# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_tcmodal_pd
_database_code_depnum_ccdc_archive 'CCDC 1414327'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H32 Cl N2 P2 Pd, C7 H5 N, Cl'
_chemical_formula_sum            'C44 H37 Cl2 N3 P2 Pd'
_chemical_formula_weight         847.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.635(1)
_cell_length_b                   18.324(1)
_cell_length_c                   23.370(1)
_cell_angle_alpha                90
_cell_angle_beta                 108.913(3)
_cell_angle_gamma                90
_cell_volume                     3903.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7019
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.919431
_exptl_absorpt_correction_T_max  1.18057
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32353
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8915
_reflns_number_gt                7573
_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       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0061P)²+7.1699P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8915
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.11809(2) -0.33734(2) -0.09316(2) 0.02026(6) Uani 1 1 d . . . . .
Cl1 Cl 0.08380(9) -0.27305(4) -0.18096(3) 0.03576(17) Uani 1 1 d . . . . .
P1 P 0.00558(8) -0.18499(4) -0.04171(3) 0.02185(14) Uani 1 1 d . . . . .
P2 P 0.24143(8) -0.42535(4) -0.11999(3) 0.02096(14) Uani 1 1 d . . . . .
N1 N 0.0087(3) -0.27215(12) -0.04680(10) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.1436(2) -0.39963(12) -0.02028(9) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.0563(3) -0.38403(14) 0.01297(12) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.0580(3) -0.42818(15) 0.06146(12) 0.0261(6) Uani 1 1 d . . . . .
H2 H -0.0033 -0.4173 0.0850 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1492(3) -0.48770(16) 0.07502(12) 0.0263(6) Uani 1 1 d . . . . .
H3 H 0.1500 -0.5186 0.1078 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2405(3) -0.50317(15) 0.04104(11) 0.0243(6) Uani 1 1 d . . . . .
H4 H 0.3047 -0.5440 0.0506 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2359(3) -0.45789(14) -0.00687(11) 0.0208(5) Uani 1 1 d . . . . .
C6 C -0.0437(3) -0.31993(15) -0.00737(13) 0.0281(6) Uani 1 1 d . . . . .
H6A H -0.1440 -0.3372 -0.0297 0.034 Uiso 1 1 calc R U . . .
H6B H -0.0476 -0.2920 0.0283 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3302(3) -0.46767(14) -0.04601(11) 0.0220(5) Uani 1 1 d . . . . .
H7A H 0.3455 -0.5203 -0.0513 0.026 Uiso 1 1 calc R U . . .
H7B H 0.4272 -0.4448 -0.0265 0.026 Uiso 1 1 calc R U . . .
C8 C -0.0155(3) -0.15710(15) 0.02898(12) 0.0270(6) Uani 1 1 d . . . . .
C9 C 0.0967(4) -0.12410(18) 0.07422(14) 0.0392(7) Uani 1 1 d . . . . .
H9 H 0.1868 -0.1126 0.0679 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0761(5) -0.1078(2) 0.12941(16) 0.0570(11) Uani 1 1 d . . . . .
H10 H 0.1515 -0.0842 0.1605 0.068 Uiso 1 1 calc R U . . .
C11 C -0.0540(5) -0.1262(2) 0.13853(17) 0.0567(11) Uani 1 1 d . . . . .
H11 H -0.0667 -0.1161 0.1764 0.068 Uiso 1 1 calc R U . . .
C12 C -0.1643(5) -0.1586(2) 0.09406(18) 0.0536(10) Uani 1 1 d . . . . .
H12 H -0.2533 -0.1709 0.1009 0.064 Uiso 1 1 calc R U . . .
C13 C -0.1469(4) -0.17351(18) 0.03915(15) 0.0392(8) Uani 1 1 d . . . . .
H13 H -0.2251 -0.1952 0.0079 0.047 Uiso 1 1 calc R U . . .
C14 C -0.1438(3) -0.14063(16) -0.09896(13) 0.0277(6) Uani 1 1 d . . . . .
C15 C -0.2058(4) -0.07624(19) -0.08657(17) 0.0442(8) Uani 1 1 d . . . . .
H15 H -0.1666 -0.0536 -0.0481 0.053 Uiso 1 1 calc R U . . .
C16 C -0.3248(4) -0.0453(2) -0.13047(19) 0.0553(10) Uani 1 1 d . . . . .
H16 H -0.3669 -0.0013 -0.1223 0.066 Uiso 1 1 calc R U . . .
C17 C -0.3817(4) -0.0788(2) -0.18601(17) 0.0522(10) Uani 1 1 d . . . . .
H17 H -0.4652 -0.0584 -0.2155 0.063 Uiso 1 1 calc R U . . .
C18 C -0.3196(4) -0.1414(2) -0.19951(15) 0.0451(9) Uani 1 1 d . . . . .
H18 H -0.3585 -0.1634 -0.2383 0.054 Uiso 1 1 calc R U . . .
C19 C -0.1995(3) -0.17223(18) -0.15584(13) 0.0333(7) Uani 1 1 d . . . . .
H19 H -0.1553 -0.2151 -0.1650 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1745(3) -0.14806(15) -0.04550(12) 0.0259(6) Uani 1 1 d . . . . .
C21 C 0.1814(4) -0.07906(17) -0.06969(15) 0.0372(7) Uani 1 1 d . . . . .
H21 H 0.0941 -0.0519 -0.0876 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3159(4) -0.0504(2) -0.06743(19) 0.0531(10) Uani 1 1 d . . . . .
H22 H 0.3212 -0.0034 -0.0837 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4425(4) -0.0904(2) -0.0415(2) 0.0582(11) Uani 1 1 d . . . . .
H23 H 0.5347 -0.0705 -0.0399 0.070 Uiso 1 1 calc R U . . .
C24 C 0.4360(4) -0.1591(2) -0.01792(17) 0.0461(8) Uani 1 1 d . . . . .
H24 H 0.5235 -0.1864 -0.0006 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3028(3) -0.18775(17) -0.01963(14) 0.0314(6) Uani 1 1 d . . . . .
H25 H 0.2983 -0.2347 -0.0031 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3919(3) -0.40213(15) -0.14668(12) 0.0240(6) Uani 1 1 d . . . . .
C27 C 0.4427(3) -0.44884(16) -0.18253(12) 0.0279(6) Uani 1 1 d . . . . .
H27 H 0.3912 -0.4926 -0.1979 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5695(3) -0.43100(17) -0.19574(14) 0.0338(7) Uani 1 1 d . . . . .
H28 H 0.6041 -0.4625 -0.2204 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6448(3) -0.36793(18) -0.17322(14) 0.0368(7) Uani 1 1 d . . . . .
H29 H 0.7317 -0.3563 -0.1821 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5948(3) -0.32140(18) -0.13769(14) 0.0356(7) Uani 1 1 d . . . . .
H30 H 0.6471 -0.2779 -0.1223 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4687(3) -0.33810(16) -0.12442(12) 0.0298(6) Uani 1 1 d . . . . .
H31 H 0.4343 -0.3059 -0.1001 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1280(3) -0.49239(15) -0.17083(12) 0.0231(5) Uani 1 1 d . . . . .
C33 C 0.0001(3) -0.46878(16) -0.21480(12) 0.0311(6) Uani 1 1 d . . . . .
H33 H -0.0277 -0.4189 -0.2162 0.037 Uiso 1 1 calc R U . . .
C34 C -0.0867(4) -0.51761(18) -0.25647(14) 0.0391(7) Uani 1 1 d . . . . .
H34 H -0.1742 -0.5014 -0.2862 0.047 Uiso 1 1 calc R U . . .
C35 C -0.0452(4) -0.59025(18) -0.25449(14) 0.0376(7) Uani 1 1 d . . . . .
H35 H -0.1023 -0.6234 -0.2840 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0786(4) -0.61458(17) -0.20990(14) 0.0352(7) Uani 1 1 d . . . . .
H36 H 0.1040 -0.6648 -0.2079 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1665(3) -0.56617(15) -0.16787(13) 0.0294(6) Uani 1 1 d . . . . .
H37 H 0.2520 -0.5831 -0.1374 0.035 Uiso 1 1 calc R U . . .
N3 N 0.5860(4) -0.40504(17) -0.33870(15) 0.0509(8) Uani 1 1 d . . . . .
C38 C 0.5284(4) -0.35192(19) -0.33402(15) 0.0386(8) Uani 1 1 d . . . . .
C39 C 0.4550(3) -0.28477(18) -0.32861(13) 0.0330(7) Uani 1 1 d . . . . .
C40 C 0.4695(3) -0.22388(18) -0.36221(13) 0.0355(7) Uani 1 1 d . . . . .
H40 H 0.5272 -0.2263 -0.3883 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3987(4) -0.1603(2) -0.35681(14) 0.0415(8) Uani 1 1 d . . . . .
H41 H 0.4075 -0.1185 -0.3794 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3146(4) -0.1569(2) -0.31858(15) 0.0447(8) Uani 1 1 d . . . . .
H42 H 0.2657 -0.1128 -0.3154 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3014(4) -0.2169(2) -0.28512(15) 0.0437(8) Uani 1 1 d . . . . .
H43 H 0.2444 -0.2140 -0.2588 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3712(4) -0.28118(19) -0.28996(14) 0.0386(7) Uani 1 1 d . . . . .
H44 H 0.3623 -0.3227 -0.2671 0.046 Uiso 1 1 calc R U . . .
Cl2 Cl -0.38384(8) -0.15870(4) -0.47040(3) 0.03084(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 1.998(2) . ?
Pd1 N1 2.110(2) . ?
Pd1 P2 2.2112(7) . ?
Pd1 Cl1 2.2953(7) . ?
P1 N1 1.603(2) . ?
P1 C20 1.791(3) . ?
P1 C8 1.803(3) . ?
P1 C14 1.809(3) . ?
P2 C26 1.805(3) . ?
P2 C32 1.809(3) . ?
P2 C7 1.834(3) . ?
N1 C6 1.474(3) . ?
N2 C1 1.348(3) . ?
N2 C5 1.359(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.495(4) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C7 1.494(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.382(4) . ?
C8 C13 1.395(4) . ?
C9 C10 1.399(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.392(4) . ?
C20 C21 1.395(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 C31 1.395(4) . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.393(4) . ?
C32 C37 1.398(4) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N3 C38 1.143(4) . ?
C38 C39 1.445(5) . ?
C39 C44 1.394(4) . ?
C39 C40 1.397(4) . ?
C40 C41 1.376(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

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
N2 Pd1 N1 80.20(9) . . ?
N2 Pd1 P2 84.04(6) . . ?
N1 Pd1 P2 164.23(6) . . ?
N2 Pd1 Cl1 175.95(6) . . ?
N1 Pd1 Cl1 102.56(6) . . ?
P2 Pd1 Cl1 93.19(3) . . ?
N1 P1 C20 109.50(12) . . ?
N1 P1 C8 111.16(12) . . ?
C20 P1 C8 108.19(13) . . ?
N1 P1 C14 114.99(13) . . ?
C20 P1 C14 108.14(13) . . ?
C8 P1 C14 104.57(13) . . ?
C26 P2 C32 108.36(12) . . ?
C26 P2 C7 104.13(12) . . ?
C32 P2 C7 109.26(12) . . ?
C26 P2 Pd1 119.46(9) . . ?
C32 P2 Pd1 114.55(9) . . ?
C7 P2 Pd1 99.81(9) . . ?
C6 N1 P1 121.82(18) . . ?
C6 N1 Pd1 108.30(16) . . ?
P1 N1 Pd1 128.81(12) . . ?
C1 N2 C5 121.2(2) . . ?
C1 N2 Pd1 116.28(18) . . ?
C5 N2 Pd1 122.39(17) . . ?
N2 C1 C2 120.1(3) . . ?
N2 C1 C6 116.2(2) . . ?
C2 C1 C6 123.6(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N2 C5 C4 120.3(2) . . ?
N2 C5 C7 115.8(2) . . ?
C4 C5 C7 123.9(2) . . ?
N1 C6 C1 110.5(2) . . ?
N1 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C5 C7 P2 109.64(18) . . ?
C5 C7 H7A 109.7 . . ?
P2 C7 H7A 109.7 . . ?
C5 C7 H7B 109.7 . . ?
P2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 P1 122.2(2) . . ?
C13 C8 P1 118.2(2) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 119.5(3) . . ?
C19 C14 P1 119.2(2) . . ?
C15 C14 P1 121.2(2) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.3(3) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 C20 C21 119.8(3) . . ?
C25 C20 P1 118.3(2) . . ?
C21 C20 P1 121.7(2) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 119.6(3) . . ?
C27 C26 P2 122.8(2) . . ?
C31 C26 P2 117.2(2) . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 119.6(3) . . ?
C33 C32 P2 118.4(2) . . ?
C37 C32 P2 122.0(2) . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C32 C37 H37 120.3 . . ?
N3 C38 C39 179.6(4) . . ?
C44 C39 C40 120.7(3) . . ?
C44 C39 C38 120.0(3) . . ?
C40 C39 C38 119.3(3) . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_tc368
_database_code_depnum_ccdc_archive 'CCDC 1414328'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H37 N3 P2 Pd, 2(B F4)'
_chemical_formula_sum            'C42 H37 B2 F8 N3 P2 Pd'
_chemical_formula_weight         925.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.601(1)
_cell_length_b                   16.725(1)
_cell_length_c                   41.916(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8833.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.927743
_exptl_absorpt_correction_T_max  1.1096
_exptl_absorpt_process_details   DENZO/SCALEPACK
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42918
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7611
_reflns_number_gt                7402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+67.6524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7611
_refine_ls_number_parameters     585
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.198
_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 0.94685(4) 0.33032(3) 0.14391(2) 0.02789(14) Uani 1 1 d . . . . .
P1 P 1.13083(12) 0.31120(9) 0.08707(4) 0.0297(3) Uani 1 1 d . . . . .
P2 P 0.84769(13) 0.33084(10) 0.18776(4) 0.0324(4) Uani 1 1 d . . . . .
N1 N 1.0469(4) 0.3631(3) 0.10664(12) 0.0316(11) Uani 1 1 d . . . . .
N2 N 0.9520(4) 0.4477(3) 0.15136(12) 0.0294(11) Uani 1 1 d . . . . .
N3 N 0.9273(4) 0.2099(3) 0.13649(14) 0.0397(13) Uani 1 1 d . . . . .
C1 C 0.9867(5) 0.4925(4) 0.12686(15) 0.0331(14) Uani 1 1 d . . . . .
C2 C 0.9816(6) 0.5747(4) 0.12835(18) 0.0447(17) Uani 1 1 d . . . . .
H2 H 1.0055 0.6063 0.1110 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9412(6) 0.6104(5) 0.1555(2) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.9363 0.6670 0.1567 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9079(6) 0.5637(4) 0.18068(18) 0.0437(16) Uani 1 1 d . . . . .
H4 H 0.8802 0.5879 0.1994 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9152(5) 0.4825(4) 0.17843(15) 0.0346(14) Uani 1 1 d . . . . .
C6 C 1.0263(5) 0.4479(4) 0.09845(15) 0.0363(14) Uani 1 1 d . . . . .
H6A H 0.9729 0.4507 0.0812 0.044 Uiso 1 1 calc R U . . .
H6B H 1.0925 0.4730 0.0906 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8881(5) 0.4263(4) 0.20504(16) 0.0392(15) Uani 1 1 d . . . . .
H7A H 0.8297 0.4487 0.2181 0.047 Uiso 1 1 calc R U . . .
H7B H 0.9506 0.4185 0.2190 0.047 Uiso 1 1 calc R U . . .
C8 C 1.2355(5) 0.3735(4) 0.07180(15) 0.0328(13) Uani 1 1 d . . . . .
C9 C 1.3268(6) 0.3879(4) 0.08882(18) 0.0479(18) Uani 1 1 d . . . . .
H9 H 1.3391 0.3601 0.1082 0.058 Uiso 1 1 calc R U . . .
C10 C 1.4018(6) 0.4430(5) 0.0778(2) 0.058(2) Uani 1 1 d . . . . .
H10 H 1.4639 0.4529 0.0901 0.069 Uiso 1 1 calc R U . . .
C11 C 1.3870(6) 0.4823(4) 0.0501(2) 0.054(2) Uani 1 1 d . . . . .
H11 H 1.4390 0.5191 0.0427 0.065 Uiso 1 1 calc R U . . .
C12 C 1.2954(7) 0.4691(5) 0.0322(2) 0.062(2) Uani 1 1 d . . . . .
H12 H 1.2839 0.4972 0.0128 0.074 Uiso 1 1 calc R U . . .
C13 C 1.2214(6) 0.4144(5) 0.04315(19) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.1595 0.4045 0.0308 0.068 Uiso 1 1 calc R U . . .
C14 C 1.1847(5) 0.2383(4) 0.11410(16) 0.0352(14) Uani 1 1 d . . . . .
C15 C 1.1951(5) 0.1566(4) 0.10592(16) 0.0397(15) Uani 1 1 d . . . . .
H15 H 1.1748 0.1383 0.0853 0.048 Uiso 1 1 calc R U . . .
C16 C 1.2349(6) 0.1041(4) 0.12810(19) 0.0487(18) Uani 1 1 d . . . . .
H16 H 1.2416 0.0491 0.1228 0.058 Uiso 1 1 calc R U . . .
C17 C 1.2651(6) 0.1301(4) 0.15796(19) 0.0502(19) Uani 1 1 d . . . . .
H17 H 1.2938 0.0931 0.1728 0.060 Uiso 1 1 calc R U . . .
C18 C 1.2541(6) 0.2097(5) 0.16645(18) 0.0525(19) Uani 1 1 d . . . . .
H18 H 1.2737 0.2271 0.1872 0.063 Uiso 1 1 calc R U . . .
C19 C 1.2145(5) 0.2633(4) 0.14460(16) 0.0404(15) Uani 1 1 d . . . . .
H19 H 1.2074 0.3180 0.1503 0.048 Uiso 1 1 calc R U . . .
C20A C 1.0716(17) 0.2578(15) 0.0540(5) 0.034(5) Uani 0.53(4) 1 d G U P A 1
C21A C 1.1281(17) 0.2132(15) 0.0318(5) 0.047(5) Uani 0.53(4) 1 d G U P A 1
H21A H 1.2031 0.2091 0.0334 0.057 Uiso 0.53(4) 1 calc R U P A 1
C22A C 1.075(2) 0.1747(12) 0.0071(4) 0.061(6) Uani 0.53(4) 1 d G U P A 1
H22A H 1.1136 0.1442 -0.0081 0.074 Uiso 0.53(4) 1 calc R U P A 1
C23A C 0.965(2) 0.1807(9) 0.0047(4) 0.060(6) Uani 0.53(4) 1 d G U P A 1
H23A H 0.9288 0.1543 -0.0121 0.071 Uiso 0.53(4) 1 calc R U P A 1
C24A C 0.9087(16) 0.2253(13) 0.0269(5) 0.060(5) Uani 0.53(4) 1 d G U P A 1
H24A H 0.8337 0.2294 0.0253 0.072 Uiso 0.53(4) 1 calc R U P A 1
C25A C 0.9619(17) 0.2639(15) 0.0516(5) 0.038(4) Uani 0.53(4) 1 d G U P A 1
H25A H 0.9232 0.2943 0.0668 0.046 Uiso 0.53(4) 1 calc R U P A 1
C20B C 1.084(2) 0.263(2) 0.0516(7) 0.042(6) Uani 0.47(4) 1 d G U P A 2
C21B C 1.1581(19) 0.2268(18) 0.0317(7) 0.051(6) Uani 0.47(4) 1 d G U P A 2
H21B H 1.2318 0.2343 0.0355 0.061 Uiso 0.47(4) 1 calc R U P A 2
C22B C 1.125(2) 0.1801(14) 0.0062(5) 0.065(6) Uani 0.47(4) 1 d G U P A 2
H22B H 1.1754 0.1556 -0.0074 0.078 Uiso 0.47(4) 1 calc R U P A 2
C23B C 1.017(3) 0.1691(14) 0.0006(4) 0.067(7) Uani 0.47(4) 1 d G U P A 2
H23B H 0.9940 0.1372 -0.0168 0.081 Uiso 0.47(4) 1 calc R U P A 2
C24B C 0.943(2) 0.2049(17) 0.0205(6) 0.058(6) Uani 0.47(4) 1 d G U P A 2
H24B H 0.8690 0.1974 0.0167 0.069 Uiso 0.47(4) 1 calc R U P A 2
C25B C 0.976(2) 0.2517(18) 0.0460(7) 0.048(5) Uani 0.47(4) 1 d G U P A 2
H25B H 0.9253 0.2761 0.0597 0.058 Uiso 0.47(4) 1 calc R U P A 2
C26A C 0.871(2) 0.2617(16) 0.2164(7) 0.037(5) Uani 0.48(4) 1 d G U P B 1
C27A C 0.7932(19) 0.2041(17) 0.2217(8) 0.058(6) Uani 0.48(4) 1 d G U P B 1
H27A H 0.7260 0.2085 0.2116 0.070 Uiso 0.48(4) 1 calc R U P B 1
C28A C 0.8141(16) 0.1399(14) 0.2419(7) 0.055(5) Uani 0.48(4) 1 d G U P B 1
H28A H 0.7612 0.1005 0.2455 0.066 Uiso 0.48(4) 1 calc R U P B 1
C29A C 0.912(2) 0.1334(13) 0.2567(6) 0.054(5) Uani 0.48(4) 1 d G U P B 1
H29A H 0.9267 0.0895 0.2704 0.065 Uiso 0.48(4) 1 calc R U P B 1
C30A C 0.9899(19) 0.1910(14) 0.2513(7) 0.071(6) Uani 0.48(4) 1 d G U P B 1
H30A H 1.0572 0.1865 0.2614 0.085 Uiso 0.48(4) 1 calc R U P B 1
C31A C 0.969(2) 0.2552(15) 0.2312(7) 0.063(7) Uani 0.48(4) 1 d G U P B 1
H31A H 1.0220 0.2946 0.2275 0.076 Uiso 0.48(4) 1 calc R U P B 1
C26B C 0.8805(19) 0.2462(12) 0.2152(6) 0.036(5) Uani 0.52(4) 1 d G U P B 2
C27B C 0.8081(17) 0.1875(14) 0.2240(7) 0.040(5) Uani 0.52(4) 1 d G U P B 2
H27B H 0.7352 0.1933 0.2186 0.048 Uiso 0.52(4) 1 calc R U P B 2
C28B C 0.8422(18) 0.1204(14) 0.2407(6) 0.058(6) Uani 0.52(4) 1 d G U P B 2
H28B H 0.7927 0.0803 0.2467 0.070 Uiso 0.52(4) 1 calc R U P B 2
C29B C 0.949(2) 0.1120(13) 0.2486(6) 0.064(6) Uani 0.52(4) 1 d G U P B 2
H29B H 0.9721 0.0661 0.2600 0.077 Uiso 0.52(4) 1 calc R U P B 2
C30B C 1.0212(17) 0.1707(13) 0.2398(6) 0.061(6) Uani 0.52(4) 1 d G U P B 2
H30B H 1.0940 0.1649 0.2452 0.074 Uiso 0.52(4) 1 calc R U P B 2
C31B C 0.9871(18) 0.2378(11) 0.2231(5) 0.047(5) Uani 0.52(4) 1 d G U P B 2
H31B H 1.0366 0.2779 0.2171 0.056 Uiso 0.52(4) 1 calc R U P B 2
C32 C 0.7071(5) 0.3361(4) 0.18129(15) 0.0376(15) Uani 1 1 d . . . . .
C33 C 0.6657(5) 0.3269(4) 0.15091(15) 0.0364(14) Uani 1 1 d . . . . .
H33 H 0.7116 0.3147 0.1336 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5562(6) 0.3354(4) 0.14562(18) 0.0456(16) Uani 1 1 d . . . . .
H34 H 0.5283 0.3293 0.1247 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4904(6) 0.3522(5) 0.1702(2) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.4163 0.3571 0.1665 0.067 Uiso 1 1 calc R U . . .
C36 C 0.5296(6) 0.3621(7) 0.2004(2) 0.076(3) Uani 1 1 d . . . . .
H36 H 0.4826 0.3744 0.2174 0.091 Uiso 1 1 calc R U . . .
C37 C 0.6374(6) 0.3545(6) 0.20639(19) 0.064(2) Uani 1 1 d . . . . .
H37 H 0.6641 0.3616 0.2274 0.077 Uiso 1 1 calc R U . . .
C38 C 0.9804(6) 0.1564(4) 0.1544(2) 0.0528(19) Uani 1 1 d . . . . .
H38 H 1.0324 0.1747 0.1691 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9608(8) 0.0754(5) 0.1518(3) 0.071(3) Uani 1 1 d . . . . .
H39 H 0.9997 0.0382 0.1644 0.085 Uiso 1 1 calc R U . . .
C40 C 0.8850(9) 0.0497(5) 0.1311(3) 0.080(3) Uani 1 1 d . . . . .
H40 H 0.8695 -0.0057 0.1296 0.096 Uiso 1 1 calc R U . . .
C41 C 0.8304(7) 0.1038(5) 0.1123(2) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.7786 0.0860 0.0975 0.082 Uiso 1 1 calc R U . . .
C42 C 0.8526(6) 0.1844(4) 0.11560(19) 0.0465(17) Uani 1 1 d . . . . .
H42 H 0.8150 0.2222 0.1031 0.056 Uiso 1 1 calc R U . . .
F1 F 0.3018(4) 0.4831(3) 0.22408(12) 0.0745(14) Uani 1 1 d . . . . .
F2 F 0.2454(5) 0.4392(3) 0.17643(11) 0.0756(15) Uani 1 1 d . . . . .
F3 F 0.1317(4) 0.4502(4) 0.21797(17) 0.102(2) Uani 1 1 d . . . . .
F4 F 0.2581(5) 0.3544(3) 0.21826(12) 0.0873(18) Uani 1 1 d . . . . .
B1 B 0.2323(7) 0.4315(5) 0.2093(2) 0.047(2) Uani 1 1 d . . . . .
F5 F 0.7817(4) 0.4293(4) 0.09412(14) 0.101(2) Uani 1 1 d . . . . .
F6 F 0.7969(6) 0.4080(5) 0.04080(16) 0.125(3) Uani 1 1 d . . . . .
F7 F 0.6443(5) 0.4431(4) 0.06150(16) 0.112(2) Uani 1 1 d . . . . .
F8 F 0.7106(8) 0.3219(5) 0.07217(17) 0.140(3) Uani 1 1 d . . . . .
B2 B 0.7349(9) 0.3996(9) 0.0673(3) 0.074(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 1.989(5) . ?
Pd1 N3 2.053(5) . ?
Pd1 N1 2.081(5) . ?
Pd1 P2 2.2225(16) . ?
P1 N1 1.595(5) . ?
P1 C20B 1.794(16) . ?
P1 C14 1.798(6) . ?
P1 C8 1.799(6) . ?
P1 C20A 1.810(13) . ?
P2 C26A 1.692(18) . ?
P2 C32 1.795(6) . ?
P2 C7 1.826(7) . ?
P2 C26B 1.871(17) . ?
N1 C6 1.482(7) . ?
N2 C1 1.344(8) . ?
N2 C5 1.357(8) . ?
N3 C38 1.345(9) . ?
N3 C42 1.355(9) . ?
C1 C2 1.378(9) . ?
C1 C6 1.491(9) . ?
C2 C3 1.381(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
C5 C7 1.498(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.375(9) . ?
C8 C13 1.393(9) . ?
C9 C10 1.397(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.350(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.397(9) . ?
C14 C15 1.414(9) . ?
C15 C16 1.374(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32 C33 1.385(9) . ?
C32 C37 1.404(10) . ?
C33 C34 1.405(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.353(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.380(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.360(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
F1 B1 1.376(10) . ?
F2 B1 1.394(9) . ?
F3 B1 1.356(10) . ?
F4 B1 1.382(9) . ?
F5 B2 1.365(12) . ?
F6 B2 1.363(12) . ?
F7 B2 1.375(12) . ?
F8 B2 1.351(15) . ?

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
N2 Pd1 N3 175.0(2) . . ?
N2 Pd1 N1 80.70(19) . . ?
N3 Pd1 N1 102.5(2) . . ?
N2 Pd1 P2 83.38(15) . . ?
N3 Pd1 P2 93.54(16) . . ?
N1 Pd1 P2 163.84(14) . . ?
N1 P1 C20B 117.0(10) . . ?
N1 P1 C14 107.2(3) . . ?
C20B P1 C14 109.8(13) . . ?
N1 P1 C8 110.7(3) . . ?
C20B P1 C8 102.1(12) . . ?
C14 P1 C8 109.9(3) . . ?
N1 P1 C20A 112.9(7) . . ?
C14 P1 C20A 107.7(9) . . ?
C8 P1 C20A 108.4(9) . . ?
C26A P2 C32 108.1(10) . . ?
C26A P2 C7 105.6(11) . . ?
C32 P2 C7 107.0(3) . . ?
C32 P2 C26B 110.4(8) . . ?
C7 P2 C26B 110.8(8) . . ?
C26A P2 Pd1 119.2(12) . . ?
C32 P2 Pd1 115.5(2) . . ?
C7 P2 Pd1 100.1(2) . . ?
C26B P2 Pd1 112.5(9) . . ?
C6 N1 P1 121.2(4) . . ?
C6 N1 Pd1 108.6(4) . . ?
P1 N1 Pd1 130.2(3) . . ?
C1 N2 C5 120.7(5) . . ?
C1 N2 Pd1 116.1(4) . . ?
C5 N2 Pd1 122.9(4) . . ?
C38 N3 C42 119.7(6) . . ?
C38 N3 Pd1 120.6(5) . . ?
C42 N3 Pd1 119.4(5) . . ?
N2 C1 C2 120.4(6) . . ?
N2 C1 C6 116.1(5) . . ?
C2 C1 C6 123.4(6) . . ?
C1 C2 C3 119.1(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N2 C5 C4 120.5(6) . . ?
N2 C5 C7 115.6(5) . . ?
C4 C5 C7 123.9(6) . . ?
N1 C6 C1 110.6(5) . . ?
N1 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C5 C7 P2 108.5(4) . . ?
C5 C7 H7A 110.0 . . ?
P2 C7 H7A 110.0 . . ?
C5 C7 H7B 110.0 . . ?
P2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 C13 117.9(6) . . ?
C9 C8 P1 122.0(5) . . ?
C13 C8 P1 119.8(5) . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.0(7) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C8 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C19 C14 C15 119.1(6) . . ?
C19 C14 P1 118.4(5) . . ?
C15 C14 P1 122.5(5) . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.9(7) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A P1 124.5(12) . . ?
C25A C20A P1 115.5(12) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C21B C20B C25B 120.0 . . ?
C21B C20B P1 118.1(15) . . ?
C25B C20B P1 121.4(15) . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A P2 117.9(16) . . ?
C31A C26A P2 121.5(16) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B P2 123.5(12) . . ?
C31B C26B P2 115.9(12) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C26B C31B H31B 120.0 . . ?
C33 C32 C37 118.6(6) . . ?
C33 C32 P2 120.3(5) . . ?
C37 C32 P2 121.0(5) . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 120.6(8) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 119.8(7) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
N3 C38 C39 121.4(9) . . ?
N3 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 119.0(9) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 120.4(8) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 118.7(9) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
N3 C42 C41 120.8(8) . . ?
N3 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
F3 B1 F1 109.3(6) . . ?
F3 B1 F4 111.2(8) . . ?
F1 B1 F4 108.3(7) . . ?
F3 B1 F2 110.8(7) . . ?
F1 B1 F2 108.2(7) . . ?
F4 B1 F2 109.1(6) . . ?
F8 B2 F6 110.7(11) . . ?
F8 B2 F5 108.8(9) . . ?
F6 B2 F5 112.7(10) . . ?
F8 B2 F7 110.3(10) . . ?
F6 B2 F7 106.1(9) . . ?
F5 B2 F7 108.1(10) . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.101


####################################################################### 
# 
# 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_tc596_2
_database_code_depnum_ccdc_archive 'CCDC 1414329'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H31 Cl N2 P2 Pd'
_chemical_formula_sum            'C37 H31 Cl N2 P2 Pd'
_chemical_formula_weight         707.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.009(1)
_cell_length_b                   12.528(1)
_cell_length_c                   22.713(1)
_cell_angle_alpha                90
_cell_angle_beta                 92.606(1)
_cell_angle_gamma                90
_cell_volume                     3129.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    12728
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Needle
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.954087
_exptl_absorpt_correction_T_max  1.07896
_exptl_absorpt_process_details   DENZO/SCALEPACK
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40877
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7143
_reflns_number_gt                4914
_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       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+10.3445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7143
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_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 0.15032(4) 0.28260(4) -0.01171(2) 0.02092(14) Uani 1 1 d . . . . .
Cl1 Cl 0.34257(14) 0.23252(13) -0.03813(7) 0.0299(4) Uani 1 1 d . . . . .
P1 P 0.28681(14) 0.28823(13) 0.12414(7) 0.0216(3) Uani 1 1 d . . . . .
P2 P 0.06313(15) 0.23222(13) -0.09721(7) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.1777(5) 0.3208(4) 0.0791(2) 0.0232(11) Uani 1 1 d . . . . .
N2 N -0.0161(4) 0.3323(4) 0.0062(2) 0.0226(11) Uani 1 1 d . . . . .
C1 C -0.0314(6) 0.3800(5) 0.0590(3) 0.0281(14) Uani 1 1 d . . . . .
C2 C -0.1440(7) 0.4093(6) 0.0762(3) 0.0386(17) Uani 1 1 d . . . . .
H2 H -0.1538 0.4451 0.1126 0.046 Uiso 1 1 calc R U . . .
C3 C -0.2464(7) 0.3842(7) 0.0379(3) 0.045(2) Uani 1 1 d . . . . .
H3 H -0.3261 0.4004 0.0496 0.054 Uiso 1 1 calc R U . . .
C4 C -0.2307(6) 0.3382(6) -0.0143(3) 0.0362(16) Uani 1 1 d . . . . .
H4 H -0.3002 0.3224 -0.0391 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1121(6) 0.3117(5) -0.0340(3) 0.0255(14) Uani 1 1 d . . . . .
C6 C 0.0849(6) 0.3987(5) 0.0949(3) 0.0288(14) Uani 1 1 d . . . . .
H6A H 0.104(6) 0.469(6) 0.092(3) 0.035 Uiso 1 1 d . U . . .
H6B H 0.068(6) 0.395(5) 0.141(3) 0.035 Uiso 1 1 d . U . . .
C7 C -0.0877(6) 0.2682(6) -0.0882(3) 0.0321(16) Uani 1 1 d . . . . .
H7 H -0.143(7) 0.253(6) -0.115(3) 0.039 Uiso 1 1 d . U . . .
C8 C 0.2389(5) 0.2808(5) 0.1996(3) 0.0238(13) Uani 1 1 d . . . . .
C9 C 0.2151(6) 0.3759(5) 0.2297(3) 0.0316(15) Uani 1 1 d . . . . .
H9 H 0.2322 0.4427 0.2121 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1670(6) 0.3730(6) 0.2849(3) 0.0363(17) Uani 1 1 d . . . . .
H10 H 0.1514 0.4377 0.3050 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1417(6) 0.2771(6) 0.3105(3) 0.0337(15) Uani 1 1 d . . . . .
H11 H 0.1062 0.2753 0.3478 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1675(6) 0.1829(6) 0.2821(3) 0.0351(16) Uani 1 1 d . . . . .
H12 H 0.1524 0.1167 0.3008 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2152(6) 0.1840(5) 0.2270(3) 0.0279(14) Uani 1 1 d . . . . .
H13 H 0.2319 0.1187 0.2077 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3431(6) 0.1593(5) 0.1039(3) 0.0243(13) Uani 1 1 d . . . . .
C15 C 0.2587(6) 0.0793(5) 0.0889(3) 0.0253(13) Uani 1 1 d . . . . .
H15 H 0.1743 0.0937 0.0908 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2964(7) -0.0204(5) 0.0714(3) 0.0291(15) Uani 1 1 d . . . . .
H16 H 0.2385 -0.0747 0.0619 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4205(7) -0.0407(6) 0.0678(3) 0.0340(16) Uani 1 1 d . . . . .
H17 H 0.4473 -0.1087 0.0551 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5040(7) 0.0374(6) 0.0827(3) 0.0354(17) Uani 1 1 d . . . . .
H18 H 0.5884 0.0226 0.0810 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4661(6) 0.1381(6) 0.1004(3) 0.0305(15) Uani 1 1 d . . . . .
H19 H 0.5244 0.1920 0.1100 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4099(5) 0.3825(5) 0.1276(3) 0.0241(13) Uani 1 1 d . . . . .
C21 C 0.4134(6) 0.4617(5) 0.0842(3) 0.0263(14) Uani 1 1 d . . . . .
H21 H 0.3539 0.4619 0.0525 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5022(6) 0.5392(5) 0.0868(3) 0.0325(16) Uani 1 1 d . . . . .
H22 H 0.5043 0.5925 0.0571 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5891(6) 0.5388(6) 0.1335(3) 0.0316(15) Uani 1 1 d . . . . .
H23 H 0.6495 0.5930 0.1357 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5889(6) 0.4603(6) 0.1772(3) 0.0350(16) Uani 1 1 d . . . . .
H24 H 0.6495 0.4602 0.2083 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4994(6) 0.3829(6) 0.1745(3) 0.0337(16) Uani 1 1 d . . . . .
H25 H 0.4979 0.3297 0.2043 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0745(6) 0.0889(5) -0.1089(3) 0.0270(14) Uani 1 1 d . . . . .
C27 C 0.1151(7) 0.0220(6) -0.0641(3) 0.0415(19) Uani 1 1 d . . . . .
H27 H 0.1432 0.0510 -0.0273 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1152(8) -0.0885(6) -0.0726(4) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.1424 -0.1343 -0.0414 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0765(7) -0.1307(6) -0.1253(4) 0.0399(18) Uani 1 1 d . . . . .
H29 H 0.0763 -0.2058 -0.1311 0.048 Uiso 1 1 calc R U . . .
C30 C 0.0380(7) -0.0640(6) -0.1696(3) 0.0426(19) Uani 1 1 d . . . . .
H30 H 0.0131 -0.0935 -0.2068 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0341(6) 0.0449(6) -0.1621(3) 0.0320(15) Uani 1 1 d . . . . .
H31 H 0.0039 0.0897 -0.1932 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1136(6) 0.2856(5) -0.1662(3) 0.0274(14) Uani 1 1 d . . . . .
C33 C 0.0511(6) 0.3700(6) -0.1936(3) 0.0348(16) Uani 1 1 d . . . . .
H33 H -0.0181 0.3988 -0.1758 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0869(7) 0.4123(6) -0.2455(3) 0.0402(18) Uani 1 1 d . . . . .
H34 H 0.0443 0.4711 -0.2629 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1857(7) 0.3689(6) -0.2726(3) 0.0392(18) Uani 1 1 d . . . . .
H35 H 0.2090 0.3959 -0.3095 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2500(6) 0.2869(6) -0.2461(3) 0.0381(17) Uani 1 1 d . . . . .
H36 H 0.3196 0.2590 -0.2640 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2137(6) 0.2442(6) -0.1929(3) 0.0317(15) Uani 1 1 d . . . . .
H37 H 0.2579 0.1867 -0.1750 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 1.994(5) . ?
Pd1 N1 2.124(5) . ?
Pd1 P2 2.2185(17) . ?
Pd1 Cl1 2.3127(16) . ?
P1 N1 1.595(5) . ?
P1 C20 1.796(6) . ?
P1 C14 1.797(6) . ?
P1 C8 1.819(6) . ?
P2 C7 1.742(7) . ?
P2 C32 1.813(6) . ?
P2 C26 1.820(7) . ?
N1 C6 1.469(8) . ?
N2 C1 1.358(8) . ?
N2 C5 1.389(8) . ?
C1 C2 1.367(9) . ?
C1 C6 1.504(9) . ?
C2 C3 1.428(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.337(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.439(9) . ?
C4 H4 0.9500 . ?
C5 C7 1.384(9) . ?
C6 H6A 0.90(7) . ?
C6 H6B 1.08(7) . ?
C7 H7 0.87(8) . ?
C8 C13 1.393(9) . ?
C8 C9 1.405(9) . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.386(9) . ?
C14 C15 1.398(9) . ?
C15 C16 1.381(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.401(9) . ?
C20 C25 1.419(9) . ?
C21 C22 1.378(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.376(9) . ?
C26 C31 1.383(9) . ?
C27 C28 1.397(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.358(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.361(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.383(9) . ?
C32 C33 1.393(9) . ?
C33 C34 1.367(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

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
N2 Pd1 N1 79.8(2) . . ?
N2 Pd1 P2 84.40(15) . . ?
N1 Pd1 P2 161.84(14) . . ?
N2 Pd1 Cl1 176.06(15) . . ?
N1 Pd1 Cl1 102.80(14) . . ?
P2 Pd1 Cl1 93.46(6) . . ?
N1 P1 C20 113.9(3) . . ?
N1 P1 C14 108.9(3) . . ?
C20 P1 C14 109.5(3) . . ?
N1 P1 C8 112.1(3) . . ?
C20 P1 C8 104.1(3) . . ?
C14 P1 C8 108.2(3) . . ?
C7 P2 C32 109.7(3) . . ?
C7 P2 C26 110.2(3) . . ?
C32 P2 C26 102.3(3) . . ?
C7 P2 Pd1 101.6(2) . . ?
C32 P2 Pd1 120.9(2) . . ?
C26 P2 Pd1 112.2(2) . . ?
C6 N1 P1 121.6(4) . . ?
C6 N1 Pd1 108.5(4) . . ?
P1 N1 Pd1 129.4(3) . . ?
C1 N2 C5 122.8(5) . . ?
C1 N2 Pd1 118.0(4) . . ?
C5 N2 Pd1 119.1(4) . . ?
N2 C1 C2 121.4(6) . . ?
N2 C1 C6 114.2(6) . . ?
C2 C1 C6 124.3(6) . . ?
C1 C2 C3 117.9(7) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 122.1(7) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C7 C5 N2 119.1(6) . . ?
C7 C5 C4 125.7(6) . . ?
N2 C5 C4 115.2(6) . . ?
N1 C6 C1 110.4(5) . . ?
N1 C6 H6A 117(5) . . ?
C1 C6 H6A 107(5) . . ?
N1 C6 H6B 111(4) . . ?
C1 C6 H6B 110(4) . . ?
H6A C6 H6B 100(6) . . ?
C5 C7 P2 115.5(5) . . ?
C5 C7 H7 124(5) . . ?
P2 C7 H7 120(5) . . ?
C13 C8 C9 118.6(6) . . ?
C13 C8 P1 122.2(5) . . ?
C9 C8 P1 118.9(5) . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 119.2(6) . . ?
C19 C14 P1 122.4(5) . . ?
C15 C14 P1 118.3(5) . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.3(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(7) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.7(7) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C25 119.1(6) . . ?
C21 C20 P1 118.6(5) . . ?
C25 C20 P1 122.2(5) . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.2(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C20 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C27 C26 C31 118.9(6) . . ?
C27 C26 P2 121.1(5) . . ?
C31 C26 P2 119.9(5) . . ?
C26 C27 C28 120.2(7) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 121.7(7) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C37 C32 C33 118.4(6) . . ?
C37 C32 P2 121.5(5) . . ?
C33 C32 P2 120.1(5) . . ?
C34 C33 C32 121.6(7) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.1(7) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 P1 N1 C6 -80.6(5) . . . . ?
C14 P1 N1 C6 157.0(5) . . . . ?
C8 P1 N1 C6 37.2(6) . . . . ?
C20 P1 N1 Pd1 90.6(4) . . . . ?
C14 P1 N1 Pd1 -31.9(5) . . . . ?
C8 P1 N1 Pd1 -151.6(3) . . . . ?
C5 N2 C1 C2 1.1(10) . . . . ?
Pd1 N2 C1 C2 -175.3(5) . . . . ?
C5 N2 C1 C6 -177.7(6) . . . . ?
Pd1 N2 C1 C6 5.9(7) . . . . ?
N2 C1 C2 C3 2.5(11) . . . . ?
C6 C1 C2 C3 -178.8(7) . . . . ?
C1 C2 C3 C4 -3.1(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C1 N2 C5 C7 176.4(6) . . . . ?
Pd1 N2 C5 C7 -7.2(8) . . . . ?
C1 N2 C5 C4 -3.9(9) . . . . ?
Pd1 N2 C5 C4 172.4(4) . . . . ?
C3 C4 C5 C7 -177.1(8) . . . . ?
C3 C4 C5 N2 3.2(10) . . . . ?
P1 N1 C6 C1 -154.9(5) . . . . ?
Pd1 N1 C6 C1 32.4(6) . . . . ?
N2 C1 C6 N1 -26.2(8) . . . . ?
C2 C1 C6 N1 155.0(6) . . . . ?
N2 C5 C7 P2 5.8(8) . . . . ?
C4 C5 C7 P2 -173.9(6) . . . . ?
C32 P2 C7 C5 -131.0(5) . . . . ?
C26 P2 C7 C5 117.2(6) . . . . ?
Pd1 P2 C7 C5 -1.9(6) . . . . ?
N1 P1 C8 C13 101.6(6) . . . . ?
C20 P1 C8 C13 -134.9(5) . . . . ?
C14 P1 C8 C13 -18.5(6) . . . . ?
N1 P1 C8 C9 -72.9(6) . . . . ?
C20 P1 C8 C9 50.6(6) . . . . ?
C14 P1 C8 C9 167.0(5) . . . . ?
C13 C8 C9 C10 -1.2(9) . . . . ?
P1 C8 C9 C10 173.5(5) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C9 C10 C11 C12 2.0(10) . . . . ?
C10 C11 C12 C13 -2.2(11) . . . . ?
C11 C12 C13 C8 0.7(10) . . . . ?
C9 C8 C13 C12 1.0(9) . . . . ?
P1 C8 C13 C12 -173.5(5) . . . . ?
N1 P1 C14 C19 133.3(5) . . . . ?
C20 P1 C14 C19 8.2(6) . . . . ?
C8 P1 C14 C19 -104.6(5) . . . . ?
N1 P1 C14 C15 -44.1(5) . . . . ?
C20 P1 C14 C15 -169.1(5) . . . . ?
C8 P1 C14 C15 78.0(5) . . . . ?
C19 C14 C15 C16 0.8(9) . . . . ?
P1 C14 C15 C16 178.2(5) . . . . ?
C14 C15 C16 C17 -1.0(9) . . . . ?
C15 C16 C17 C18 1.2(9) . . . . ?
C16 C17 C18 C19 -1.2(10) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
P1 C14 C19 C18 -178.1(5) . . . . ?
C17 C18 C19 C14 1.0(10) . . . . ?
N1 P1 C20 C21 -12.7(6) . . . . ?
C14 P1 C20 C21 109.5(5) . . . . ?
C8 P1 C20 C21 -135.0(5) . . . . ?
N1 P1 C20 C25 163.7(5) . . . . ?
C14 P1 C20 C25 -74.2(6) . . . . ?
C8 P1 C20 C25 41.3(6) . . . . ?
C25 C20 C21 C22 -0.1(9) . . . . ?
P1 C20 C21 C22 176.4(5) . . . . ?
C20 C21 C22 C23 -0.3(10) . . . . ?
C21 C22 C23 C24 1.0(10) . . . . ?
C22 C23 C24 C25 -1.2(10) . . . . ?
C23 C24 C25 C20 0.8(10) . . . . ?
C21 C20 C25 C24 -0.2(10) . . . . ?
P1 C20 C25 C24 -176.5(5) . . . . ?
C7 P2 C26 C27 -102.4(6) . . . . ?
C32 P2 C26 C27 141.0(6) . . . . ?
Pd1 P2 C26 C27 10.0(6) . . . . ?
C7 P2 C26 C31 73.1(6) . . . . ?
C32 P2 C26 C31 -43.5(6) . . . . ?
Pd1 P2 C26 C31 -174.5(5) . . . . ?
C31 C26 C27 C28 0.0(11) . . . . ?
P2 C26 C27 C28 175.5(6) . . . . ?
C26 C27 C28 C29 0.8(13) . . . . ?
C27 C28 C29 C30 0.1(12) . . . . ?
C28 C29 C30 C31 -1.7(12) . . . . ?
C29 C30 C31 C26 2.5(11) . . . . ?
C27 C26 C31 C30 -1.5(10) . . . . ?
P2 C26 C31 C30 -177.1(5) . . . . ?
C7 P2 C32 C37 -160.2(6) . . . . ?
C26 P2 C32 C37 -43.3(6) . . . . ?
Pd1 P2 C32 C37 82.2(6) . . . . ?
C7 P2 C32 C33 19.6(6) . . . . ?
C26 P2 C32 C33 136.5(6) . . . . ?
Pd1 P2 C32 C33 -98.0(5) . . . . ?
C37 C32 C33 C34 -0.4(10) . . . . ?
P2 C32 C33 C34 179.8(6) . . . . ?
C32 C33 C34 C35 1.7(11) . . . . ?
C33 C34 C35 C36 -2.7(11) . . . . ?
C34 C35 C36 C37 2.3(11) . . . . ?
C33 C32 C37 C36 0.0(10) . . . . ?
P2 C32 C37 C36 179.8(5) . . . . ?
C35 C36 C37 C32 -1.0(11) . . . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_tc622
_database_code_depnum_ccdc_archive 'CCDC 1414330'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H34 B F15 N2 P2 Pd'
_chemical_formula_sum            'C56 H34 B F15 N2 P2 Pd'
_chemical_formula_weight         1199.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.503(1)
_cell_length_b                   14.797(1)
_cell_length_c                   17.647(1)
_cell_angle_alpha                78.966(1)
_cell_angle_beta                 69.404(1)
_cell_angle_gamma                72.013(1)
_cell_volume                     3357.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    11636
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.397
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.840297
_exptl_absorpt_correction_T_max  1.25107
_exptl_absorpt_process_details   DENZO/SCALEPACK
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36178
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             19127
_reflns_number_gt                16272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+4.2631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19127
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.52368(2) 0.16220(2) 0.22386(2) 0.02010(5) Uani 1 1 d . . . . .
P1 P 0.76090(4) 0.12907(4) 0.08612(3) 0.02155(11) Uani 1 1 d . . . . .
P2 P 0.38780(4) 0.17262(4) 0.33304(3) 0.01888(10) Uani 1 1 d . . . . .
F1 F 0.07596(11) 0.46222(11) 0.20161(9) 0.0318(3) Uani 1 1 d . . . . .
F2 F -0.07163(13) 0.61743(13) 0.25141(10) 0.0428(4) Uani 1 1 d . . . . .
F3 F -0.09362(13) 0.69082(12) 0.38898(11) 0.0458(4) Uani 1 1 d . . . . .
F4 F 0.04029(13) 0.60141(11) 0.47551(9) 0.0385(4) Uani 1 1 d . . . . .
F5 F 0.18019(11) 0.44587(10) 0.43291(8) 0.0278(3) Uani 1 1 d . . . . .
F6 F 0.12663(10) 0.27332(10) 0.44129(8) 0.0253(3) Uani 1 1 d . . . . .
F7 F -0.02209(13) 0.18512(12) 0.49622(9) 0.0387(4) Uani 1 1 d . . . . .
F8 F -0.09539(14) 0.13829(13) 0.38983(11) 0.0457(4) Uani 1 1 d . . . . .
F9 F -0.01739(13) 0.18551(13) 0.22803(10) 0.0393(4) Uani 1 1 d . . . . .
F10 F 0.13070(11) 0.27221(11) 0.17109(8) 0.0302(3) Uani 1 1 d . . . . .
F11 F 0.32287(11) 0.18766(9) 0.17066(8) 0.0261(3) Uani 1 1 d . . . . .
F12 F 0.44661(12) 0.19594(11) 0.01881(9) 0.0351(3) Uani 1 1 d . . . . .
F13 F 0.48232(14) 0.36532(13) -0.05921(9) 0.0446(4) Uani 1 1 d . . . . .
F14 F 0.38515(14) 0.52779(12) 0.01931(10) 0.0414(4) Uani 1 1 d . . . . .
F15 F 0.26276(11) 0.52177(10) 0.16971(9) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.65427(14) 0.19703(14) 0.13331(12) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.48025(14) 0.30925(12) 0.22579(11) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.54915(17) 0.35549(15) 0.17627(13) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.54010(19) 0.44954(16) 0.18477(16) 0.0284(5) Uani 1 1 d . . . . .
H2 H 0.5890 0.4818 0.1495 0.034 Uiso 1 1 calc R U . . .
C3 C 0.45791(19) 0.49498(16) 0.24602(16) 0.0282(5) Uani 1 1 d . . . . .
H3 H 0.4510 0.5586 0.2543 0.034 Uiso 1 1 calc R U . . .
C4 C 0.38576(18) 0.44749(16) 0.29520(14) 0.0244(4) Uani 1 1 d . . . . .
H4 H 0.3292 0.4786 0.3371 0.029 Uiso 1 1 calc R U . . .
C5 C 0.39636(16) 0.35442(15) 0.28301(13) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.63178(18) 0.30019(17) 0.10907(15) 0.0267(5) Uani 1 1 d . . . . .
H6A H 0.605(2) 0.315(2) 0.0547(18) 0.032 Uiso 1 1 d . U . . .
H6B H 0.692(2) 0.321(2) 0.0950(18) 0.032 Uiso 1 1 d . U . . .
C7 C 0.31540(16) 0.30076(15) 0.32500(12) 0.0187(4) Uani 1 1 d . . . . .
H7 H 0.281(2) 0.317(2) 0.3787(17) 0.022 Uiso 1 1 d . U . . .
C8 C 0.75841(18) 0.06731(17) 0.00836(15) 0.0264(4) Uani 1 1 d . . . . .
C9 C 0.8476(2) 0.0333(2) -0.05465(17) 0.0379(6) Uani 1 1 d . . . . .
H9 H 0.9105 0.0428 -0.0570 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8439(3) -0.0145(2) -0.1139(2) 0.0455(7) Uani 1 1 d . . . . .
H10 H 0.9043 -0.0372 -0.1568 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7533(3) -0.0291(2) -0.1106(2) 0.0463(7) Uani 1 1 d . . . . .
H11 H 0.7517 -0.0626 -0.1508 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6646(3) 0.0046(2) -0.0493(2) 0.0469(7) Uani 1 1 d . . . . .
H12 H 0.6023 -0.0056 -0.0474 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6667(2) 0.0539(2) 0.01016(17) 0.0342(5) Uani 1 1 d . . . . .
H13 H 0.6055 0.0782 0.0518 0.041 Uiso 1 1 calc R U . . .
C14 C 0.80780(18) 0.04069(17) 0.15909(15) 0.0258(4) Uani 1 1 d . . . . .
C15 C 0.8583(2) -0.0535(2) 0.14362(18) 0.0396(6) Uani 1 1 d . . . . .
H15 H 0.8706 -0.0741 0.0923 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8908(3) -0.1171(2) 0.2034(2) 0.0558(9) Uani 1 1 d . . . . .
H16 H 0.9248 -0.1817 0.1930 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8743(3) -0.0877(3) 0.2777(2) 0.0534(9) Uani 1 1 d . . . . .
H17 H 0.8971 -0.1321 0.3181 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8248(3) 0.0060(2) 0.2938(2) 0.0463(7) Uani 1 1 d . . . . .
H18 H 0.8141 0.0263 0.3449 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7909(2) 0.07029(19) 0.23448(17) 0.0347(6) Uani 1 1 d . . . . .
H19 H 0.7562 0.1346 0.2453 0.042 Uiso 1 1 calc R U . . .
C20 C 0.85546(17) 0.19493(17) 0.03277(14) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.84516(19) 0.2556(2) -0.03662(15) 0.0311(5) Uani 1 1 d . . . . .
H21 H 0.7916 0.2587 -0.0569 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9127(2) 0.3112(2) -0.07597(17) 0.0363(6) Uani 1 1 d . . . . .
H22 H 0.9047 0.3533 -0.1225 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9921(2) 0.3053(2) -0.04719(18) 0.0403(6) Uani 1 1 d . . . . .
H23 H 1.0392 0.3425 -0.0748 0.048 Uiso 1 1 calc R U . . .
C24 C 1.0029(2) 0.2457(2) 0.02127(19) 0.0433(7) Uani 1 1 d . . . . .
H24 H 1.0570 0.2427 0.0410 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9350(2) 0.1899(2) 0.06179(16) 0.0329(5) Uani 1 1 d . . . . .
H25 H 0.9428 0.1488 0.1088 0.040 Uiso 1 1 calc R U . . .
C26 C 0.30576(16) 0.09126(15) 0.36481(13) 0.0209(4) Uani 1 1 d . . . . .
C27 C 0.30559(19) 0.03806(16) 0.30766(14) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.3474 0.0453 0.2529 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2453(2) -0.02530(19) 0.32971(17) 0.0348(6) Uani 1 1 d . . . . .
H28 H 0.2457 -0.0607 0.2899 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1843(2) -0.03720(19) 0.40963(18) 0.0370(6) Uani 1 1 d . . . . .
H29 H 0.1424 -0.0801 0.4247 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1851(2) 0.01393(19) 0.46723(16) 0.0325(5) Uani 1 1 d . . . . .
H30 H 0.1437 0.0057 0.5221 0.039 Uiso 1 1 calc R U . . .
C31 C 0.24587(18) 0.07725(17) 0.44579(14) 0.0264(4) Uani 1 1 d . . . . .
H31 H 0.2467 0.1110 0.4861 0.032 Uiso 1 1 calc R U . . .
C32 C 0.42936(19) 0.16308(17) 0.42187(15) 0.0269(5) Uani 1 1 d . . . . .
C33 C 0.5272(2) 0.1085(2) 0.41895(18) 0.0369(6) Uani 1 1 d . . . . .
H33 H 0.5710 0.0789 0.3711 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5618(3) 0.0966(2) 0.4854(2) 0.0497(8) Uani 1 1 d . . . . .
H34 H 0.6291 0.0592 0.4825 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4991(3) 0.1387(2) 0.5551(2) 0.0555(10) Uani 1 1 d . . . . .
H35 H 0.5230 0.1303 0.6004 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4017(3) 0.1930(3) 0.55947(19) 0.0532(9) Uani 1 1 d . . . . .
H36 H 0.3584 0.2214 0.6081 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3658(3) 0.2069(2) 0.49305(16) 0.0377(6) Uani 1 1 d . . . . .
H37 H 0.2990 0.2456 0.4960 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5633(2) 0.01588(17) 0.22704(18) 0.0355(6) Uani 1 1 d . . . . .
H38A H 0.5321 -0.0111 0.2820 0.053 Uiso 1 1 calc R U . . .
H38B H 0.6378 -0.0084 0.2121 0.053 Uiso 1 1 calc R U . . .
H38C H 0.5390 -0.0026 0.1885 0.053 Uiso 1 1 calc R U . . .
C39 C 0.14102(17) 0.44439(15) 0.31153(13) 0.0220(4) Uani 1 1 d . . . . .
C40 C 0.07048(18) 0.49364(17) 0.27054(14) 0.0252(4) Uani 1 1 d . . . . .
C41 C -0.00739(19) 0.57439(19) 0.29465(16) 0.0318(5) Uani 1 1 d . . . . .
C42 C -0.01884(19) 0.61172(18) 0.36440(16) 0.0330(6) Uani 1 1 d . . . . .
C43 C 0.04770(19) 0.56651(17) 0.40817(14) 0.0289(5) Uani 1 1 d . . . . .
C44 C 0.12359(17) 0.48487(16) 0.38181(14) 0.0239(4) Uani 1 1 d . . . . .
C45 C 0.14163(16) 0.27478(15) 0.30309(13) 0.0214(4) Uani 1 1 d . . . . .
C46 C 0.09529(17) 0.25052(16) 0.38529(13) 0.0226(4) Uani 1 1 d . . . . .
C47 C 0.01749(18) 0.20579(17) 0.41549(15) 0.0279(5) Uani 1 1 d . . . . .
C48 C -0.0192(2) 0.18194(18) 0.36209(16) 0.0315(5) Uani 1 1 d . . . . .
C49 C 0.02093(19) 0.20583(18) 0.28031(16) 0.0288(5) Uani 1 1 d . . . . .
C50 C 0.09905(17) 0.25076(17) 0.25221(14) 0.0243(4) Uani 1 1 d . . . . .
C51 C 0.28475(16) 0.35331(15) 0.18007(12) 0.0202(4) Uani 1 1 d . . . . .
C52 C 0.33613(17) 0.27433(16) 0.13608(13) 0.0214(4) Uani 1 1 d . . . . .
C53 C 0.40174(18) 0.27624(17) 0.05688(14) 0.0258(4) Uani 1 1 d . . . . .
C54 C 0.41970(19) 0.36191(19) 0.01737(14) 0.0290(5) Uani 1 1 d . . . . .
C55 C 0.37046(19) 0.44267(18) 0.05726(14) 0.0282(5) Uani 1 1 d . . . . .
C56 C 0.30552(17) 0.43789(16) 0.13627(13) 0.0221(4) Uani 1 1 d . . . . .
B1 B 0.22303(18) 0.34116(17) 0.27832(14) 0.0194(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C38 2.056(2) . ?
Pd1 N2 2.0734(18) . ?
Pd1 N1 2.1364(18) . ?
Pd1 P2 2.2078(6) . ?
P1 N1 1.597(2) . ?
P1 C14 1.804(2) . ?
P1 C8 1.804(2) . ?
P1 C20 1.812(2) . ?
P2 C26 1.827(2) . ?
P2 C32 1.835(2) . ?
P2 C7 1.868(2) . ?
F1 C40 1.352(3) . ?
F2 C41 1.343(3) . ?
F3 C42 1.347(3) . ?
F4 C43 1.342(3) . ?
F5 C44 1.360(3) . ?
F6 C46 1.355(3) . ?
F7 C47 1.349(3) . ?
F8 C48 1.348(3) . ?
F9 C49 1.349(3) . ?
F10 C50 1.347(3) . ?
F11 C52 1.351(2) . ?
F12 C53 1.344(3) . ?
F13 C54 1.339(3) . ?
F14 C55 1.350(3) . ?
F15 C56 1.349(3) . ?
N1 C6 1.470(3) . ?
N2 C1 1.345(3) . ?
N2 C5 1.356(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.509(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.515(3) . ?
C6 H6A 1.12(3) . ?
C6 H6B 0.95(3) . ?
C7 B1 1.710(3) . ?
C7 H7 0.94(3) . ?
C8 C13 1.393(4) . ?
C8 C9 1.401(3) . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C19 1.396(4) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.395(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C31 1.401(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.387(4) . ?
C32 C37 1.405(4) . ?
C33 C34 1.392(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.390(3) . ?
C39 C40 1.400(3) . ?
C39 B1 1.680(3) . ?
C40 C41 1.381(3) . ?
C41 C42 1.381(4) . ?
C42 C43 1.380(4) . ?
C43 C44 1.386(3) . ?
C45 C46 1.396(3) . ?
C45 C50 1.400(3) . ?
C45 B1 1.655(3) . ?
C46 C47 1.378(3) . ?
C47 C48 1.375(4) . ?
C48 C49 1.374(4) . ?
C49 C50 1.384(3) . ?
C51 C52 1.388(3) . ?
C51 C56 1.398(3) . ?
C51 B1 1.652(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.378(3) . ?
C54 C55 1.369(4) . ?
C55 C56 1.384(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
C38 Pd1 N2 177.60(9) . . ?
C38 Pd1 N1 101.95(9) . . ?
N2 Pd1 N1 80.11(7) . . ?
C38 Pd1 P2 95.81(7) . . ?
N2 Pd1 P2 81.95(5) . . ?
N1 Pd1 P2 159.60(6) . . ?
N1 P1 C14 108.65(11) . . ?
N1 P1 C8 115.81(11) . . ?
C14 P1 C8 107.91(11) . . ?
N1 P1 C20 111.83(10) . . ?
C14 P1 C20 108.39(11) . . ?
C8 P1 C20 103.94(11) . . ?
C26 P2 C32 103.00(10) . . ?
C26 P2 C7 112.95(10) . . ?
C32 P2 C7 102.82(10) . . ?
C26 P2 Pd1 124.66(7) . . ?
C32 P2 Pd1 107.84(8) . . ?
C7 P2 Pd1 103.54(7) . . ?
C6 N1 P1 119.37(15) . . ?
C6 N1 Pd1 110.17(14) . . ?
P1 N1 Pd1 130.16(11) . . ?
C1 N2 C5 121.11(18) . . ?
C1 N2 Pd1 115.80(14) . . ?
C5 N2 Pd1 122.11(14) . . ?
N2 C1 C2 121.3(2) . . ?
N2 C1 C6 115.40(19) . . ?
C2 C1 C6 123.2(2) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N2 C5 C4 119.4(2) . . ?
N2 C5 C7 116.26(18) . . ?
C4 C5 C7 124.18(19) . . ?
N1 C6 C1 111.39(18) . . ?
N1 C6 H6A 108.9(16) . . ?
C1 C6 H6A 108.3(16) . . ?
N1 C6 H6B 109.5(19) . . ?
C1 C6 H6B 109.8(18) . . ?
H6A C6 H6B 109(2) . . ?
C5 C7 B1 108.00(16) . . ?
C5 C7 P2 104.99(14) . . ?
B1 C7 P2 122.89(14) . . ?
C5 C7 H7 110.6(17) . . ?
B1 C7 H7 104.4(17) . . ?
P2 C7 H7 105.8(17) . . ?
C13 C8 C9 119.3(2) . . ?
C13 C8 P1 119.87(19) . . ?
C9 C8 P1 120.8(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.1(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C19 119.7(2) . . ?
C15 C14 P1 123.2(2) . . ?
C19 C14 P1 117.10(18) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C25 C20 C21 119.5(2) . . ?
C25 C20 P1 121.40(19) . . ?
C21 C20 P1 118.97(18) . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C27 C26 C31 118.5(2) . . ?
C27 C26 P2 119.26(17) . . ?
C31 C26 P2 122.16(18) . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C37 118.8(2) . . ?
C33 C32 P2 118.3(2) . . ?
C37 C32 P2 122.9(2) . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 119.5(3) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
Pd1 C38 H38A 109.5 . . ?
Pd1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Pd1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 112.4(2) . . ?
C44 C39 B1 128.8(2) . . ?
C40 C39 B1 118.39(19) . . ?
F1 C40 C41 115.1(2) . . ?
F1 C40 C39 119.7(2) . . ?
C41 C40 C39 125.2(2) . . ?
F2 C41 C42 119.5(2) . . ?
F2 C41 C40 121.3(2) . . ?
C42 C41 C40 119.2(2) . . ?
F3 C42 C43 120.8(2) . . ?
F3 C42 C41 120.4(2) . . ?
C43 C42 C41 118.8(2) . . ?
F4 C43 C42 120.6(2) . . ?
F4 C43 C44 119.7(2) . . ?
C42 C43 C44 119.6(2) . . ?
F5 C44 C43 113.0(2) . . ?
F5 C44 C39 122.18(19) . . ?
C43 C44 C39 124.8(2) . . ?
C46 C45 C50 112.8(2) . . ?
C46 C45 B1 118.62(19) . . ?
C50 C45 B1 127.77(19) . . ?
F6 C46 C47 116.0(2) . . ?
F6 C46 C45 118.8(2) . . ?
C47 C46 C45 125.2(2) . . ?
F7 C47 C48 120.2(2) . . ?
F7 C47 C46 120.7(2) . . ?
C48 C47 C46 119.1(2) . . ?
F8 C48 C49 120.6(2) . . ?
F8 C48 C47 120.4(2) . . ?
C49 C48 C47 119.0(2) . . ?
F9 C49 C48 119.1(2) . . ?
F9 C49 C50 120.6(2) . . ?
C48 C49 C50 120.3(2) . . ?
F10 C50 C49 114.8(2) . . ?
F10 C50 C45 121.5(2) . . ?
C49 C50 C45 123.6(2) . . ?
C52 C51 C56 112.96(19) . . ?
C52 C51 B1 121.08(19) . . ?
C56 C51 B1 125.14(19) . . ?
F11 C52 C53 115.5(2) . . ?
F11 C52 C51 119.48(19) . . ?
C53 C52 C51 125.1(2) . . ?
F12 C53 C54 120.3(2) . . ?
F12 C53 C52 120.6(2) . . ?
C54 C53 C52 119.0(2) . . ?
F13 C54 C55 121.3(2) . . ?
F13 C54 C53 119.9(2) . . ?
C55 C54 C53 118.7(2) . . ?
F14 C55 C54 119.8(2) . . ?
F14 C55 C56 119.6(2) . . ?
C54 C55 C56 120.6(2) . . ?
F15 C56 C55 115.2(2) . . ?
F15 C56 C51 121.13(19) . . ?
C55 C56 C51 123.7(2) . . ?
C51 B1 C45 114.41(17) . . ?
C51 B1 C39 111.72(17) . . ?
C45 B1 C39 99.21(16) . . ?
C51 B1 C7 105.58(16) . . ?
C45 B1 C7 114.29(17) . . ?
C39 B1 C7 111.81(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 N1 C6 139.63(19) . . . . ?
C8 P1 N1 C6 -98.8(2) . . . . ?
C20 P1 N1 C6 20.0(2) . . . . ?
C14 P1 N1 Pd1 -47.31(18) . . . . ?
C8 P1 N1 Pd1 74.27(18) . . . . ?
C20 P1 N1 Pd1 -166.91(13) . . . . ?
C5 N2 C1 C2 3.7(3) . . . . ?
Pd1 N2 C1 C2 -165.23(18) . . . . ?
C5 N2 C1 C6 -172.9(2) . . . . ?
Pd1 N2 C1 C6 18.2(3) . . . . ?
N2 C1 C2 C3 0.1(4) . . . . ?
C6 C1 C2 C3 176.4(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C1 N2 C5 C4 -5.4(3) . . . . ?
Pd1 N2 C5 C4 162.76(17) . . . . ?
C1 N2 C5 C7 169.68(19) . . . . ?
Pd1 N2 C5 C7 -22.1(3) . . . . ?
C3 C4 C5 N2 3.5(3) . . . . ?
C3 C4 C5 C7 -171.2(2) . . . . ?
P1 N1 C6 C1 -159.51(17) . . . . ?
Pd1 N1 C6 C1 26.1(2) . . . . ?
N2 C1 C6 N1 -29.8(3) . . . . ?
C2 C1 C6 N1 153.7(2) . . . . ?
N2 C5 C7 B1 -97.7(2) . . . . ?
C4 C5 C7 B1 77.1(3) . . . . ?
N2 C5 C7 P2 35.0(2) . . . . ?
C4 C5 C7 P2 -150.20(19) . . . . ?
C26 P2 C7 C5 -169.35(13) . . . . ?
C32 P2 C7 C5 80.35(15) . . . . ?
Pd1 P2 C7 C5 -31.86(14) . . . . ?
C26 P2 C7 B1 -45.70(19) . . . . ?
C32 P2 C7 B1 -155.99(16) . . . . ?
Pd1 P2 C7 B1 91.80(16) . . . . ?
N1 P1 C8 C13 -21.5(3) . . . . ?
C14 P1 C8 C13 100.4(2) . . . . ?
C20 P1 C8 C13 -144.6(2) . . . . ?
N1 P1 C8 C9 157.8(2) . . . . ?
C14 P1 C8 C9 -80.2(2) . . . . ?
C20 P1 C8 C9 34.7(3) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
P1 C8 C9 C10 179.8(2) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C9 C8 C13 C12 1.7(4) . . . . ?
P1 C8 C13 C12 -178.9(2) . . . . ?
C11 C12 C13 C8 -1.2(5) . . . . ?
N1 P1 C14 C15 142.4(2) . . . . ?
C8 P1 C14 C15 16.1(3) . . . . ?
C20 P1 C14 C15 -95.9(2) . . . . ?
N1 P1 C14 C19 -37.3(2) . . . . ?
C8 P1 C14 C19 -163.6(2) . . . . ?
C20 P1 C14 C19 84.5(2) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
P1 C14 C15 C16 -179.2(3) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C14 -0.7(5) . . . . ?
C15 C14 C19 C18 0.2(4) . . . . ?
P1 C14 C19 C18 179.9(2) . . . . ?
N1 P1 C20 C25 105.1(2) . . . . ?
C14 P1 C20 C25 -14.6(2) . . . . ?
C8 P1 C20 C25 -129.2(2) . . . . ?
N1 P1 C20 C21 -71.6(2) . . . . ?
C14 P1 C20 C21 168.61(19) . . . . ?
C8 P1 C20 C21 54.0(2) . . . . ?
C25 C20 C21 C22 -0.7(4) . . . . ?
P1 C20 C21 C22 176.1(2) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
C21 C20 C25 C24 0.2(4) . . . . ?
P1 C20 C25 C24 -176.6(2) . . . . ?
C32 P2 C26 C27 -144.05(19) . . . . ?
C7 P2 C26 C27 105.77(19) . . . . ?
Pd1 P2 C26 C27 -21.2(2) . . . . ?
C32 P2 C26 C31 33.2(2) . . . . ?
C7 P2 C26 C31 -77.0(2) . . . . ?
Pd1 P2 C26 C31 155.96(16) . . . . ?
C31 C26 C27 C28 1.9(4) . . . . ?
P2 C26 C27 C28 179.2(2) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C29 C30 C31 C26 1.2(4) . . . . ?
C27 C26 C31 C30 -2.3(3) . . . . ?
P2 C26 C31 C30 -179.50(19) . . . . ?
C26 P2 C32 C33 102.7(2) . . . . ?
C7 P2 C32 C33 -139.7(2) . . . . ?
Pd1 P2 C32 C33 -30.7(2) . . . . ?
C26 P2 C32 C37 -75.9(2) . . . . ?
C7 P2 C32 C37 41.7(2) . . . . ?
Pd1 P2 C32 C37 150.7(2) . . . . ?
C37 C32 C33 C34 0.4(4) . . . . ?
P2 C32 C33 C34 -178.2(2) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C32 1.4(5) . . . . ?
C33 C32 C37 C36 -1.2(4) . . . . ?
P2 C32 C37 C36 177.4(2) . . . . ?
C44 C39 C40 F1 -178.9(2) . . . . ?
B1 C39 C40 F1 -6.1(3) . . . . ?
C44 C39 C40 C41 1.1(3) . . . . ?
B1 C39 C40 C41 173.9(2) . . . . ?
F1 C40 C41 F2 -0.3(4) . . . . ?
C39 C40 C41 F2 179.8(2) . . . . ?
F1 C40 C41 C42 -179.9(2) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
F2 C41 C42 F3 -0.2(4) . . . . ?
C40 C41 C42 F3 179.5(2) . . . . ?
F2 C41 C42 C43 179.9(2) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
F3 C42 C43 F4 -1.1(4) . . . . ?
C41 C42 C43 F4 178.8(2) . . . . ?
F3 C42 C43 C44 179.6(2) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
F4 C43 C44 F5 3.5(3) . . . . ?
C42 C43 C44 F5 -177.2(2) . . . . ?
F4 C43 C44 C39 -177.4(2) . . . . ?
C42 C43 C44 C39 1.9(4) . . . . ?
C40 C39 C44 F5 176.9(2) . . . . ?
B1 C39 C44 F5 5.0(4) . . . . ?
C40 C39 C44 C43 -2.1(3) . . . . ?
B1 C39 C44 C43 -173.9(2) . . . . ?
C50 C45 C46 F6 -177.44(19) . . . . ?
B1 C45 C46 F6 -7.0(3) . . . . ?
C50 C45 C46 C47 1.4(3) . . . . ?
B1 C45 C46 C47 171.8(2) . . . . ?
F6 C46 C47 F7 -1.3(3) . . . . ?
C45 C46 C47 F7 179.8(2) . . . . ?
F6 C46 C47 C48 179.0(2) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
F7 C47 C48 F8 0.4(4) . . . . ?
C46 C47 C48 F8 -179.9(2) . . . . ?
F7 C47 C48 C49 178.5(2) . . . . ?
C46 C47 C48 C49 -1.8(4) . . . . ?
F8 C48 C49 F9 0.4(4) . . . . ?
C47 C48 C49 F9 -177.7(2) . . . . ?
F8 C48 C49 C50 179.9(2) . . . . ?
C47 C48 C49 C50 1.8(4) . . . . ?
F9 C49 C50 F10 0.7(3) . . . . ?
C48 C49 C50 F10 -178.8(2) . . . . ?
F9 C49 C50 C45 179.3(2) . . . . ?
C48 C49 C50 C45 -0.2(4) . . . . ?
C46 C45 C50 F10 177.2(2) . . . . ?
B1 C45 C50 F10 7.8(4) . . . . ?
C46 C45 C50 C49 -1.4(3) . . . . ?
B1 C45 C50 C49 -170.7(2) . . . . ?
C56 C51 C52 F11 -179.63(19) . . . . ?
B1 C51 C52 F11 10.2(3) . . . . ?
C56 C51 C52 C53 0.0(3) . . . . ?
B1 C51 C52 C53 -170.2(2) . . . . ?
F11 C52 C53 F12 0.8(3) . . . . ?
C51 C52 C53 F12 -178.8(2) . . . . ?
F11 C52 C53 C54 -179.7(2) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
F12 C53 C54 F13 -0.2(4) . . . . ?
C52 C53 C54 F13 -179.6(2) . . . . ?
F12 C53 C54 C55 178.2(2) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
F13 C54 C55 F14 -0.3(4) . . . . ?
C53 C54 C55 F14 -178.7(2) . . . . ?
F13 C54 C55 C56 179.6(2) . . . . ?
C53 C54 C55 C56 1.3(4) . . . . ?
F14 C55 C56 F15 -1.2(3) . . . . ?
C54 C55 C56 F15 178.9(2) . . . . ?
F14 C55 C56 C51 179.3(2) . . . . ?
C54 C55 C56 C51 -0.6(4) . . . . ?
C52 C51 C56 F15 -179.51(19) . . . . ?
B1 C51 C56 F15 -9.8(3) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
B1 C51 C56 C55 169.7(2) . . . . ?
C52 C51 B1 C45 -51.9(3) . . . . ?
C56 C51 B1 C45 139.2(2) . . . . ?
C52 C51 B1 C39 -163.7(2) . . . . ?
C56 C51 B1 C39 27.4(3) . . . . ?
C52 C51 B1 C7 74.6(2) . . . . ?
C56 C51 B1 C7 -94.3(2) . . . . ?
C46 C45 B1 C51 172.15(19) . . . . ?
C50 C45 B1 C51 -19.0(3) . . . . ?
C46 C45 B1 C39 -68.8(2) . . . . ?
C50 C45 B1 C39 100.0(2) . . . . ?
C46 C45 B1 C7 50.3(3) . . . . ?
C50 C45 B1 C7 -140.9(2) . . . . ?
C44 C39 B1 C51 -136.1(2) . . . . ?
C40 C39 B1 C51 52.5(3) . . . . ?
C44 C39 B1 C45 102.9(2) . . . . ?
C40 C39 B1 C45 -68.5(2) . . . . ?
C44 C39 B1 C7 -18.0(3) . . . . ?
C40 C39 B1 C7 170.58(19) . . . . ?
C5 C7 B1 C51 40.9(2) . . . . ?
P2 C7 B1 C51 -81.4(2) . . . . ?
C5 C7 B1 C45 167.55(17) . . . . ?
P2 C7 B1 C45 45.3(2) . . . . ?
C5 C7 B1 C39 -80.8(2) . . . . ?
P2 C7 B1 C39 156.96(14) . . . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.082



#===END
