uiso 0.719(19) 1 calc R U P B 1
C22 C 1.1911(7) 0.4966(5) 0.9201(6) 0.040(3) Uani 0.719(19) 1 d G . P B 1
H22A H 1.2707 0.4733 0.9533 0.048 Uiso 0.719(19) 1 calc R U P B 1
C23 C 1.0853(9) 0.4565(6) 0.9209(7) 0.040(3) Uani 0.719(19) 1 d G . P B 1
H23A H 1.0926 0.4058 0.9546 0.048 Uiso 0.719(19) 1 calc R U P B 1
C24 C 0.9688(7) 0.4907(6) 0.8723(7) 0.029(3) Uani 0.719(19) 1 d G . P B 1
H24A H 0.8965 0.4633 0.8728 0.035 Uiso 0.719(19) 1 calc R U P B 1
C19A C 0.9407(13) 0.5558(11) 0.8312(12) 0.022(6) Uani 0.281(19) 1 d G U P B 2
C20A C 1.0491(16) 0.6000(8) 0.8770(17) 0.023(5) Uani 0.281(19) 1 d G U P B 2
H20B H 1.0475 0.6576 0.8727 0.027 Uiso 0.281(19) 1 calc R U P B 2
C21A C 1.1597(14) 0.5600(9) 0.9292(16) 0.028(6) Uani 0.281(19) 1 d G U P B 2
H21B H 1.2338 0.5902 0.9605 0.033 Uiso 0.281(19) 1 calc R U P B 2
C22A C 1.1620(17) 0.4758(10) 0.9355(13) 0.029(6) Uani 0.281(19) 1 d G U P B 2
H22B H 1.2376 0.4484 0.9712 0.035 Uiso 0.281(19) 1 calc R U P B 2
C23A C 1.054(2) 0.4316(8) 0.8897(18) 0.034(7) Uani 0.281(19) 1 d G U P B 2
H23B H 1.0551 0.3740 0.8940 0.040 Uiso 0.281(19) 1 calc R U P B 2
C24A C 0.9429(16) 0.4716(11) 0.8375(17) 0.024(6) Uani 0.281(19) 1 d G U P B 2
H24B H 0.8689 0.4414 0.8062 0.029 Uiso 0.281(19) 1 calc R U P B 2
C25 C 0.6871(5) 0.5673(3) 0.7919(4) 0.0258(13) Uani 1 1 d . . . . .
C26 C 0.6479(6) 0.4868(4) 0.7744(4) 0.0345(15) Uani 1 1 d . . . . .
H26A H 0.6842 0.4515 0.7395 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5564(6) 0.4581(4) 0.8077(5) 0.0451(19) Uani 1 1 d . . . . .
H27A H 0.5318 0.4028 0.7965 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5001(6) 0.5078(4) 0.8567(5) 0.0402(17) Uani 1 1 d . . . . .
H28A H 0.4368 0.4874 0.8787 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5367(5) 0.5873(4) 0.8734(5) 0.0361(15) Uani 1 1 d . . . . .
H29A H 0.4981 0.6223 0.9068 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6302(5) 0.6171(4) 0.8417(4) 0.0294(14) Uani 1 1 d . . . . .
H30A H 0.6552 0.6722 0.8545 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7721(5) 0.5609(3) 0.6252(4) 0.0242(12) Uani 1 1 d . . . . .
C32 C 0.8631(6) 0.5282(4) 0.5946(4) 0.0354(15) Uani 1 1 d . . . . .
H32A H 0.9465 0.5270 0.6410 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8355(7) 0.4964(4) 0.4963(5) 0.0484(18) Uani 1 1 d . . . . .
H33A H 0.8987 0.4730 0.4765 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7137(6) 0.5002(4) 0.4290(5) 0.0413(17) Uani 1 1 d . . . . .
H34A H 0.6932 0.4787 0.3624 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6223(6) 0.5345(4) 0.4571(4) 0.0326(14) Uani 1 1 d . . . . .
H35A H 0.5397 0.5382 0.4097 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6514(5) 0.5637(3) 0.5550(4) 0.0254(13) Uani 1 1 d . . . . .
H36A H 0.5874 0.5861 0.5747 0.030 Uiso 1 1 calc R U . . .
B1 B 0.4393(8) 0.7500 0.3610(7) 0.027(2) Uani 1 2 d S T P . .


_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 C2 1.997(8) . ?
Pd1 P1 2.3290(12) . ?
Pd1 P1 2.3290(12) 4_575 ?
Pd1 Cl1 2.385(19) . ?
Pd1 I1 2.60(3) . ?
P1 C19A 1.794(13) . ?
P1 C25 1.813(6) . ?
P1 C31 1.827(5) . ?
P1 C19 1.835(5) . ?
F1 B1 1.411(6) . ?
O1 C13 1.211(11) . ?
N1 C1 1.325(9) . ?
N1 C4 1.402(9) . ?
N1 B1 1.542(11) . ?
N2 C9 1.361(10) . ?
N2 C6 1.402(10) . ?
N2 B1 1.537(12) . ?
C1 C2 1.436(10) . ?
C1 C10 1.506(11) . ?
C2 C3 1.381(11) . ?
C3 C4 1.429(10) . ?
C3 C11 1.489(11) . ?
C4 C5 1.393(10) . ?
C5 C6 1.436(10) . ?
C5 C15 1.502(9) . ?
C6 C7 1.397(11) . ?
C7 C8 1.425(11) . ?
C7 C12 1.500(11) . ?
C8 C9 1.412(12) . ?
C8 C13 1.430(11) . ?
C9 C14 1.482(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3900 . ?
C15 C17A 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20B 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21B 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22B 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23B 0.9500 . ?
C24A H24B 0.9500 . ?
C25 C30 1.388(8) . ?
C25 C26 1.394(8) . ?
C26 C27 1.382(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.379(8) . ?
C31 C36 1.390(7) . ?
C32 C33 1.406(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.372(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
B1 F1 1.411(6) 4_575 ?

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 Pd1 P1 89.03(4) . . ?
C2 Pd1 P1 89.03(4) . 4_575 ?
P1 Pd1 P1 178.03(8) . 4_575 ?
C2 Pd1 Cl1 178.2(8) . . ?
P1 Pd1 Cl1 90.98(4) . . ?
P1 Pd1 Cl1 90.98(4) 4_575 . ?
C2 Pd1 I1 179.4(13) . . ?
P1 Pd1 I1 90.98(4) . . ?
P1 Pd1 I1 90.98(4) 4_575 . ?
Cl1 Pd1 I1 1(2) . . ?
C19A P1 C25 100.8(7) . . ?
C19A P1 C31 104.3(6) . . ?
C25 P1 C31 103.1(3) . . ?
C25 P1 C19 110.3(3) . . ?
C31 P1 C19 102.0(3) . . ?
C19A P1 Pd1 118.4(6) . . ?
C25 P1 Pd1 111.71(19) . . ?
C31 P1 Pd1 116.46(18) . . ?
C19 P1 Pd1 112.5(2) . . ?
C1 N1 C4 107.8(6) . . ?
C1 N1 B1 127.0(7) . . ?
C4 N1 B1 125.2(6) . . ?
C9 N2 C6 108.1(7) . . ?
C9 N2 B1 127.4(7) . . ?
C6 N2 B1 124.6(6) . . ?
N1 C1 C2 110.9(7) . . ?
N1 C1 C10 122.8(7) . . ?
C2 C1 C10 126.3(7) . . ?
C3 C2 C1 105.9(7) . . ?
C3 C2 Pd1 127.4(5) . . ?
C1 C2 Pd1 126.7(6) . . ?
C2 C3 C4 107.5(7) . . ?
C2 C3 C11 123.1(7) . . ?
C4 C3 C11 129.4(7) . . ?
C5 C4 N1 120.1(6) . . ?
C5 C4 C3 132.0(7) . . ?
N1 C4 C3 107.9(6) . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 C15 118.2(6) . . ?
C6 C5 C15 120.1(7) . . ?
C7 C6 N2 109.4(7) . . ?
C7 C6 C5 130.8(7) . . ?
N2 C6 C5 119.8(7) . . ?
C6 C7 C8 106.1(7) . . ?
C6 C7 C12 128.5(7) . . ?
C8 C7 C12 125.4(7) . . ?
C9 C8 C7 107.5(7) . . ?
C9 C8 C13 122.8(8) . . ?
C7 C8 C13 129.7(8) . . ?
N2 C9 C8 109.0(7) . . ?
N2 C9 C14 121.6(8) . . ?
C8 C9 C14 129.4(8) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C8 127.2(9) . . ?
O1 C13 H13A 116.4 . . ?
C8 C13 H13A 116.4 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17A 120.0 . . ?
C16 C15 C5 117.2(12) . . ?
C17A C15 C5 122.5(12) . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C16A 120.0 . . ?
C17A C16A C18 120.0 . . ?
C16A C17A C15 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P1 118.2(4) . . ?
C24 C19 P1 121.6(4) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A P1 118.2(10) . . ?
C24A C19A P1 121.2(10) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20B 120.0 . . ?
C21A C20A H20B 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21B 120.0 . . ?
C20A C21A H21B 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C24A C23A H23B 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C19A C24A H24B 120.0 . . ?
C30 C25 C26 118.0(6) . . ?
C30 C25 P1 119.7(4) . . ?
C26 C25 P1 122.3(5) . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 121.4(6) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 119.0(6) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C30 120.5(6) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 120.9(6) . . ?
C25 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C32 C31 C36 118.0(5) . . ?
C32 C31 P1 122.7(4) . . ?
C36 C31 P1 119.0(4) . . ?
C31 C32 C33 121.6(6) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C34 C33 C32 118.3(6) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C35 C34 C33 121.0(6) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 C31 121.5(6) . . ?
C35 C36 H36A 119.3 . . ?
C31 C36 H36A 119.3 . . ?
F1 B1 F1 107.5(7) . 4_575 ?
F1 B1 N2 109.7(5) . . ?
F1 B1 N2 109.7(5) 4_575 . ?
F1 B1 N1 110.5(5) . . ?
F1 B1 N1 110.5(5) 4_575 . ?
N2 B1 N1 108.8(7) . . ?

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
C4 N1 C1 C2 0.000(2) . . . . ?
B1 N1 C1 C2 180.000(2) . . . . ?
C4 N1 C1 C10 180.000(2) . . . . ?
B1 N1 C1 C10 0.000(3) . . . . ?
N1 C1 C2 C3 0.000(2) . . . . ?
C10 C1 C2 C3 180.000(2) . . . . ?
N1 C1 C2 Pd1 180.000(1) . . . . ?
C10 C1 C2 Pd1 0.000(3) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
Pd1 C2 C3 C4 180.000(2) . . . . ?
C1 C2 C3 C11 180.000(2) . . . . ?
Pd1 C2 C3 C11 0.000(3) . . . . ?
C1 N1 C4 C5 180.000(2) . . . . ?
B1 N1 C4 C5 0.000(2) . . . . ?
C1 N1 C4 C3 0.000(2) . . . . ?
B1 N1 C4 C3 180.000(2) . . . . ?
C2 C3 C4 C5 180.000(3) . . . . ?
C11 C3 C4 C5 0.000(3) . . . . ?
C2 C3 C4 N1 0.000(2) . . . . ?
C11 C3 C4 N1 180.000(2) . . . . ?
N1 C4 C5 C6 0.000(2) . . . . ?
C3 C4 C5 C6 180.000(2) . . . . ?
N1 C4 C5 C15 177.6(9) . . . . ?
C3 C4 C5 C15 -2.4(9) . . . . ?
C9 N2 C6 C7 0.000(1) . . . . ?
B1 N2 C6 C7 180.000(1) . . . . ?
C9 N2 C6 C5 180.000(1) . . . . ?
B1 N2 C6 C5 0.000(1) . . . . ?
C4 C5 C6 C7 180.000(2) . . . . ?
C15 C5 C6 C7 2.5(9) . . . . ?
C4 C5 C6 N2 0.000(2) . . . . ?
C15 C5 C6 N2 -177.5(9) . . . . ?
N2 C6 C7 C8 0.000(1) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
N2 C6 C7 C12 180.000(1) . . . . ?
C5 C6 C7 C12 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C12 C7 C8 C9 180.000(1) . . . . ?
C6 C7 C8 C13 180.000(1) . . . . ?
C12 C7 C8 C13 0.000(2) . . . . ?
C6 N2 C9 C8 0.000(1) . . . . ?
B1 N2 C9 C8 180.000(1) . . . . ?
C6 N2 C9 C14 180.000(1) . . . . ?
B1 N2 C9 C14 0.000(1) . . . . ?
C7 C8 C9 N2 0.000(1) . . . . ?
C13 C8 C9 N2 180.000(1) . . . . ?
C7 C8 C9 C14 180.000(1) . . . . ?
C13 C8 C9 C14 0.000(1) . . . . ?
C9 C8 C13 O1 180.000(1) . . . . ?
C7 C8 C13 O1 0.000(1) . . . . ?
C4 C5 C15 C16 -93.3(9) . . . . ?
C6 C5 C15 C16 84.3(8) . . . . ?
C4 C5 C15 C17A 80.3(10) . . . . ?
C6 C5 C15 C17A -102.1(7) . . . . ?
C17A C15 C16 C17 0.0 . . . . ?
C5 C15 C16 C17 173.8(6) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C16A 0.0 . . . . ?
C17 C18 C16A C17A 0.0 . . . . ?
C18 C16A C17A C15 0.0 . . . . ?
C16 C15 C17A C16A 0.0 . . . . ?
C5 C15 C17A C16A -173.4(7) . . . . ?
C25 P1 C19 C20 -161.9(5) . . . . ?
C31 P1 C19 C20 89.2(5) . . . . ?
Pd1 P1 C19 C20 -36.4(5) . . . . ?
C25 P1 C19 C24 23.0(6) . . . . ?
C31 P1 C19 C24 -85.9(6) . . . . ?
Pd1 P1 C19 C24 148.5(5) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
P1 C19 C20 C21 -175.2(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
P1 C19 C24 C23 175.0(5) . . . . ?
C25 P1 C19A C20A -135.2(11) . . . . ?
C31 P1 C19A C20A 118.2(11) . . . . ?
Pd1 P1 C19A C20A -13.1(13) . . . . ?
C25 P1 C19A C24A 54.0(12) . . . . ?
C31 P1 C19A C24A -52.6(13) . . . . ?
Pd1 P1 C19A C24A 176.0(10) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
P1 C19A C20A C21A -170.9(13) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
P1 C19A C24A C23A 170.6(14) . . . . ?
C19A P1 C25 C30 112.4(7) . . . . ?
C31 P1 C25 C30 -140.0(4) . . . . ?
C19 P1 C25 C30 111.8(5) . . . . ?
Pd1 P1 C25 C30 -14.2(5) . . . . ?
C19A P1 C25 C26 -69.1(7) . . . . ?
C31 P1 C25 C26 38.5(5) . . . . ?
C19 P1 C25 C26 -69.7(5) . . . . ?
Pd1 P1 C25 C26 164.3(4) . . . . ?
C30 C25 C26 C27 -1.0(8) . . . . ?
P1 C25 C26 C27 -179.6(4) . . . . ?
C25 C26 C27 C28 1.3(9) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C28 C29 C30 -0.4(9) . . . . ?
C26 C25 C30 C29 0.0(8) . . . . ?
P1 C25 C30 C29 178.6(4) . . . . ?
C28 C29 C30 C25 0.7(9) . . . . ?
C19A P1 C31 C32 -30.5(8) . . . . ?
C25 P1 C31 C32 -135.4(5) . . . . ?
C19 P1 C31 C32 -21.0(6) . . . . ?
Pd1 P1 C31 C32 101.9(5) . . . . ?
C19A P1 C31 C36 155.2(7) . . . . ?
C25 P1 C31 C36 50.3(5) . . . . ?
C19 P1 C31 C36 164.7(5) . . . . ?
Pd1 P1 C31 C36 -72.3(5) . . . . ?
C36 C31 C32 C33 -1.6(9) . . . . ?
P1 C31 C32 C33 -175.9(5) . . . . ?
C31 C32 C33 C34 1.3(10) . . . . ?
C32 C33 C34 C35 0.4(10) . . . . ?
C33 C34 C35 C36 -1.9(10) . . . . ?
C34 C35 C36 C31 1.6(9) . . . . ?
C32 C31 C36 C35 0.1(8) . . . . ?
P1 C31 C36 C35 174.6(4) . . . . ?
C9 N2 B1 F1 59.0(5) . . . . ?
C6 N2 B1 F1 -121.0(5) . . . . ?
C9 N2 B1 F1 -59.0(5) . . . 4_575 ?
C6 N2 B1 F1 121.0(5) . . . 4_575 ?
C9 N2 B1 N1 180.000(1) . . . . ?
C6 N2 B1 N1 0.000(1) . . . . ?
C1 N1 B1 F1 -59.4(5) . . . . ?
C4 N1 B1 F1 120.6(5) . . . . ?
C1 N1 B1 F1 59.4(5) . . . 4_575 ?
C4 N1 B1 F1 -120.6(5) . . . 4_575 ?
C1 N1 B1 N2 180.000(2) . . . . ?
C4 N1 B1 N2 0.000(2) . . . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.115



