# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound3a
_database_code_depnum_ccdc_archive 'CCDC 1886650'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[Pd{?1-NIM-[N-(diphenylboryl)-2-benzoylpyridinketimine]}Cl(C3H5)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H24 B Cl N2 Pd), C H Cl3'
_chemical_formula_sum            'C55 H49 B2 Cl5 N4 Pd2'
_chemical_formula_weight         1177.65

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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1405(4)
_cell_length_b                   16.5696(8)
_cell_length_c                   18.1527(9)
_cell_angle_alpha                84.1920(10)
_cell_angle_beta                 85.2670(10)
_cell_angle_gamma                78.6660(10)
_cell_volume                     2676.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8134
_cell_measurement_theta_min      4.520
_cell_measurement_theta_max      47.712

_exptl_crystal_description       pyramidal
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   0.6884
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.961
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27632
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10106
_reflns_number_gt                7904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.0403P)²+1.9344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10106
_refine_ls_number_parameters     623
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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
Pd2 Pd 0.72624(3) 0.92067(2) 0.81753(2) 0.04534(9) Uani 1 1 d . . . . .
Pd1 Pd 0.15067(3) 0.41950(2) 0.67612(2) 0.04954(9) Uani 1 1 d . . . . .
Cl2 Cl 0.63230(11) 0.79910(7) 0.80957(6) 0.0646(3) Uani 1 1 d . . . . .
Cl1 Cl 0.36275(13) 0.31489(7) 0.65832(6) 0.0745(3) Uani 1 1 d . . . . .
Cl5 Cl 1.26538(19) 1.08079(9) 0.73026(8) 0.1088(5) Uani 1 1 d . . . . .
Cl4 Cl 1.22088(19) 1.14691(12) 0.87136(9) 0.1241(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0047(2) 1.20424(11) 0.76635(11) 0.1264(6) Uani 1 1 d . . . . .
N3 N 0.9129(3) 0.89361(15) 0.74149(13) 0.0363(6) Uani 1 1 d . . . . .
N1 N 0.2335(3) 0.47792(15) 0.75749(14) 0.0401(6) Uani 1 1 d . . . . .
N2 N 0.2595(3) 0.53915(15) 0.86830(14) 0.0387(6) Uani 1 1 d . . . . .
N4 N 1.0959(3) 0.89587(17) 0.63997(14) 0.0405(6) Uani 1 1 d . . . . .
C102 C 1.1628(3) 0.87441(19) 0.70425(17) 0.0381(7) Uani 1 1 d . . . . .
C101 C 1.0451(3) 0.87392(19) 0.76500(16) 0.0366(7) Uani 1 1 d . . . . .
C13 C 0.2998(4) 0.37893(19) 0.87961(18) 0.0410(7) Uani 1 1 d . . . . .
C2 C 0.3144(3) 0.58144(19) 0.80832(18) 0.0407(7) Uani 1 1 d . . . . .
C113 C 0.8531(4) 1.0128(2) 0.63963(17) 0.0447(8) Uani 1 1 d . . . . .
C19 C 0.0216(4) 0.4721(2) 0.85901(17) 0.0407(7) Uani 1 1 d . . . . .
C103 C 1.3175(4) 0.8570(2) 0.70521(19) 0.0474(8) Uani 1 1 d . . . . .
H5A H 1.364439 0.842095 0.750701 0.057 Uiso 1 1 calc R U . . .
C119 C 0.8437(3) 0.8567(2) 0.61020(18) 0.0459(8) Uani 1 1 d . . . . .
C1 C 0.2930(4) 0.54148(19) 0.74207(18) 0.0424(7) Uani 1 1 d . . . . .
C107 C 1.0766(3) 0.8564(2) 0.84429(17) 0.0416(7) Uani 1 1 d . . . . .
C24 C -0.0456(4) 0.4034(2) 0.8593(2) 0.0518(9) Uani 1 1 d . . . . .
H00A H 0.015598 0.350084 0.857960 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3784(4) 0.6489(2) 0.8153(2) 0.0511(9) Uani 1 1 d . . . . .
H00B H 0.416835 0.678216 0.772757 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2662(4) 0.5621(2) 0.93614(19) 0.0494(8) Uani 1 1 d . . . . .
H00C H 0.226944 0.532121 0.977999 0.059 Uiso 1 1 calc R U . . .
C20 C -0.0739(4) 0.5483(2) 0.8628(2) 0.0549(9) Uani 1 1 d . . . . .
H00D H -0.032530 0.596553 0.863447 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4282(4) 0.3367(2) 0.8431(2) 0.0527(9) Uani 1 1 d . . . . .
H00E H 0.455997 0.355770 0.793742 0.063 Uiso 1 1 calc R U . . .
C108 C 1.0039(4) 0.8022(2) 0.88953(19) 0.0490(8) Uani 1 1 d . . . . .
H00F H 0.940296 0.772793 0.868807 0.059 Uiso 1 1 calc R U . . .
C114 C 0.9400(4) 1.0716(2) 0.6188(2) 0.0544(9) Uani 1 1 d . . . . .
H00G H 1.045088 1.054014 0.611457 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2662(4) 0.3487(2) 0.9524(2) 0.0518(9) Uani 1 1 d . . . . .
H00H H 0.180387 0.376166 0.979405 0.062 Uiso 1 1 calc R U . . .
C120 C 0.7915(4) 0.8836(3) 0.5402(2) 0.0676(12) Uani 1 1 d . . . . .
H00I H 0.794582 0.938677 0.520654 0.081 Uiso 1 1 calc R U . . .
C21 C -0.2278(4) 0.5556(3) 0.8656(2) 0.0673(11) Uani 1 1 d . . . . .
H00J H -0.290251 0.608473 0.868182 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3296(4) 0.6290(2) 0.9462(2) 0.0550(9) Uani 1 1 d . . . . .
H00K H 0.334703 0.644729 0.994706 0.066 Uiso 1 1 calc R U . . .
C104 C 1.4017(4) 0.8616(2) 0.6389(2) 0.0582(10) Uani 1 1 d . . . . .
H00L H 1.507803 0.850405 0.638147 0.070 Uiso 1 1 calc R U . . .
C105 C 1.3304(4) 0.8827(3) 0.5737(2) 0.0637(11) Uani 1 1 d . . . . .
H00M H 1.387344 0.886022 0.527627 0.076 Uiso 1 1 calc R U . . .
C112 C 1.1687(4) 0.8983(2) 0.87575(19) 0.0571(10) Uani 1 1 d . . . . .
H00N H 1.220764 0.934727 0.845087 0.069 Uiso 1 1 calc R U . . .
C118 C 0.6993(4) 1.0426(3) 0.6502(2) 0.0643(11) Uani 1 1 d . . . . .
H01A H 0.634115 1.004534 0.663504 0.077 Uiso 1 1 calc R U . . .
C106 C 1.1770(4) 0.8990(2) 0.57542(19) 0.0533(9) Uani 1 1 d . . . . .
H01B H 1.128172 0.912532 0.530357 0.064 Uiso 1 1 calc R U . . .
B1 B 0.9160(4) 0.9153(2) 0.6556(2) 0.0416(9) Uani 1 1 d . . . . .
B2 B 0.1992(4) 0.4619(2) 0.8432(2) 0.0397(8) Uani 1 1 d . . . . .
C23 C -0.2001(4) 0.4112(3) 0.8615(2) 0.0667(11) Uani 1 1 d . . . . .
H01C H -0.243093 0.363577 0.860901 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3354(5) 0.5754(2) 0.66615(19) 0.0535(9) Uani 1 1 d . . . . .
C124 C 0.8319(4) 0.7766(2) 0.6359(2) 0.0640(11) Uani 1 1 d . . . . .
H01D H 0.864484 0.755432 0.683653 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3853(4) 0.6726(2) 0.8853(2) 0.0558(9) Uani 1 1 d . . . . .
H01E H 0.428400 0.719008 0.891520 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3551(5) 0.2796(3) 0.9863(2) 0.0669(12) Uani 1 1 d . . . . .
H01F H 0.329485 0.260065 1.035767 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4795(5) 0.2395(3) 0.9486(3) 0.0744(13) Uani 1 1 d . . . . .
H01G H 0.540619 0.192246 0.971846 0.089 Uiso 1 1 calc R U . . .
C22 C -0.2906(4) 0.4875(3) 0.8646(2) 0.0700(12) Uani 1 1 d . . . . .
H01H H -0.396135 0.492851 0.866046 0.084 Uiso 1 1 calc R U . . .
C109 C 1.0238(4) 0.7909(3) 0.9649(2) 0.0663(11) Uani 1 1 d . . . . .
H01I H 0.975310 0.752880 0.995627 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5158(4) 0.2676(2) 0.8772(3) 0.0692(12) Uani 1 1 d . . . . .
H01J H 0.601751 0.239431 0.850859 0.083 Uiso 1 1 calc R U . . .
C117 C 0.6401(5) 1.1264(3) 0.6418(3) 0.0798(14) Uani 1 1 d . . . . .
H01K H 0.535505 1.145025 0.650226 0.096 Uiso 1 1 calc R U . . .
C116 C 0.7293(6) 1.1821(3) 0.6217(3) 0.0820(14) Uani 1 1 d . . . . .
H01L H 0.687792 1.239488 0.616895 0.098 Uiso 1 1 calc R U . . .
C111 C 1.1861(5) 0.8880(3) 0.9511(2) 0.0723(12) Uani 1 1 d . . . . .
H01M H 1.248364 0.917864 0.972307 0.087 Uiso 1 1 calc R U . . .
C121 C 0.7357(5) 0.8330(4) 0.4982(2) 0.0847(16) Uani 1 1 d . . . . .
H01N H 0.703505 0.853323 0.450185 0.102 Uiso 1 1 calc R U . . .
C110 C 1.1131(5) 0.8344(3) 0.9952(2) 0.0754(13) Uani 1 1 d . . . . .
H01O H 1.124496 0.827308 1.047117 0.091 Uiso 1 1 calc R U . . .
C115 C 0.8802(6) 1.1553(3) 0.6081(2) 0.0760(12) Uani 1 1 d . . . . .
H01P H 0.943149 1.193703 0.591617 0.091 Uiso 1 1 calc R U . . .
C8 C 0.4685(6) 0.5445(3) 0.6317(3) 0.0978(17) Uani 1 1 d . . . . .
H01Q H 0.535980 0.501349 0.656513 0.117 Uiso 1 1 calc R U . . .
C201 C 1.1960(6) 1.1694(3) 0.7778(3) 0.0855(14) Uani 1 1 d . . . . .
H6A H 1.251489 1.214170 0.758098 0.103 Uiso 1 1 calc R U . . .
C122 C 0.7265(5) 0.7552(4) 0.5247(3) 0.0844(15) Uani 1 1 d . . . . .
H01Z H 0.687577 0.720763 0.495653 0.101 Uiso 1 1 calc R U . . .
C123 C 0.7735(5) 0.7261(3) 0.5936(3) 0.0850(14) Uani 1 1 d . . . . .
H02A H 0.766502 0.671348 0.612705 0.102 Uiso 1 1 calc R U . . .
C12 C 0.2416(7) 0.6388(3) 0.6303(3) 0.1048(19) Uani 1 1 d . . . . .
H02B H 0.150105 0.663224 0.654808 0.126 Uiso 1 1 calc R U . . .
C9 C 0.5073(8) 0.5752(5) 0.5608(3) 0.125(2) Uani 1 1 d . . . . .
H02C H 0.601459 0.553159 0.537340 0.150 Uiso 1 1 calc R U . . .
C10 C 0.4131(10) 0.6357(5) 0.5246(3) 0.123(3) Uani 1 1 d . . . . .
H02E H 0.440262 0.656151 0.475618 0.148 Uiso 1 1 calc R U . . .
C11 C 0.2796(10) 0.6676(4) 0.5580(3) 0.129(2) Uani 1 1 d . . . . .
H02F H 0.211743 0.709663 0.532184 0.155 Uiso 1 1 calc R U . . .
C25A C 0.0332(17) 0.3867(8) 0.5922(10) 0.085(4) Uani 0.755(9) 1 d D . P A 1
H25A H 0.039588 0.418292 0.543162 0.102 Uiso 0.755(9) 1 calc R U P A 1
H25B H 0.038322 0.326849 0.589190 0.102 Uiso 0.755(9) 1 calc R U P A 1
C26A C -0.054(4) 0.5012(15) 0.6627(12) 0.092(3) Uani 0.755(9) 1 d D . P A 1
H26A H -0.109256 0.521362 0.708576 0.111 Uiso 0.755(9) 1 calc R U P A 1
H26B H -0.056575 0.544426 0.620773 0.111 Uiso 0.755(9) 1 calc R U P A 1
C27A C -0.0689(7) 0.4241(5) 0.6460(4) 0.086(2) Uani 0.755(9) 1 d D . P A 1
H27A H -0.138074 0.392531 0.676873 0.104 Uiso 0.755(9) 1 calc R U P A 1
C25B C -0.006(7) 0.388(2) 0.603(3) 0.085(4) Uani 0.245(9) 1 d D . P A 2
H25C H 0.036682 0.367071 0.555459 0.102 Uiso 0.245(9) 1 calc R U P A 2
H25D H -0.085586 0.359695 0.627541 0.102 Uiso 0.245(9) 1 calc R U P A 2
C26B C -0.064(13) 0.505(5) 0.675(4) 0.092(3) Uani 0.245(9) 1 d D . P A 2
H26C H -0.148515 0.487194 0.705502 0.111 Uiso 0.245(9) 1 calc R U P A 2
H26D H -0.061260 0.564500 0.676132 0.111 Uiso 0.245(9) 1 calc R U P A 2
C27B C -0.025(2) 0.4718(16) 0.6085(15) 0.086(2) Uani 0.245(9) 1 d D . P A 2
H27B H -0.005196 0.508753 0.563189 0.104 Uiso 0.245(9) 1 calc R U P A 2
C25C C 0.5736(6) 0.9701(4) 0.9026(3) 0.0982(17) Uani 1 1 d . . . B 1
H25E H 0.466769 0.969452 0.897603 0.118 Uiso 1 1 calc R U . B 1
H25F H 0.604592 0.956014 0.954080 0.118 Uiso 1 1 calc R U . B 1
C27C C 0.7811(6) 1.0296(3) 0.8503(3) 0.0860(15) Uani 1 1 d . . . B 1
H27C H 0.839077 1.023363 0.894963 0.103 Uiso 1 1 calc R U . B 1
H27D H 0.813080 1.068726 0.810189 0.103 Uiso 1 1 calc R U . B 1
C26C C 0.6306(7) 1.0322(4) 0.8623(4) 0.118(2) Uani 1 1 d . . . B 1
H26E H 0.561670 1.074281 0.831638 0.142 Uiso 1 1 calc R U . B 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
Pd2 C26C 2.095(5) . ?
Pd2 N3 2.110(2) . ?
Pd2 C25C 2.111(4) . ?
Pd2 C27C 2.119(4) . ?
Pd2 Cl2 2.3612(10) . ?
Pd1 C27B 2.10(2) . ?
Pd1 C26A 2.10(3) . ?
Pd1 C25A 2.106(17) . ?
Pd1 C27A 2.109(6) . ?
Pd1 N1 2.110(3) . ?
Pd1 C26B 2.18(10) . ?
Pd1 C25B 2.19(6) . ?
Pd1 Cl1 2.3570(11) . ?
Cl5 C201 1.762(5) . ?
Cl4 C201 1.725(5) . ?
Cl3 C201 1.753(5) . ?
N3 C101 1.285(4) . ?
N3 B1 1.563(4) . ?
N1 C1 1.275(4) . ?
N1 B2 1.567(4) . ?
N2 C6 1.335(4) . ?
N2 C2 1.350(4) . ?
N2 B2 1.609(4) . ?
N4 C106 1.336(4) . ?
N4 C102 1.346(4) . ?
N4 B1 1.619(4) . ?
C102 C103 1.387(4) . ?
C102 C101 1.477(4) . ?
C101 C107 1.480(4) . ?
C13 C14 1.397(5) . ?
C13 C18 1.397(5) . ?
C13 B2 1.610(5) . ?
C2 C3 1.380(4) . ?
C2 C1 1.474(5) . ?
C113 C114 1.379(5) . ?
C113 C118 1.399(5) . ?
C113 B1 1.610(5) . ?
C19 C20 1.391(5) . ?
C19 C24 1.395(5) . ?
C19 B2 1.604(5) . ?
C103 C104 1.378(5) . ?
C103 H5A 0.9500 . ?
C119 C124 1.383(5) . ?
C119 C120 1.394(5) . ?
C119 B1 1.602(5) . ?
C1 C7 1.485(5) . ?
C107 C112 1.381(5) . ?
C107 C108 1.384(4) . ?
C24 C23 1.390(5) . ?
C24 H00A 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H00B 0.9500 . ?
C6 C5 1.381(5) . ?
C6 H00C 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H00D 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H00E 0.9500 . ?
C108 C109 1.384(5) . ?
C108 H00F 0.9500 . ?
C114 C115 1.387(5) . ?
C114 H00G 0.9500 . ?
C18 C17 1.387(5) . ?
C18 H00H 0.9500 . ?
C120 C121 1.380(6) . ?
C120 H00I 0.9500 . ?
C21 C22 1.366(6) . ?
C21 H00J 0.9500 . ?
C5 C4 1.376(5) . ?
C5 H00K 0.9500 . ?
C104 C105 1.380(5) . ?
C104 H00L 0.9500 . ?
C105 C106 1.373(5) . ?
C105 H00M 0.9500 . ?
C112 C111 1.380(5) . ?
C112 H00N 0.9500 . ?
C118 C117 1.387(6) . ?
C118 H01A 0.9500 . ?
C106 H01B 0.9500 . ?
C23 C22 1.371(6) . ?
C23 H01C 0.9500 . ?
C7 C8 1.352(6) . ?
C7 C12 1.364(6) . ?
C124 C123 1.397(6) . ?
C124 H01D 0.9500 . ?
C4 H01E 0.9500 . ?
C17 C16 1.368(6) . ?
C17 H01F 0.9500 . ?
C16 C15 1.369(6) . ?
C16 H01G 0.9500 . ?
C22 H01H 0.9500 . ?
C109 C110 1.369(6) . ?
C109 H01I 0.9500 . ?
C15 H01J 0.9500 . ?
C117 C116 1.352(7) . ?
C117 H01K 0.9500 . ?
C116 C115 1.373(6) . ?
C116 H01L 0.9500 . ?
C111 C110 1.369(6) . ?
C111 H01M 0.9500 . ?
C121 C122 1.346(7) . ?
C121 H01N 0.9500 . ?
C110 H01O 0.9500 . ?
C115 H01P 0.9500 . ?
C8 C9 1.380(7) . ?
C8 H01Q 0.9500 . ?
C201 H6A 1.0000 . ?
C122 C123 1.366(7) . ?
C122 H01Z 0.9500 . ?
C123 H02A 0.9500 . ?
C12 C11 1.391(7) . ?
C12 H02B 0.9500 . ?
C9 C10 1.341(9) . ?
C9 H02C 0.9500 . ?
C10 C11 1.352(9) . ?
C10 H02E 0.9500 . ?
C11 H02F 0.9500 . ?
C25A C27A 1.398(13) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.38(2) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 1.0000 . ?
C25B C27B 1.38(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.37(3) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27B 1.0000 . ?
C25C C26C 1.365(8) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C27C C26C 1.367(7) . ?
C27C H27C 0.9900 . ?
C27C H27D 0.9900 . ?
C26C H26E 1.0000 . ?

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
C26C Pd2 N3 129.7(2) . . ?
C26C Pd2 C25C 37.9(2) . . ?
N3 Pd2 C25C 164.44(18) . . ?
C26C Pd2 C27C 37.9(2) . . ?
N3 Pd2 C27C 96.00(15) . . ?
C25C Pd2 C27C 68.9(2) . . ?
C26C Pd2 Cl2 131.75(19) . . ?
N3 Pd2 Cl2 96.88(7) . . ?
C25C Pd2 Cl2 97.83(17) . . ?
C27C Pd2 Cl2 165.94(15) . . ?
C26A Pd1 C25A 68.5(5) . . ?
C26A Pd1 C27A 38.2(7) . . ?
C25A Pd1 C27A 38.7(4) . . ?
C27B Pd1 N1 126.4(7) . . ?
C26A Pd1 N1 98.9(5) . . ?
C25A Pd1 N1 167.0(3) . . ?
C27A Pd1 N1 131.4(2) . . ?
C27B Pd1 C26B 37.3(13) . . ?
N1 Pd1 C26B 94.1(17) . . ?
C27B Pd1 C25B 37.4(9) . . ?
N1 Pd1 C25B 160.2(11) . . ?
C26B Pd1 C25B 66(2) . . ?
C27B Pd1 Cl1 132.0(7) . . ?
C26A Pd1 Cl1 163.1(4) . . ?
C25A Pd1 Cl1 94.8(3) . . ?
C27A Pd1 Cl1 128.2(2) . . ?
N1 Pd1 Cl1 97.53(7) . . ?
C26B Pd1 Cl1 168.4(17) . . ?
C25B Pd1 Cl1 102.0(10) . . ?
C101 N3 B1 112.0(2) . . ?
C101 N3 Pd2 119.9(2) . . ?
B1 N3 Pd2 126.33(19) . . ?
C1 N1 B2 111.4(3) . . ?
C1 N1 Pd1 122.8(2) . . ?
B2 N1 Pd1 124.5(2) . . ?
C6 N2 C2 120.2(3) . . ?
C6 N2 B2 129.8(3) . . ?
C2 N2 B2 109.9(3) . . ?
C106 N4 C102 120.7(3) . . ?
C106 N4 B1 129.1(3) . . ?
C102 N4 B1 110.2(2) . . ?
N4 C102 C103 120.8(3) . . ?
N4 C102 C101 108.1(2) . . ?
C103 C102 C101 131.1(3) . . ?
N3 C101 C102 112.5(3) . . ?
N3 C101 C107 124.0(3) . . ?
C102 C101 C107 123.5(3) . . ?
C14 C13 C18 116.7(3) . . ?
C14 C13 B2 122.8(3) . . ?
C18 C13 B2 120.4(3) . . ?
N2 C2 C3 121.3(3) . . ?
N2 C2 C1 107.9(3) . . ?
C3 C2 C1 130.8(3) . . ?
C114 C113 C118 116.0(3) . . ?
C114 C113 B1 125.1(3) . . ?
C118 C113 B1 118.9(3) . . ?
C20 C19 C24 116.6(3) . . ?
C20 C19 B2 123.4(3) . . ?
C24 C19 B2 119.4(3) . . ?
C104 C103 C102 118.7(3) . . ?
C104 C103 H5A 120.6 . . ?
C102 C103 H5A 120.6 . . ?
C124 C119 C120 115.6(4) . . ?
C124 C119 B1 123.3(3) . . ?
C120 C119 B1 121.1(3) . . ?
N1 C1 C2 113.1(3) . . ?
N1 C1 C7 125.3(3) . . ?
C2 C1 C7 121.6(3) . . ?
C112 C107 C108 118.8(3) . . ?
C112 C107 C101 121.0(3) . . ?
C108 C107 C101 120.0(3) . . ?
C23 C24 C19 121.5(4) . . ?
C23 C24 H00A 119.3 . . ?
C19 C24 H00A 119.3 . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H00B 120.7 . . ?
C2 C3 H00B 120.7 . . ?
N2 C6 C5 120.8(3) . . ?
N2 C6 H00C 119.6 . . ?
C5 C6 H00C 119.6 . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 H00D 119.2 . . ?
C19 C20 H00D 119.2 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H00E 119.3 . . ?
C13 C14 H00E 119.3 . . ?
C109 C108 C107 120.1(3) . . ?
C109 C108 H00F 119.9 . . ?
C107 C108 H00F 119.9 . . ?
C113 C114 C115 122.7(4) . . ?
C113 C114 H00G 118.6 . . ?
C115 C114 H00G 118.6 . . ?
C17 C18 C13 121.5(4) . . ?
C17 C18 H00H 119.2 . . ?
C13 C18 H00H 119.2 . . ?
C121 C120 C119 122.4(4) . . ?
C121 C120 H00I 118.8 . . ?
C119 C120 H00I 118.8 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H00J 119.7 . . ?
C20 C21 H00J 119.7 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H00K 120.3 . . ?
C6 C5 H00K 120.3 . . ?
C103 C104 C105 119.3(3) . . ?
C103 C104 H00L 120.3 . . ?
C105 C104 H00L 120.3 . . ?
C106 C105 C104 119.9(3) . . ?
C106 C105 H00M 120.1 . . ?
C104 C105 H00M 120.1 . . ?
C111 C112 C107 120.9(4) . . ?
C111 C112 H00N 119.5 . . ?
C107 C112 H00N 119.5 . . ?
C117 C118 C113 121.3(4) . . ?
C117 C118 H01A 119.4 . . ?
C113 C118 H01A 119.4 . . ?
N4 C106 C105 120.5(3) . . ?
N4 C106 H01B 119.7 . . ?
C105 C106 H01B 119.7 . . ?
N3 B1 C119 115.3(3) . . ?
N3 B1 C113 108.4(3) . . ?
C119 B1 C113 115.3(3) . . ?
N3 B1 N4 97.2(2) . . ?
C119 B1 N4 109.2(3) . . ?
C113 B1 N4 110.0(3) . . ?
N1 B2 C19 108.3(3) . . ?
N1 B2 N2 97.7(2) . . ?
C19 B2 N2 111.3(3) . . ?
N1 B2 C13 113.6(3) . . ?
C19 B2 C13 116.8(3) . . ?
N2 B2 C13 107.5(3) . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H01C 119.9 . . ?
C24 C23 H01C 119.9 . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 C1 120.5(4) . . ?
C12 C7 C1 120.6(4) . . ?
C119 C124 C123 121.8(4) . . ?
C119 C124 H01D 119.1 . . ?
C123 C124 H01D 119.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H01E 120.1 . . ?
C3 C4 H01E 120.1 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H01F 119.9 . . ?
C18 C17 H01F 119.9 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H01G 120.1 . . ?
C15 C16 H01G 120.1 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H01H 120.2 . . ?
C23 C22 H01H 120.2 . . ?
C110 C109 C108 120.1(4) . . ?
C110 C109 H01I 119.9 . . ?
C108 C109 H01I 119.9 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H01J 119.7 . . ?
C14 C15 H01J 119.7 . . ?
C116 C117 C118 120.9(4) . . ?
C116 C117 H01K 119.6 . . ?
C118 C117 H01K 119.6 . . ?
C117 C116 C115 119.7(4) . . ?
C117 C116 H01L 120.2 . . ?
C115 C116 H01L 120.2 . . ?
C110 C111 C112 119.6(4) . . ?
C110 C111 H01M 120.2 . . ?
C112 C111 H01M 120.2 . . ?
C122 C121 C120 120.5(4) . . ?
C122 C121 H01N 119.8 . . ?
C120 C121 H01N 119.8 . . ?
C109 C110 C111 120.4(4) . . ?
C109 C110 H01O 119.8 . . ?
C111 C110 H01O 119.8 . . ?
C116 C115 C114 119.4(4) . . ?
C116 C115 H01P 120.3 . . ?
C114 C115 H01P 120.3 . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H01Q 119.7 . . ?
C9 C8 H01Q 119.7 . . ?
Cl4 C201 Cl3 108.4(3) . . ?
Cl4 C201 Cl5 109.9(3) . . ?
Cl3 C201 Cl5 111.0(3) . . ?
Cl4 C201 H6A 109.2 . . ?
Cl3 C201 H6A 109.2 . . ?
Cl5 C201 H6A 109.2 . . ?
C121 C122 C123 119.6(4) . . ?
C121 C122 H01Z 120.2 . . ?
C123 C122 H01Z 120.2 . . ?
C122 C123 C124 120.1(5) . . ?
C122 C123 H02A 120.0 . . ?
C124 C123 H02A 120.0 . . ?
C7 C12 C11 120.1(6) . . ?
C7 C12 H02B 120.0 . . ?
C11 C12 H02B 120.0 . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 H02C 119.7 . . ?
C8 C9 H02C 119.7 . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H02E 120.1 . . ?
C11 C10 H02E 120.1 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H02F 120.0 . . ?
C12 C11 H02F 120.0 . . ?
C27A C25A Pd1 70.7(7) . . ?
C27A C25A H25A 116.5 . . ?
Pd1 C25A H25A 116.5 . . ?
C27A C25A H25B 116.5 . . ?
Pd1 C25A H25B 116.5 . . ?
H25A C25A H25B 113.5 . . ?
C27A C26A Pd1 71.3(12) . . ?
C27A C26A H26A 116.5 . . ?
Pd1 C26A H26A 116.5 . . ?
C27A C26A H26B 116.5 . . ?
Pd1 C26A H26B 116.5 . . ?
H26A C26A H26B 113.5 . . ?
C26A C27A C25A 117.1(16) . . ?
C26A C27A Pd1 70.5(15) . . ?
C25A C27A Pd1 70.5(8) . . ?
C26A C27A H27A 121.0 . . ?
C25A C27A H27A 121.0 . . ?
Pd1 C27A H27A 121.0 . . ?
C27B C25B Pd1 68(2) . . ?
C27B C25B H25C 116.9 . . ?
Pd1 C25B H25C 116.9 . . ?
C27B C25B H25D 116.9 . . ?
Pd1 C25B H25D 116.9 . . ?
H25C C25B H25D 114.0 . . ?
C27B C26B Pd1 68(4) . . ?
C27B C26B H26C 116.9 . . ?
Pd1 C26B H26C 116.9 . . ?
C27B C26B H26D 116.9 . . ?
Pd1 C26B H26D 116.9 . . ?
H26C C26B H26D 113.9 . . ?
C26B C27B C25B 121(4) . . ?
C26B C27B Pd1 75(5) . . ?
C25B C27B Pd1 75(3) . . ?
C26B C27B H27B 119.4 . . ?
C25B C27B H27B 119.4 . . ?
Pd1 C27B H27B 119.4 . . ?
C26C C25C Pd2 70.4(3) . . ?
C26C C25C H25E 116.6 . . ?
Pd2 C25C H25E 116.6 . . ?
C26C C25C H25F 116.6 . . ?
Pd2 C25C H25F 116.6 . . ?
H25E C25C H25F 113.6 . . ?
C26C C27C Pd2 70.1(3) . . ?
C26C C27C H27C 116.6 . . ?
Pd2 C27C H27C 116.6 . . ?
C26C C27C H27D 116.6 . . ?
Pd2 C27C H27D 116.6 . . ?
H27C C27C H27D 113.6 . . ?
C25C C26C C27C 122.2(7) . . ?
C25C C26C Pd2 71.7(3) . . ?
C27C C26C Pd2 72.0(3) . . ?
C25C C26C H26E 118.2 . . ?
C27C C26C H26E 118.2 . . ?
Pd2 C26C H26E 118.2 . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_Compound1aHOTf
_database_code_depnum_ccdc_archive 'CCDC 1886652'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[N-(diphenylboryl)-2-benzoylpyridinketimine]H+OTf-'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 B N2, C F3 O3 S'
_chemical_formula_sum            'C25 H20 B F3 N2 O3 S'
_chemical_formula_weight         496.30

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'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2146(6)
_cell_length_b                   18.4610(10)
_cell_length_c                   22.6386(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.7270(10)
_cell_angle_gamma                90
_cell_volume                     4571.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      4.298
_cell_measurement_theta_max      55.512

_exptl_crystal_description       losange
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51660
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.438
_diffrn_reflns_theta_max         28.413
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10701
_reflns_number_gt                8262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.0422P)²+3.7925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10701
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_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
C5' C 1.55400(18) 1.35476(10) 0.68385(9) 0.0180(4) Uani 1 1 d . . . . .
H5'A H 1.497958 1.392643 0.669158 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6038(2) 0.68520(13) 0.51163(10) 0.0287(5) Uani 1 1 d . . . . .
H16A H 0.550849 0.689229 0.538946 0.034 Uiso 1 1 calc R U . . .
N2' N 1.63508(14) 1.23941(8) 0.66981(7) 0.0146(3) Uani 1 1 d . . . . .
N1 N 0.75555(14) 0.63271(9) 0.31944(7) 0.0146(3) Uani 1 1 d . . . . .
H1A H 0.729509 0.587611 0.316721 0.018 Uiso 1 1 calc R U . . .
C13' C 1.71873(17) 1.18220(11) 0.57991(9) 0.0165(4) Uani 1 1 d . . . . .
N2 N 0.86148(15) 0.73994(9) 0.34917(8) 0.0161(3) Uani 1 1 d . . . . .
C2' C 1.71527(17) 1.24550(10) 0.72437(9) 0.0146(4) Uani 1 1 d . . . . .
C14' C 1.71587(18) 1.24947(11) 0.55100(9) 0.0187(4) Uani 1 1 d . . . . .
H14A H 1.677454 1.289219 0.565932 0.022 Uiso 1 1 calc R U . . .
N1' N 1.75258(14) 1.13439(9) 0.69035(7) 0.0151(3) Uani 1 1 d . . . . .
H1'A H 1.781614 1.090118 0.690238 0.018 Uiso 1 1 calc R U . . .
C3' C 1.71716(18) 1.30611(11) 0.76027(9) 0.0186(4) Uani 1 1 d . . . . .
H3'A H 1.772515 1.309593 0.798517 0.022 Uiso 1 1 calc R U . . .
C13 C 0.75710(17) 0.67377(11) 0.42851(9) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.69495(18) 0.61341(11) 0.44454(9) 0.0188(4) Uani 1 1 d . . . . .
H14B H 0.705635 0.567566 0.427355 0.023 Uiso 1 1 calc R U . . .
C22 C 0.47103(19) 0.64072(12) 0.11006(9) 0.0233(5) Uani 1 1 d . . . . .
H22A H 0.413485 0.632275 0.073118 0.028 Uiso 1 1 calc R U . . .
C7 C 0.96818(17) 0.62263(10) 0.40047(9) 0.0154(4) Uani 1 1 d . . . . .
C12 C 1.04844(18) 0.61525(11) 0.36136(9) 0.0198(4) Uani 1 1 d . . . . .
H12A H 1.024960 0.633394 0.321203 0.024 Uiso 1 1 calc R U . . .
C7' C 1.52918(17) 1.11958(10) 0.61785(9) 0.0162(4) Uani 1 1 d . . . . .
C24 C 0.63281(18) 0.59694(11) 0.19031(9) 0.0184(4) Uani 1 1 d . . . . .
H24A H 0.684729 0.558748 0.208679 0.022 Uiso 1 1 calc R U . . .
C5 C 0.94509(18) 0.85631(11) 0.34217(10) 0.0217(4) Uani 1 1 d . . . . .
H5A H 0.996551 0.894688 0.360569 0.026 Uiso 1 1 calc R U . . .
C17' C 1.83132(19) 1.13572(12) 0.50741(9) 0.0216(4) Uani 1 1 d . . . . .
H17A H 1.871945 1.096620 0.492897 0.026 Uiso 1 1 calc R U . . .
B1 B 0.8400(2) 0.66426(12) 0.37912(10) 0.0153(4) Uani 1 1 d . . . . .
C16' C 1.82589(19) 1.20307(12) 0.47937(10) 0.0230(4) Uani 1 1 d . . . . .
H16B H 1.861953 1.210015 0.445558 0.028 Uiso 1 1 calc R U . . .
C2 C 0.79518(17) 0.74620(10) 0.29161(9) 0.0145(4) Uani 1 1 d . . . . .
C3 C 0.80237(18) 0.80695(11) 0.25713(9) 0.0180(4) Uani 1 1 d . . . . .
H3A H 0.756921 0.810248 0.216511 0.022 Uiso 1 1 calc R U . . .
C1 C 0.72755(17) 0.67775(10) 0.27503(9) 0.0143(4) Uani 1 1 d . . . . .
C18 C 0.7411(2) 0.73963(12) 0.45671(10) 0.0229(5) Uani 1 1 d . . . . .
H18A H 0.782086 0.781651 0.447218 0.027 Uiso 1 1 calc R U . . .
C4' C 1.63585(19) 1.36189(11) 0.73890(9) 0.0192(4) Uani 1 1 d . . . . .
H4'A H 1.636555 1.404835 0.762101 0.023 Uiso 1 1 calc R U . . .
C8 C 1.00623(18) 0.59480(11) 0.45883(9) 0.0182(4) Uani 1 1 d . . . . .
H8A H 0.953459 0.598737 0.486243 0.022 Uiso 1 1 calc R U . . .
C25' C 2.07391(19) 1.13592(12) 0.88781(9) 0.0238(5) Uani 1 1 d . . . . .
H25A H 2.139048 1.126077 0.921493 0.029 Uiso 1 1 calc R U . . .
C12' C 1.48477(19) 1.09454(11) 0.55880(9) 0.0205(4) Uani 1 1 d . . . . .
H12B H 1.529937 1.104338 0.528791 0.025 Uiso 1 1 calc R U . . .
C19 C 0.64093(17) 0.66532(10) 0.21742(9) 0.0146(4) Uani 1 1 d . . . . .
C24' C 1.89877(18) 1.09489(11) 0.81444(9) 0.0176(4) Uani 1 1 d . . . . .
H24B H 1.844238 1.057168 0.797526 0.021 Uiso 1 1 calc R U . . .
C4 C 0.87803(18) 0.86325(11) 0.28351(10) 0.0211(4) Uani 1 1 d . . . . .
H4A H 0.883546 0.906288 0.261257 0.025 Uiso 1 1 calc R U . . .
B2 B 1.6539(2) 1.16611(12) 0.63556(10) 0.0162(4) Uani 1 1 d . . . . .
C11 C 1.16141(19) 0.58201(11) 0.38000(10) 0.0234(5) Uani 1 1 d . . . . .
H11A H 1.214171 0.577477 0.352631 0.028 Uiso 1 1 calc R U . . .
C19' C 1.88475(17) 1.16436(10) 0.78894(9) 0.0147(4) Uani 1 1 d . . . . .
C8' C 1.45973(19) 1.10355(11) 0.66041(10) 0.0228(4) Uani 1 1 d . . . . .
H8'A H 1.487389 1.119491 0.701019 0.027 Uiso 1 1 calc R U . . .
C18' C 1.77770(17) 1.12534(11) 0.55648(9) 0.0185(4) Uani 1 1 d . . . . .
H18B H 1.780937 1.078775 0.574633 0.022 Uiso 1 1 calc R U . . .
C6 C 0.93701(18) 0.79311(11) 0.37413(10) 0.0199(4) Uani 1 1 d . . . . .
H6A H 0.985376 0.787527 0.413960 0.024 Uiso 1 1 calc R U . . .
C15' C 1.76741(19) 1.25992(11) 0.50121(10) 0.0229(5) Uani 1 1 d . . . . .
H15A H 1.762556 1.306000 0.482154 0.028 Uiso 1 1 calc R U . . .
C10 C 1.19756(19) 0.55535(11) 0.43857(10) 0.0234(5) Uani 1 1 d . . . . .
H10A H 1.275318 0.533115 0.451564 0.028 Uiso 1 1 calc R U . . .
C21 C 0.47720(18) 0.70839(11) 0.13737(9) 0.0202(4) Uani 1 1 d . . . . .
H21A H 0.423303 0.745950 0.119466 0.024 Uiso 1 1 calc R U . . .
C21' C 2.06138(19) 1.20447(12) 0.86266(9) 0.0225(4) Uani 1 1 d . . . . .
H21B H 2.117695 1.241540 0.879140 0.027 Uiso 1 1 calc R U . . .
C1' C 1.78738(17) 1.17826(10) 0.73528(9) 0.0141(4) Uani 1 1 d . . . . .
C6' C 1.55405(18) 1.29202(10) 0.65013(9) 0.0172(4) Uani 1 1 d . . . . .
H6'A H 1.496211 1.286386 0.612856 0.021 Uiso 1 1 calc R U . . .
C23' C 1.99210(19) 1.08137(12) 0.86425(10) 0.0231(5) Uani 1 1 d . . . . .
H23A H 2.000245 1.034701 0.882377 0.028 Uiso 1 1 calc R U . . .
C11' C 1.3763(2) 1.05571(12) 0.54289(10) 0.0248(5) Uani 1 1 d . . . . .
H11B H 1.348460 1.039243 0.502439 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6665(2) 0.74489(13) 0.49838(10) 0.0282(5) Uani 1 1 d . . . . .
H17B H 0.658972 0.789851 0.517647 0.034 Uiso 1 1 calc R U . . .
C20' C 1.96663(18) 1.21924(11) 0.81337(9) 0.0186(4) Uani 1 1 d . . . . .
H20A H 1.957501 1.266466 0.796302 0.022 Uiso 1 1 calc R U . . .
C23 C 0.5485(2) 0.58530(12) 0.13645(10) 0.0231(5) Uani 1 1 d . . . . .
H23B H 0.543632 0.539174 0.117459 0.028 Uiso 1 1 calc R U . . .
C20 C 0.56215(18) 0.72089(11) 0.19076(9) 0.0167(4) Uani 1 1 d . . . . .
H20B H 0.567065 0.767237 0.209372 0.020 Uiso 1 1 calc R U . . .
C15 C 0.61826(19) 0.61892(12) 0.48487(9) 0.0240(5) Uani 1 1 d . . . . .
H15B H 0.575723 0.577435 0.494165 0.029 Uiso 1 1 calc R U . . .
C10' C 1.3087(2) 1.04094(12) 0.58569(11) 0.0271(5) Uani 1 1 d . . . . .
H10B H 1.234188 1.014762 0.574787 0.033 Uiso 1 1 calc R U . . .
C9 C 1.11922(19) 0.56144(11) 0.47800(10) 0.0212(4) Uani 1 1 d . . . . .
H9A H 1.142799 0.542843 0.518007 0.025 Uiso 1 1 calc R U . . .
C9' C 1.3508(2) 1.06469(12) 0.64459(11) 0.0274(5) Uani 1 1 d . . . . .
H9'A H 1.305251 1.054457 0.674359 0.033 Uiso 1 1 calc R U . . .
S1' S 1.59954(5) 1.07045(3) 0.84448(2) 0.01850(12) Uani 1 1 d . . . . .
S1 S 0.96631(5) 0.55631(3) 0.18612(2) 0.01997(12) Uani 1 1 d . . . . .
O3' O 1.59705(13) 1.13268(8) 0.80599(7) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.92718(14) 0.62149(8) 0.21089(7) 0.0250(3) Uani 1 1 d . . . . .
F3' F 1.37249(12) 1.03742(8) 0.79137(6) 0.0325(3) Uani 1 1 d . . . . .
F2' F 1.38848(12) 1.11592(7) 0.86280(6) 0.0309(3) Uani 1 1 d . . . . .
F1' F 1.42718(12) 1.00351(7) 0.88452(6) 0.0330(3) Uani 1 1 d . . . . .
O2' O 1.63059(14) 1.00316(8) 0.81833(7) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.88726(15) 0.49451(8) 0.18607(7) 0.0295(4) Uani 1 1 d . . . . .
O1' O 1.65549(15) 1.08063(10) 0.90710(7) 0.0351(4) Uani 1 1 d . . . . .
O1 O 1.09421(16) 0.54066(10) 0.20309(10) 0.0516(6) Uani 1 1 d . . . . .
C26 C 1.4388(2) 1.05606(11) 0.84578(10) 0.0216(4) Uani 1 1 d . . . . .
F3 F 0.97219(19) 0.52116(8) 0.07454(8) 0.0583(5) Uani 1 1 d . . . . .
F2 F 1.0083(2) 0.63324(9) 0.09663(9) 0.0794(7) Uani 1 1 d . . . . .
F1 F 0.8256(2) 0.59348(12) 0.08300(8) 0.0739(6) Uani 1 1 d . . . . .
C25 C 0.9413(3) 0.57733(13) 0.10584(12) 0.0381(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C5' C4' 1.382(3) . ?
C5' C6' 1.387(3) . ?
C16 C17 1.375(3) . ?
C16 C15 1.391(3) . ?
N2' C6' 1.338(2) . ?
N2' C2' 1.363(2) . ?
N2' B2 1.597(3) . ?
N1 C1 1.289(2) . ?
N1 B1 1.580(3) . ?
C13' C14' 1.401(3) . ?
C13' C18' 1.405(3) . ?
C13' B2 1.615(3) . ?
N2 C6 1.338(2) . ?
N2 C2 1.356(2) . ?
N2 B1 1.594(3) . ?
C2' C3' 1.380(3) . ?
C2' C1' 1.472(3) . ?
C14' C15' 1.389(3) . ?
N1' C1' 1.291(2) . ?
N1' B2 1.581(3) . ?
C3' C4' 1.390(3) . ?
C13 C18 1.403(3) . ?
C13 C14 1.404(3) . ?
C13 B1 1.613(3) . ?
C14 C15 1.389(3) . ?
C22 C21 1.389(3) . ?
C22 C23 1.389(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.401(3) . ?
C7 B1 1.608(3) . ?
C12 C11 1.387(3) . ?
C7' C8' 1.398(3) . ?
C7' C12' 1.398(3) . ?
C7' B2 1.615(3) . ?
C24 C23 1.385(3) . ?
C24 C19 1.398(3) . ?
C5 C4 1.381(3) . ?
C5 C6 1.386(3) . ?
C17' C18' 1.388(3) . ?
C17' C16' 1.391(3) . ?
C16' C15' 1.385(3) . ?
C2 C3 1.379(3) . ?
C2 C1 1.479(3) . ?
C3 C4 1.390(3) . ?
C1 C19 1.463(3) . ?
C18 C17 1.395(3) . ?
C8 C9 1.390(3) . ?
C25' C21' 1.382(3) . ?
C25' C23' 1.387(3) . ?
C12' C11' 1.389(3) . ?
C19 C20 1.401(3) . ?
C24' C23' 1.382(3) . ?
C24' C19' 1.401(3) . ?
C11 C10 1.389(3) . ?
C19' C20' 1.397(3) . ?
C19' C1' 1.466(3) . ?
C8' C9' 1.394(3) . ?
C10 C9 1.388(3) . ?
C21 C20 1.384(3) . ?
C21' C20' 1.388(3) . ?
C11' C10' 1.382(3) . ?
C10' C9' 1.384(3) . ?
S1' O1' 1.4308(17) . ?
S1' O3' 1.4384(15) . ?
S1' O2' 1.4511(15) . ?
S1' C26 1.829(2) . ?
S1 O1 1.4302(18) . ?
S1 O3 1.4364(15) . ?
S1 O2 1.4446(15) . ?
S1 C25 1.819(3) . ?
F3' C26 1.336(2) . ?
F2' C26 1.336(2) . ?
F1' C26 1.333(2) . ?
F3 C25 1.344(3) . ?
F2 C25 1.321(3) . ?
F1 C25 1.320(4) . ?

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
C4' C5' C6' 119.68(18) . . ?
C17 C16 C15 119.7(2) . . ?
C6' N2' C2' 120.40(17) . . ?
C6' N2' B2 127.34(16) . . ?
C2' N2' B2 112.24(15) . . ?
C1 N1 B1 115.23(16) . . ?
C14' C13' C18' 116.75(19) . . ?
C14' C13' B2 124.04(18) . . ?
C18' C13' B2 119.15(17) . . ?
C6 N2 C2 120.37(17) . . ?
C6 N2 B1 127.20(17) . . ?
C2 N2 B1 112.41(15) . . ?
N2' C2' C3' 121.47(18) . . ?
N2' C2' C1' 108.11(16) . . ?
C3' C2' C1' 130.39(18) . . ?
C15' C14' C13' 122.11(19) . . ?
C1' N1' B2 115.05(16) . . ?
C2' C3' C4' 118.16(19) . . ?
C18 C13 C14 116.73(19) . . ?
C18 C13 B1 124.09(18) . . ?
C14 C13 B1 119.17(17) . . ?
C15 C14 C13 121.8(2) . . ?
C21 C22 C23 120.40(19) . . ?
C8 C7 C12 117.25(18) . . ?
C8 C7 B1 121.85(18) . . ?
C12 C7 B1 120.86(17) . . ?
C11 C12 C7 121.44(19) . . ?
C8' C7' C12' 116.99(19) . . ?
C8' C7' B2 121.68(18) . . ?
C12' C7' B2 121.32(18) . . ?
C23 C24 C19 119.50(19) . . ?
C4 C5 C6 119.72(19) . . ?
C18' C17' C16' 120.4(2) . . ?
N1 B1 N2 94.46(14) . . ?
N1 B1 C7 114.10(16) . . ?
N2 B1 C7 109.72(16) . . ?
N1 B1 C13 107.74(16) . . ?
N2 B1 C13 111.33(16) . . ?
C7 B1 C13 117.21(17) . . ?
C15' C16' C17' 119.4(2) . . ?
N2 C2 C3 121.70(18) . . ?
N2 C2 C1 108.25(16) . . ?
C3 C2 C1 129.93(18) . . ?
C2 C3 C4 118.10(19) . . ?
N1 C1 C19 126.45(17) . . ?
N1 C1 C2 109.26(16) . . ?
C19 C1 C2 124.27(17) . . ?
C17 C18 C13 121.6(2) . . ?
C5' C4' C3' 119.86(19) . . ?
C9 C8 C7 121.81(19) . . ?
C21' C25' C23' 120.50(19) . . ?
C11' C12' C7' 121.7(2) . . ?
C24 C19 C20 119.89(18) . . ?
C24 C19 C1 119.96(17) . . ?
C20 C19 C1 120.08(17) . . ?
C23' C24' C19' 119.85(19) . . ?
C5 C4 C3 119.69(19) . . ?
N1' B2 N2' 94.44(14) . . ?
N1' B2 C13' 108.83(16) . . ?
N2' B2 C13' 110.70(16) . . ?
N1' B2 C7' 114.57(16) . . ?
N2' B2 C7' 111.80(16) . . ?
C13' B2 C7' 114.73(17) . . ?
C12 C11 C10 120.1(2) . . ?
C20' C19' C24' 119.77(18) . . ?
C20' C19' C1' 120.38(17) . . ?
C24' C19' C1' 119.81(17) . . ?
C9' C8' C7' 121.5(2) . . ?
C17' C18' C13' 121.45(19) . . ?
N2 C6 C5 120.36(19) . . ?
C16' C15' C14' 119.9(2) . . ?
C9 C10 C11 119.50(19) . . ?
C20 C21 C22 119.74(19) . . ?
C25' C21' C20' 120.10(19) . . ?
N1' C1' C19' 125.70(17) . . ?
N1' C1' C2' 109.70(16) . . ?
C19' C1' C2' 124.60(17) . . ?
N2' C6' C5' 120.37(19) . . ?
C24' C23' C25' 120.0(2) . . ?
C10' C11' C12' 120.3(2) . . ?
C16 C17 C18 120.2(2) . . ?
C21' C20' C19' 119.73(19) . . ?
C24 C23 C22 120.34(19) . . ?
C21 C20 C19 120.12(18) . . ?
C14 C15 C16 119.9(2) . . ?
C11' C10' C9' 119.3(2) . . ?
C10 C9 C8 119.85(19) . . ?
C10' C9' C8' 120.3(2) . . ?
O1' S1' O3' 116.18(10) . . ?
O1' S1' O2' 115.11(10) . . ?
O3' S1' O2' 114.26(9) . . ?
O1' S1' C26 102.82(10) . . ?
O3' S1' C26 103.78(9) . . ?
O2' S1' C26 102.02(9) . . ?
O1 S1 O3 116.03(11) . . ?
O1 S1 O2 114.81(11) . . ?
O3 S1 O2 114.94(9) . . ?
O1 S1 C25 103.68(14) . . ?
O3 S1 C25 102.60(11) . . ?
O2 S1 C25 102.01(11) . . ?
F1' C26 F2' 107.68(17) . . ?
F1' C26 F3' 107.70(17) . . ?
F2' C26 F3' 107.13(17) . . ?
F1' C26 S1' 110.83(15) . . ?
F2' C26 S1' 111.40(14) . . ?
F3' C26 S1' 111.89(15) . . ?
F1 C25 F2 107.8(2) . . ?
F1 C25 F3 108.2(2) . . ?
F2 C25 F3 107.3(2) . . ?
F1 C25 S1 111.20(18) . . ?
F2 C25 S1 110.89(19) . . ?
F3 C25 S1 111.18(19) . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound3b
_database_code_depnum_ccdc_archive 'CCDC 1886651'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[Pd{?1-NIM-[N-(diphenylboryl)picolinaldimine]}Cl(C3H5)].'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H20 B Cl N2 Pd'
_chemical_formula_sum            'C21 H20 B Cl N2 Pd'
_chemical_formula_weight         453.05

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   9.789(6)
_cell_length_b                   15.693(9)
_cell_length_c                   25.897(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3978(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9484
_cell_measurement_theta_min      5.191
_cell_measurement_theta_max      55.598

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37345
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_full        15.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             4425
_reflns_number_gt                3335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.0233P)²+6.0544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4425
_refine_ls_number_parameters     239
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.032
_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 0.56811(2) 0.19919(2) 0.36594(2) 0.02152(8) Uani 1 1 d . . . . .
N1 N 0.7308(3) 0.17242(16) 0.41770(10) 0.0214(6) Uani 1 1 d . . . . .
C16 C 0.9407(3) 0.10347(19) 0.36463(12) 0.0219(6) Uani 1 1 d . . . . .
C9 C 1.0679(3) 0.1302(2) 0.48418(12) 0.0241(6) Uani 1 1 d . . . . .
H9A H 1.145612 0.138506 0.462795 0.029 Uiso 1 1 calc R U . . .
C17 C 1.0806(3) 0.0955(2) 0.35194(12) 0.0255(7) Uani 1 1 d . . . . .
H17A H 1.145097 0.130065 0.369641 0.031 Uiso 1 1 calc R U . . .
N2 N 0.9416(3) 0.14435(16) 0.46527(9) 0.0195(5) Uani 1 1 d . . . . .
C10 C 0.9449(3) 0.27077(19) 0.39602(12) 0.0208(6) Uani 1 1 d . . . . .
C8 C 1.0846(3) 0.1030(2) 0.53564(13) 0.0266(7) Uani 1 1 d . . . . .
H8A H 1.173539 0.091949 0.548722 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8406(3) 0.1080(2) 0.54792(12) 0.0271(7) Uani 1 1 d . . . . .
H6A H 0.761873 0.101701 0.568999 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0340(4) -0.0122(2) 0.28716(13) 0.0306(8) Uani 1 1 d . . . . .
H19A H 1.064818 -0.049948 0.260953 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8486(3) 0.0501(2) 0.33762(12) 0.0242(7) Uani 1 1 d . . . . .
H21A H 0.753994 0.052511 0.345578 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8290(3) 0.1334(2) 0.49618(12) 0.0219(6) Uani 1 1 d . . . . .
C11 C 1.0064(4) 0.2959(2) 0.34921(13) 0.0284(7) Uani 1 1 d . . . . .
H11A H 1.020631 0.254276 0.323106 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8947(4) -0.0068(2) 0.29904(13) 0.0284(7) Uani 1 1 d . . . . .
H20A H 0.830879 -0.041541 0.281098 0.034 Uiso 1 1 calc R U . . .
C18 C 1.1278(4) 0.0386(2) 0.31427(13) 0.0279(7) Uani 1 1 d . . . . .
H18A H 1.222770 0.034405 0.307099 0.034 Uiso 1 1 calc R U . . .
B1 B 0.8916(4) 0.1733(2) 0.40711(13) 0.0200(7) Uani 1 1 d . . . . .
C13 C 1.0253(4) 0.4439(2) 0.37693(15) 0.0324(8) Uani 1 1 d . . . . .
H13A H 1.050411 0.501298 0.370327 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9260(3) 0.3363(2) 0.43344(12) 0.0229(6) Uani 1 1 d . . . . .
H15A H 0.885684 0.322197 0.465709 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9650(3) 0.4210(2) 0.42410(14) 0.0299(7) Uani 1 1 d . . . . .
H14A H 0.950612 0.463041 0.449897 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7062(3) 0.1523(2) 0.46538(12) 0.0249(7) Uani 1 1 d . . . . .
H4A H 0.616467 0.149983 0.479273 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0476(4) 0.3806(2) 0.33979(14) 0.0332(8) Uani 1 1 d . . . . .
H12A H 1.090725 0.394826 0.308073 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9704(3) 0.0924(2) 0.56757(13) 0.0264(7) Uani 1 1 d . . . . .
H7A H 0.981490 0.074549 0.602377 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39233(8) 0.16130(6) 0.42617(3) 0.0324(2) Uani 1 1 d . . . . .
C1A C 0.4326(16) 0.2095(10) 0.3003(5) 0.031(3) Uani 0.312(13) 1 d . . P A 1
H1A1 H 0.428761 0.159951 0.276739 0.037 Uiso 0.312(13) 1 calc R U P A 1
H1A2 H 0.342677 0.236457 0.306568 0.037 Uiso 0.312(13) 1 calc R U P A 1
C2A C 0.5452(13) 0.2649(10) 0.2946(4) 0.031(3) Uani 0.312(13) 1 d . . P A 1
H2A H 0.533145 0.328095 0.293375 0.037 Uiso 0.312(13) 1 calc R U P A 1
C3A C 0.671(2) 0.2287(10) 0.2935(6) 0.031(3) Uani 0.312(13) 1 d . . P A 1
H3A1 H 0.749852 0.267899 0.295447 0.037 Uiso 0.312(13) 1 calc R U P A 1
H3A2 H 0.683849 0.180918 0.269060 0.037 Uiso 0.312(13) 1 calc R U P A 1
C1B C 0.4290(8) 0.2450(5) 0.3088(2) 0.0349(14) Uani 0.688(13) 1 d . . P A 2
H1B1 H 0.345034 0.211022 0.303267 0.042 Uiso 0.688(13) 1 calc R U P A 2
H1B2 H 0.413479 0.307307 0.307792 0.042 Uiso 0.688(13) 1 calc R U P A 2
C2B C 0.5503(6) 0.2145(5) 0.2847(2) 0.0349(14) Uani 0.688(13) 1 d . . P A 2
H2B H 0.547599 0.163757 0.261377 0.042 Uiso 0.688(13) 1 calc R U P A 2
C3B C 0.6805(10) 0.2494(5) 0.3022(3) 0.0349(14) Uani 0.688(13) 1 d . . P A 2
H3B1 H 0.690696 0.312127 0.300769 0.042 Uiso 0.688(13) 1 calc R U P A 2
H3B2 H 0.763852 0.217986 0.291956 0.042 Uiso 0.688(13) 1 calc R U 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
Pd1 N1 2.124(3) . ?
Pd1 C2B 2.125(5) . ?
Pd1 C2A 2.126(11) . ?
Pd1 C3B 2.134(10) . ?
Pd1 C1B 2.136(6) . ?
Pd1 C1A 2.162(13) . ?
Pd1 C3A 2.18(2) . ?
Pd1 Cl1 2.3975(12) . ?
N1 C4 1.297(4) . ?
N1 B1 1.597(4) . ?
C16 C17 1.414(5) . ?
C16 C21 1.416(5) . ?
C16 B1 1.626(5) . ?
C9 N2 1.349(4) . ?
C9 C8 1.409(5) . ?
C17 C18 1.401(5) . ?
N2 C5 1.373(4) . ?
N2 B1 1.648(4) . ?
C10 C11 1.410(4) . ?
C10 C15 1.425(5) . ?
C10 B1 1.642(5) . ?
C8 C7 1.401(5) . ?
C6 C7 1.390(5) . ?
C6 C5 1.403(4) . ?
C19 C20 1.401(5) . ?
C19 C18 1.404(5) . ?
C21 C20 1.414(5) . ?
C5 C4 1.473(4) . ?
C11 C12 1.411(5) . ?
C13 C12 1.399(5) . ?
C13 C14 1.403(5) . ?
C15 C14 1.404(5) . ?
C1A C2A 1.41(2) . ?
C2A C3A 1.35(3) . ?
C1B C2B 1.424(11) . ?
C2B C3B 1.460(12) . ?

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
N1 Pd1 C2B 135.14(18) . . ?
N1 Pd1 C2A 136.3(3) . . ?
N1 Pd1 C3B 100.0(2) . . ?
C2B Pd1 C3B 40.1(3) . . ?
N1 Pd1 C1B 169.2(2) . . ?
C2B Pd1 C1B 39.1(3) . . ?
C3B Pd1 C1B 70.7(3) . . ?
N1 Pd1 C1A 166.2(5) . . ?
C2A Pd1 C1A 38.4(6) . . ?
N1 Pd1 C3A 103.9(5) . . ?
C2A Pd1 C3A 36.6(7) . . ?
C1A Pd1 C3A 65.8(6) . . ?
N1 Pd1 Cl1 94.51(8) . . ?
C2B Pd1 Cl1 127.83(17) . . ?
C2A Pd1 Cl1 127.5(4) . . ?
C3B Pd1 Cl1 164.7(2) . . ?
C1B Pd1 Cl1 94.4(2) . . ?
C1A Pd1 Cl1 95.1(4) . . ?
C3A Pd1 Cl1 160.8(5) . . ?
C4 N1 B1 110.4(3) . . ?
C4 N1 Pd1 120.6(2) . . ?
B1 N1 Pd1 128.97(19) . . ?
C17 C16 C21 116.7(3) . . ?
C17 C16 B1 120.2(3) . . ?
C21 C16 B1 123.0(3) . . ?
N2 C9 C8 120.0(3) . . ?
C18 C17 C16 122.5(3) . . ?
C9 N2 C5 120.3(3) . . ?
C9 N2 B1 130.5(3) . . ?
C5 N2 B1 109.2(2) . . ?
C11 C10 C15 116.0(3) . . ?
C11 C10 B1 123.1(3) . . ?
C15 C10 B1 120.8(3) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C6 C5 118.3(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C21 C16 121.3(3) . . ?
N2 C5 C6 121.8(3) . . ?
N2 C5 C4 108.3(3) . . ?
C6 C5 C4 129.9(3) . . ?
C10 C11 C12 122.3(3) . . ?
C19 C20 C21 120.2(3) . . ?
C17 C18 C19 119.6(3) . . ?
N1 B1 C16 113.7(3) . . ?
N1 B1 C10 110.5(3) . . ?
C16 B1 C10 114.6(3) . . ?
N1 B1 N2 97.7(2) . . ?
C16 B1 N2 110.2(2) . . ?
C10 B1 N2 108.8(2) . . ?
C12 C13 C14 118.8(3) . . ?
C14 C15 C10 122.0(3) . . ?
C13 C14 C15 120.5(3) . . ?
N1 C4 C5 114.4(3) . . ?
C13 C12 C11 120.3(3) . . ?
C6 C7 C8 119.5(3) . . ?
C2A C1A Pd1 69.4(8) . . ?
C3A C2A C1A 117.0(17) . . ?
C3A C2A Pd1 73.8(10) . . ?
C1A C2A Pd1 72.2(7) . . ?
C2A C3A Pd1 69.6(10) . . ?
C2B C1B Pd1 70.1(4) . . ?
C1B C2B C3B 117.8(8) . . ?
C1B C2B Pd1 70.9(4) . . ?
C3B C2B Pd1 70.3(4) . . ?
C2B C3B Pd1 69.6(5) . . ?

_refine_diff_density_max         1.140
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.096


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_compound1aHCl
_database_code_depnum_ccdc_archive 'CCDC 1886655'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[N-(diphenylboryl)-2-benzoylpyridinketimine]H+Cl-'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 B N2, C2 H3 N, Cl'
_chemical_formula_sum            'C26 H23 B Cl N3'
_chemical_formula_weight         423.73

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.1188(13)
_cell_length_b                   11.1397(11)
_cell_length_c                   16.3174(16)
_cell_angle_alpha                90
_cell_angle_beta                 110.6410(10)
_cell_angle_gamma                90
_cell_volume                     2231.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6510
_cell_measurement_theta_min      4.936
_cell_measurement_theta_max      55.534

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25080
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.1293
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5256
_reflns_number_gt                4082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5256
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
N2 N 0.89161(9) 0.07766(10) 0.77366(7) 0.0152(3) Uani 1 1 d . . . . .
C22 C 0.79635(13) 0.11786(13) 1.04753(10) 0.0238(3) Uani 1 1 d . . . . .
H22 H 0.779573 0.143991 1.096740 0.029 Uiso 1 1 calc R U . . .
C11 C 1.22174(13) 0.12687(14) 0.77105(11) 0.0266(4) Uani 1 1 d . . . . .
H11 H 1.274479 0.162052 0.821186 0.032 Uiso 1 1 calc R U . . .
C3 C 0.63852(13) 0.01466(14) 0.49717(11) 0.0258(4) Uani 1 1 d . . . . .
H3 H 0.574334 -0.032868 0.476730 0.031 Uiso 1 1 calc R U . . .
C12 C 0.92535(12) -0.21621(12) 0.68685(10) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.942205 -0.210767 0.634924 0.024 Uiso 1 1 calc R U . . .
C4 C 0.64674(13) 0.11629(14) 0.45108(11) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.588860 0.138711 0.399200 0.032 Uiso 1 1 calc R U . . .
C19 C 1.11767(12) 0.10173(13) 0.77103(10) 0.0213(3) Uani 1 1 d . . . . .
H19 H 1.100503 0.120190 0.821522 0.026 Uiso 1 1 calc R U . . .
C5 C 0.74043(14) 0.18452(14) 0.48176(10) 0.0260(4) Uani 1 1 d . . . . .
H5 H 0.747253 0.254439 0.450756 0.031 Uiso 1 1 calc R U . . .
N1 N 0.90929(10) -0.11587(10) 0.72618(8) 0.0164(3) Uani 1 1 d . . . . .
C21 C 0.75057(13) 0.01339(13) 1.00440(10) 0.0227(3) Uani 1 1 d . . . . .
H21 H 0.701685 -0.031513 1.023666 0.027 Uiso 1 1 calc R U . . .
C18 C 0.84745(11) 0.03993(12) 0.90478(9) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.89303(12) 0.14624(12) 0.94830(10) 0.0185(3) Uani 1 1 d . . . . .
H24 H 0.941781 0.191757 0.929278 0.022 Uiso 1 1 calc R U . . .
C17 C 0.87296(11) 0.00338(12) 0.82739(9) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.72311(12) -0.01867(13) 0.57302(10) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.715711 -0.088780 0.603605 0.025 Uiso 1 1 calc R U . . .
C6 C 0.82491(13) 0.15143(12) 0.55784(10) 0.0217(3) Uani 1 1 d . . . . .
H6 H 0.888494 0.199923 0.578151 0.026 Uiso 1 1 calc R U . . .
C15 C 0.87713(11) -0.23042(12) 0.83832(10) 0.0183(3) Uani 1 1 d . . . . .
H15 H 0.861224 -0.233871 0.890741 0.022 Uiso 1 1 calc R U . . .
C20 C 0.77567(12) -0.02618(12) 0.93317(10) 0.0181(3) Uani 1 1 d . . . . .
H20 H 0.744135 -0.098057 0.903760 0.022 Uiso 1 1 calc R U . . .
B1 B 0.91660(14) 0.01936(14) 0.69591(11) 0.0160(3) Uani 1 1 d . . . . .
C7 C 1.03794(11) 0.05000(12) 0.69851(9) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.91746(12) -0.32742(13) 0.72167(10) 0.0217(3) Uani 1 1 d . . . . .
H13 H 0.928362 -0.398420 0.693561 0.026 Uiso 1 1 calc R U . . .
C1 C 0.81887(11) 0.04890(12) 0.60522(9) 0.0161(3) Uani 1 1 d . . . . .
C10 C 1.24842(13) 0.10064(14) 0.69805(11) 0.0275(4) Uani 1 1 d . . . . .
H10 H 1.319430 0.117415 0.698072 0.033 Uiso 1 1 calc R U . . .
C8 C 1.06755(13) 0.02484(14) 0.62599(10) 0.0243(3) Uani 1 1 d . . . . .
H8 H 1.015274 -0.010498 0.575672 0.029 Uiso 1 1 calc R U . . .
C23 C 0.86681(12) 0.18462(13) 1.01896(10) 0.0218(3) Uani 1 1 d . . . . .
H23 H 0.897154 0.257050 1.048141 0.026 Uiso 1 1 calc R U . . .
C14 C 0.89355(12) -0.33496(12) 0.79782(11) 0.0205(3) Uani 1 1 d . . . . .
H14 H 0.888402 -0.411138 0.822248 0.025 Uiso 1 1 calc R U . . .
C9 C 1.17092(13) 0.04981(14) 0.62505(11) 0.0282(4) Uani 1 1 d . . . . .
H9 H 1.188358 0.032110 0.574570 0.034 Uiso 1 1 calc R U . . .
C16 C 0.88459(11) -0.12152(12) 0.80022(10) 0.0152(3) Uani 1 1 d . . . . .
Cl1 Cl 0.88942(3) 0.35288(3) 0.76899(2) 0.01750(11) Uani 1 1 d . . . . .
N3 N 1.01388(12) 0.66026(12) 0.53722(10) 0.0320(3) Uani 1 1 d . . . . .
C26 C 0.97938(13) 0.64407(13) 0.46303(12) 0.0244(4) Uani 1 1 d . . . . .
C27 C 0.93675(15) 0.62307(14) 0.36883(11) 0.0295(4) Uani 1 1 d . . . . .
H27A H 0.996733 0.624868 0.346215 0.044 Uiso 1 1 calc R U . . .
H27B H 0.883813 0.685782 0.340129 0.044 Uiso 1 1 calc R U . . .
H27C H 0.901052 0.544433 0.356797 0.044 Uiso 1 1 calc R U . . .
H1 H 0.8871(16) 0.1643(16) 0.7804(13) 0.051(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C17 1.2902(17) . ?
N2 B1 1.5594(19) . ?
N2 H1 0.975(18) . ?
C22 C21 1.383(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C11 C10 1.386(2) . ?
C11 C19 1.394(2) . ?
C11 H11 0.9500 . ?
C3 C4 1.384(2) . ?
C3 C2 1.390(2) . ?
C3 H3 0.9500 . ?
C12 N1 1.3420(17) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C19 C7 1.398(2) . ?
C19 H19 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
N1 C16 1.3581(19) . ?
N1 B1 1.5987(19) . ?
C21 C20 1.387(2) . ?
C21 H21 0.9500 . ?
C18 C20 1.397(2) . ?
C18 C24 1.4017(19) . ?
C18 C17 1.4732(19) . ?
C24 C23 1.382(2) . ?
C24 H24 0.9500 . ?
C17 C16 1.4844(19) . ?
C2 C1 1.398(2) . ?
C2 H2 0.9500 . ?
C6 C1 1.3970(19) . ?
C6 H6 0.9500 . ?
C15 C16 1.3822(19) . ?
C15 C14 1.393(2) . ?
C15 H15 0.9500 . ?
C20 H20 0.9500 . ?
B1 C1 1.614(2) . ?
B1 C7 1.614(2) . ?
C7 C8 1.398(2) . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C10 C9 1.385(2) . ?
C10 H10 0.9500 . ?
C8 C9 1.390(2) . ?
C8 H8 0.9500 . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
N3 C26 1.147(2) . ?
C26 C27 1.457(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C17 N2 B1 115.49(12) . . ?
C17 N2 H1 121.6(12) . . ?
B1 N2 H1 122.8(12) . . ?
C21 C22 C23 120.05(14) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C10 C11 C19 120.11(15) . . ?
C10 C11 H11 119.9 . . ?
C19 C11 H11 119.9 . . ?
C4 C3 C2 120.76(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
N1 C12 C13 120.19(14) . . ?
N1 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C5 C4 C3 118.91(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C11 C19 C7 121.58(14) . . ?
C11 C19 H19 119.2 . . ?
C7 C19 H19 119.2 . . ?
C4 C5 C6 120.34(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C12 N1 C16 120.91(12) . . ?
C12 N1 B1 126.90(12) . . ?
C16 N1 B1 112.18(11) . . ?
C22 C21 C20 120.34(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C18 C24 119.64(13) . . ?
C20 C18 C17 121.46(13) . . ?
C24 C18 C17 118.85(13) . . ?
C23 C24 C18 119.79(13) . . ?
C23 C24 H24 120.1 . . ?
C18 C24 H24 120.1 . . ?
N2 C17 C18 124.06(12) . . ?
N2 C17 C16 109.51(12) . . ?
C18 C17 C16 126.40(12) . . ?
C3 C2 C1 121.34(14) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C5 C6 C1 121.85(14) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C16 C15 C14 118.24(14) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C21 C20 C18 119.82(13) . . ?
C21 C20 H20 120.1 . . ?
C18 C20 H20 120.1 . . ?
N2 B1 N1 95.07(11) . . ?
N2 B1 C1 109.53(12) . . ?
N1 B1 C1 111.14(11) . . ?
N2 B1 C7 112.26(12) . . ?
N1 B1 C7 110.93(11) . . ?
C1 B1 C7 116.00(12) . . ?
C19 C7 C8 116.81(13) . . ?
C19 C7 B1 123.11(13) . . ?
C8 C7 B1 120.08(13) . . ?
C12 C13 C14 119.73(14) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C6 C1 C2 116.80(13) . . ?
C6 C1 B1 119.51(13) . . ?
C2 C1 B1 123.56(13) . . ?
C9 C10 C11 119.60(15) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C9 C8 C7 122.19(15) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C24 C23 C22 120.34(14) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C13 C14 C15 119.74(13) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C9 C8 119.70(15) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N1 C16 C15 121.18(13) . . ?
N1 C16 C17 107.71(11) . . ?
C15 C16 C17 131.09(14) . . ?
N3 C26 C27 179.36(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Compound6a
_database_code_depnum_ccdc_archive 'CCDC 1886653'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
bis[(allyl)chloro(N-(diphenylboryl)-2-diphenylphosphanyl-benzaldimine)palladium]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H60 B2 Cl2 N2 P2 Pd2'
_chemical_formula_sum            'C68 H60 B2 Cl2 N2 P2 Pd2'
_chemical_formula_weight         1272.44

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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9275(7)
_cell_length_b                   15.5825(10)
_cell_length_c                   19.4130(13)
_cell_angle_alpha                96.5890(10)
_cell_angle_beta                 104.4760(10)
_cell_angle_gamma                109.1150(10)
_cell_volume                     2953.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9285
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.88

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33997
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.416
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13408
_reflns_number_gt                10213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.0508P)²+0.1334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13408
_refine_ls_number_parameters     709
_refine_ls_number_restraints     676
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.024
_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 0.14027(2) 0.49643(2) 0.14422(2) 0.02235(7) Uani 1 1 d . . . . .
Pd2 Pd 0.08390(2) 0.03732(2) 0.39714(2) 0.02310(7) Uani 1 1 d . . . . .
P2 P 0.14566(7) -0.06662(5) 0.33355(4) 0.02185(16) Uani 1 1 d . . . . .
Cl1 Cl 0.15074(7) 0.44376(5) 0.02757(4) 0.02906(16) Uani 1 1 d . . . . .
P1 P 0.37051(7) 0.58361(5) 0.19183(4) 0.02010(15) Uani 1 1 d . . . . .
N1 N 0.3528(2) 0.30246(15) 0.20163(11) 0.0184(5) Uani 1 1 d . . . . .
C28' C 0.0490(3) 0.2441(2) 0.28594(16) 0.0278(7) Uani 1 1 d . . . . .
H28A H -0.013174 0.188242 0.252528 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4743(3) 0.53133(19) 0.15399(14) 0.0198(6) Uani 1 1 d . . . . .
Cl2 Cl -0.15037(8) -0.05289(7) 0.35991(5) 0.0420(2) Uani 1 1 d . . . . .
N2 N 0.3270(2) 0.18074(15) 0.25236(12) 0.0193(5) Uani 1 1 d . . . . .
C31 C 0.6216(3) 0.1894(2) 0.18042(16) 0.0259(6) Uani 1 1 d . . . . .
H31A H 0.685937 0.215852 0.227513 0.031 Uiso 1 1 calc R U . . .
C26' C 0.1068(3) 0.17453(19) 0.14826(15) 0.0224(6) Uani 1 1 d . . . . .
C4' C 0.2965(3) 0.11025(18) 0.28116(14) 0.0205(6) Uani 1 1 d . . . . .
H4'A H 0.206930 0.088775 0.284966 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4440(3) 0.60780(19) 0.29075(15) 0.0231(6) Uani 1 1 d . . . . .
C5' C 0.3801(3) 0.05774(18) 0.30919(15) 0.0208(6) Uani 1 1 d . . . . .
C25 C 0.5757(3) 0.32276(19) 0.37065(15) 0.0233(6) Uani 1 1 d . . . . .
H25A H 0.498886 0.282666 0.380900 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4567(3) 0.43676(18) 0.15087(14) 0.0191(6) Uani 1 1 d . . . . .
C24 C 0.6846(3) 0.3852(2) 0.42801(15) 0.0264(6) Uani 1 1 d . . . . .
H24A H 0.681200 0.387541 0.476584 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4136(3) 0.69878(19) 0.17094(15) 0.0215(6) Uani 1 1 d . . . . .
C4 C 0.3572(3) 0.37778(19) 0.18028(14) 0.0202(6) Uani 1 1 d . . . . .
H4A H 0.285729 0.398152 0.184101 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5587(3) 0.8602(2) 0.19482(16) 0.0305(7) Uani 1 1 d . . . . .
H15A H 0.637572 0.911470 0.224056 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5760(3) 0.31737(18) 0.29819(15) 0.0203(6) Uani 1 1 d . . . . .
C30 C 0.4005(3) 0.15242(19) 0.09782(15) 0.0254(6) Uani 1 1 d . . . . .
H30A H 0.310791 0.152434 0.087350 0.030 Uiso 1 1 calc R U . . .
C27' C 0.1820(3) 0.28219(19) 0.28196(15) 0.0212(6) Uani 1 1 d . . . . .
C29 C 0.4926(3) 0.19428(18) 0.16795(15) 0.0202(6) Uani 1 1 d . . . . .
C22 C 0.7983(3) 0.4441(2) 0.41457(16) 0.0285(7) Uani 1 1 d . . . . .
H22A H 0.872867 0.486757 0.453709 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6107(3) 0.4507(2) 0.07838(16) 0.0280(7) Uani 1 1 d . . . . .
H9A H 0.653894 0.422734 0.050948 0.034 Uiso 1 1 calc R U . . .
C7' C 0.4042(3) -0.0758(2) 0.35422(16) 0.0286(7) Uani 1 1 d . . . . .
H7'A H 0.365926 -0.133096 0.367623 0.034 Uiso 1 1 calc R U . . .
C10' C 0.5174(3) 0.08851(19) 0.31323(15) 0.0241(6) Uani 1 1 d . . . . .
H10A H 0.556693 0.144855 0.298844 0.029 Uiso 1 1 calc R U . . .
C25' C 0.0533(3) 0.2228(2) 0.10101(16) 0.0328(7) Uani 1 1 d . . . . .
H25B H 0.091627 0.288809 0.112717 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5409(3) 0.5745(2) 0.32593(16) 0.0269(6) Uani 1 1 d . . . . .
H18A H 0.576589 0.540126 0.298232 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5256(3) 0.3980(2) 0.11248(15) 0.0226(6) Uani 1 1 d . . . . .
H10B H 0.513561 0.334368 0.109839 0.027 Uiso 1 1 calc R U . . .
C50 C 0.3952(3) 0.6596(2) 0.33298(16) 0.0272(6) Uani 1 1 d . . . . .
H50A H 0.329481 0.683154 0.309716 0.033 Uiso 1 1 calc R U . . .
C11' C 0.1288(3) -0.16025(19) 0.38345(16) 0.0252(6) Uani 1 1 d . . . . .
C51 C 0.4413(3) 0.6769(2) 0.40786(17) 0.0319(7) Uani 1 1 d . . . . .
H51A H 0.408269 0.712747 0.436035 0.038 Uiso 1 1 calc R U . . .
B2 B 0.2302(3) 0.2338(2) 0.22183(17) 0.0211(6) Uani 1 1 d . . . . .
C6' C 0.3230(3) -0.02553(19) 0.33212(15) 0.0234(6) Uani 1 1 d . . . . .
C9' C 0.5976(3) 0.0389(2) 0.33768(16) 0.0274(6) Uani 1 1 d . . . . .
H9'A H 0.691397 0.061581 0.341104 0.033 Uiso 1 1 calc R U . . .
C52 C 0.5361(3) 0.6417(2) 0.44214(16) 0.0317(7) Uani 1 1 d . . . . .
H52A H 0.566834 0.652461 0.493790 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8021(3) 0.4402(2) 0.34357(16) 0.0274(6) Uani 1 1 d . . . . .
H21A H 0.879960 0.479734 0.333870 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6921(3) 0.37845(19) 0.28650(16) 0.0240(6) Uani 1 1 d . . . . .
H20A H 0.695641 0.377545 0.238023 0.029 Uiso 1 1 calc R U . . .
B1 B 0.4514(3) 0.2471(2) 0.22947(17) 0.0200(6) Uani 1 1 d . . . . .
C32' C 0.2686(3) 0.3644(2) 0.33296(16) 0.0260(6) Uani 1 1 d . . . . .
H32A H 0.359453 0.392261 0.332057 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5674(3) 0.1089(2) 0.05769(17) 0.0311(7) Uani 1 1 d . . . . .
H28B H 0.592682 0.081075 0.020145 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6590(3) 0.1473(2) 0.12631(16) 0.0284(7) Uani 1 1 d . . . . .
H27A H 0.747470 0.144959 0.136687 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5287(3) 0.7739(2) 0.21294(16) 0.0289(7) Uani 1 1 d . . . . .
H16A H 0.587804 0.766011 0.254720 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3297(3) 0.7102(2) 0.10970(18) 0.0388(8) Uani 1 1 d . . . . .
H12A H 0.251220 0.659018 0.080003 0.047 Uiso 1 1 calc R U . . .
C29' C 0.0056(3) 0.2858(2) 0.33743(17) 0.0358(8) Uani 1 1 d . . . . .
H29A H -0.085084 0.258416 0.338761 0.043 Uiso 1 1 calc R U . . .
C17' C 0.0489(3) -0.12724(19) 0.23925(16) 0.0272(6) Uani 1 1 d . . . . .
C16' C 0.0187(3) -0.2430(2) 0.35561(18) 0.0362(8) Uani 1 1 d . . . . .
H16B H -0.042244 -0.253747 0.308246 0.043 Uiso 1 1 calc R U . . .
C12' C 0.2159(3) -0.1452(2) 0.45302(17) 0.0302(7) Uani 1 1 d . . . . .
H12B H 0.289156 -0.087106 0.473617 0.036 Uiso 1 1 calc R U . . .
C15' C -0.0032(4) -0.3107(2) 0.3968(2) 0.0446(9) Uani 1 1 d . . . . .
H15B H -0.081480 -0.366398 0.378454 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6329(3) 0.5441(2) 0.08432(17) 0.0319(7) Uani 1 1 d . . . . .
H8A H 0.694453 0.581221 0.062809 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4377(3) 0.1112(2) 0.04372(16) 0.0302(7) Uani 1 1 d . . . . .
H26A H 0.373930 0.084149 -0.003467 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5854(3) 0.5914(2) 0.40129(16) 0.0313(7) Uani 1 1 d . . . . .
H19A H 0.650718 0.567791 0.424966 0.038 Uiso 1 1 calc R U . . .
C22' C 0.0951(4) -0.1857(2) 0.20126(18) 0.0395(8) Uani 1 1 d . . . . .
H22B H 0.180590 -0.189721 0.223091 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5652(3) 0.5836(2) 0.12164(16) 0.0291(7) Uani 1 1 d . . . . .
H7A H 0.581021 0.647916 0.125319 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4728(3) 0.8710(2) 0.13379(19) 0.0391(8) Uani 1 1 d . . . . .
H14A H 0.491858 0.930052 0.121079 0.047 Uiso 1 1 calc R U . . .
C14' C 0.0881(4) -0.2973(2) 0.4638(2) 0.0406(8) Uani 1 1 d . . . . .
H14B H 0.076089 -0.345323 0.490388 0.049 Uiso 1 1 calc R U . . .
C24' C -0.0531(3) 0.1789(2) 0.03790(17) 0.0348(7) Uani 1 1 d . . . . .
H24B H -0.086266 0.214768 0.007073 0.042 Uiso 1 1 calc R U . . .
C23' C -0.1112(3) 0.0841(2) 0.01942(17) 0.0381(8) Uani 1 1 d . . . . .
H23A H -0.184705 0.053576 -0.024039 0.046 Uiso 1 1 calc R U . . .
C21' C 0.0476(3) 0.0788(2) 0.12800(19) 0.0407(8) Uani 1 1 d . . . . .
H21B H 0.082197 0.042792 0.158045 0.049 Uiso 1 1 calc R U . . .
C18' C -0.0744(3) -0.1212(2) 0.20627(17) 0.0334(7) Uani 1 1 d . . . . .
H18B H -0.106640 -0.081655 0.231502 0.040 Uiso 1 1 calc R U . . .
C8' C 0.5396(3) -0.0444(2) 0.35712(17) 0.0298(7) Uani 1 1 d . . . . .
H8'A H 0.593204 -0.079939 0.372512 0.036 Uiso 1 1 calc R U . . .
C19' C -0.1523(4) -0.1728(2) 0.13595(18) 0.0421(8) Uani 1 1 d . . . . .
H19B H -0.237195 -0.168326 0.113467 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3601(4) 0.7965(3) 0.0916(2) 0.0538(11) Uani 1 1 d . . . . .
H13A H 0.302022 0.804151 0.049262 0.065 Uiso 1 1 calc R U . . .
C31' C 0.2269(3) 0.4069(2) 0.38480(17) 0.0323(7) Uani 1 1 d . . . . .
H31B H 0.288591 0.462550 0.418607 0.039 Uiso 1 1 calc R U . . .
C30' C 0.0944(3) 0.3672(2) 0.38672(17) 0.0355(7) Uani 1 1 d . . . . .
H30B H 0.064658 0.395868 0.421752 0.043 Uiso 1 1 calc R U . . .
C13' C 0.1971(4) -0.2141(2) 0.49260(19) 0.0372(8) Uani 1 1 d . . . . .
H13B H 0.259048 -0.204264 0.539502 0.045 Uiso 1 1 calc R U . . .
C20' C -0.1058(4) -0.2300(2) 0.09946(19) 0.0449(9) Uani 1 1 d . . . . .
H20B H -0.158266 -0.264662 0.051493 0.054 Uiso 1 1 calc R U . . .
C51' C 0.0171(4) -0.2372(2) 0.13238(19) 0.0474(9) Uani 1 1 d . . . . .
H51B H 0.047904 -0.277959 0.107346 0.057 Uiso 1 1 calc R U . . .
C104 C -0.0612(4) 0.0335(2) 0.0649(2) 0.0478(10) Uani 1 1 d . . . . .
H10C H -0.101164 -0.032521 0.053172 0.057 Uiso 1 1 calc R U . . .
C1'A C 0.2755(6) 0.1393(4) 0.4502(4) 0.0353(7) Uani 0.623(5) 1 d G . P A 1
H1'1 H 0.325745 0.129927 0.496933 0.042 Uiso 0.623(5) 1 calc R U P A 1
H1'2 H 0.333794 0.160484 0.419061 0.042 Uiso 0.623(5) 1 calc R U P A 1
C2'A C 0.1950(5) 0.1787(3) 0.4537(3) 0.0353(7) Uani 0.623(5) 1 d G . P A 1
H2'A H 0.195265 0.224321 0.421436 0.042 Uiso 0.623(5) 1 calc R U P A 1
C3'A C 0.0860(7) 0.1538(4) 0.4768(5) 0.0353(7) Uani 0.623(5) 1 d G . P A 1
H3'1 H 0.018000 0.182107 0.460102 0.042 Uiso 0.623(5) 1 calc R U P A 1
H3'2 H 0.101313 0.147211 0.528062 0.042 Uiso 0.623(5) 1 calc R U P A 1
C1'B C 0.2839(12) 0.1193(8) 0.4664(6) 0.0353(7) Uani 0.377(5) 1 d . . P A 2
H1'3 H 0.334413 0.085408 0.494000 0.042 Uiso 0.377(5) 1 calc R U P A 2
H1'4 H 0.340636 0.166353 0.445604 0.042 Uiso 0.377(5) 1 calc R U P A 2
C2'B C 0.2046(9) 0.1444(6) 0.4955(5) 0.0353(7) Uani 0.377(5) 1 d . . P A 2
H2'B H 0.200035 0.105480 0.532969 0.042 Uiso 0.377(5) 1 calc R U P A 2
C3'B C 0.0609(12) 0.1369(8) 0.4707(8) 0.0353(7) Uani 0.377(5) 1 d . . P A 2
H3'3 H 0.044619 0.189734 0.451700 0.042 Uiso 0.377(5) 1 calc R U P A 2
H3'4 H 0.004597 0.112395 0.502022 0.042 Uiso 0.377(5) 1 calc R U P A 2
C1A C -0.0743(18) 0.4286(6) 0.1167(7) 0.036(2) Uani 0.710(5) 1 d . . P B 1
H1A1 H -0.129402 0.466250 0.101029 0.044 Uiso 0.710(5) 1 calc R U P B 1
H1A2 H -0.113807 0.364029 0.087697 0.044 Uiso 0.710(5) 1 calc R U P B 1
C3A C 0.0715(14) 0.5291(11) 0.2348(7) 0.0373(18) Uani 0.710(5) 1 d . . P B 1
H3A1 H 0.128704 0.530426 0.283609 0.045 Uiso 0.710(5) 1 calc R U P B 1
H3A2 H 0.035094 0.579517 0.234155 0.045 Uiso 0.710(5) 1 calc R U P B 1
C2A C -0.0186(4) 0.4400(4) 0.1917(3) 0.0369(10) Uani 0.710(5) 1 d . . P B 1
H2A H -0.023295 0.383762 0.212703 0.044 Uiso 0.710(5) 1 calc R U P B 1
C1B C -0.087(5) 0.4139(18) 0.119(2) 0.036(2) Uani 0.290(5) 1 d D . P B 2
H1B1 H -0.147554 0.410094 0.070756 0.044 Uiso 0.290(5) 1 calc R U P B 2
H1B2 H -0.113349 0.355721 0.137603 0.044 Uiso 0.290(5) 1 calc R U P B 2
C3B C 0.065(3) 0.514(3) 0.2287(17) 0.0373(18) Uani 0.290(5) 1 d D . P B 2
H3B1 H 0.058253 0.466223 0.258432 0.045 Uiso 0.290(5) 1 calc R U P B 2
H3B2 H 0.101580 0.578101 0.258544 0.045 Uiso 0.290(5) 1 calc R U P B 2
C2B C -0.0420(11) 0.4946(9) 0.1688(6) 0.0369(10) Uani 0.290(5) 1 d D . P B 2
H2B H -0.078760 0.543984 0.157152 0.044 Uiso 0.290(5) 1 calc R U P B 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
Pd1 C3B 2.04(5) . ?
Pd1 C1A 2.127(17) . ?
Pd1 C3A 2.150(19) . ?
Pd1 C2A 2.150(4) . ?
Pd1 C2B 2.153(10) . ?
Pd1 C1B 2.29(5) . ?
Pd1 P1 2.3109(8) . ?
Pd1 Cl1 2.3621(7) . ?
Pd2 C1'A 2.083(6) . ?
Pd2 C3'B 2.106(13) . ?
Pd2 C1'B 2.127(11) . ?
Pd2 C2'A 2.135(4) . ?
Pd2 C2'B 2.176(8) . ?
Pd2 C3'A 2.235(7) . ?
Pd2 P2 2.2970(8) . ?
Pd2 Cl2 2.3530(8) . ?
P2 C11' 1.827(3) . ?
P2 C17' 1.828(3) . ?
P2 C6' 1.839(3) . ?
P1 C11 1.821(3) . ?
P1 C17 1.827(3) . ?
P1 C6 1.837(3) . ?
N1 C4 1.279(3) . ?
N1 B2 1.586(4) . ?
N1 B1 1.619(4) . ?
C28' C29' 1.391(4) . ?
C28' C27' 1.405(4) . ?
C6 C7 1.394(4) . ?
C6 C5 1.414(4) . ?
N2 C4' 1.274(3) . ?
N2 B2 1.589(4) . ?
N2 B1 1.613(4) . ?
C31 C27 1.391(4) . ?
C31 C29 1.398(4) . ?
C26' C21' 1.380(4) . ?
C26' C25' 1.388(4) . ?
C26' B2 1.621(4) . ?
C4' C5' 1.464(4) . ?
C17 C18 1.392(4) . ?
C17 C50 1.399(4) . ?
C5' C10' 1.397(4) . ?
C5' C6' 1.418(4) . ?
C25 C24 1.391(4) . ?
C25 C23 1.401(4) . ?
C5 C10 1.400(4) . ?
C5 C4 1.459(4) . ?
C24 C22 1.387(4) . ?
C11 C12 1.377(4) . ?
C11 C16 1.386(4) . ?
C15 C14 1.381(4) . ?
C15 C16 1.386(4) . ?
C23 C20 1.404(4) . ?
C23 B1 1.617(4) . ?
C30 C26 1.383(4) . ?
C30 C29 1.405(4) . ?
C27' C32' 1.401(4) . ?
C27' B2 1.605(4) . ?
C29 B1 1.610(4) . ?
C22 C21 1.384(4) . ?
C9 C8 1.382(4) . ?
C9 C10 1.382(4) . ?
C7' C8' 1.382(4) . ?
C7' C6' 1.389(4) . ?
C10' C9' 1.382(4) . ?
C25' C24' 1.376(4) . ?
C18 C19 1.385(4) . ?
C50 C51 1.376(4) . ?
C11' C16' 1.379(4) . ?
C11' C12' 1.387(4) . ?
C51 C52 1.389(4) . ?
C9' C8' 1.386(4) . ?
C52 C19 1.371(4) . ?
C21 C20 1.389(4) . ?
C32' C31' 1.390(4) . ?
C28 C27 1.376(4) . ?
C28 C26 1.387(4) . ?
C12 C13 1.385(4) . ?
C29' C30' 1.385(5) . ?
C17' C18' 1.379(4) . ?
C17' C22' 1.400(4) . ?
C16' C15' 1.390(5) . ?
C12' C13' 1.382(4) . ?
C15' C14' 1.372(5) . ?
C8 C7 1.384(4) . ?
C22' C51' 1.377(5) . ?
C14 C13 1.370(5) . ?
C14' C13' 1.378(5) . ?
C24' C23' 1.365(4) . ?
C23' C104 1.379(5) . ?
C21' C104 1.391(4) . ?
C18' C19' 1.398(4) . ?
C19' C20' 1.373(5) . ?
C31' C30' 1.389(4) . ?
C20' C51' 1.383(5) . ?
C1'A C2'A 1.237(6) . ?
C2'A C3'A 1.332(6) . ?
C1'B C2'B 1.279(14) . ?
C2'B C3'B 1.483(16) . ?
C1A C2A 1.396(15) . ?
C3A C2A 1.422(13) . ?
C1B C2B 1.350(2) . ?
C3B C2B 1.350(2) . ?

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
C1A Pd1 C3A 69.6(4) . . ?
C1A Pd1 C2A 38.1(4) . . ?
C3A Pd1 C2A 38.6(4) . . ?
C3B Pd1 C2B 37.4(4) . . ?
C3B Pd1 C1B 65.2(11) . . ?
C2B Pd1 C1B 35.2(5) . . ?
C3B Pd1 P1 104.3(7) . . ?
C1A Pd1 P1 170.2(3) . . ?
C3A Pd1 P1 100.7(3) . . ?
C2A Pd1 P1 133.85(13) . . ?
C2B Pd1 P1 136.5(3) . . ?
C1B Pd1 P1 169.2(9) . . ?
C3B Pd1 Cl1 160.9(8) . . ?
C1A Pd1 Cl1 94.8(3) . . ?
C3A Pd1 Cl1 164.1(2) . . ?
C2A Pd1 Cl1 128.33(14) . . ?
C2B Pd1 Cl1 125.1(3) . . ?
C1B Pd1 Cl1 95.7(8) . . ?
P1 Pd1 Cl1 94.80(3) . . ?
C3'B Pd2 C1'B 74.4(5) . . ?
C1'A Pd2 C2'A 34.08(16) . . ?
C3'B Pd2 C2'B 40.5(4) . . ?
C1'B Pd2 C2'B 34.6(4) . . ?
C1'A Pd2 C3'A 65.1(3) . . ?
C2'A Pd2 C3'A 35.39(14) . . ?
C1'A Pd2 P2 99.42(18) . . ?
C3'B Pd2 P2 169.4(4) . . ?
C1'B Pd2 P2 95.9(3) . . ?
C2'A Pd2 P2 131.37(12) . . ?
C2'B Pd2 P2 129.2(2) . . ?
C3'A Pd2 P2 163.82(19) . . ?
C1'A Pd2 Cl2 163.86(18) . . ?
C3'B Pd2 Cl2 91.8(3) . . ?
C1'B Pd2 Cl2 160.1(3) . . ?
C2'A Pd2 Cl2 131.22(12) . . ?
C2'B Pd2 Cl2 128.5(2) . . ?
C3'A Pd2 Cl2 98.78(18) . . ?
P2 Pd2 Cl2 96.45(3) . . ?
C11' P2 C17' 103.72(13) . . ?
C11' P2 C6' 105.52(13) . . ?
C17' P2 C6' 103.24(13) . . ?
C11' P2 Pd2 104.08(9) . . ?
C17' P2 Pd2 122.13(10) . . ?
C6' P2 Pd2 116.41(9) . . ?
C11 P1 C17 103.49(13) . . ?
C11 P1 C6 104.83(12) . . ?
C17 P1 C6 105.89(13) . . ?
C11 P1 Pd1 112.04(9) . . ?
C17 P1 Pd1 116.83(9) . . ?
C6 P1 Pd1 112.66(9) . . ?
C4 N1 B2 126.2(2) . . ?
C4 N1 B1 140.3(2) . . ?
B2 N1 B1 92.85(19) . . ?
C29' C28' C27' 121.9(3) . . ?
C7 C6 C5 118.4(2) . . ?
C7 C6 P1 119.4(2) . . ?
C5 C6 P1 122.0(2) . . ?
C4' N2 B2 126.5(2) . . ?
C4' N2 B1 140.4(2) . . ?
B2 N2 B1 93.00(19) . . ?
C27 C31 C29 122.3(3) . . ?
C21' C26' C25' 115.9(3) . . ?
C21' C26' B2 125.8(3) . . ?
C25' C26' B2 118.3(3) . . ?
N2 C4' C5' 129.1(3) . . ?
C18 C17 C50 118.7(3) . . ?
C18 C17 P1 123.7(2) . . ?
C50 C17 P1 117.5(2) . . ?
C10' C5' C6' 118.8(3) . . ?
C10' C5' C4' 120.4(2) . . ?
C6' C5' C4' 120.7(2) . . ?
C24 C25 C23 121.8(3) . . ?
C10 C5 C6 119.0(2) . . ?
C10 C5 C4 120.1(2) . . ?
C6 C5 C4 120.5(2) . . ?
C22 C24 C25 120.2(3) . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 P1 118.1(2) . . ?
C16 C11 P1 122.6(2) . . ?
N1 C4 C5 129.0(2) . . ?
C14 C15 C16 119.3(3) . . ?
C25 C23 C20 116.5(3) . . ?
C25 C23 B1 123.8(2) . . ?
C20 C23 B1 119.7(2) . . ?
C26 C30 C29 121.3(3) . . ?
C32' C27' C28' 116.2(3) . . ?
C32' C27' B2 122.5(2) . . ?
C28' C27' B2 121.3(3) . . ?
C31 C29 C30 116.5(3) . . ?
C31 C29 B1 122.4(2) . . ?
C30 C29 B1 121.1(2) . . ?
C21 C22 C24 119.4(3) . . ?
C8 C9 C10 119.8(3) . . ?
C8' C7' C6' 121.4(3) . . ?
C9' C10' C5' 121.5(3) . . ?
C24' C25' C26' 122.7(3) . . ?
C19 C18 C17 120.0(3) . . ?
C9 C10 C5 121.2(3) . . ?
C51 C50 C17 120.8(3) . . ?
C16' C11' C12' 119.2(3) . . ?
C16' C11' P2 119.6(2) . . ?
C12' C11' P2 120.7(2) . . ?
C50 C51 C52 119.9(3) . . ?
N1 B2 N2 88.00(19) . . ?
N1 B2 C27' 114.5(2) . . ?
N2 B2 C27' 114.7(2) . . ?
N1 B2 C26' 109.9(2) . . ?
N2 B2 C26' 114.1(2) . . ?
C27' B2 C26' 113.3(2) . . ?
C7' C6' C5' 118.6(3) . . ?
C7' C6' P2 120.1(2) . . ?
C5' C6' P2 121.3(2) . . ?
C10' C9' C8' 119.2(3) . . ?
C19 C52 C51 119.9(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C20 C23 122.1(3) . . ?
C29 B1 N2 114.1(2) . . ?
C29 B1 C23 116.1(2) . . ?
N2 B1 C23 113.5(2) . . ?
C29 B1 N1 116.4(2) . . ?
N2 B1 N1 86.08(19) . . ?
C23 B1 N1 106.9(2) . . ?
C31' C32' C27' 122.6(3) . . ?
C27 C28 C26 119.5(3) . . ?
C28 C27 C31 119.7(3) . . ?
C11 C16 C15 120.9(3) . . ?
C11 C12 C13 119.7(3) . . ?
C30' C29' C28' 120.1(3) . . ?
C18' C17' C22' 119.1(3) . . ?
C18' C17' P2 120.7(2) . . ?
C22' C17' P2 120.1(2) . . ?
C11' C16' C15' 120.1(3) . . ?
C13' C12' C11' 120.5(3) . . ?
C14' C15' C16' 120.1(3) . . ?
C9 C8 C7 119.9(3) . . ?
C30 C26 C28 120.6(3) . . ?
C52 C19 C18 120.8(3) . . ?
C51' C22' C17' 120.2(3) . . ?
C8 C7 C6 121.6(3) . . ?
C13 C14 C15 119.9(3) . . ?
C15' C14' C13' 120.1(3) . . ?
C23' C24' C25' 120.3(3) . . ?
C24' C23' C104 118.9(3) . . ?
C26' C21' C104 122.0(3) . . ?
C17' C18' C19' 120.4(3) . . ?
C7' C8' C9' 120.3(3) . . ?
C20' C19' C18' 119.8(3) . . ?
C14 C13 C12 120.9(3) . . ?
C30' C31' C32' 119.4(3) . . ?
C29' C30' C31' 119.8(3) . . ?
C14' C13' C12' 119.8(3) . . ?
C19' C20' C51' 120.2(3) . . ?
C22' C51' C20' 120.3(4) . . ?
C23' C104 C21' 120.1(3) . . ?
C2'A C1'A Pd2 75.3(3) . . ?
C1'A C2'A C3'A 130.0 . . ?
C1'A C2'A Pd2 70.6(3) . . ?
C3'A C2'A Pd2 76.4(3) . . ?
C2'A C3'A Pd2 68.2(3) . . ?
C2'B C1'B Pd2 74.8(6) . . ?
C1'B C2'B C3'B 135.7(10) . . ?
C1'B C2'B Pd2 70.6(6) . . ?
C3'B C2'B Pd2 67.2(6) . . ?
C2'B C3'B Pd2 72.3(6) . . ?
C2A C1A Pd1 71.9(7) . . ?
C2A C3A Pd1 70.7(7) . . ?
C1A C2A C3A 120.1(9) . . ?
C1A C2A Pd1 70.0(7) . . ?
C3A C2A Pd1 70.7(8) . . ?
C2B C1B Pd1 66.9(17) . . ?
C2B C3B Pd1 75.9(19) . . ?
C3B C2B C1B 120(3) . . ?
C3B C2B Pd1 67(2) . . ?
C1B C2B Pd1 78(2) . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.087


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_Compound6b
_database_code_depnum_ccdc_archive 'CCDC 1886654'
loop_
_audit_author_name
_audit_author_address
'Pierre-Louis Lagueux-Tremblay'
;McGill University
Canada
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Compound6b          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This structure shows weak reflections at higher theta values. The crystallography in this manuscript is used to confirm the coordination behaviour of pyridine and phosphine-containing N-boryl imines ligands, and the data was sufficient to identify the structure of the lewis acid/base containing complex.
;
# Added during the CSD deposition process: Saturday 16 March 2019 04:27 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
bis[(allyl)chloro{?1-P-[N-(diphenylboryl)-2-di-tert-butyl-phosphanylbenzaldimine]}palladium]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H76 B2 Cl2 N2 P2 Pd2, C H Cl3'
_chemical_formula_sum            'C61 H77 B2 Cl5 N2 P2 Pd2'
_chemical_formula_weight         1311.85

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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.9999(15)
_cell_length_b                   13.3865(16)
_cell_length_c                   35.007(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6092.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.2600
_cell_measurement_theta_max      23.1709

_exptl_crystal_description       'triangular prism'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   0.6668
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51457
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         23.237
_diffrn_reflns_theta_full        23.237
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8723
_reflns_number_gt                8197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_computing_publication_material  'ShelXle (J. Appl. Cryst. 2011, 44, 1281-1284)'
_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)+(0.0246P)²+3.0285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8723
_refine_ls_number_parameters     675
_refine_ls_number_restraints     639
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.002
_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 0.28931(3) 0.50466(3) 0.94592(2) 0.01696(10) Uani 1 1 d . . . . .
Pd2 Pd 0.09102(3) 0.69002(3) 0.71258(2) 0.02176(11) Uani 1 1 d . . . . .
P2 P 0.23088(10) 0.77353(10) 0.68539(4) 0.0173(3) Uani 1 1 d . . . . .
Cl1 Cl 0.14426(9) 0.58239(9) 0.97434(4) 0.0216(3) Uani 1 1 d . . . . .
P1 P 0.41404(10) 0.61030(9) 0.97303(4) 0.0151(3) Uani 1 1 d . . . . .
Cl2 Cl 0.00332(11) 0.84021(12) 0.72548(4) 0.0389(4) Uani 1 1 d . . . . .
C12 C 0.2931(4) 0.8891(3) 0.94539(14) 0.0158(10) Uani 1 1 d . . . . .
H12A H 0.252892 0.918641 0.925744 0.019 Uiso 1 1 calc R U . . .
C11 C 0.3205(3) 0.7886(3) 0.94223(13) 0.0148(11) Uani 1 1 d . . . . .
C10 C 0.2979(3) 0.9906(4) 0.76738(14) 0.0195(11) Uani 1 1 d . . . . .
H10A H 0.299802 0.996840 0.794403 0.023 Uiso 1 1 calc R U . . .
C31 C -0.0840(4) 0.7512(4) 0.82699(15) 0.0286(13) Uani 1 1 d . . . . .
H31A H -0.130213 0.777511 0.808523 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2689(4) 0.8987(4) 0.75136(13) 0.0146(11) Uani 1 1 d . . . . .
C42 C 0.6003(4) 0.8826(4) 0.87665(15) 0.0233(12) Uani 1 1 d . . . . .
H42A H 0.638814 0.895669 0.899180 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3237(4) 1.0719(4) 0.74534(15) 0.0218(12) Uani 1 1 d . . . . .
H8A H 0.341674 1.133522 0.757033 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2392(3) 0.8165(4) 0.77712(13) 0.0152(11) Uani 1 1 d . . . . .
H2A H 0.205110 0.761755 0.765367 0.018 Uiso 1 1 calc R U . . .
C7 C 0.4086(4) 0.8049(4) 1.00228(13) 0.0171(10) Uani 1 1 d . . . . .
H7A H 0.449357 0.777154 1.022144 0.021 Uiso 1 1 calc R U . . .
N2 N 0.2531(3) 0.8090(3) 0.81318(11) 0.0136(9) Uani 1 1 d . . . . .
C41 C 0.5951(4) 0.8418(4) 0.81067(16) 0.0258(12) Uani 1 1 d . . . . .
H41A H 0.630052 0.828052 0.787421 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3225(4) 0.9470(4) 0.97621(13) 0.0172(11) Uani 1 1 d . . . . .
H6A H 0.301927 1.014920 0.978014 0.021 Uiso 1 1 calc R U . . .
C30 C 0.0213(4) 0.7598(4) 0.82157(14) 0.0211(12) Uani 1 1 d . . . . .
H30A H 0.045760 0.794550 0.799715 0.025 Uiso 1 1 calc R U . . .
N1 N 0.2736(3) 0.7703(3) 0.87431(11) 0.0130(9) Uani 1 1 d . . . . .
B2 B 0.2153(4) 0.7187(4) 0.83965(15) 0.0145(12) Uani 1 1 d . . . . .
C29 C 0.0927(4) 0.7194(3) 0.84690(13) 0.0153(11) Uani 1 1 d . . . . .
C1 C 0.2845(4) 0.7348(3) 0.90797(13) 0.0143(10) Uani 1 1 d . . . . .
H1A H 0.267527 0.666294 0.911277 0.017 Uiso 1 1 calc R U . . .
C28 C 0.4034(4) 0.5063(4) 0.80755(14) 0.0260(12) Uani 1 1 d . . . . .
H28A H 0.475353 0.498618 0.803855 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6028(4) 0.5150(4) 0.95583(15) 0.0267(13) Uani 1 1 d . . . . .
H19A H 0.559603 0.459393 0.947182 0.040 Uiso 1 1 calc R U . . .
H19B H 0.667236 0.515336 0.941297 0.040 Uiso 1 1 calc R U . . .
H19C H 0.618032 0.506938 0.983078 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3776(3) 0.7432(4) 0.97226(14) 0.0147(11) Uani 1 1 d . . . . .
C40 C 0.2568(4) 0.9698(3) 0.85919(13) 0.0153(11) Uani 1 1 d . . . . .
C46 C 0.2732(5) 0.8343(4) 0.60599(15) 0.0418(17) Uani 1 1 d . . . . .
H46A H 0.322435 0.778901 0.604941 0.063 Uiso 1 1 calc R U . . .
H46B H 0.242438 0.844009 0.580703 0.063 Uiso 1 1 calc R U . . .
H46C H 0.308872 0.895450 0.613783 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4335(4) 0.8650(3) 0.84490(14) 0.0147(11) Uani 1 1 d . . . . .
C4 C 0.2667(3) 0.8893(3) 0.71106(14) 0.0163(11) Uani 1 1 d . . . . .
C3 C 0.3823(4) 0.9043(4) 1.00418(14) 0.0181(12) Uani 1 1 d . . . . .
H3A H 0.405663 0.943708 1.025007 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4249(4) 0.5708(4) 1.02513(14) 0.0198(12) Uani 1 1 d . . . . .
C27 C -0.1220(4) 0.7041(4) 0.85940(15) 0.0240(13) Uani 1 1 d . . . . .
H27A H -0.193984 0.699205 0.863585 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6499(4) 0.8606(4) 0.84339(16) 0.0251(13) Uani 1 1 d . . . . .
H38A H 0.722911 0.858335 0.842852 0.030 Uiso 1 1 calc R U . . .
C50 C 0.3231(4) 1.0631(4) 0.70610(15) 0.0221(12) Uani 1 1 d . . . . .
H50A H 0.340642 1.118554 0.690474 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3642(4) 0.5960(4) 0.82054(15) 0.0219(12) Uani 1 1 d . . . . .
H26A H 0.410597 0.649269 0.825522 0.026 Uiso 1 1 calc R U . . .
C25 C 0.0512(4) 0.6721(4) 0.87937(14) 0.0192(12) Uani 1 1 d . . . . .
H25A H 0.096616 0.644393 0.897781 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4203(4) 0.4561(4) 1.02486(15) 0.0271(13) Uani 1 1 d . . . . .
H17A H 0.479182 0.429704 1.010612 0.041 Uiso 1 1 calc R U . . .
H17B H 0.422417 0.431215 1.051173 0.041 Uiso 1 1 calc R U . . .
H17C H 0.356292 0.434351 1.012632 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3121(4) 1.0575(4) 0.86310(15) 0.0233(13) Uani 1 1 d . . . . .
H37A H 0.384585 1.055172 0.859862 0.028 Uiso 1 1 calc R U . . .
C45 C 0.1296(5) 0.7175(4) 0.62012(15) 0.0405(17) Uani 1 1 d . . . . .
H45A H 0.176840 0.660651 0.618519 0.061 Uiso 1 1 calc R U . . .
H45B H 0.073076 0.701313 0.637579 0.061 Uiso 1 1 calc R U . . .
H45C H 0.101752 0.732030 0.594702 0.061 Uiso 1 1 calc R U . . .
C44 C 0.1880(4) 0.8098(4) 0.63517(14) 0.0299(13) Uani 1 1 d . . . . .
C16 C 0.5236(4) 0.6019(4) 1.04659(15) 0.0244(13) Uani 1 1 d . . . . .
H16A H 0.583954 0.578369 1.032446 0.037 Uiso 1 1 calc R U . . .
H16B H 0.526024 0.674817 1.048781 0.037 Uiso 1 1 calc R U . . .
H16C H 0.523376 0.572135 1.072171 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1617(4) 1.1523(4) 0.87755(17) 0.0330(15) Uani 1 1 d . . . . .
H36A H 0.129690 1.213861 0.883933 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2594(4) 0.6117(4) 0.82665(13) 0.0154(11) Uani 1 1 d . . . . .
C35 C 0.1502(4) 0.9768(4) 0.86498(14) 0.0181(12) Uani 1 1 d . . . . .
H35A H 0.108870 0.918673 0.862463 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3318(4) 0.6081(4) 1.04761(15) 0.0271(13) Uani 1 1 d . . . . .
H15A H 0.332386 0.681312 1.048338 0.041 Uiso 1 1 calc R U . . .
H15B H 0.268521 0.585066 1.035192 0.041 Uiso 1 1 calc R U . . .
H15C H 0.334646 0.581930 1.073733 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0540(4) 0.6648(4) 0.88527(14) 0.0227(13) Uani 1 1 d . . . . .
H23A H -0.079237 0.632233 0.907482 0.027 Uiso 1 1 calc R U . . .
C34 C 0.1041(4) 1.0668(4) 0.87427(15) 0.0273(13) Uani 1 1 d . . . . .
H34A H 0.031922 1.069347 0.878426 0.033 Uiso 1 1 calc R U . . .
C51 C 0.2971(4) 0.9734(3) 0.68987(14) 0.0213(12) Uani 1 1 d . . . . .
H51A H 0.299732 0.967762 0.662835 0.026 Uiso 1 1 calc R U . . .
C22 C 0.1957(4) 0.5303(4) 0.81956(15) 0.0255(13) Uani 1 1 d . . . . .
H22A H 0.124005 0.537017 0.824073 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3371(4) 0.4276(4) 0.79994(16) 0.0315(14) Uani 1 1 d . . . . .
H21A H 0.363296 0.366077 0.790545 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2668(4) 1.1482(4) 0.87148(17) 0.0341(15) Uani 1 1 d . . . . .
H33A H 0.307379 1.207149 0.873050 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4930(4) 0.8860(4) 0.87761(14) 0.0212(12) Uani 1 1 d . . . . .
H32A H 0.459338 0.902866 0.900819 0.025 Uiso 1 1 calc R U . . .
B1 B 0.3093(4) 0.8643(4) 0.84842(16) 0.0161(13) Uani 1 1 d . . . . .
C20 C 0.2330(4) 0.4392(4) 0.80608(17) 0.0342(16) Uani 1 1 d . . . . .
H20A H 0.187078 0.385554 0.801169 0.041 Uiso 1 1 calc R U . . .
C61 C 0.3579(4) 0.7050(4) 0.68361(16) 0.0269(13) Uani 1 1 d . . . . .
C55 C 0.5459(4) 0.6136(4) 0.94949(15) 0.0194(11) Uani 1 1 d . . . . .
C65 C 0.6122(4) 0.7010(4) 0.96283(15) 0.0240(12) Uani 1 1 d . . . . .
H65A H 0.575125 0.763746 0.958647 0.036 Uiso 1 1 calc R U . . .
H65B H 0.627481 0.693431 0.990093 0.036 Uiso 1 1 calc R U . . .
H65C H 0.676685 0.701828 0.948312 0.036 Uiso 1 1 calc R U . . .
C60 C 0.3772(4) 0.6627(4) 0.72390(16) 0.0347(15) Uani 1 1 d . . . . .
H60A H 0.319588 0.619718 0.731314 0.052 Uiso 1 1 calc R U . . .
H60B H 0.440980 0.623654 0.723868 0.052 Uiso 1 1 calc R U . . .
H60C H 0.383451 0.717916 0.742148 0.052 Uiso 1 1 calc R U . . .
C63 C 0.4874(4) 0.8430(3) 0.81173(15) 0.0190(12) Uani 1 1 d . . . . .
H63A H 0.450164 0.828233 0.789076 0.023 Uiso 1 1 calc R U . . .
C64 C 0.5261(4) 0.6266(4) 0.90645(14) 0.0221(12) Uani 1 1 d . . . . .
H64A H 0.483508 0.571256 0.897185 0.033 Uiso 1 1 calc R U . . .
H64B H 0.490236 0.689960 0.901998 0.033 Uiso 1 1 calc R U . . .
H64C H 0.591810 0.626894 0.892752 0.033 Uiso 1 1 calc R U . . .
C59 C 0.4497(5) 0.7714(5) 0.6734(2) 0.0469(18) Uani 1 1 d . . . . .
H59A H 0.452945 0.827931 0.691137 0.070 Uiso 1 1 calc R U . . .
H59B H 0.513296 0.732446 0.675188 0.070 Uiso 1 1 calc R U . . .
H59C H 0.441580 0.796466 0.647237 0.070 Uiso 1 1 calc R U . . .
C62 C 0.1106(5) 0.8957(4) 0.63704(17) 0.0403(16) Uani 1 1 d . . . . .
H62A H 0.145054 0.955938 0.646520 0.061 Uiso 1 1 calc R U . . .
H62B H 0.082986 0.908497 0.611456 0.061 Uiso 1 1 calc R U . . .
H62C H 0.054311 0.877780 0.654334 0.061 Uiso 1 1 calc R U . . .
C58 C 0.3526(5) 0.6167(4) 0.65588(17) 0.0338(15) Uani 1 1 d . . . . .
H58A H 0.293790 0.574211 0.662475 0.051 Uiso 1 1 calc R U . . .
H58B H 0.344452 0.641618 0.629741 0.051 Uiso 1 1 calc R U . . .
H58C H 0.416168 0.577599 0.657693 0.051 Uiso 1 1 calc R U . . .
Cl3 Cl 0.44797(13) 0.17953(12) 1.01569(5) 0.0467(4) Uani 1 1 d . . . . .
Cl4 Cl 0.50481(16) 0.12478(14) 0.93928(5) 0.0628(6) Uani 1 1 d . . . . .
Cl5 Cl 0.65043(14) 0.22717(14) 0.98755(5) 0.0555(5) Uani 1 1 d . . . . .
C66 C 0.5493(5) 0.1396(4) 0.98597(16) 0.0347(15) Uani 1 1 d . . . . .
H66A H 0.575276 0.073843 0.995471 0.042 Uiso 1 1 calc R U . . .
C54A C 0.1866(14) 0.3984(17) 0.9172(7) 0.021(3) Uani 0.572(14) 1 d . U P A 1
H54A H 0.128882 0.371410 0.932566 0.026 Uiso 0.572(14) 1 calc R U P A 1
H54B H 0.167870 0.413565 0.890451 0.026 Uiso 0.572(14) 1 calc R U P A 1
C56A C 0.3725(13) 0.4043(11) 0.9098(3) 0.021(3) Uani 0.572(14) 1 d . . P A 1
H56A H 0.374022 0.420787 0.882269 0.026 Uiso 0.572(14) 1 calc R U P A 1
H56B H 0.439071 0.379477 0.919742 0.026 Uiso 0.572(14) 1 calc R U P A 1
C53A C 0.2833(7) 0.3558(7) 0.9234(3) 0.021(3) Uani 0.572(14) 1 d . . P A 1
H53A H 0.290163 0.297477 0.941042 0.026 Uiso 0.572(14) 1 calc R U P A 1
C54B C 0.203(2) 0.391(2) 0.9163(9) 0.025(4) Uani 0.428(14) 1 d . . P A 2
H54C H 0.194798 0.326119 0.929738 0.029 Uiso 0.428(14) 1 calc R U P A 2
H54D H 0.139440 0.413037 0.903142 0.029 Uiso 0.428(14) 1 calc R U P A 2
C56B C 0.3831(17) 0.3942(16) 0.9186(5) 0.025(4) Uani 0.428(14) 1 d . U P A 2
H56C H 0.447158 0.418450 0.906427 0.029 Uiso 0.428(14) 1 calc R U P A 2
H56D H 0.391817 0.330208 0.932383 0.029 Uiso 0.428(14) 1 calc R U P A 2
C53B C 0.2926(11) 0.4049(9) 0.8973(4) 0.025(4) Uani 0.428(14) 1 d . . P A 2
H53B H 0.293789 0.431071 0.870563 0.029 Uiso 0.428(14) 1 calc R U P A 2
C1A C 0.1130(12) 0.5345(13) 0.7039(5) 0.044(2) Uani 0.583(15) 1 d . . P B 1
H1A1 H 0.084182 0.505963 0.680102 0.053 Uiso 0.583(15) 1 calc R U P B 1
H1A2 H 0.181215 0.507150 0.710802 0.053 Uiso 0.583(15) 1 calc R U P B 1
C2A C 0.0443(10) 0.5503(10) 0.7337(5) 0.044(2) Uani 0.583(15) 1 d . . P B 1
H2A1 H 0.063316 0.529972 0.760287 0.053 Uiso 0.583(15) 1 calc R U P B 1
C3A C -0.0449(9) 0.6033(10) 0.7273(5) 0.043(4) Uani 0.583(15) 1 d . . P B 1
H3A1 H -0.083943 0.624988 0.750161 0.052 Uiso 0.583(15) 1 calc R U P B 1
H3A2 H -0.088858 0.580751 0.705921 0.052 Uiso 0.583(15) 1 calc R U P B 1
C1B C -0.0146(19) 0.5935(14) 0.7424(5) 0.044(2) Uani 0.417(15) 1 d D . P B 2
H1B1 H 0.001634 0.580106 0.769544 0.053 Uiso 0.417(15) 1 calc R U P B 2
H1B2 H -0.088579 0.606322 0.737893 0.053 Uiso 0.417(15) 1 calc R U P B 2
C2B C 0.1399(10) 0.5362(19) 0.7137(8) 0.044(2) Uani 0.417(15) 1 d D . P B 2
H2B1 H 0.168928 0.509527 0.689650 0.053 Uiso 0.417(15) 1 calc R U P B 2
H2B2 H 0.178540 0.514795 0.736674 0.053 Uiso 0.417(15) 1 calc R U P B 2
C3B C 0.0325(10) 0.5347(12) 0.7168(6) 0.044(2) Uani 0.417(15) 1 d D . P B 2
H3B H -0.008676 0.507042 0.695097 0.053 Uiso 0.417(15) 1 calc R U P B 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
Pd1 C56A 2.138(16) . ?
Pd1 C56B 2.14(2) . ?
Pd1 C53A 2.145(8) . ?
Pd1 C54B 2.16(3) . ?
Pd1 C53B 2.163(11) . ?
Pd1 C54A 2.19(2) . ?
Pd1 P1 2.3517(14) . ?
Pd1 Cl1 2.3724(13) . ?
Pd2 C2A 2.101(13) . ?
Pd2 C1A 2.123(18) . ?
Pd2 C1B 2.15(2) . ?
Pd2 C2B 2.16(3) . ?
Pd2 C3A 2.176(12) . ?
Pd2 C3B 2.218(16) . ?
Pd2 P2 2.3369(14) . ?
Pd2 Cl2 2.3549(15) . ?
P2 C4 1.851(5) . ?
P2 C61 1.889(5) . ?
P2 C44 1.907(5) . ?
P1 C5 1.841(5) . ?
P1 C55 1.903(5) . ?
P1 C18 1.904(5) . ?
C12 C6 1.382(7) . ?
C12 C11 1.396(6) . ?
C11 C5 1.423(6) . ?
C11 C1 1.476(6) . ?
C10 C8 1.376(7) . ?
C10 C9 1.403(7) . ?
C31 C30 1.388(7) . ?
C31 C27 1.389(7) . ?
C9 C4 1.417(7) . ?
C9 C2 1.474(7) . ?
C42 C38 1.363(7) . ?
C42 C32 1.396(7) . ?
C8 C50 1.379(7) . ?
C2 N2 1.279(6) . ?
C7 C3 1.375(7) . ?
C7 C5 1.396(6) . ?
N2 B2 1.600(7) . ?
N2 B1 1.613(7) . ?
C41 C38 1.372(7) . ?
C41 C63 1.401(7) . ?
C6 C3 1.375(7) . ?
C30 C29 1.392(7) . ?
N1 C1 1.278(6) . ?
N1 B2 1.589(6) . ?
N1 B1 1.618(7) . ?
B2 C24 1.609(7) . ?
B2 C29 1.614(8) . ?
C29 C25 1.409(7) . ?
C28 C26 1.381(7) . ?
C28 C21 1.387(7) . ?
C19 C55 1.530(7) . ?
C40 C37 1.383(7) . ?
C40 C35 1.404(7) . ?
C40 B1 1.613(7) . ?
C46 C44 1.542(8) . ?
C39 C63 1.388(7) . ?
C39 C32 1.410(7) . ?
C39 B1 1.620(7) . ?
C4 C51 1.405(7) . ?
C18 C15 1.528(7) . ?
C18 C17 1.537(7) . ?
C18 C16 1.543(7) . ?
C27 C23 1.370(7) . ?
C50 C51 1.371(7) . ?
C26 C24 1.395(7) . ?
C25 C23 1.386(7) . ?
C37 C33 1.382(7) . ?
C45 C44 1.542(7) . ?
C44 C62 1.529(8) . ?
C36 C34 1.374(7) . ?
C36 C33 1.384(8) . ?
C24 C22 1.391(7) . ?
C35 C34 1.384(7) . ?
C22 C20 1.394(7) . ?
C21 C20 1.379(7) . ?
C61 C59 1.531(7) . ?
C61 C58 1.532(7) . ?
C61 C60 1.540(8) . ?
C55 C65 1.526(7) . ?
C55 C64 1.539(7) . ?
Cl3 C66 1.762(6) . ?
Cl4 C66 1.745(6) . ?
Cl5 C66 1.762(6) . ?
C54A C53A 1.40(2) . ?
C56A C53A 1.411(19) . ?
C54B C53B 1.36(3) . ?
C56B C53B 1.40(2) . ?
C1A C2A 1.39(2) . ?
C2A C3A 1.378(18) . ?
C1B C3B 1.341(3) . ?
C2B C3B 1.400(3) . ?

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
C56A Pd1 C53A 38.5(5) . . ?
C56B Pd1 C54B 66.1(8) . . ?
C56B Pd1 C53B 37.9(6) . . ?
C54B Pd1 C53B 36.6(8) . . ?
C56A Pd1 C54A 68.3(6) . . ?
C53A Pd1 C54A 37.5(5) . . ?
C56A Pd1 P1 105.5(5) . . ?
C56B Pd1 P1 101.7(6) . . ?
C53A Pd1 P1 137.1(3) . . ?
C54B Pd1 P1 167.8(6) . . ?
C53B Pd1 P1 132.5(4) . . ?
C54A Pd1 P1 173.8(4) . . ?
C56A Pd1 Cl1 157.7(4) . . ?
C56B Pd1 Cl1 160.5(6) . . ?
C53A Pd1 Cl1 122.2(3) . . ?
C54B Pd1 Cl1 95.5(6) . . ?
C53B Pd1 Cl1 128.0(4) . . ?
C54A Pd1 Cl1 89.6(4) . . ?
P1 Pd1 Cl1 96.60(5) . . ?
C2A Pd2 C1A 38.4(5) . . ?
C1B Pd2 C2B 66.8(8) . . ?
C2A Pd2 C3A 37.5(5) . . ?
C1A Pd2 C3A 67.7(6) . . ?
C1B Pd2 C3B 35.7(2) . . ?
C2B Pd2 C3B 37.3(2) . . ?
C2A Pd2 P2 142.6(4) . . ?
C1A Pd2 P2 107.8(4) . . ?
C1B Pd2 P2 168.5(7) . . ?
C2B Pd2 P2 103.6(5) . . ?
C3A Pd2 P2 169.6(4) . . ?
C3B Pd2 P2 137.9(4) . . ?
C2A Pd2 Cl2 123.5(4) . . ?
C1A Pd2 Cl2 158.4(4) . . ?
C1B Pd2 Cl2 96.3(5) . . ?
C2B Pd2 Cl2 162.7(6) . . ?
C3A Pd2 Cl2 91.0(3) . . ?
C3B Pd2 Cl2 128.4(3) . . ?
P2 Pd2 Cl2 92.66(5) . . ?
C4 P2 C61 101.7(2) . . ?
C4 P2 C44 107.9(2) . . ?
C61 P2 C44 110.4(3) . . ?
C4 P2 Pd2 113.49(16) . . ?
C61 P2 Pd2 117.45(18) . . ?
C44 P2 Pd2 105.64(17) . . ?
C5 P1 C55 101.7(2) . . ?
C5 P1 C18 107.5(2) . . ?
C55 P1 C18 110.8(2) . . ?
C5 P1 Pd1 113.43(16) . . ?
C55 P1 Pd1 117.42(16) . . ?
C18 P1 Pd1 105.72(16) . . ?
C6 C12 C11 122.1(5) . . ?
C12 C11 C5 119.1(4) . . ?
C12 C11 C1 117.0(4) . . ?
C5 C11 C1 123.8(4) . . ?
C8 C10 C9 122.3(5) . . ?
C30 C31 C27 120.0(5) . . ?
C10 C9 C4 118.8(4) . . ?
C10 C9 C2 118.7(4) . . ?
C4 C9 C2 122.5(4) . . ?
C38 C42 C32 120.0(5) . . ?
C10 C8 C50 119.3(5) . . ?
N2 C2 C9 128.7(5) . . ?
C3 C7 C5 122.5(5) . . ?
C2 N2 B2 126.0(4) . . ?
C2 N2 B1 141.5(4) . . ?
B2 N2 B1 92.4(3) . . ?
C38 C41 C63 119.6(5) . . ?
C3 C6 C12 118.6(5) . . ?
C31 C30 C29 122.6(5) . . ?
C1 N1 B2 126.5(4) . . ?
C1 N1 B1 140.7(4) . . ?
B2 N1 B1 92.7(3) . . ?
N1 B2 N2 88.1(3) . . ?
N1 B2 C24 115.6(4) . . ?
N2 B2 C24 113.5(4) . . ?
N1 B2 C29 110.4(4) . . ?
N2 B2 C29 113.0(4) . . ?
C24 B2 C29 113.7(4) . . ?
C30 C29 C25 115.7(5) . . ?
C30 C29 B2 124.0(4) . . ?
C25 C29 B2 120.2(4) . . ?
N1 C1 C11 127.0(4) . . ?
C26 C28 C21 119.6(5) . . ?
C7 C5 C11 117.0(4) . . ?
C7 C5 P1 119.1(4) . . ?
C11 C5 P1 123.9(4) . . ?
C37 C40 C35 116.2(5) . . ?
C37 C40 B1 123.1(4) . . ?
C35 C40 B1 120.7(4) . . ?
C63 C39 C32 116.4(4) . . ?
C63 C39 B1 124.4(4) . . ?
C32 C39 B1 119.1(4) . . ?
C51 C4 C9 116.7(4) . . ?
C51 C4 P2 119.0(4) . . ?
C9 C4 P2 124.3(4) . . ?
C6 C3 C7 120.6(5) . . ?
C15 C18 C17 107.4(5) . . ?
C15 C18 C16 108.7(4) . . ?
C17 C18 C16 107.7(4) . . ?
C15 C18 P1 110.1(3) . . ?
C17 C18 P1 105.6(3) . . ?
C16 C18 P1 117.0(4) . . ?
C23 C27 C31 119.0(5) . . ?
C42 C38 C41 120.5(5) . . ?
C51 C50 C8 119.3(5) . . ?
C28 C26 C24 122.8(5) . . ?
C23 C25 C29 122.0(5) . . ?
C33 C37 C40 123.1(5) . . ?
C62 C44 C45 107.1(5) . . ?
C62 C44 C46 109.9(5) . . ?
C45 C44 C46 107.3(4) . . ?
C62 C44 P2 110.1(4) . . ?
C45 C44 P2 104.8(4) . . ?
C46 C44 P2 117.0(4) . . ?
C34 C36 C33 119.6(5) . . ?
C22 C24 C26 115.8(5) . . ?
C22 C24 B2 122.4(4) . . ?
C26 C24 B2 121.7(5) . . ?
C34 C35 C40 121.4(5) . . ?
C27 C23 C25 120.7(5) . . ?
C36 C34 C35 120.6(5) . . ?
C50 C51 C4 123.5(5) . . ?
C24 C22 C20 122.6(5) . . ?
C20 C21 C28 119.6(5) . . ?
C37 C33 C36 119.2(5) . . ?
C42 C32 C39 121.5(5) . . ?
C40 B1 N2 112.9(4) . . ?
C40 B1 N1 115.4(4) . . ?
N2 B1 N1 86.7(3) . . ?
C40 B1 C39 115.7(4) . . ?
N2 B1 C39 113.3(4) . . ?
N1 B1 C39 109.4(4) . . ?
C21 C20 C22 119.5(5) . . ?
C59 C61 C58 109.6(4) . . ?
C59 C61 C60 107.5(5) . . ?
C58 C61 C60 107.7(5) . . ?
C59 C61 P2 114.0(4) . . ?
C58 C61 P2 110.9(4) . . ?
C60 C61 P2 106.9(4) . . ?
C65 C55 C19 110.1(4) . . ?
C65 C55 C64 107.9(4) . . ?
C19 C55 C64 108.7(4) . . ?
C65 C55 P1 113.2(3) . . ?
C19 C55 P1 110.6(4) . . ?
C64 C55 P1 106.0(3) . . ?
C39 C63 C41 121.9(5) . . ?
Cl4 C66 Cl3 109.9(3) . . ?
Cl4 C66 Cl5 110.6(3) . . ?
Cl3 C66 Cl5 109.7(3) . . ?
C53A C54A Pd1 69.3(9) . . ?
C53A C56A Pd1 71.1(7) . . ?
C54A C53A C56A 120.0(15) . . ?
C54A C53A Pd1 73.1(9) . . ?
C56A C53A Pd1 70.5(7) . . ?
C53B C54B Pd1 71.8(14) . . ?
C53B C56B Pd1 71.8(10) . . ?
C54B C53B C56B 116.6(17) . . ?
C54B C53B Pd1 71.5(13) . . ?
C56B C53B Pd1 70.2(10) . . ?
C2A C1A Pd2 69.9(10) . . ?
C3A C2A C1A 120(2) . . ?
C3A C2A Pd2 74.2(8) . . ?
C1A C2A Pd2 71.7(10) . . ?
C2A C3A Pd2 68.3(7) . . ?
C3B C1B Pd2 74.8(11) . . ?
C3B C2B Pd2 73.8(14) . . ?
C1B C3B C2B 120(2) . . ?
C1B C3B Pd2 69.6(12) . . ?
C2B C3B Pd2 68.9(14) . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.053


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
