# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1415078'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_audit_creation_date             2014-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H33 Cl2 N4 P Pd, C2 H3 N'
_chemical_formula_sum            'C39 H36 Cl2 N5 P Pd'
_chemical_formula_weight         783.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H36 N2 Cl2 P2 Pd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5440(6)
_cell_length_b                   12.9028(13)
_cell_length_c                   13.2418(14)
_cell_angle_alpha                116.569(10)
_cell_angle_beta                 91.069(6)
_cell_angle_gamma                99.752(6)
_cell_volume                     1728.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.0706
_cell_measurement_theta_min      3.5951
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.60
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0049992000
_diffrn_orient_matrix_UB_12      -0.0574350000
_diffrn_orient_matrix_UB_13      -0.0458864000
_diffrn_orient_matrix_UB_21      -0.0116611000
_diffrn_orient_matrix_UB_22      -0.0249684000
_diffrn_orient_matrix_UB_23      0.0377172000
_diffrn_orient_matrix_UB_31      -0.0614077000
_diffrn_orient_matrix_UB_32      -0.0033104000
_diffrn_orient_matrix_UB_33      -0.0100152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4595
_reflns_number_total             7848
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.148
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2240
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), C1(H1), C9(H9), C33(H33), C29(H29), C8(H8), C36(H36),
 C21(H21), C18(H18), C15(H15), C23(H23), C25(H25), C31(H31), C22(H22), C7(H7),
 C2(H2), C14(H14), C28(H28), C34(H34), C10(H10), C35(H35), C27(H27), C24(H24),
 C17(H17), C37(H37), C30(H30), C16(H16)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd2 Pd 0.72399(5) 0.24319(5) 0.25459(5) 0.02086(19) Uani 1 1 d . . .
P1 P 0.63546(16) 0.14501(17) 0.34464(16) 0.0203(4) Uani 1 1 d . . .
N1 N 0.8364(6) -0.1385(6) -0.0186(5) 0.0301(15) Uani 1 1 d . . .
N4 N 1.0547(5) 0.1356(6) 0.2479(5) 0.0248(14) Uani 1 1 d . . .
H4 H 1.0907 0.0819 0.1995 0.030 Uiso 1 1 calc . . R
N3 N 0.9390(5) 0.3080(5) 0.3940(5) 0.0258(15) Uani 1 1 d . . .
H3 H 0.9027 0.3623 0.4411 0.031 Uiso 1 1 calc . . R
C5 C 0.8824(6) 0.2258(6) 0.2980(7) 0.0224(16) Uani 1 1 d . . .
C1 C 0.8060(7) 0.0419(7) 0.0449(6) 0.0272(17) Uani 1 1 d . . .
H1 H 0.7778 0.1097 0.0520 0.033 Uiso 1 1 calc . . R
C13 C 0.7740(7) -0.3397(7) -0.0359(7) 0.0300(18) Uani 1 1 d . . .
C12 C 0.8276(9) -0.2668(7) -0.0910(7) 0.037(2) Uani 1 1 d . . .
H12A H 0.9076 -0.2824 -0.1092 0.044 Uiso 1 1 calc . . R
H12B H 0.7791 -0.2912 -0.1633 0.044 Uiso 1 1 calc . . R
C26 C 0.7156(6) 0.0492(7) 0.3744(6) 0.0248(17) Uani 1 1 d . . .
C9 C 1.2882(7) 0.3125(8) 0.4807(8) 0.041(2) Uani 1 1 d . . .
H9 H 1.3673 0.3129 0.5020 0.049 Uiso 1 1 calc . . R
C33 C 0.4964(6) -0.0228(7) 0.1482(7) 0.0271(17) Uani 1 1 d . . .
H33 H 0.5569 0.0000 0.1103 0.033 Uiso 1 1 calc . . R
C29 C 0.8365(7) -0.0964(8) 0.4239(8) 0.039(2) Uani 1 1 d . . .
H29 H 0.8768 -0.1459 0.4409 0.047 Uiso 1 1 calc . . R
C11 C 1.1130(6) 0.2252(7) 0.3509(6) 0.0236(16) Uani 1 1 d . . .
C6 C 1.0543(6) 0.3107(7) 0.4226(7) 0.0235(16) Uani 1 1 d . . .
C8 C 1.2307(7) 0.3998(8) 0.5537(8) 0.038(2) Uani 1 1 d . . .
H8 H 1.2719 0.4602 0.6235 0.045 Uiso 1 1 calc . . R
C3 C 0.9051(7) -0.0733(7) 0.0820(6) 0.0261(17) Uani 1 1 d . . .
C36 C 0.3154(7) -0.0859(7) 0.2570(7) 0.034(2) Uani 1 1 d . . .
H36 H 0.2522 -0.1064 0.2937 0.041 Uiso 1 1 calc . . R
C20 C 0.6028(6) 0.2503(6) 0.4836(6) 0.0196(15) Uani 1 1 d . . .
C21 C 0.5749(7) 0.2170(7) 0.5697(7) 0.0298(18) Uani 1 1 d . . .
H21 H 0.5719 0.1377 0.5560 0.036 Uiso 1 1 calc . . R
N2 N 0.8873(5) 0.0387(5) 0.1219(5) 0.0218(13) Uani 1 1 d . . .
C18 C 0.6634(8) -0.3298(7) 0.0032(7) 0.038(2) Uani 1 1 d . . .
H18 H 0.6192 -0.2791 -0.0076 0.045 Uiso 1 1 calc . . R
C15 C 0.7908(10) -0.4816(9) 0.0326(9) 0.050(3) Uani 1 1 d . . .
H15 H 0.8337 -0.5349 0.0402 0.060 Uiso 1 1 calc . . R
C23 C 0.5551(7) 0.4164(8) 0.6952(7) 0.034(2) Uani 1 1 d . . .
H23 H 0.5375 0.4728 0.7663 0.041 Uiso 1 1 calc . . R
C25 C 0.6078(7) 0.3669(7) 0.5061(6) 0.0282(18) Uani 1 1 d . . .
H25 H 0.6275 0.3903 0.4490 0.034 Uiso 1 1 calc . . R
C31 C 0.6988(7) -0.0720(7) 0.3028(7) 0.034(2) Uani 1 1 d . . .
H31 H 0.6456 -0.1061 0.2355 0.040 Uiso 1 1 calc . . R
C22 C 0.5519(7) 0.3007(8) 0.6744(7) 0.036(2) Uani 1 1 d . . .
H22 H 0.5337 0.2783 0.7325 0.043 Uiso 1 1 calc . . R
C4 C 0.9454(6) 0.1359(6) 0.2274(6) 0.0200(15) Uani 1 1 d . . .
C7 C 1.1158(7) 0.3997(7) 0.5261(7) 0.0327(19) Uani 1 1 d . . .
H7 H 1.0776 0.4596 0.5767 0.039 Uiso 1 1 calc . . R
C2 C 0.7744(7) -0.0673(7) -0.0410(7) 0.0323(19) Uani 1 1 d . . .
H2 H 0.7195 -0.0914 -0.1054 0.039 Uiso 1 1 calc . . R
C14 C 0.8371(8) -0.4142(8) -0.0187(8) 0.041(2) Uani 1 1 d . . .
H14 H 0.9139 -0.4185 -0.0429 0.049 Uiso 1 1 calc . . R
C28 C 0.8561(7) 0.0236(8) 0.4954(7) 0.036(2) Uani 1 1 d . . .
H28 H 0.9102 0.0567 0.5620 0.043 Uiso 1 1 calc . . R
C34 C 0.4044(7) -0.1194(8) 0.0857(7) 0.037(2) Uani 1 1 d . . .
H34 H 0.4035 -0.1635 0.0058 0.044 Uiso 1 1 calc . . R
C10 C 1.2317(7) 0.2275(8) 0.3798(8) 0.035(2) Uani 1 1 d . . .
H10 H 1.2718 0.1698 0.3288 0.041 Uiso 1 1 calc . . R
C32 C 0.4993(6) 0.0404(6) 0.2665(6) 0.0220(16) Uani 1 1 d . . .
C35 C 0.3156(8) -0.1500(7) 0.1405(7) 0.035(2) Uani 1 1 d . . .
H35 H 0.2535 -0.2159 0.0982 0.042 Uiso 1 1 calc . . R
C27 C 0.7978(7) 0.0955(7) 0.4706(7) 0.0294(18) Uani 1 1 d . . .
H27 H 0.8136 0.1781 0.5197 0.035 Uiso 1 1 calc . . R
C24 C 0.5845(7) 0.4493(7) 0.6103(7) 0.0308(19) Uani 1 1 d . . .
H24 H 0.5885 0.5288 0.6243 0.037 Uiso 1 1 calc . . R
C17 C 0.6183(9) -0.3954(9) 0.0585(9) 0.051(3) Uani 1 1 d . . .
H17 H 0.5435 -0.3882 0.0867 0.061 Uiso 1 1 calc . . R
C37 C 0.4078(7) 0.0084(7) 0.3200(7) 0.0287(18) Uani 1 1 d . . .
H37 H 0.4083 0.0512 0.4000 0.034 Uiso 1 1 calc . . R
C30 C 0.7580(8) -0.1435(7) 0.3278(8) 0.040(2) Uani 1 1 d . . .
H30 H 0.7444 -0.2259 0.2782 0.048 Uiso 1 1 calc . . R
C19 C 0.9802(8) -0.1213(7) 0.1358(8) 0.040(2) Uani 1 1 d . . .
H19A H 1.0578 -0.1210 0.1071 0.060 Uiso 1 1 calc . . GR
H19B H 0.9425 -0.2025 0.1175 0.060 Uiso 1 1 calc . . GR
H19C H 0.9899 -0.0723 0.2183 0.060 Uiso 1 1 calc . . GR
Cl1 Cl 0.83497(18) 0.34355(17) 0.16213(17) 0.0325(5) Uani 1 1 d . . .
Cl2 Cl 0.53645(17) 0.28191(19) 0.21126(17) 0.0345(5) Uani 1 1 d . . .
C16 C 0.6819(10) -0.4716(9) 0.0728(8) 0.058(3) Uani 1 1 d . . .
H16 H 0.6502 -0.5163 0.1102 0.069 Uiso 1 1 calc . . R
C38 C 0.1179(8) 0.5582(8) 0.3063(8) 0.044(2) Uani 1 1 d . . .
H38A H 0.1929 0.5397 0.2765 0.066 Uiso 1 1 calc . . GR
H38B H 0.0575 0.4854 0.2762 0.066 Uiso 1 1 calc . . GR
H38C H 0.1284 0.5936 0.3894 0.066 Uiso 1 1 calc . . GR
C39 C 0.0802(8) 0.6426(9) 0.2715(8) 0.049(3) Uani 1 1 d . . .
N5 N 0.0523(10) 0.7088(9) 0.2482(10) 0.080(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
Pd2 P1 2.243(2) . ?
Pd2 C5 1.985(7) . ?
Pd2 Cl1 2.394(2) . ?
Pd2 Cl2 2.417(2) . ?
P1 C26 1.830(8) . ?
P1 C20 1.827(7) . ?
P1 C32 1.826(7) . ?
N1 C12 1.479(10) . ?
N1 C3 1.358(10) . ?
N1 C2 1.378(10) . ?
N4 H4 0.8800 . ?
N4 C11 1.394(9) . ?
N4 C4 1.286(9) . ?
N3 H3 0.8800 . ?
N3 C5 1.303(9) . ?
N3 C6 1.367(9) . ?
C5 C4 1.446(10) . ?
C1 H1 0.9500 . ?
C1 N2 1.393(9) . ?
C1 C2 1.338(11) . ?
C13 C12 1.494(12) . ?
C13 C18 1.392(12) . ?
C13 C14 1.390(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C26 C31 1.395(11) . ?
C26 C27 1.400(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(12) . ?
C9 C10 1.352(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(11) . ?
C33 C32 1.402(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(12) . ?
C29 C30 1.373(12) . ?
C11 C6 1.385(10) . ?
C11 C10 1.407(11) . ?
C6 C7 1.407(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.369(11) . ?
C3 N2 1.353(9) . ?
C3 C19 1.482(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(12) . ?
C36 C37 1.390(11) . ?
C20 C21 1.412(11) . ?
C20 C25 1.387(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(11) . ?
N2 C4 1.445(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(14) . ?
C15 H15 0.9500 . ?
C15 C14 1.374(14) . ?
C15 C16 1.379(15) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(12) . ?
C23 C24 1.397(12) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.380(11) . ?
C22 H22 0.9500 . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.378(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(12) . ?
C10 H10 0.9500 . ?
C32 C37 1.389(11) . ?
C35 H35 0.9500 . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.395(15) . ?
C37 H37 0.9500 . ?
C30 H30 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.481(15) . ?
C39 N5 1.119(13) . ?

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
P1 Pd2 Cl1 174.77(8) . . ?
P1 Pd2 Cl2 90.39(7) . . ?
C5 Pd2 P1 91.7(2) . . ?
C5 Pd2 Cl1 83.1(2) . . ?
C5 Pd2 Cl2 175.2(2) . . ?
Cl1 Pd2 Cl2 94.84(8) . . ?
C26 P1 Pd2 118.3(2) . . ?
C20 P1 Pd2 109.6(2) . . ?
C20 P1 C26 104.7(3) . . ?
C32 P1 Pd2 113.9(3) . . ?
C32 P1 C26 100.6(3) . . ?
C32 P1 C20 109.0(3) . . ?
C3 N1 C12 124.9(7) . . ?
C3 N1 C2 109.5(6) . . ?
C2 N1 C12 125.6(7) . . ?
C11 N4 H4 121.8 . . ?
C4 N4 H4 121.8 . . ?
C4 N4 C11 116.3(6) . . ?
C5 N3 H3 119.6 . . ?
C5 N3 C6 120.7(6) . . ?
C6 N3 H3 119.6 . . ?
N3 C5 Pd2 117.4(5) . . ?
N3 C5 C4 116.8(6) . . ?
C4 C5 Pd2 125.6(5) . . ?
N2 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
C2 C1 N2 107.8(7) . . ?
C18 C13 C12 120.5(8) . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 C18 119.4(8) . . ?
N1 C12 C13 112.8(7) . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C31 C26 P1 122.0(6) . . ?
C31 C26 C27 117.1(7) . . ?
C27 C26 P1 120.9(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.3(8) . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.4(8) . . ?
N4 C11 C10 119.0(7) . . ?
C6 C11 N4 119.9(6) . . ?
C6 C11 C10 121.1(7) . . ?
N3 C6 C11 120.8(7) . . ?
N3 C6 C7 120.8(7) . . ?
C11 C6 C7 118.4(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(8) . . ?
C7 C8 H8 119.5 . . ?
N1 C3 C19 124.6(7) . . ?
N2 C3 N1 106.7(7) . . ?
N2 C3 C19 128.6(7) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(8) . . ?
C37 C36 H36 120.0 . . ?
C21 C20 P1 121.8(6) . . ?
C25 C20 P1 119.2(6) . . ?
C25 C20 C21 119.0(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(8) . . ?
C22 C21 H21 120.2 . . ?
C1 N2 C4 127.5(6) . . ?
C3 N2 C1 108.6(6) . . ?
C3 N2 C4 123.9(6) . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 119.0(9) . . ?
C17 C18 H18 120.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(10) . . ?
C16 C15 H15 120.2 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(7) . . ?
C24 C23 H23 120.4 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.3(7) . . ?
C30 C31 H31 119.4 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(8) . . ?
C23 C22 H22 119.6 . . ?
N4 C4 C5 125.3(6) . . ?
N4 C4 N2 114.4(6) . . ?
N2 C4 C5 120.3(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
N1 C2 H2 126.3 . . ?
C1 C2 N1 107.3(7) . . ?
C1 C2 H2 126.3 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(9) . . ?
C15 C14 H14 119.3 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H28 119.8 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(7) . . ?
C35 C34 H34 120.2 . . ?
C9 C10 C11 119.4(8) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C33 C32 P1 117.5(6) . . ?
C37 C32 P1 122.7(6) . . ?
C37 C32 C33 119.1(7) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.7(8) . . ?
C34 C35 H35 119.6 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(8) . . ?
C28 C27 H27 119.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(10) . . ?
C16 C17 H17 119.6 . . ?
C36 C37 H37 119.8 . . ?
C32 C37 C36 120.3(7) . . ?
C32 C37 H37 119.8 . . ?
C29 C30 C31 120.6(8) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 C17 119.8(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N5 C39 C38 178.1(11) . . ?

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
Pd2 P1 C26 C31 -95.7(7) . . . . ?
Pd2 P1 C26 C27 83.8(7) . . . . ?
Pd2 P1 C20 C21 -163.8(5) . . . . ?
Pd2 P1 C20 C25 14.9(6) . . . . ?
Pd2 P1 C32 C33 37.6(7) . . . . ?
Pd2 P1 C32 C37 -152.4(6) . . . . ?
Pd2 C5 C4 N4 168.3(6) . . . . ?
Pd2 C5 C4 N2 -9.0(10) . . . . ?
P1 Pd2 C5 N3 -89.3(6) . . . . ?
P1 Pd2 C5 C4 97.1(6) . . . . ?
P1 C26 C31 C30 -178.5(7) . . . . ?
P1 C26 C27 C28 178.2(6) . . . . ?
P1 C20 C21 C22 179.4(6) . . . . ?
P1 C20 C25 C24 -179.6(6) . . . . ?
P1 C32 C37 C36 -168.9(6) . . . . ?
N1 C3 N2 C1 0.4(8) . . . . ?
N1 C3 N2 C4 -179.6(6) . . . . ?
N4 C11 C6 N3 0.5(11) . . . . ?
N4 C11 C6 C7 179.9(7) . . . . ?
N4 C11 C10 C9 -178.6(8) . . . . ?
N3 C5 C4 N4 -5.4(12) . . . . ?
N3 C5 C4 N2 177.3(6) . . . . ?
N3 C6 C7 C8 179.1(8) . . . . ?
C5 Pd2 P1 C26 -20.3(4) . . . . ?
C5 Pd2 P1 C20 99.4(3) . . . . ?
C5 Pd2 P1 C32 -138.2(3) . . . . ?
C5 N3 C6 C11 -1.0(11) . . . . ?
C5 N3 C6 C7 179.7(7) . . . . ?
C1 N2 C4 N4 -140.5(7) . . . . ?
C1 N2 C4 C5 37.1(11) . . . . ?
C13 C18 C17 C16 -1.1(13) . . . . ?
C12 N1 C3 N2 -179.3(7) . . . . ?
C12 N1 C3 C19 -1.2(13) . . . . ?
C12 N1 C2 C1 179.3(7) . . . . ?
C12 C13 C18 C17 -177.3(8) . . . . ?
C12 C13 C14 C15 179.4(8) . . . . ?
C26 P1 C20 C21 -36.0(7) . . . . ?
C26 P1 C20 C25 142.7(6) . . . . ?
C26 P1 C32 C33 -90.0(6) . . . . ?
C26 P1 C32 C37 80.0(7) . . . . ?
C26 C31 C30 C29 -0.8(14) . . . . ?
C9 C8 C7 C6 -0.2(13) . . . . ?
C33 C34 C35 C36 0.4(13) . . . . ?
C33 C32 C37 C36 0.8(12) . . . . ?
C29 C28 C27 C26 1.4(13) . . . . ?
C11 N4 C4 C5 5.0(11) . . . . ?
C11 N4 C4 N2 -177.6(6) . . . . ?
C11 C6 C7 C8 -0.2(12) . . . . ?
C6 N3 C5 Pd2 -171.2(6) . . . . ?
C6 N3 C5 C4 3.0(11) . . . . ?
C6 C11 C10 C9 2.0(13) . . . . ?
C8 C9 C10 C11 -2.4(14) . . . . ?
C3 N1 C12 C13 65.1(11) . . . . ?
C3 N1 C2 C1 0.8(9) . . . . ?
C3 N2 C4 N4 39.5(10) . . . . ?
C3 N2 C4 C5 -143.0(7) . . . . ?
C20 P1 C26 C31 142.0(7) . . . . ?
C20 P1 C26 C27 -38.5(7) . . . . ?
C20 P1 C32 C33 160.4(6) . . . . ?
C20 P1 C32 C37 -29.7(7) . . . . ?
C20 C21 C22 C23 0.5(12) . . . . ?
C20 C25 C24 C23 -0.2(12) . . . . ?
C21 C20 C25 C24 -0.8(11) . . . . ?
N2 C1 C2 N1 -0.5(9) . . . . ?
C18 C13 C12 N1 55.6(11) . . . . ?
C18 C13 C14 C15 2.4(13) . . . . ?
C18 C17 C16 C15 0.4(14) . . . . ?
C25 C20 C21 C22 0.7(11) . . . . ?
C31 C26 C27 C28 -2.3(12) . . . . ?
C22 C23 C24 C25 1.3(12) . . . . ?
C4 N4 C11 C6 -2.5(10) . . . . ?
C4 N4 C11 C10 178.0(7) . . . . ?
C2 N1 C12 C13 -113.2(9) . . . . ?
C2 N1 C3 N2 -0.8(9) . . . . ?
C2 N1 C3 C19 177.3(8) . . . . ?
C2 C1 N2 C3 0.1(9) . . . . ?
C2 C1 N2 C4 -179.9(7) . . . . ?
C14 C13 C12 N1 -121.5(8) . . . . ?
C14 C13 C18 C17 -0.3(12) . . . . ?
C14 C15 C16 C17 1.7(15) . . . . ?
C28 C29 C30 C31 -0.2(14) . . . . ?
C34 C33 C32 P1 168.0(6) . . . . ?
C34 C33 C32 C37 -2.3(12) . . . . ?
C10 C9 C8 C7 1.5(14) . . . . ?
C10 C11 C6 N3 180.0(7) . . . . ?
C10 C11 C6 C7 -0.7(12) . . . . ?
C32 P1 C26 C31 29.0(7) . . . . ?
C32 P1 C26 C27 -151.6(7) . . . . ?
C32 P1 C20 C21 70.9(7) . . . . ?
C32 P1 C20 C25 -110.4(6) . . . . ?
C32 C33 C34 C35 1.7(13) . . . . ?
C35 C36 C37 C32 1.3(12) . . . . ?
C27 C26 C31 C30 2.0(13) . . . . ?
C24 C23 C22 C21 -1.5(13) . . . . ?
C37 C36 C35 C34 -1.9(13) . . . . ?
C30 C29 C28 C27 -0.1(14) . . . . ?
C19 C3 N2 C1 -177.5(8) . . . . ?
C19 C3 N2 C4 2.5(12) . . . . ?
Cl1 Pd2 P1 C26 -14.0(9) . . . . ?
Cl1 Pd2 P1 C20 105.8(9) . . . . ?
Cl1 Pd2 P1 C32 -131.8(8) . . . . ?
Cl1 Pd2 C5 N3 91.3(6) . . . . ?
Cl1 Pd2 C5 C4 -82.3(6) . . . . ?
Cl2 Pd2 P1 C26 164.0(3) . . . . ?
Cl2 Pd2 P1 C20 -76.3(2) . . . . ?
Cl2 Pd2 P1 C32 46.1(3) . . . . ?
Cl2 Pd2 C5 N3 26(3) . . . . ?
Cl2 Pd2 C5 C4 -148(2) . . . . ?
C16 C15 C14 C13 -3.1(14) . . . . ?

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1415076'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_audit_creation_date             2014-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H39 Cl2 N4 P Pd, 2(C2 H3 N)'
_chemical_formula_sum            'C45 H45 Cl2 N6 P Pd'
_chemical_formula_weight         878.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 Cl2 N3 P1 Pd1'
_chemical_oxdiff_usercomment     '150K, YELLOW, BLOCK, .42, .32 .24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.5933(3)
_cell_length_b                   15.7459(4)
_cell_length_c                   25.1218(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.177(3)
_cell_angle_gamma                90.00
_cell_volume                     4183.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1236
_cell_measurement_theta_min      3.5568
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         3.56
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   46.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   17.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -93.00  -68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -53.00   45.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0585  -37.0000  -60.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0481235000
_diffrn_orient_matrix_UB_12      0.0012203000
_diffrn_orient_matrix_UB_13      0.0185317000
_diffrn_orient_matrix_UB_21      0.0395082000
_diffrn_orient_matrix_UB_22      -0.0229461000
_diffrn_orient_matrix_UB_23      0.0186514000
_diffrn_orient_matrix_UB_31      0.0249197000
_diffrn_orient_matrix_UB_32      0.0387408000
_diffrn_orient_matrix_UB_33      0.0104844000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7770
_reflns_number_total             9765
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+2.3419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C29(H29), C34(H34), C32(H32), C1(H1), C35(H35), C33(H33), C15(H15),
 C8(H8), C31(H31), C27(H27), C28(H28), C7(H7), C41(H41), C37(H37), C2(H2),
 C40(H40), C25(H25), C10(H10), C26(H26), C14(H14), C16(H16), C9(H9), C39(H39),
 C38(H38)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.053155(15) 0.298321(10) 0.418456(7) 0.01288(5) Uani 1 d . . .
P1 P 0.26027(5) 0.32631(3) 0.43205(2) 0.01358(11) Uani 1 d . . .
N2 N 0.04654(16) 0.23643(11) 0.54690(7) 0.0130(4) Uani 1 d . . .
N4 N 0.10992(16) 0.09951(11) 0.53369(7) 0.0143(4) Uani 1 d . . .
N1 N 0.03642(16) 0.30232(11) 0.62236(7) 0.0153(4) Uani 1 d . . .
N3 N 0.10720(17) 0.12200(11) 0.42288(7) 0.0162(4) Uani 1 d . . .
C4 C 0.07934(18) 0.17072(13) 0.51012(8) 0.0127(4) Uani 1 d . . .
C30 C 0.35022(19) 0.25320(13) 0.47607(9) 0.0162(5) Uani 1 d . . .
C11 C 0.14304(19) 0.03449(13) 0.50167(9) 0.0139(4) Uani 1 d . . .
C3 C 0.08427(19) 0.23477(13) 0.59876(9) 0.0153(4) Uani 1 d . . .
H3 H 0.1363 0.1925 0.6158 0.018 Uiso 1 calc . . R
C6 C 0.1391(2) 0.04521(13) 0.44573(9) 0.0156(4) Uani 1 d . . .
C29 C 0.2751(2) 0.30610(15) 0.32266(9) 0.0233(5) Uani 1 d . . .
H29 H 0.1855 0.3031 0.3218 0.028 Uiso 1 calc . . R
C34 C 0.4317(2) 0.20584(16) 0.56266(10) 0.0269(5) Uani 1 d . . .
H34 H 0.4471 0.2163 0.5997 0.032 Uiso 1 calc . . R
C32 C 0.4450(2) 0.11426(15) 0.48750(11) 0.0287(6) Uani 1 d . . .
H32 H 0.4694 0.0616 0.4727 0.034 Uiso 1 calc . . R
C36 C 0.2897(2) 0.43239(13) 0.45885(9) 0.0163(4) Uani 1 d . . .
C21 C 0.2445(2) 0.41074(15) 0.66117(10) 0.0253(5) Uani 1 d . . .
H21 H 0.2093 0.4070 0.6235 0.030 Uiso 1 calc . . R
C1 C -0.0298(2) 0.30710(13) 0.53789(9) 0.0165(4) Uani 1 d . . .
H1 H -0.0704 0.3234 0.5048 0.020 Uiso 1 calc . . R
C35 C 0.3731(2) 0.26778(15) 0.53039(10) 0.0209(5) Uani 1 d . . .
H35 H 0.3487 0.3202 0.5455 0.025 Uiso 1 calc . . R
C33 C 0.4674(2) 0.12947(15) 0.54125(11) 0.0284(6) Uani 1 d . . .
H33 H 0.5074 0.0874 0.5635 0.034 Uiso 1 calc . . R
C15 C 0.0695(2) 0.35918(16) 0.78576(10) 0.0285(6) Uani 1 d . . .
H15 H 0.0757 0.3729 0.8226 0.034 Uiso 1 calc . . R
C8 C 0.2128(2) -0.09815(14) 0.43656(10) 0.0232(5) Uani 1 d . . .
H8 H 0.2384 -0.1436 0.4147 0.028 Uiso 1 calc . . R
C31 C 0.3871(2) 0.17540(14) 0.45508(10) 0.0220(5) Uani 1 d . . .
H31 H 0.3721 0.1644 0.4181 0.026 Uiso 1 calc . . R
C27 C 0.4683(3) 0.30418(17) 0.27688(11) 0.0330(6) Uani 1 d . . .
H27 H 0.5105 0.3007 0.2446 0.040 Uiso 1 calc . . R
C18 C -0.1390(2) 0.22312(15) 0.69118(10) 0.0264(6) Uani 1 d . . .
H18 H -0.1120 0.1987 0.6569 0.032 Uiso 1 calc . . R
C28 C 0.3380(3) 0.29811(18) 0.27593(10) 0.0355(6) Uani 1 d . . .
H28 H 0.2913 0.2884 0.2431 0.043 Uiso 1 calc . . R
C7 C 0.1743(2) -0.02307(14) 0.41338(10) 0.0216(5) Uani 1 d . . .
H7 H 0.1713 -0.0170 0.3757 0.026 Uiso 1 calc . . R
C12 C 0.0500(2) 0.32119(13) 0.67932(9) 0.0177(5) Uani 1 d . . .
C41 C 0.3700(2) 0.48994(15) 0.43596(10) 0.0245(5) Uani 1 d . . .
H41 H 0.4156 0.4736 0.4061 0.029 Uiso 1 calc . . R
C37 C 0.2224(2) 0.45824(14) 0.50227(9) 0.0216(5) Uani 1 d . . .
H37 H 0.1655 0.4199 0.5176 0.026 Uiso 1 calc . . R
C13 C -0.0354(2) 0.28282(14) 0.71240(9) 0.0201(5) Uani 1 d . . .
C2 C -0.0357(2) 0.34831(14) 0.58458(9) 0.0181(5) Uani 1 d . . .
H2 H -0.0808 0.3993 0.5906 0.022 Uiso 1 calc . . R
C24 C 0.3436(2) 0.31842(13) 0.37071(9) 0.0164(5) Uani 1 d . . .
C40 C 0.3837(2) 0.57129(15) 0.45670(11) 0.0302(6) Uani 1 d . . .
H40 H 0.4382 0.6105 0.4407 0.036 Uiso 1 calc . . R
C25 C 0.4756(2) 0.32175(14) 0.37169(10) 0.0224(5) Uani 1 d . . .
H25 H 0.5230 0.3284 0.4046 0.027 Uiso 1 calc . . R
C20 C -0.2623(3) 0.27222(19) 0.67906(13) 0.0425(7) Uani 1 d . . .
H20A H -0.2931 0.2947 0.7123 0.064 Uiso 1 calc . . GR
H20B H -0.3258 0.2340 0.6623 0.064 Uiso 1 calc . . GR
H20C H -0.2466 0.3193 0.6548 0.064 Uiso 1 calc . . GR
C10 C 0.1797(2) -0.04441(13) 0.52446(10) 0.0194(5) Uani 1 d . . .
H10 H 0.1798 -0.0524 0.5619 0.023 Uiso 1 calc . . R
C26 C 0.5373(2) 0.31531(15) 0.32464(11) 0.0277(6) Uani 1 d . . .
H26 H 0.6270 0.3185 0.3252 0.033 Uiso 1 calc . . R
C23 C 0.2829(2) 0.50251(15) 0.67222(11) 0.0306(6) Uani 1 d . . .
H23A H 0.3241 0.5068 0.7080 0.046 Uiso 1 calc . . GR
H23B H 0.2075 0.5387 0.6700 0.046 Uiso 1 calc . . GR
H23C H 0.3417 0.5211 0.6458 0.046 Uiso 1 calc . . GR
C22 C 0.3611(3) 0.35425(17) 0.66663(13) 0.0406(7) Uani 1 d . . .
H22A H 0.4217 0.3718 0.6407 0.061 Uiso 1 calc . . GR
H22B H 0.3364 0.2950 0.6600 0.061 Uiso 1 calc . . GR
H22C H 0.4002 0.3595 0.7027 0.061 Uiso 1 calc . . GR
C5 C 0.07980(19) 0.18622(13) 0.45372(8) 0.0142(4) Uani 1 d . . .
C14 C -0.0219(2) 0.30305(15) 0.76667(9) 0.0249(5) Uani 1 d . . .
H14 H -0.0767 0.2776 0.7908 0.030 Uiso 1 calc . . R
C16 C 0.1524(2) 0.39583(16) 0.75178(10) 0.0278(6) Uani 1 d . . .
H16 H 0.2152 0.4341 0.7657 0.033 Uiso 1 calc . . R
C9 C 0.2150(2) -0.10898(14) 0.49226(10) 0.0218(5) Uani 1 d . . .
H9 H 0.2413 -0.1617 0.5075 0.026 Uiso 1 calc . . R
C19 C -0.1617(3) 0.14924(18) 0.72887(13) 0.0444(8) Uani 1 d . . .
H19A H -0.0824 0.1184 0.7364 0.067 Uiso 1 calc . . GR
H19B H -0.2248 0.1107 0.7122 0.067 Uiso 1 calc . . GR
H19C H -0.1926 0.1712 0.7623 0.067 Uiso 1 calc . . GR
C17 C 0.1450(2) 0.37730(14) 0.69729(9) 0.0205(5) Uani 1 d . . .
C39 C 0.3189(2) 0.59572(15) 0.50036(11) 0.0272(6) Uani 1 d . . .
H39 H 0.3300 0.6513 0.5146 0.033 Uiso 1 calc . . R
C38 C 0.2378(2) 0.53940(15) 0.52329(10) 0.0250(5) Uani 1 d . . .
H38 H 0.1929 0.5561 0.5533 0.030 Uiso 1 calc . . R
Cl1 Cl -0.16363(5) 0.26291(4) 0.40198(2) 0.02117(12) Uani 1 d . . .
Cl2 Cl 0.03078(5) 0.43368(3) 0.37520(2) 0.02394(13) Uani 1 d . . .
C43 C 0.1803(3) 0.45448(19) 0.21659(14) 0.0498(8) Uani 1 d . . .
N5 N 0.1649(4) 0.41524(19) 0.17937(13) 0.0794(11) Uani 1 d . . .
C42 C 0.2028(4) 0.5042(2) 0.26478(13) 0.0547(9) Uani 1 d . . .
H42A H 0.1761 0.5630 0.2581 0.082 Uiso 1 calc . . GR
H42B H 0.2932 0.5030 0.2755 0.082 Uiso 1 calc . . GR
H42C H 0.1544 0.4801 0.2933 0.082 Uiso 1 calc . . GR
C44 C 0.6172(4) 0.0981(2) 0.34954(16) 0.0665(11) Uani 1 d . . .
H44A H 0.6120 0.1442 0.3234 0.100 Uiso 1 calc . . GR
H44B H 0.7003 0.0709 0.3491 0.100 Uiso 1 calc . . GR
H44C H 0.6052 0.1211 0.3852 0.100 Uiso 1 calc . . GR
C45 C 0.5197(4) 0.0360(3) 0.33626(15) 0.0674(11) Uani 1 d . . .
N6 N 0.4438(5) -0.0121(4) 0.32717(18) 0.1313(19) Uani 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 P1 2.2454(6) . ?
Pd1 C5 1.988(2) . ?
Pd1 Cl1 2.3771(5) . ?
Pd1 Cl2 2.3981(5) . ?
P1 C30 1.827(2) . ?
P1 C36 1.821(2) . ?
P1 C24 1.822(2) . ?
N2 C4 1.442(3) . ?
N2 C3 1.341(3) . ?
N2 C1 1.387(3) . ?
N4 C4 1.300(3) . ?
N4 C11 1.360(3) . ?
N1 C3 1.332(3) . ?
N1 C12 1.461(3) . ?
N1 C2 1.389(3) . ?
N3 C6 1.373(3) . ?
N3 C5 1.316(3) . ?
C4 C5 1.438(3) . ?
C30 C35 1.392(3) . ?
C30 C31 1.398(3) . ?
C11 C6 1.414(3) . ?
C11 C10 1.413(3) . ?
C3 H3 0.9500 . ?
C6 C7 1.410(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(3) . ?
C29 C24 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C34 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(4) . ?
C32 C31 1.382(3) . ?
C36 C41 1.389(3) . ?
C36 C37 1.396(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.523(3) . ?
C21 C22 1.522(4) . ?
C21 C17 1.522(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.345(3) . ?
C35 H35 0.9500 . ?
C33 H33 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.377(4) . ?
C15 C16 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.370(3) . ?
C8 C9 1.409(3) . ?
C31 H31 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C27 C26 1.381(4) . ?
C18 H18 1.0000 . ?
C18 C13 1.519(3) . ?
C18 C20 1.533(4) . ?
C18 C19 1.527(4) . ?
C28 H28 0.9500 . ?
C7 H7 0.9500 . ?
C12 C13 1.399(3) . ?
C12 C17 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(3) . ?
C13 C14 1.400(3) . ?
C2 H2 0.9500 . ?
C24 C25 1.398(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.364(3) . ?
C26 H26 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.398(3) . ?
C9 H9 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.382(3) . ?
C38 H38 0.9500 . ?
C43 N5 1.125(4) . ?
C43 C42 1.450(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.447(6) . ?
C45 N6 1.119(5) . ?

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
P1 Pd1 Cl1 177.37(2) . . ?
P1 Pd1 Cl2 88.03(2) . . ?
C5 Pd1 P1 89.61(6) . . ?
C5 Pd1 Cl1 88.93(6) . . ?
C5 Pd1 Cl2 177.47(6) . . ?
Cl1 Pd1 Cl2 93.40(2) . . ?
C30 P1 Pd1 116.15(7) . . ?
C36 P1 Pd1 112.44(7) . . ?
C36 P1 C30 106.33(10) . . ?
C36 P1 C24 107.13(10) . . ?
C24 P1 Pd1 111.90(8) . . ?
C24 P1 C30 102.02(10) . . ?
C3 N2 C4 122.59(18) . . ?
C3 N2 C1 108.29(17) . . ?
C1 N2 C4 129.05(18) . . ?
C4 N4 C11 116.47(18) . . ?
C3 N1 C12 125.42(18) . . ?
C3 N1 C2 108.71(18) . . ?
C2 N1 C12 125.72(17) . . ?
C5 N3 C6 119.21(19) . . ?
N4 C4 N2 112.93(18) . . ?
N4 C4 C5 125.48(19) . . ?
C5 C4 N2 121.57(18) . . ?
C35 C30 P1 123.11(17) . . ?
C35 C30 C31 118.5(2) . . ?
C31 C30 P1 118.09(17) . . ?
N4 C11 C6 120.25(18) . . ?
N4 C11 C10 119.7(2) . . ?
C10 C11 C6 120.00(19) . . ?
N2 C3 H3 125.8 . . ?
N1 C3 N2 108.45(19) . . ?
N1 C3 H3 125.8 . . ?
N3 C6 C11 120.92(19) . . ?
N3 C6 C7 119.8(2) . . ?
C7 C6 C11 119.2(2) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
C24 C29 C28 119.8(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C41 C36 P1 122.76(17) . . ?
C41 C36 C37 118.9(2) . . ?
C37 C36 P1 118.18(16) . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C22 C21 C23 109.3(2) . . ?
C22 C21 C17 109.2(2) . . ?
C17 C21 H21 108.0 . . ?
C17 C21 C23 114.0(2) . . ?
N2 C1 H1 126.3 . . ?
C2 C1 N2 107.44(19) . . ?
C2 C1 H1 126.3 . . ?
C30 C35 C34 120.2(2) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C13 C18 H18 107.7 . . ?
C13 C18 C20 110.4(2) . . ?
C13 C18 C19 112.9(2) . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C19 C18 C20 110.2(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
C13 C12 N1 117.55(19) . . ?
C17 C12 N1 118.40(19) . . ?
C17 C12 C13 124.0(2) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0(2) . . ?
C40 C41 H41 120.0 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C12 C13 C18 122.5(2) . . ?
C12 C13 C14 116.5(2) . . ?
C14 C13 C18 121.0(2) . . ?
N1 C2 H2 126.5 . . ?
C1 C2 N1 107.09(19) . . ?
C1 C2 H2 126.5 . . ?
C29 C24 P1 119.44(16) . . ?
C29 C24 C25 119.6(2) . . ?
C25 C24 P1 120.89(18) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C5 Pd1 116.78(15) . . ?
N3 C5 C4 117.55(19) . . ?
C4 C5 Pd1 125.55(15) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C17 C21 122.5(2) . . ?
C12 C17 C16 116.7(2) . . ?
C16 C17 C21 120.6(2) . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
N5 C43 C42 178.7(5) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
N6 C45 C44 178.4(5) . . ?

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
Pd1 P1 C30 C35 -94.31(18) . . . . ?
Pd1 P1 C30 C31 79.38(17) . . . . ?
Pd1 P1 C36 C41 -127.61(18) . . . . ?
Pd1 P1 C36 C37 48.41(19) . . . . ?
Pd1 P1 C24 C29 6.8(2) . . . . ?
Pd1 P1 C24 C25 -171.01(15) . . . . ?
P1 Pd1 C5 N3 -89.86(15) . . . . ?
P1 Pd1 C5 C4 86.06(17) . . . . ?
P1 C30 C35 C34 173.78(17) . . . . ?
P1 C30 C31 C32 -173.99(18) . . . . ?
P1 C36 C41 C40 176.8(2) . . . . ?
P1 C36 C37 C38 -177.87(18) . . . . ?
P1 C24 C25 C26 179.75(18) . . . . ?
N2 C4 C5 Pd1 6.1(3) . . . . ?
N2 C4 C5 N3 -178.01(18) . . . . ?
N2 C1 C2 N1 -0.5(2) . . . . ?
N4 C4 C5 Pd1 -172.25(16) . . . . ?
N4 C4 C5 N3 3.7(3) . . . . ?
N4 C11 C6 N3 2.7(3) . . . . ?
N4 C11 C6 C7 179.80(19) . . . . ?
N4 C11 C10 C9 -178.8(2) . . . . ?
N1 C12 C13 C18 0.3(3) . . . . ?
N1 C12 C13 C14 -178.92(19) . . . . ?
N1 C12 C17 C21 -7.7(3) . . . . ?
N1 C12 C17 C16 178.0(2) . . . . ?
N3 C6 C7 C8 176.4(2) . . . . ?
C4 N2 C3 N1 -178.30(17) . . . . ?
C4 N2 C1 C2 177.95(19) . . . . ?
C4 N4 C11 C6 -2.1(3) . . . . ?
C4 N4 C11 C10 178.83(19) . . . . ?
C30 P1 C36 C41 104.2(2) . . . . ?
C30 P1 C36 C37 -79.75(19) . . . . ?
C30 P1 C24 C29 131.66(18) . . . . ?
C30 P1 C24 C25 -46.17(19) . . . . ?
C11 N4 C4 N2 -179.52(16) . . . . ?
C11 N4 C4 C5 -1.1(3) . . . . ?
C11 C6 C7 C8 -0.7(3) . . . . ?
C11 C10 C9 C8 -1.2(3) . . . . ?
C3 N2 C4 N4 21.5(3) . . . . ?
C3 N2 C4 C5 -157.04(19) . . . . ?
C3 N2 C1 C2 0.9(2) . . . . ?
C3 N1 C12 C13 -84.1(3) . . . . ?
C3 N1 C12 C17 97.1(3) . . . . ?
C3 N1 C2 C1 -0.2(2) . . . . ?
C6 N3 C5 Pd1 173.43(15) . . . . ?
C6 N3 C5 C4 -2.8(3) . . . . ?
C6 C11 C10 C9 2.1(3) . . . . ?
C29 C24 C25 C26 1.9(3) . . . . ?
C36 P1 C30 C35 31.6(2) . . . . ?
C36 P1 C30 C31 -154.67(17) . . . . ?
C36 P1 C24 C29 -116.84(18) . . . . ?
C36 P1 C24 C25 65.32(19) . . . . ?
C36 C41 C40 C39 0.5(4) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C1 N2 C4 N4 -155.1(2) . . . . ?
C1 N2 C4 C5 26.3(3) . . . . ?
C1 N2 C3 N1 -1.1(2) . . . . ?
C35 C30 C31 C32 0.0(3) . . . . ?
C35 C34 C33 C32 0.0(4) . . . . ?
C33 C34 C35 C30 -0.1(3) . . . . ?
C33 C32 C31 C30 -0.1(4) . . . . ?
C15 C16 C17 C21 -173.8(2) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C31 C30 C35 C34 0.1(3) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C18 C13 C14 C15 -178.0(2) . . . . ?
C28 C29 C24 P1 -178.56(19) . . . . ?
C28 C29 C24 C25 -0.7(3) . . . . ?
C28 C27 C26 C25 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C12 N1 C3 N2 176.55(18) . . . . ?
C12 N1 C2 C1 -175.94(19) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C41 C36 C37 C38 -1.7(3) . . . . ?
C41 C40 C39 C38 -1.1(4) . . . . ?
C37 C36 C41 C40 0.8(4) . . . . ?
C13 C12 C17 C21 173.6(2) . . . . ?
C13 C12 C17 C16 -0.7(3) . . . . ?
C2 N1 C3 N2 0.8(2) . . . . ?
C2 N1 C12 C13 90.9(3) . . . . ?
C2 N1 C12 C17 -87.8(3) . . . . ?
C24 P1 C30 C35 143.73(18) . . . . ?
C24 P1 C30 C31 -42.58(19) . . . . ?
C24 P1 C36 C41 -4.3(2) . . . . ?
C24 P1 C36 C37 171.75(17) . . . . ?
C24 C29 C28 C27 -1.4(4) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C40 C39 C38 C37 0.2(4) . . . . ?
C20 C18 C13 C12 -93.5(3) . . . . ?
C20 C18 C13 C14 85.7(3) . . . . ?
C10 C11 C6 N3 -178.16(19) . . . . ?
C10 C11 C6 C7 -1.1(3) . . . . ?
C26 C27 C28 C29 2.3(4) . . . . ?
C23 C21 C17 C12 143.8(2) . . . . ?
C23 C21 C17 C16 -42.2(3) . . . . ?
C22 C21 C17 C12 -93.6(3) . . . . ?
C22 C21 C17 C16 80.5(3) . . . . ?
C5 Pd1 P1 C30 -10.60(10) . . . . ?
C5 Pd1 P1 C36 -133.40(10) . . . . ?
C5 Pd1 P1 C24 105.98(9) . . . . ?
C5 N3 C6 C11 -0.1(3) . . . . ?
C5 N3 C6 C7 -177.12(19) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C16 C15 C14 C13 -1.4(4) . . . . ?
C9 C8 C7 C6 1.5(3) . . . . ?
C19 C18 C13 C12 142.6(2) . . . . ?
C19 C18 C13 C14 -38.2(3) . . . . ?
C17 C12 C13 C18 179.0(2) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
Cl1 Pd1 P1 C30 -66.6(5) . . . . ?
Cl1 Pd1 P1 C36 170.6(5) . . . . ?
Cl1 Pd1 P1 C24 50.0(5) . . . . ?
Cl1 Pd1 C5 N3 87.96(15) . . . . ?
Cl1 Pd1 C5 C4 -96.11(17) . . . . ?
Cl2 Pd1 P1 C30 170.32(8) . . . . ?
Cl2 Pd1 P1 C36 47.52(8) . . . . ?
Cl2 Pd1 P1 C24 -73.11(7) . . . . ?
Cl2 Pd1 C5 N3 -68.6(15) . . . . ?
Cl2 Pd1 C5 C4 107.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1415075'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_audit_creation_date             2014-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'F6 P, C20 H18 Cl N4'
_chemical_formula_sum            'C20 H18 Cl F6 N4 P'
_chemical_formula_weight         494.80
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 N4 P1 F6'
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z'

_cell_length_a                   24.3122(14)
_cell_length_b                   8.5288(6)
_cell_length_c                   10.4839(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2173.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0854
_cell_measurement_theta_min      3.9680
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14085
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.98
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00   -2.00   1.0000   53.0600
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00    4.00   1.0000   53.0600
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -37.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   25.00   1.0000   53.0600
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   65.00   1.0000   53.0600
omega____ theta____ kappa____ phi______ frames
    -       19.0585  178.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  -93.00  -68.00   1.0000   53.0600
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   53.00   1.0000   53.0600
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000    0.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0288063000
_diffrn_orient_matrix_UB_12      0.0128756000
_diffrn_orient_matrix_UB_13      0.0017757000
_diffrn_orient_matrix_UB_21      -0.0006687000
_diffrn_orient_matrix_UB_22      -0.0260605000
_diffrn_orient_matrix_UB_23      0.0642113000
_diffrn_orient_matrix_UB_31      0.0045388000
_diffrn_orient_matrix_UB_32      0.0779392000
_diffrn_orient_matrix_UB_33      0.0212179000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2950
_reflns_number_total             5084
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(15)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1167P)²+0.5785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2391
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2), C16(H16), C14(H14), C10(H10), C7(H7), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
P1 P 0.59708(7) 0.05449(18) 0.47309(19) 0.0666(5) Uani 1 d . . .
Cl1 Cl 0.66878(7) 0.5850(2) 0.56495(19) 0.0856(6) Uani 1 d . . .
N2 N 0.55256(16) 0.6181(5) 0.6821(4) 0.0480(9) Uani 1 d . . .
N4 N 0.58423(17) 0.7552(5) 0.8569(4) 0.0487(9) Uani 1 d . . .
N1 N 0.47257(16) 0.5937(5) 0.5940(4) 0.0502(10) Uani 1 d . . .
C3 C 0.50376(18) 0.6881(6) 0.6651(5) 0.0473(11) Uani 1 d . . .
H3 H 0.4932 0.7875 0.6979 0.057 Uiso 1 calc . . R
C4 C 0.59739(19) 0.6841(5) 0.7518(5) 0.0457(11) Uani 1 d . . .
F6 F 0.65312(18) 0.0133(8) 0.4156(6) 0.126(2) Uani 1 d . . .
N3 N 0.69304(18) 0.7352(5) 0.7694(5) 0.0598(12) Uani 1 d . . .
F5 F 0.5397(2) 0.0991(9) 0.5321(8) 0.170(3) Uani 1 d . . .
C5 C 0.6526(2) 0.6761(6) 0.7077(6) 0.0527(12) Uani 1 d . . .
C1 C 0.5516(2) 0.4742(7) 0.6198(7) 0.0637(15) Uani 1 d . . .
H1 H 0.5809 0.4006 0.6160 0.076 Uiso 1 calc . . R
C11 C 0.6263(2) 0.8214(6) 0.9259(5) 0.0553(13) Uani 1 d . . .
C12 C 0.41774(19) 0.6232(6) 0.5451(5) 0.0493(12) Uani 1 d . . .
C2 C 0.5019(2) 0.4583(6) 0.5660(7) 0.0631(16) Uani 1 d . . .
H2 H 0.4892 0.3712 0.5179 0.076 Uiso 1 calc . . R
C13 C 0.3734(2) 0.5545(6) 0.6028(5) 0.0545(13) Uani 1 d . . .
C16 C 0.3621(2) 0.7266(7) 0.3794(6) 0.0619(14) Uani 1 d . . .
H16 H 0.3576 0.7886 0.3048 0.074 Uiso 1 calc . . R
C6 C 0.6807(2) 0.8090(6) 0.8827(6) 0.0575(14) Uani 1 d . . .
C14 C 0.3223(2) 0.5708(7) 0.5466(6) 0.0638(15) Uani 1 d . . .
H14 H 0.2910 0.5249 0.5860 0.077 Uiso 1 calc . . R
C19 C 0.2601(3) 0.6708(9) 0.3717(8) 0.086(2) Uani 1 d . . .
H19A H 0.2613 0.7569 0.3099 0.129 Uiso 1 calc . . GR
H19B H 0.2325 0.6938 0.4372 0.129 Uiso 1 calc . . GR
H19C H 0.2504 0.5732 0.3279 0.129 Uiso 1 calc . . GR
F1 F 0.5666(3) 0.0315(11) 0.3422(6) 0.163(3) Uani 1 d . . .
C15 C 0.3162(2) 0.6530(7) 0.4340(6) 0.0603(14) Uani 1 d . . .
C17 C 0.4137(2) 0.7100(6) 0.4327(6) 0.0560(13) Uani 1 d . . .
C20 C 0.4635(2) 0.7890(8) 0.3708(7) 0.0745(17) Uani 1 d . . .
H20A H 0.4753 0.8777 0.4234 0.112 Uiso 1 calc . . GR
H20B H 0.4534 0.8266 0.2856 0.112 Uiso 1 calc . . GR
H20C H 0.4936 0.7131 0.3636 0.112 Uiso 1 calc . . GR
C10 C 0.6148(3) 0.9008(7) 1.0393(6) 0.0723(16) Uani 1 d . . .
H10 H 0.5781 0.9095 1.0692 0.087 Uiso 1 calc . . R
C18 C 0.3783(3) 0.4633(9) 0.7270(7) 0.085(2) Uani 1 d . . .
H18A H 0.4130 0.4046 0.7275 0.127 Uiso 1 calc . . GR
H18B H 0.3474 0.3901 0.7345 0.127 Uiso 1 calc . . GR
H18C H 0.3778 0.5365 0.7991 0.127 Uiso 1 calc . . GR
C7 C 0.7240(3) 0.8767(8) 0.9544(8) 0.0791(19) Uani 1 d . . .
H7 H 0.7610 0.8675 0.9263 0.095 Uiso 1 calc . . R
C9 C 0.6571(4) 0.9656(10) 1.1067(8) 0.097(2) Uani 1 d . . .
H9 H 0.6496 1.0192 1.1842 0.116 Uiso 1 calc . . R
C8 C 0.7122(4) 0.9539(9) 1.0623(9) 0.093(2) Uani 1 d . . .
H8 H 0.7410 1.0013 1.1097 0.112 Uiso 1 calc . . R
F3 F 0.6247(3) 0.082(2) 0.5968(8) 0.286(8) Uani 1 d . . .
F4 F 0.5834(3) -0.1131(7) 0.5028(10) 0.188(4) Uani 1 d . . .
F2 F 0.6079(5) 0.2198(7) 0.447(2) 0.311(9) Uani 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
P1 F6 1.531(5) . ?
P1 F5 1.572(6) . ?
P1 F1 1.572(7) . ?
P1 F3 1.480(7) . ?
P1 F4 1.500(6) . ?
P1 F2 1.460(7) . ?
Cl1 C5 1.732(6) . ?
N2 C3 1.340(6) . ?
N2 C4 1.428(6) . ?
N2 C1 1.390(7) . ?
N4 C4 1.298(7) . ?
N4 C11 1.374(7) . ?
N1 C3 1.334(6) . ?
N1 C12 1.450(6) . ?
N1 C2 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(7) . ?
N3 C5 1.281(7) . ?
N3 C6 1.377(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.340(8) . ?
C11 C6 1.402(8) . ?
C11 C10 1.396(9) . ?
C12 C13 1.368(7) . ?
C12 C17 1.395(8) . ?
C2 H2 0.9500 . ?
C13 C14 1.381(8) . ?
C13 C18 1.522(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.403(8) . ?
C16 C17 1.381(8) . ?
C6 C7 1.417(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C15 1.519(8) . ?
C17 C20 1.530(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.364(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.339(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.421(12) . ?
C8 H8 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
F6 P1 F5 179.2(4) . . ?
F6 P1 F1 92.7(3) . . ?
F5 P1 F1 87.5(4) . . ?
F3 P1 F6 88.7(4) . . ?
F3 P1 F5 91.1(4) . . ?
F3 P1 F1 177.8(7) . . ?
F3 P1 F4 94.1(8) . . ?
F4 P1 F6 93.5(4) . . ?
F4 P1 F5 87.3(4) . . ?
F4 P1 F1 87.6(5) . . ?
F2 P1 F6 89.2(5) . . ?
F2 P1 F5 90.0(5) . . ?
F2 P1 F1 92.3(9) . . ?
F2 P1 F3 85.9(9) . . ?
F2 P1 F4 177.3(6) . . ?
C3 N2 C4 124.6(4) . . ?
C3 N2 C1 108.4(4) . . ?
C1 N2 C4 127.0(4) . . ?
C4 N4 C11 117.1(4) . . ?
C3 N1 C12 128.0(4) . . ?
C3 N1 C2 109.1(4) . . ?
C2 N1 C12 122.8(4) . . ?
N2 C3 H3 126.0 . . ?
N1 C3 N2 108.0(4) . . ?
N1 C3 H3 126.0 . . ?
N4 C4 N2 115.5(4) . . ?
N4 C4 C5 122.1(4) . . ?
C5 C4 N2 122.4(5) . . ?
C5 N3 C6 116.6(5) . . ?
C4 C5 Cl1 121.2(4) . . ?
N3 C5 Cl1 116.0(4) . . ?
N3 C5 C4 122.8(5) . . ?
N2 C1 H1 126.2 . . ?
C2 C1 N2 107.6(5) . . ?
C2 C1 H1 126.2 . . ?
N4 C11 C6 120.0(5) . . ?
N4 C11 C10 120.0(6) . . ?
C10 C11 C6 120.0(5) . . ?
C13 C12 N1 119.6(5) . . ?
C13 C12 C17 123.0(5) . . ?
C17 C12 N1 117.1(5) . . ?
N1 C2 H2 126.6 . . ?
C1 C2 N1 106.9(5) . . ?
C1 C2 H2 126.6 . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 C18 122.3(5) . . ?
C14 C13 C18 119.2(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.8(6) . . ?
N3 C6 C11 121.3(5) . . ?
N3 C6 C7 118.8(6) . . ?
C11 C6 C7 119.9(6) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
C16 C15 C19 119.6(6) . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 C19 121.0(6) . . ?
C12 C17 C20 122.4(5) . . ?
C16 C17 C12 117.4(5) . . ?
C16 C17 C20 120.2(6) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(7) . . ?
C9 C10 H10 120.4 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.3 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(7) . . ?
C8 C9 H9 119.6 . . ?
C7 C8 C9 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?

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
N2 C4 C5 Cl1 0.1(7) . . . . ?
N2 C4 C5 N3 179.9(5) . . . . ?
N2 C1 C2 N1 0.8(7) . . . . ?
N4 C4 C5 Cl1 -178.2(4) . . . . ?
N4 C4 C5 N3 1.5(8) . . . . ?
N4 C11 C6 N3 1.9(8) . . . . ?
N4 C11 C6 C7 -179.7(5) . . . . ?
N4 C11 C10 C9 179.9(6) . . . . ?
N1 C12 C13 C14 -173.3(5) . . . . ?
N1 C12 C13 C18 7.6(8) . . . . ?
N1 C12 C17 C16 174.3(5) . . . . ?
N1 C12 C17 C20 -7.3(7) . . . . ?
C3 N2 C4 N4 41.3(7) . . . . ?
C3 N2 C4 C5 -137.2(5) . . . . ?
C3 N2 C1 C2 -0.3(7) . . . . ?
C3 N1 C12 C13 -103.1(6) . . . . ?
C3 N1 C12 C17 82.7(6) . . . . ?
C3 N1 C2 C1 -1.0(7) . . . . ?
C4 N2 C3 N1 179.0(4) . . . . ?
C4 N2 C1 C2 -179.6(5) . . . . ?
C4 N4 C11 C6 -0.7(7) . . . . ?
C4 N4 C11 C10 179.5(5) . . . . ?
N3 C6 C7 C8 177.5(6) . . . . ?
C5 N3 C6 C11 -1.4(8) . . . . ?
C5 N3 C6 C7 -179.8(5) . . . . ?
C1 N2 C3 N1 -0.3(6) . . . . ?
C1 N2 C4 N4 -139.5(6) . . . . ?
C1 N2 C4 C5 42.0(8) . . . . ?
C11 N4 C4 N2 -179.4(4) . . . . ?
C11 N4 C4 C5 -1.0(7) . . . . ?
C11 C6 C7 C8 -0.9(9) . . . . ?
C11 C10 C9 C8 0.4(11) . . . . ?
C12 N1 C3 N2 -176.3(5) . . . . ?
C12 N1 C2 C1 176.3(5) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C2 N1 C3 N2 0.8(6) . . . . ?
C2 N1 C12 C13 80.2(7) . . . . ?
C2 N1 C12 C17 -94.0(6) . . . . ?
C13 C12 C17 C16 0.4(7) . . . . ?
C13 C12 C17 C20 178.7(5) . . . . ?
C13 C14 C15 C16 -2.9(8) . . . . ?
C13 C14 C15 C19 179.8(6) . . . . ?
C6 N3 C5 Cl1 179.5(4) . . . . ?
C6 N3 C5 C4 -0.2(8) . . . . ?
C6 C11 C10 C9 0.0(9) . . . . ?
C6 C7 C8 C9 1.3(11) . . . . ?
C15 C16 C17 C12 -2.6(8) . . . . ?
C15 C16 C17 C20 179.0(6) . . . . ?
C17 C12 C13 C14 0.6(8) . . . . ?
C17 C12 C13 C18 -178.6(5) . . . . ?
C17 C16 C15 C14 3.9(9) . . . . ?
C17 C16 C15 C19 -178.8(6) . . . . ?
C10 C11 C6 N3 -178.2(5) . . . . ?
C10 C11 C6 C7 0.2(8) . . . . ?
C10 C9 C8 C7 -1.1(12) . . . . ?
C18 C13 C14 C15 179.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1415079'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_audit_creation_date             2014-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H38 Cl N4 P Pd'
_chemical_formula_sum            'C41 H38 Cl N4 P Pd'
_chemical_formula_weight         759.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H14 N2 Pd2'
_chemical_oxdiff_usercomment     'AT 150 K COLORLESS, PLATE'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2199(5)
_cell_length_b                   11.5698(7)
_cell_length_c                   17.5646(10)
_cell_angle_alpha                83.401(5)
_cell_angle_beta                 88.501(5)
_cell_angle_gamma                70.238(6)
_cell_volume                     1751.48(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7509
_cell_measurement_theta_min      3.9941
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         4.00
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00  111.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.1301  178.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   60.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.1301  -77.0000   60.0000 110

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   99.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.1301   77.0000  -90.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   45.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.1301  -57.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   27.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.5676  -99.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   60.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.1301  178.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00   97.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       24.1301   57.0000  120.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0435458000
_diffrn_orient_matrix_UB_12      -0.0313355000
_diffrn_orient_matrix_UB_13      -0.0163174000
_diffrn_orient_matrix_UB_21      0.0012565000
_diffrn_orient_matrix_UB_22      -0.0356547000
_diffrn_orient_matrix_UB_23      0.0357933000
_diffrn_orient_matrix_UB_31      -0.0691792000
_diffrn_orient_matrix_UB_32      0.0452215000
_diffrn_orient_matrix_UB_33      0.0102689000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6142
_reflns_number_total             7873
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0727P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1406
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C31(H31), C33(H33), C2(H2), C1(H1), C26(H26), C35(H35), C32(H32),
 C14(H14), C25(H25), C29(H29), C38(H38), C39(H39), C28(H28), C15(H15), C8(H8),
 C37(H37), C41(H41), C10(H10), C27(H27), C7(H7), C9(H9), C34(H34), C16(H16)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.09125(3) 0.62534(3) 0.257904(17) 0.01798(11) Uani 1 d . . .
P1 P -0.04009(11) 0.83649(9) 0.23616(6) 0.0172(2) Uani 1 d . . .
Cl1 Cl 0.22796(14) 0.65070(11) 0.36183(7) 0.0378(3) Uani 1 d . . .
N4 N -0.0309(4) 0.4095(3) 0.11267(19) 0.0203(7) Uani 1 d . . .
C30 C 0.0416(4) 0.9056(4) 0.1548(2) 0.0181(8) Uani 1 d . . .
N1 N 0.3072(4) 0.3445(3) 0.30272(18) 0.0190(7) Uani 1 d . . .
C5 C -0.0180(4) 0.5897(4) 0.1709(2) 0.0178(8) Uani 1 d . . .
C40 C 0.1001(6) 1.0289(4) 0.3827(3) 0.0337(10) Uani 1 d . . .
H40 H 0.1949 1.0381 0.3954 0.040 Uiso 1 calc . . R
N2 N 0.1333(4) 0.3827(3) 0.21662(19) 0.0209(7) Uani 1 d . . .
C36 C -0.0397(5) 0.9359(4) 0.3095(2) 0.0212(8) Uani 1 d . . .
C31 C 0.0102(4) 1.0335(4) 0.1415(2) 0.0217(8) Uani 1 d . . .
H31 H -0.0578 1.0867 0.1741 0.026 Uiso 1 calc . . R
C3 C 0.1935(4) 0.4377(4) 0.2653(2) 0.0172(8) Uani 1 d . . .
C33 C 0.1796(5) 1.0063(4) 0.0339(3) 0.0305(10) Uani 1 d . . .
H33 H 0.2262 1.0408 -0.0074 0.037 Uiso 1 calc . . R
N3 N -0.1179(4) 0.6679(3) 0.12178(18) 0.0204(7) Uani 1 d . . .
C2 C 0.3168(5) 0.2322(4) 0.2776(2) 0.0255(9) Uani 1 d . . .
H2 H 0.3874 0.1533 0.2958 0.031 Uiso 1 calc . . R
C1 C 0.2080(5) 0.2560(4) 0.2230(3) 0.0268(9) Uani 1 d . . .
H1 H 0.1868 0.1982 0.1948 0.032 Uiso 1 calc . . R
C26 C -0.4862(5) 0.9979(4) 0.1541(3) 0.0275(9) Uani 1 d . . .
H26 H -0.5426 1.0621 0.1165 0.033 Uiso 1 calc . . R
C35 C 0.1444(4) 0.8295(4) 0.1076(2) 0.0236(9) Uani 1 d . . .
H35 H 0.1681 0.7425 0.1168 0.028 Uiso 1 calc . . R
C32 C 0.0781(5) 1.0821(4) 0.0810(2) 0.0256(9) Uani 1 d . . .
H32 H 0.0546 1.1690 0.0718 0.031 Uiso 1 calc . . R
C14 C 0.6508(5) 0.4019(4) 0.3670(3) 0.0279(10) Uani 1 d . . .
H14 H 0.7338 0.4255 0.3456 0.033 Uiso 1 calc . . R
C25 C -0.3281(5) 0.9724(4) 0.1639(2) 0.0242(9) Uani 1 d . . .
H25 H -0.2774 1.0208 0.1340 0.029 Uiso 1 calc . . R
C4 C 0.0208(4) 0.4589(4) 0.1626(2) 0.0195(8) Uani 1 d . . .
C29 C -0.3209(4) 0.8084(4) 0.2613(2) 0.0251(9) Uani 1 d . . .
H29 H -0.2640 0.7420 0.2975 0.030 Uiso 1 calc . . R
C38 C -0.1711(5) 1.0819(4) 0.3983(3) 0.0326(11) Uani 1 d . . .
H38 H -0.2638 1.1273 0.4216 0.039 Uiso 1 calc . . R
C39 C -0.0339(6) 1.0948(4) 0.4169(3) 0.0355(11) Uani 1 d . . .
H39 H -0.0315 1.1489 0.4533 0.043 Uiso 1 calc . . R
C28 C -0.4802(5) 0.8362(4) 0.2532(3) 0.0287(10) Uani 1 d . . .
H28 H -0.5322 0.7908 0.2848 0.034 Uiso 1 calc . . R
C15 C 0.6411(5) 0.3804(4) 0.4457(3) 0.0300(10) Uani 1 d . . .
H15 H 0.7162 0.3903 0.4780 0.036 Uiso 1 calc . . R
C20 C 0.1905(7) 0.3778(6) 0.5266(3) 0.0546(16) Uani 1 d . . .
H20A H 0.2605 0.3744 0.5685 0.082 Uiso 1 calc . . GR
H20B H 0.1056 0.3512 0.5472 0.082 Uiso 1 calc . . GR
H20C H 0.1490 0.4627 0.5016 0.082 Uiso 1 calc . . GR
C6 C -0.1828(4) 0.6214(4) 0.0678(2) 0.0195(8) Uani 1 d . . .
C11 C -0.1392(4) 0.4936(4) 0.0621(2) 0.0196(8) Uani 1 d . . .
C12 C 0.4211(4) 0.3563(4) 0.3530(2) 0.0206(8) Uani 1 d . . .
C21 C 0.5578(5) 0.4088(4) 0.2323(2) 0.0259(9) Uani 1 d . . .
H21 H 0.4625 0.4044 0.2087 0.031 Uiso 1 calc . . R
C8 C -0.3647(5) 0.6584(4) -0.0360(2) 0.0280(10) Uani 1 d . . .
H8 H -0.4435 0.7143 -0.0691 0.034 Uiso 1 calc . . R
C37 C -0.1738(5) 1.0023(4) 0.3450(2) 0.0243(9) Uani 1 d . . .
H37 H -0.2687 0.9930 0.3328 0.029 Uiso 1 calc . . R
C41 C 0.0979(5) 0.9494(4) 0.3299(2) 0.0272(9) Uani 1 d . . .
H41 H 0.1914 0.9036 0.3074 0.033 Uiso 1 calc . . R
C24 C -0.2457(4) 0.8766(4) 0.2171(2) 0.0201(8) Uani 1 d . . .
C10 C -0.2080(4) 0.4498(4) 0.0070(2) 0.0238(9) Uani 1 d . . .
H10 H -0.1778 0.3635 0.0036 0.029 Uiso 1 calc . . R
C17 C 0.4086(5) 0.3320(4) 0.4323(2) 0.0231(9) Uani 1 d . . .
C27 C -0.5603(5) 0.9302(4) 0.1989(3) 0.0288(10) Uani 1 d . . .
H27 H -0.6680 0.9486 0.1922 0.035 Uiso 1 calc . . R
C18 C 0.2791(5) 0.2916(4) 0.4679(3) 0.0341(11) Uani 1 d . . .
H18 H 0.2053 0.2959 0.4261 0.041 Uiso 1 calc . . R
C7 C -0.2974(5) 0.7031(4) 0.0168(2) 0.0261(9) Uani 1 d . . .
H7 H -0.3280 0.7897 0.0191 0.031 Uiso 1 calc . . R
C9 C -0.3187(5) 0.5308(4) -0.0419(2) 0.0282(10) Uani 1 d . . .
H9 H -0.3644 0.5010 -0.0797 0.034 Uiso 1 calc . . R
C23 C 0.5683(6) 0.5349(4) 0.2052(3) 0.0372(11) Uani 1 d . . .
H23A H 0.4813 0.5990 0.2252 0.056 Uiso 1 calc . . GR
H23B H 0.5651 0.5475 0.1490 0.056 Uiso 1 calc . . GR
H23C H 0.6652 0.5396 0.2237 0.056 Uiso 1 calc . . GR
C13 C 0.5421(4) 0.3897(4) 0.3189(2) 0.0226(9) Uani 1 d . . .
C34 C 0.2131(5) 0.8791(4) 0.0471(3) 0.0295(10) Uani 1 d . . .
H34 H 0.2828 0.8263 0.0149 0.035 Uiso 1 calc . . R
C22 C 0.6934(6) 0.3050(4) 0.2061(3) 0.0364(11) Uani 1 d . . .
H22A H 0.7000 0.3165 0.1502 0.055 Uiso 1 calc . . GR
H22B H 0.6792 0.2256 0.2222 0.055 Uiso 1 calc . . GR
H22C H 0.7887 0.3058 0.2292 0.055 Uiso 1 calc . . GR
C16 C 0.5220(5) 0.3444(4) 0.4776(3) 0.0289(10) Uani 1 d . . .
H16 H 0.5179 0.3279 0.5317 0.035 Uiso 1 calc . . R
C19 C 0.3444(7) 0.1580(5) 0.5038(3) 0.0541(15) Uani 1 d . . .
H19A H 0.4178 0.1516 0.5447 0.081 Uiso 1 calc . . GR
H19B H 0.3972 0.1054 0.4645 0.081 Uiso 1 calc . . GR
H19C H 0.2604 0.1310 0.5251 0.081 Uiso 1 calc . . GR


_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 P1 2.3216(11) . ?
Pd1 Cl1 2.3454(12) . ?
Pd1 C5 2.006(4) . ?
Pd1 C3 2.044(4) . ?
P1 C30 1.827(4) . ?
P1 C36 1.825(4) . ?
P1 C24 1.823(4) . ?
N4 C4 1.282(5) . ?
N4 C11 1.387(5) . ?
C30 C31 1.401(5) . ?
C30 C35 1.386(5) . ?
N1 C3 1.342(5) . ?
N1 C2 1.394(5) . ?
N1 C12 1.440(5) . ?
C5 N3 1.308(5) . ?
C5 C4 1.457(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.379(7) . ?
C40 C41 1.384(6) . ?
N2 C3 1.354(5) . ?
N2 C1 1.385(5) . ?
N2 C4 1.413(5) . ?
C36 C37 1.391(5) . ?
C36 C41 1.390(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.379(6) . ?
C33 C34 1.390(6) . ?
N3 C6 1.383(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.343(6) . ?
C1 H1 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.397(6) . ?
C26 C27 1.374(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(6) . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C14 C13 1.381(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.401(5) . ?
C29 C24 1.381(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(7) . ?
C38 C37 1.393(6) . ?
C39 H39 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C18 1.538(7) . ?
C6 C11 1.409(6) . ?
C6 C7 1.412(5) . ?
C11 C10 1.399(6) . ?
C12 C17 1.398(6) . ?
C12 C13 1.398(5) . ?
C21 H21 1.0000 . ?
C21 C23 1.516(6) . ?
C21 C13 1.523(6) . ?
C21 C22 1.516(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.366(6) . ?
C8 C9 1.407(6) . ?
C37 H37 0.9500 . ?
C41 H41 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.369(6) . ?
C17 C18 1.519(6) . ?
C17 C16 1.385(6) . ?
C27 H27 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.522(7) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C34 H34 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 91.64(4) . . ?
C5 Pd1 P1 92.70(11) . . ?
C5 Pd1 Cl1 175.64(11) . . ?
C5 Pd1 C3 80.34(15) . . ?
C3 Pd1 P1 173.02(11) . . ?
C3 Pd1 Cl1 95.32(11) . . ?
C30 P1 Pd1 110.47(13) . . ?
C36 P1 Pd1 119.98(13) . . ?
C36 P1 C30 101.61(18) . . ?
C24 P1 Pd1 113.93(14) . . ?
C24 P1 C30 107.72(18) . . ?
C24 P1 C36 101.83(18) . . ?
C4 N4 C11 114.2(3) . . ?
C31 C30 P1 121.6(3) . . ?
C35 C30 P1 119.4(3) . . ?
C35 C30 C31 118.9(4) . . ?
C3 N1 C2 110.5(3) . . ?
C3 N1 C12 126.3(3) . . ?
C2 N1 C12 122.5(3) . . ?
N3 C5 Pd1 128.6(3) . . ?
N3 C5 C4 116.8(4) . . ?
C4 C5 Pd1 114.6(3) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C3 N2 C1 111.9(3) . . ?
C3 N2 C4 118.2(3) . . ?
C1 N2 C4 129.4(4) . . ?
C37 C36 P1 122.3(3) . . ?
C41 C36 P1 119.6(3) . . ?
C41 C36 C37 118.1(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
N1 C3 Pd1 141.3(3) . . ?
N1 C3 N2 104.6(3) . . ?
N2 C3 Pd1 114.1(3) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C5 N3 C6 118.3(3) . . ?
N1 C2 H2 126.2 . . ?
C1 C2 N1 107.5(4) . . ?
C1 C2 H2 126.2 . . ?
N2 C1 H1 127.3 . . ?
C2 C1 N2 105.5(4) . . ?
C2 C1 H1 127.3 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.1(4) . . ?
C30 C35 H35 119.6 . . ?
C30 C35 C34 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
N4 C4 C5 128.2(4) . . ?
N4 C4 N2 119.4(4) . . ?
N2 C4 C5 112.4(3) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C24 C29 C28 120.6(4) . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.1 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
N3 C6 C11 122.0(3) . . ?
N3 C6 C7 119.7(4) . . ?
C11 C6 C7 118.3(4) . . ?
N4 C11 C6 120.3(4) . . ?
N4 C11 C10 119.1(4) . . ?
C10 C11 C6 120.5(4) . . ?
C17 C12 N1 119.6(3) . . ?
C13 C12 N1 117.3(3) . . ?
C13 C12 C17 123.1(4) . . ?
C23 C21 H21 107.4 . . ?
C23 C21 C13 112.1(4) . . ?
C23 C21 C22 112.1(4) . . ?
C13 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C22 C21 C13 110.2(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C40 C41 C36 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C25 C24 P1 123.7(3) . . ?
C29 C24 P1 116.5(3) . . ?
C29 C24 C25 119.7(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C12 C17 C18 122.2(4) . . ?
C16 C17 C12 116.9(4) . . ?
C16 C17 C18 120.9(4) . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C20 C18 H18 108.1 . . ?
C17 C18 C20 111.4(4) . . ?
C17 C18 H18 108.1 . . ?
C17 C18 C19 109.5(4) . . ?
C19 C18 C20 111.6(4) . . ?
C19 C18 H18 108.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C13 C12 117.4(4) . . ?
C14 C13 C21 120.5(4) . . ?
C12 C13 C21 122.1(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
Pd1 P1 C30 C31 -163.9(3) . . . . ?
Pd1 P1 C30 C35 12.2(4) . . . . ?
Pd1 P1 C36 C37 -116.9(3) . . . . ?
Pd1 P1 C36 C41 64.8(4) . . . . ?
Pd1 P1 C24 C25 -141.5(3) . . . . ?
Pd1 P1 C24 C29 41.0(4) . . . . ?
Pd1 C5 N3 C6 -177.8(3) . . . . ?
Pd1 C5 C4 N4 179.9(3) . . . . ?
Pd1 C5 C4 N2 -2.1(4) . . . . ?
P1 Pd1 C5 N3 3.4(3) . . . . ?
P1 Pd1 C5 C4 -176.6(2) . . . . ?
P1 Pd1 C3 N1 168.5(5) . . . . ?
P1 Pd1 C3 N2 -9.9(10) . . . . ?
P1 C30 C31 C32 177.7(3) . . . . ?
P1 C30 C35 C34 -177.4(3) . . . . ?
P1 C36 C37 C38 -177.0(3) . . . . ?
P1 C36 C41 C40 176.9(3) . . . . ?
Cl1 Pd1 P1 C30 102.36(14) . . . . ?
Cl1 Pd1 P1 C36 -15.24(15) . . . . ?
Cl1 Pd1 P1 C24 -136.23(14) . . . . ?
Cl1 Pd1 C5 N3 179(25) . . . . ?
Cl1 Pd1 C5 C4 -1.3(15) . . . . ?
Cl1 Pd1 C3 N1 -7.3(4) . . . . ?
Cl1 Pd1 C3 N2 174.3(2) . . . . ?
N4 C11 C10 C9 177.9(3) . . . . ?
C30 P1 C36 C37 121.0(3) . . . . ?
C30 P1 C36 C41 -57.2(4) . . . . ?
C30 P1 C24 C25 -18.5(4) . . . . ?
C30 P1 C24 C29 163.9(3) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C30 C35 C34 C33 0.5(7) . . . . ?
N1 C2 C1 N2 -0.6(5) . . . . ?
N1 C12 C17 C18 0.8(6) . . . . ?
N1 C12 C17 C16 179.8(3) . . . . ?
N1 C12 C13 C14 179.5(3) . . . . ?
N1 C12 C13 C21 -2.2(6) . . . . ?
C5 Pd1 P1 C30 -77.99(17) . . . . ?
C5 Pd1 P1 C36 164.41(18) . . . . ?
C5 Pd1 P1 C24 43.41(17) . . . . ?
C5 Pd1 C3 N1 173.1(4) . . . . ?
C5 Pd1 C3 N2 -5.3(3) . . . . ?
C5 N3 C6 C11 -3.1(5) . . . . ?
C5 N3 C6 C7 176.4(3) . . . . ?
C36 P1 C30 C31 -35.5(4) . . . . ?
C36 P1 C30 C35 140.6(3) . . . . ?
C36 P1 C24 C25 87.9(4) . . . . ?
C36 P1 C24 C29 -89.7(3) . . . . ?
C31 C30 C35 C34 -1.3(6) . . . . ?
C3 Pd1 P1 C30 -73.5(8) . . . . ?
C3 Pd1 P1 C36 168.9(8) . . . . ?
C3 Pd1 P1 C24 47.9(8) . . . . ?
C3 Pd1 C5 N3 -176.1(3) . . . . ?
C3 Pd1 C5 C4 3.9(3) . . . . ?
C3 N1 C2 C1 0.7(5) . . . . ?
C3 N1 C12 C17 104.6(5) . . . . ?
C3 N1 C12 C13 -76.6(5) . . . . ?
C3 N2 C1 C2 0.3(4) . . . . ?
C3 N2 C4 N4 175.6(3) . . . . ?
C3 N2 C4 C5 -2.5(5) . . . . ?
N3 C5 C4 N4 -0.1(6) . . . . ?
N3 C5 C4 N2 177.9(3) . . . . ?
N3 C6 C11 N4 1.7(5) . . . . ?
N3 C6 C11 C10 179.6(3) . . . . ?
N3 C6 C7 C8 -178.8(4) . . . . ?
C2 N1 C3 Pd1 -179.0(3) . . . . ?
C2 N1 C3 N2 -0.4(4) . . . . ?
C2 N1 C12 C17 -85.5(5) . . . . ?
C2 N1 C12 C13 93.3(5) . . . . ?
C1 N2 C3 Pd1 179.1(3) . . . . ?
C1 N2 C3 N1 0.1(4) . . . . ?
C1 N2 C4 N4 3.8(6) . . . . ?
C1 N2 C4 C5 -174.3(3) . . . . ?
C26 C25 C24 P1 -178.8(3) . . . . ?
C26 C25 C24 C29 -1.3(6) . . . . ?
C35 C30 C31 C32 1.7(6) . . . . ?
C32 C33 C34 C35 0.0(7) . . . . ?
C14 C15 C16 C17 -1.6(6) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C4 N4 C11 C6 0.5(5) . . . . ?
C4 N4 C11 C10 -177.5(3) . . . . ?
C4 C5 N3 C6 2.2(5) . . . . ?
C4 N2 C3 Pd1 5.9(4) . . . . ?
C4 N2 C3 N1 -173.1(3) . . . . ?
C4 N2 C1 C2 172.5(4) . . . . ?
C29 C28 C27 C26 -1.4(7) . . . . ?
C39 C40 C41 C36 1.0(7) . . . . ?
C39 C38 C37 C36 -0.7(7) . . . . ?
C28 C29 C24 P1 177.0(3) . . . . ?
C28 C29 C24 C25 -0.6(6) . . . . ?
C15 C14 C13 C12 0.7(6) . . . . ?
C15 C14 C13 C21 -177.6(4) . . . . ?
C6 C11 C10 C9 -0.1(6) . . . . ?
C11 N4 C4 C5 -1.3(5) . . . . ?
C11 N4 C4 N2 -179.2(3) . . . . ?
C11 C6 C7 C8 0.7(6) . . . . ?
C11 C10 C9 C8 -0.8(6) . . . . ?
C12 N1 C3 Pd1 -8.1(6) . . . . ?
C12 N1 C3 N2 170.5(3) . . . . ?
C12 N1 C2 C1 -170.6(3) . . . . ?
C12 C17 C18 C20 -124.7(5) . . . . ?
C12 C17 C18 C19 111.4(5) . . . . ?
C12 C17 C16 C15 0.6(6) . . . . ?
C37 C36 C41 C40 -1.5(6) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C41 C40 C39 C38 -0.3(7) . . . . ?
C41 C36 C37 C38 1.3(6) . . . . ?
C24 P1 C30 C31 71.1(4) . . . . ?
C24 P1 C30 C35 -112.9(3) . . . . ?
C24 P1 C36 C37 9.9(4) . . . . ?
C24 P1 C36 C41 -168.4(3) . . . . ?
C24 C29 C28 C27 2.0(7) . . . . ?
C17 C12 C13 C14 -1.7(6) . . . . ?
C17 C12 C13 C21 176.6(4) . . . . ?
C27 C26 C25 C24 1.9(7) . . . . ?
C18 C17 C16 C15 179.6(4) . . . . ?
C7 C6 C11 N4 -177.8(3) . . . . ?
C7 C6 C11 C10 0.1(5) . . . . ?
C7 C8 C9 C10 1.7(6) . . . . ?
C9 C8 C7 C6 -1.6(6) . . . . ?
C23 C21 C13 C14 -56.5(5) . . . . ?
C23 C21 C13 C12 125.2(4) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C13 C12 C17 C18 -177.9(4) . . . . ?
C13 C12 C17 C16 1.1(6) . . . . ?
C34 C33 C32 C31 0.5(7) . . . . ?
C22 C21 C13 C14 69.0(5) . . . . ?
C22 C21 C13 C12 -109.3(4) . . . . ?
C16 C17 C18 C20 56.4(6) . . . . ?
C16 C17 C18 C19 -67.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1415080'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_audit_creation_date             2014-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cl, 2(H2 O), C15 H14 Cl N4'
_chemical_formula_sum            'C15 H18 Cl2 N4 O2'
_chemical_formula_weight         357.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H14 N3 Cl1'
_chemical_oxdiff_usercomment     'AT 120 K, YELLOW BLOCK'
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'
O O 0.0106 0.0060 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.2346(4)
_cell_length_b                   9.1795(5)
_cell_length_c                   13.2726(8)
_cell_angle_alpha                86.782(5)
_cell_angle_beta                 77.574(5)
_cell_angle_gamma                70.405(5)
_cell_volume                     810.81(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    128(17)
_cell_measurement_theta_max      29.0488
_cell_measurement_theta_min      4.4279
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8635
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         4.44
_diffrn_ambient_temperature      128(17)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -58.00   41.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397    0.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   25.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -85.00    7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -37.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1366  178.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   -2.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1366   57.0000  120.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0760540000
_diffrn_orient_matrix_UB_12      -0.0680921000
_diffrn_orient_matrix_UB_13      -0.0226611000
_diffrn_orient_matrix_UB_21      -0.0282832000
_diffrn_orient_matrix_UB_22      -0.0430414000
_diffrn_orient_matrix_UB_23      0.0430566000
_diffrn_orient_matrix_UB_31      -0.0688472000
_diffrn_orient_matrix_UB_32      -0.0154972000
_diffrn_orient_matrix_UB_33      -0.0250619000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3214
_reflns_number_total             3752
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.4320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C2(H2), C12(H12), C1(H1), C9(H9), C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl2 Cl 0.02501(6) 0.79178(5) 0.37893(3) 0.02091(12) Uani 1 d . . .
O1 O 0.1049(2) 0.59808(15) 0.17411(10) 0.0258(3) Uani 1 d . . .
H1A H 0.0769 0.6569 0.2264 0.039 Uiso 1 d . . G
H1B H 0.0084 0.5646 0.1747 0.039 Uiso 1 d . . G
O2 O 0.1541(2) 1.09686(18) 0.38567(11) 0.0314(3) Uani 1 d . . .
Cl1 Cl 0.33222(7) 0.55353(5) 0.89099(3) 0.02498(13) Uani 1 d . . .
N3 N 0.2617(2) 0.78978(16) 1.00803(11) 0.0177(3) Uani 1 d . . .
N4 N 0.3470(2) 0.98056(16) 0.84486(11) 0.0164(3) Uani 1 d . . .
N2 N 0.4405(2) 0.78082(16) 0.72489(11) 0.0152(3) Uani 1 d . . .
N1 N 0.6375(2) 0.63376(17) 0.41963(11) 0.0175(3) Uani 1 d . . .
C13 C 0.2803(2) 1.03698(19) 0.94393(13) 0.0157(3) Uani 1 d . . .
C4 C 0.6601(2) 0.59375(19) 0.59810(13) 0.0165(3) Uani 1 d . . .
H4 H 0.7618 0.4992 0.5821 0.020 Uiso 1 calc . . R
C8 C 0.2410(2) 0.94019(19) 1.02697(13) 0.0160(3) Uani 1 d . . .
C3 C 0.5765(2) 0.68376(19) 0.51743(13) 0.0153(3) Uani 1 d . . .
C7 C 0.3229(2) 0.74036(19) 0.91312(13) 0.0165(3) Uani 1 d . . .
C5 C 0.5934(2) 0.64418(19) 0.69760(13) 0.0162(3) Uani 1 d . . .
H5 H 0.6528 0.5847 0.7485 0.019 Uiso 1 calc . . R
C6 C 0.3718(2) 0.83579(19) 0.82951(13) 0.0148(3) Uani 1 d . . .
C2 C 0.4237(3) 0.82837(19) 0.54834(13) 0.0174(3) Uani 1 d . . .
H2 H 0.3670 0.8933 0.4988 0.021 Uiso 1 calc . . R
C12 C 0.2520(3) 1.1931(2) 0.96422(14) 0.0199(4) Uani 1 d . . .
H12 H 0.2753 1.2580 0.9102 0.024 Uiso 1 calc . . R
C1 C 0.3603(2) 0.87209(19) 0.64924(13) 0.0159(3) Uani 1 d . . .
H1 H 0.2596 0.9665 0.6676 0.019 Uiso 1 calc . . R
C9 C 0.1774(3) 0.9999(2) 1.12929(13) 0.0201(4) Uani 1 d . . .
H9 H 0.1517 0.9371 1.1842 0.024 Uiso 1 calc . . R
C15 C 0.7958(3) 0.4858(2) 0.38929(14) 0.0206(4) Uani 1 d . . .
H15A H 0.9244 0.4982 0.3830 0.031 Uiso 1 calc . . GR
H15B H 0.7856 0.4518 0.3242 0.031 Uiso 1 calc . . GR
H15C H 0.7813 0.4104 0.4407 0.031 Uiso 1 calc . . GR
C11 C 0.1902(3) 1.2485(2) 1.06382(14) 0.0212(4) Uani 1 d . . .
H11 H 0.1719 1.3513 1.0772 0.025 Uiso 1 calc . . R
C10 C 0.1540(3) 1.1512(2) 1.14654(14) 0.0217(4) Uani 1 d . . .
H10 H 0.1137 1.1906 1.2137 0.026 Uiso 1 calc . . R
C14 C 0.5707(3) 0.7303(2) 0.33410(14) 0.0224(4) Uani 1 d . . .
H14A H 0.4800 0.6935 0.3081 0.034 Uiso 1 calc . . GR
H14B H 0.6847 0.7254 0.2800 0.034 Uiso 1 calc . . GR
H14C H 0.5034 0.8354 0.3580 0.034 Uiso 1 calc . . GR
H2A H 0.105(4) 1.021(3) 0.389(2) 0.045(7) Uiso 1 d . . .
H2B H 0.112(4) 1.134(3) 0.449(2) 0.041(7) Uiso 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
Cl1 C7 1.7329(17) . ?
N3 C8 1.370(2) . ?
N3 C7 1.295(2) . ?
N4 C13 1.366(2) . ?
N4 C6 1.302(2) . ?
N2 C5 1.370(2) . ?
N2 C6 1.429(2) . ?
N2 C1 1.370(2) . ?
N1 C3 1.332(2) . ?
N1 C15 1.462(2) . ?
N1 C14 1.464(2) . ?
C13 C8 1.418(2) . ?
C13 C12 1.411(2) . ?
C4 C3 1.428(2) . ?
C4 C5 1.355(2) . ?
C8 C9 1.415(2) . ?
C3 C2 1.426(2) . ?
C7 C6 1.433(2) . ?
C2 C1 1.355(2) . ?
C12 C11 1.369(2) . ?
C9 C10 1.368(3) . ?
C11 C10 1.412(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
C7 N3 C8 117.56(14) . . ?
C6 N4 C13 117.77(14) . . ?
C5 N2 C6 121.68(14) . . ?
C5 N2 C1 119.16(14) . . ?
C1 N2 C6 119.01(14) . . ?
C3 N1 C15 121.77(15) . . ?
C3 N1 C14 122.59(15) . . ?
C15 N1 C14 115.18(14) . . ?
N4 C13 C8 120.83(15) . . ?
N4 C13 C12 119.71(15) . . ?
C12 C13 C8 119.46(15) . . ?
C5 C4 C3 120.93(15) . . ?
N3 C8 C13 120.04(15) . . ?
N3 C8 C9 120.08(15) . . ?
C9 C8 C13 119.87(15) . . ?
N1 C3 C4 121.48(15) . . ?
N1 C3 C2 122.57(16) . . ?
C2 C3 C4 115.95(15) . . ?
N3 C7 Cl1 116.32(12) . . ?
N3 C7 C6 122.53(15) . . ?
C6 C7 Cl1 121.08(13) . . ?
C4 C5 N2 121.46(15) . . ?
N4 C6 N2 116.31(14) . . ?
N4 C6 C7 121.15(15) . . ?
N2 C6 C7 122.47(14) . . ?
C1 C2 C3 120.68(16) . . ?
C11 C12 C13 119.66(16) . . ?
C2 C1 N2 121.73(15) . . ?
C10 C9 C8 119.25(16) . . ?
C12 C11 C10 120.77(16) . . ?
C9 C10 C11 120.98(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1415077'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_audit_creation_date             2014-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H33 Cl2 N4 P Pd, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H39 Cl2 N6 P Pd'
_chemical_formula_weight         836.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H14 N2 Pd1 Cl1 P1'
_chemical_oxdiff_usercomment     'AT 150 K, YELLOW, BLOCK'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.3244(4)
_cell_length_b                   15.4366(4)
_cell_length_c                   20.4811(6)
_cell_angle_alpha                87.426(2)
_cell_angle_beta                 88.905(2)
_cell_angle_gamma                66.105(3)
_cell_volume                     3847.69(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1444
_cell_measurement_theta_min      3.5683
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40083
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.58
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00   55.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   37.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00    1.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   25.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   49.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -86.00  -11.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   25.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega  -93.00  -35.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   85.00   1.0000   33.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803 -178.0000   60.0000 53
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0393172000
_diffrn_orient_matrix_UB_12      0.0226809000
_diffrn_orient_matrix_UB_13      -0.0249200000
_diffrn_orient_matrix_UB_21      -0.0426461000
_diffrn_orient_matrix_UB_22      0.0015747000
_diffrn_orient_matrix_UB_23      0.0218104000
_diffrn_orient_matrix_UB_31      -0.0050421000
_diffrn_orient_matrix_UB_32      0.0448665000
_diffrn_orient_matrix_UB_33      0.0102516000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                13400
_reflns_number_total             17709
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.126
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         17709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0369P)²+29.3530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1718
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C75(H75), C23(H23), C76(H76), C24(H24), C68(H68), C3(H3), C8(H8),
 C64(H64), C9(H9), C2(H2), C40(H40), C47(H47), C45(H45), C22(H22), C38(H38),
 C1(H1), C34(H34), C29(H29), C10(H10), C70(H70), C39(H39), C67(H67), C46(H46),
 C69(H69), C30(H30), C7(H7), C54(H54), C74(H74), C63(H63), C25(H25), C41(H41),
 C72(H72), C26(H26), C31(H31), C35(H35), C32(H32), C60(H60), C52(H52), C66(H66),
  C48(H48), C73(H73), C36(H36), C16(H16), C61(H61), C14(H14), C62(H62), C37(H37)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C83(H83A,H83B,
 H83C), C20(H20A,H20B,H20C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd2 Pd 0.59526(3) 0.36942(3) 0.252448(19) 0.01311(10) Uani 1 d . . .
Pd1 Pd 0.05234(3) 0.35243(3) 0.751047(19) 0.01345(10) Uani 1 d . . .
Cl3 Cl 0.64062(10) 0.31792(9) 0.14364(6) 0.0180(3) Uani 1 d . . .
Cl1 Cl 0.09827(10) 0.29815(8) 0.64311(6) 0.0181(3) Uani 1 d . . .
P2 P 0.55255(10) 0.41530(9) 0.35638(7) 0.0136(3) Uani 1 d . . .
P1 P 0.01244(11) 0.39686(9) 0.85527(7) 0.0136(3) Uani 1 d . . .
Cl2 Cl -0.01150(11) 0.51496(8) 0.71351(7) 0.0196(3) Uani 1 d . . .
Cl4 Cl 0.53346(11) 0.53174(8) 0.21512(7) 0.0191(3) Uani 1 d . . .
N1 N 0.4425(4) 0.2017(3) 0.8417(2) 0.0171(9) Uani 1 d . . .
N3 N 0.0293(4) 0.1792(3) 0.7767(2) 0.0160(9) Uani 1 d . . .
N2 N 0.2953(4) 0.1918(3) 0.8062(2) 0.0168(9) Uani 1 d . . .
N7 N 0.5757(4) 0.1950(3) 0.2738(2) 0.0166(9) Uani 1 d . . .
N4 N 0.2448(4) 0.0671(3) 0.8195(2) 0.0159(9) Uani 1 d . . .
N8 N 0.7814(4) 0.0879(3) 0.3311(2) 0.0169(9) Uani 1 d . . .
C28 C -0.2097(4) 0.4947(4) 0.8296(3) 0.0206(11) Uani 1 d . . .
H28 H -0.1867 0.5074 0.7874 0.025 Uiso 1 calc . . R
C75 C 0.2212(5) 0.5623(4) 0.3417(3) 0.0250(12) Uani 1 d . . .
H75 H 0.1721 0.6060 0.3109 0.030 Uiso 1 calc . . R
N5 N 0.9807(4) 0.2245(3) 0.3484(2) 0.0174(9) Uani 1 d . . .
C59 C 0.6157(4) 0.3278(4) 0.4229(3) 0.0175(10) Uani 1 d . . .
N6 N 0.8349(3) 0.2117(3) 0.3139(2) 0.0141(9) Uani 1 d . . .
C21 C 0.0507(4) 0.4945(3) 0.8707(3) 0.0155(10) Uani 1 d . . .
C49 C 0.7055(4) 0.0497(4) 0.3269(3) 0.0180(11) Uani 1 d . . .
C23 C 0.1886(5) 0.5588(4) 0.8640(3) 0.0223(12) Uani 1 d . . .
H23 H 0.2611 0.5516 0.8532 0.027 Uiso 1 calc . . R
C76 C 0.3324(5) 0.5226(4) 0.3285(3) 0.0220(12) Uani 1 d . . .
H76 H 0.3588 0.5373 0.2879 0.026 Uiso 1 calc . . R
C5 C 0.1021(4) 0.2156(3) 0.7796(2) 0.0123(9) Uani 1 d . . .
C24 C 0.1155(5) 0.6406(4) 0.8925(3) 0.0240(12) Uani 1 d . . .
H24 H 0.1377 0.6905 0.9005 0.029 Uiso 1 calc . . R
C68 C 0.6647(5) 0.6542(4) 0.3922(3) 0.0222(12) Uani 1 d . . .
H68 H 0.6891 0.7026 0.4003 0.027 Uiso 1 calc . . R
C3 C 0.3747(4) 0.1582(4) 0.8510(3) 0.0168(10) Uani 1 d . . .
H3 H 0.3817 0.1110 0.8841 0.020 Uiso 1 calc . . R
C8 C 0.0121(5) -0.0479(4) 0.8168(3) 0.0218(12) Uani 1 d . . .
H8 H -0.0403 -0.0753 0.8166 0.026 Uiso 1 calc . . R
C42 C 0.7519(4) 0.1750(3) 0.3084(3) 0.0141(10) Uani 1 d . . .
C53 C 1.2770(5) 0.1618(4) 0.4481(3) 0.0243(12) Uani 1 d . . .
C64 C 0.5943(4) 0.2459(4) 0.4284(3) 0.0193(11) Uani 1 d . . .
H64 H 0.5448 0.2378 0.3989 0.023 Uiso 1 calc . . R
C6 C 0.0593(4) 0.0857(3) 0.7966(2) 0.0157(10) Uani 1 d . . .
C9 C 0.1191(5) -0.1030(4) 0.8385(3) 0.0203(11) Uani 1 d . . .
H9 H 0.1380 -0.1670 0.8530 0.024 Uiso 1 calc . . R
C2 C 0.4055(5) 0.2645(4) 0.7882(3) 0.0193(11) Uani 1 d . . .
H2 H 0.4387 0.3045 0.7705 0.023 Uiso 1 calc . . R
C40 C 0.9485(4) 0.2812(4) 0.2911(3) 0.0191(11) Uani 1 d . . .
H40 H 0.9840 0.3177 0.2709 0.023 Uiso 1 calc . . R
C47 C 0.6551(5) -0.0822(4) 0.3450(3) 0.0251(13) Uani 1 d . . .
H47 H 0.6718 -0.1449 0.3615 0.030 Uiso 1 calc . . R
C45 C 0.5280(5) 0.0606(4) 0.2896(3) 0.0228(12) Uani 1 d . . .
H45 H 0.4596 0.0949 0.2685 0.027 Uiso 1 calc . . R
C65 C 0.5934(4) 0.5120(4) 0.3713(3) 0.0179(11) Uani 1 d . . .
C22 C 0.1541(5) 0.4883(4) 0.8517(3) 0.0230(12) Uani 1 d . . .
H22 H 0.2021 0.4340 0.8298 0.028 Uiso 1 calc . . R
C38 C 0.1714(5) 0.3081(4) 0.9529(3) 0.0257(13) Uani 1 d . . .
H38 H 0.1875 0.3627 0.9490 0.031 Uiso 1 calc . . R
C44 C 0.6033(4) 0.1033(4) 0.2960(3) 0.0154(10) Uani 1 d . . .
C1 C 0.3141(4) 0.2586(4) 0.7659(3) 0.0172(10) Uani 1 d . . .
H1 H 0.2709 0.2934 0.7296 0.021 Uiso 1 calc . . R
C71 C 0.4064(4) 0.4610(4) 0.3743(3) 0.0179(11) Uani 1 d . . .
C11 C 0.1676(4) 0.0299(3) 0.8185(2) 0.0143(10) Uani 1 d . . .
C34 C 0.0585(5) 0.2263(4) 0.9276(3) 0.0244(12) Uani 1 d . . .
H34 H -0.0029 0.2246 0.9058 0.029 Uiso 1 calc . . R
C29 C -0.3207(5) 0.5319(4) 0.8458(3) 0.0265(13) Uani 1 d . . .
H29 H -0.3730 0.5722 0.8149 0.032 Uiso 1 calc . . R
C10 C 0.1968(5) -0.0664(4) 0.8394(3) 0.0200(11) Uani 1 d . . .
H10 H 0.2694 -0.1047 0.8537 0.024 Uiso 1 calc . . R
C70 C 0.5197(5) 0.5989(4) 0.3939(3) 0.0197(11) Uani 1 d . . .
H70 H 0.4455 0.6094 0.4027 0.024 Uiso 1 calc . . R
C43 C 0.6465(4) 0.2329(3) 0.2812(2) 0.0128(9) Uani 1 d . . .
C39 C 0.8567(4) 0.2737(3) 0.2701(3) 0.0167(10) Uani 1 d . . .
H39 H 0.8148 0.3049 0.2325 0.020 Uiso 1 calc . . R
C67 C 0.7382(5) 0.5681(4) 0.3689(3) 0.0223(12) Uani 1 d . . .
H67 H 0.8126 0.5576 0.3608 0.027 Uiso 1 calc . . R
C46 C 0.5541(5) -0.0308(4) 0.3141(3) 0.0243(12) Uani 1 d . . .
H46 H 0.5032 -0.0590 0.3100 0.029 Uiso 1 calc . . R
C69 C 0.5562(5) 0.6696(4) 0.4034(3) 0.0242(12) Uani 1 d . . .
H69 H 0.5062 0.7294 0.4179 0.029 Uiso 1 calc . . R
C13 C 0.6327(5) 0.1006(4) 0.8705(3) 0.0229(12) Uani 1 d . . .
C15 C 0.7285(6) 0.1511(5) 0.9500(3) 0.0309(14) Uani 1 d . . .
C12 C 0.5395(5) 0.1847(4) 0.8805(3) 0.0185(11) Uani 1 d . . .
C30 C -0.3559(5) 0.5112(4) 0.9058(3) 0.0287(13) Uani 1 d . . .
H30 H -0.4321 0.5345 0.9153 0.034 Uiso 1 calc . . R
C55 C 1.1710(5) 0.1191(4) 0.3702(3) 0.0239(12) Uani 1 d . . .
C7 C -0.0183(5) 0.0450(4) 0.7958(3) 0.0205(11) Uani 1 d . . .
H7 H -0.0909 0.0815 0.7808 0.025 Uiso 1 calc . . R
C54 C 1.2681(5) 0.1003(4) 0.4034(3) 0.0273(13) Uani 1 d . . .
H54 H 1.3303 0.0436 0.3953 0.033 Uiso 1 calc . . R
C74 C 0.1806(5) 0.5388(4) 0.3997(3) 0.0239(12) Uani 1 d . . .
H74 H 0.1039 0.5647 0.4080 0.029 Uiso 1 calc . . R
C63 C 0.6452(5) 0.1767(4) 0.4768(3) 0.0245(12) Uani 1 d . . .
H63 H 0.6314 0.1209 0.4798 0.029 Uiso 1 calc . . R
C33 C 0.0846(4) 0.3051(4) 0.9181(3) 0.0181(11) Uani 1 d . . .
C17 C 0.5381(5) 0.2518(4) 0.9241(3) 0.0225(12) Uani 1 d . . .
C25 C 0.0106(5) 0.6498(4) 0.9093(3) 0.0267(13) Uani 1 d . . .
H25 H -0.0393 0.7066 0.9278 0.032 Uiso 1 calc . . R
C41 C 0.9116(4) 0.1832(4) 0.3607(3) 0.0178(11) Uani 1 d . . .
H41 H 0.9160 0.1406 0.3967 0.021 Uiso 1 calc . . R
C58 C 1.3856(6) 0.1397(6) 0.4809(4) 0.0406(17) Uani 1 d . . .
H58A H 1.3924 0.0986 0.5200 0.061 Uiso 1 calc . . GR
H58B H 1.3893 0.1988 0.4936 0.061 Uiso 1 calc . . GR
H58C H 1.4456 0.1072 0.4506 0.061 Uiso 1 calc . . GR
C80 C 0.2482(6) 0.2572(5) 0.2521(4) 0.0396(17) Uani 1 d . . .
C57 C 0.9873(5) 0.3557(4) 0.4441(3) 0.0310(14) Uani 1 d . . .
H57A H 1.0030 0.3843 0.4822 0.046 Uiso 1 calc . . GR
H57B H 0.9237 0.3404 0.4535 0.046 Uiso 1 calc . . GR
H57C H 0.9711 0.4005 0.4064 0.046 Uiso 1 calc . . GR
C72 C 0.3656(5) 0.4388(4) 0.4327(3) 0.0237(12) Uani 1 d . . .
H72 H 0.4148 0.3972 0.4644 0.028 Uiso 1 calc . . R
C26 C -0.0224(5) 0.5770(4) 0.8994(3) 0.0228(12) Uani 1 d . . .
H26 H -0.0939 0.5831 0.9119 0.027 Uiso 1 calc . . R
C56 C 1.1634(6) 0.0523(5) 0.3216(4) 0.0374(17) Uani 1 d . . .
H56A H 1.1467 0.0844 0.2783 0.056 Uiso 1 calc . . GR
H56B H 1.1050 0.0318 0.3348 0.056 Uiso 1 calc . . GR
H56C H 1.2335 -0.0032 0.3200 0.056 Uiso 1 calc . . GR
C31 C -0.2797(5) 0.4562(5) 0.9522(3) 0.0313(14) Uani 1 d . . .
H31 H -0.3034 0.4432 0.9941 0.038 Uiso 1 calc . . R
C35 C 0.1217(6) 0.1504(4) 0.9688(3) 0.0322(15) Uani 1 d . . .
H35 H 0.1034 0.0972 0.9750 0.039 Uiso 1 calc . . R
C27 C -0.1323(4) 0.4384(4) 0.8761(3) 0.0160(10) Uani 1 d . . .
C4 C 0.2111(4) 0.1563(3) 0.8008(3) 0.0148(10) Uani 1 d . . .
C32 C -0.1688(5) 0.4201(4) 0.9372(3) 0.0255(12) Uani 1 d . . .
H32 H -0.1168 0.3824 0.9691 0.031 Uiso 1 calc . . R
C60 C 0.6854(5) 0.3391(4) 0.4680(3) 0.0239(12) Uani 1 d . . .
H60 H 0.6995 0.3947 0.4653 0.029 Uiso 1 calc . . R
C51 C 1.0857(5) 0.2661(4) 0.4291(3) 0.0201(11) Uani 1 d . . .
C52 C 1.1850(5) 0.2434(5) 0.4609(3) 0.0272(13) Uani 1 d . . .
H52 H 1.1900 0.2850 0.4922 0.033 Uiso 1 calc . . R
C66 C 0.7014(4) 0.4978(4) 0.3577(3) 0.0185(11) Uani 1 d . . .
H66 H 0.7504 0.4396 0.3405 0.022 Uiso 1 calc . . R
C48 C 0.7299(5) -0.0435(4) 0.3517(3) 0.0212(11) Uani 1 d . . .
H48 H 0.7980 -0.0791 0.3729 0.025 Uiso 1 calc . . R
C73 C 0.2531(5) 0.4772(4) 0.4451(3) 0.0259(13) Uani 1 d . . .
H73 H 0.2260 0.4609 0.4849 0.031 Uiso 1 calc . . R
C36 C 0.2113(6) 0.1522(5) 1.0006(3) 0.0374(17) Uani 1 d . . .
H36 H 0.2563 0.0992 1.0273 0.045 Uiso 1 calc . . R
C16 C 0.6340(5) 0.2330(5) 0.9588(3) 0.0276(13) Uani 1 d . . .
H16 H 0.6350 0.2773 0.9893 0.033 Uiso 1 calc . . R
C84 C 0.9948(6) 0.1124(5) 0.5579(4) 0.0352(15) Uani 1 d . . .
C61 C 0.7347(5) 0.2706(5) 0.5169(3) 0.0304(14) Uani 1 d . . .
H61 H 0.7815 0.2799 0.5478 0.037 Uiso 1 calc . . R
C83 C 0.9706(6) 0.1284(5) 0.6266(3) 0.0360(15) Uani 1 d . . .
H83A H 0.8930 0.1420 0.6346 0.054 Uiso 1 calc . . GR
H83B H 0.9859 0.1824 0.6392 0.054 Uiso 1 calc . . GR
H83C H 1.0164 0.0716 0.6525 0.054 Uiso 1 calc . . GR
C20 C 0.8330(6) 0.1352(6) 0.9860(4) 0.047(2) Uani 1 d . . .
H20A H 0.8367 0.1964 0.9924 0.071 Uiso 1 calc . . GR
H20B H 0.8965 0.0953 0.9604 0.071 Uiso 1 calc . . GR
H20C H 0.8335 0.1035 1.0286 0.071 Uiso 1 calc . . GR
C14 C 0.7262(5) 0.0863(4) 0.9063(3) 0.0260(13) Uani 1 d . . .
H14 H 0.7905 0.0302 0.9005 0.031 Uiso 1 calc . . R
C62 C 0.7158(5) 0.1884(4) 0.5209(3) 0.0294(14) Uani 1 d . . .
H62 H 0.7511 0.1406 0.5537 0.035 Uiso 1 calc . . R
N11 N 0.5464(9) 0.0460(6) 0.0657(5) 0.082(3) Uani 1 d . . .
C79 C 0.2852(6) 0.3039(5) 0.2992(4) 0.0385(16) Uani 1 d . . .
H79A H 0.3567 0.3027 0.2857 0.058 Uiso 1 calc . . GR
H79B H 0.2921 0.2711 0.3420 0.058 Uiso 1 calc . . GR
H79C H 0.2320 0.3698 0.3019 0.058 Uiso 1 calc . . GR
N9 N 1.0111(7) 0.1008(6) 0.5040(4) 0.0558(18) Uani 1 d . . .
C81 C 0.4581(7) 0.2103(6) 0.1168(4) 0.051(2) Uani 1 d . . .
H81A H 0.4633 0.2586 0.0858 0.077 Uiso 1 calc . . GR
H81B H 0.4972 0.2092 0.1571 0.077 Uiso 1 calc . . GR
H81C H 0.3807 0.2254 0.1268 0.077 Uiso 1 calc . . GR
C50 C 1.0816(4) 0.2035(4) 0.3839(3) 0.0189(11) Uani 1 d . . .
C37 C 0.2351(5) 0.2312(5) 0.9936(3) 0.0391(17) Uani 1 d . . .
H37 H 0.2952 0.2333 1.0167 0.047 Uiso 1 calc . . R
C82 C 0.5073(8) 0.1176(7) 0.0879(4) 0.052(2) Uani 1 d . . .
C18 C 0.6334(5) 0.0293(4) 0.8226(4) 0.0336(15) Uani 1 d . . .
H18A H 0.5760 0.0070 0.8344 0.050 Uiso 1 calc . . GR
H18B H 0.7051 -0.0246 0.8236 0.050 Uiso 1 calc . . GR
H18C H 0.6195 0.0590 0.7785 0.050 Uiso 1 calc . . GR
C19 C 0.4383(5) 0.3418(4) 0.9341(3) 0.0284(13) Uani 1 d . . .
H19A H 0.4371 0.3902 0.9010 0.043 Uiso 1 calc . . GR
H19B H 0.4407 0.3644 0.9777 0.043 Uiso 1 calc . . GR
H19C H 0.3720 0.3297 0.9299 0.043 Uiso 1 calc . . GR
N10 N 0.2198(6) 0.2183(5) 0.2143(4) 0.060(2) Uani 1 d . . .
C77 C 0.2599(5) 0.7173(4) 0.2024(4) 0.0343(15) Uani 1 d . . .
H77A H 0.2493 0.7546 0.1612 0.051 Uiso 1 calc . . GR
H77B H 0.1916 0.7109 0.2146 0.051 Uiso 1 calc . . GR
H77C H 0.3185 0.6542 0.1971 0.051 Uiso 1 calc . . GR
C78 C 0.2901(6) 0.7649(5) 0.2536(4) 0.0387(17) Uani 1 d . . .
N12 N 0.3119(7) 0.8024(5) 0.2935(4) 0.062(2) Uani 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
Pd2 Cl3 2.3838(13) . ?
Pd2 P2 2.2626(14) . ?
Pd2 Cl4 2.3918(12) . ?
Pd2 C43 1.997(5) . ?
Pd1 Cl1 2.3796(13) . ?
Pd1 P1 2.2588(14) . ?
Pd1 Cl2 2.3942(12) . ?
Pd1 C5 2.003(5) . ?
P2 C59 1.828(5) . ?
P2 C65 1.824(6) . ?
P2 C71 1.818(6) . ?
P1 C21 1.817(5) . ?
P1 C33 1.835(5) . ?
P1 C27 1.817(5) . ?
N1 C3 1.334(7) . ?
N1 C2 1.386(7) . ?
N1 C12 1.454(7) . ?
N3 C5 1.307(6) . ?
N3 C6 1.376(6) . ?
N2 C3 1.333(7) . ?
N2 C1 1.391(7) . ?
N2 C4 1.441(7) . ?
N7 C44 1.369(7) . ?
N7 C43 1.311(6) . ?
N4 C11 1.367(6) . ?
N4 C4 1.305(6) . ?
N8 C49 1.368(7) . ?
N8 C42 1.304(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(8) . ?
C28 C27 1.403(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(8) . ?
C75 C74 1.389(8) . ?
N5 C40 1.395(7) . ?
N5 C41 1.332(7) . ?
N5 C50 1.450(7) . ?
C59 C64 1.404(8) . ?
C59 C60 1.388(8) . ?
N6 C42 1.440(6) . ?
N6 C39 1.393(7) . ?
N6 C41 1.339(7) . ?
C21 C22 1.390(8) . ?
C21 C26 1.399(7) . ?
C49 C44 1.417(7) . ?
C49 C48 1.413(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(8) . ?
C23 C22 1.375(8) . ?
C76 H76 0.9500 . ?
C76 C71 1.398(8) . ?
C5 C4 1.431(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(9) . ?
C68 H68 0.9500 . ?
C68 C67 1.392(8) . ?
C68 C69 1.383(8) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.401(8) . ?
C8 C7 1.374(7) . ?
C42 C43 1.432(7) . ?
C53 C54 1.387(9) . ?
C53 C58 1.510(8) . ?
C53 C52 1.387(8) . ?
C64 H64 0.9500 . ?
C64 C63 1.389(8) . ?
C6 C11 1.417(7) . ?
C6 C7 1.411(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.347(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.354(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.401(8) . ?
C47 C48 1.364(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.416(7) . ?
C45 C46 1.382(8) . ?
C65 C70 1.396(7) . ?
C65 C66 1.390(8) . ?
C22 H22 0.9500 . ?
C38 H38 0.9500 . ?
C38 C33 1.387(8) . ?
C38 C37 1.394(8) . ?
C1 H1 0.9500 . ?
C71 C72 1.389(8) . ?
C11 C10 1.423(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.400(8) . ?
C34 C35 1.389(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(9) . ?
C10 H10 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.386(8) . ?
C39 H39 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.389(7) . ?
C46 H46 0.9500 . ?
C69 H69 0.9500 . ?
C13 C12 1.406(8) . ?
C13 C14 1.391(8) . ?
C13 C18 1.505(8) . ?
C15 C16 1.392(10) . ?
C15 C20 1.513(9) . ?
C15 C14 1.383(9) . ?
C12 C17 1.391(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(9) . ?
C55 C54 1.391(8) . ?
C55 C56 1.498(8) . ?
C55 C50 1.399(8) . ?
C7 H7 0.9500 . ?
C54 H54 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.383(8) . ?
C63 H63 0.9500 . ?
C63 C62 1.386(9) . ?
C17 C16 1.394(8) . ?
C17 C19 1.504(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(8) . ?
C41 H41 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C80 C79 1.436(11) . ?
C80 N10 1.156(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C51 1.510(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.394(8) . ?
C26 H26 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(11) . ?
C27 C32 1.392(8) . ?
C32 H32 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.386(8) . ?
C51 C52 1.390(8) . ?
C51 C50 1.387(8) . ?
C52 H52 0.9500 . ?
C66 H66 0.9500 . ?
C48 H48 0.9500 . ?
C73 H73 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(11) . ?
C16 H16 0.9500 . ?
C84 C83 1.446(10) . ?
C84 N9 1.130(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14 0.9500 . ?
C62 H62 0.9500 . ?
N11 C82 1.126(12) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.460(13) . ?
C37 H37 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.459(11) . ?
C78 N12 1.129(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pd2 Cl4 91.05(5) . . ?
P2 Pd2 Cl3 178.83(5) . . ?
P2 Pd2 Cl4 90.09(5) . . ?
C43 Pd2 Cl3 87.50(14) . . ?
C43 Pd2 P2 91.36(14) . . ?
C43 Pd2 Cl4 178.47(14) . . ?
Cl1 Pd1 Cl2 92.07(5) . . ?
P1 Pd1 Cl1 177.33(5) . . ?
P1 Pd1 Cl2 90.58(5) . . ?
C5 Pd1 Cl1 86.38(14) . . ?
C5 Pd1 P1 90.98(14) . . ?
C5 Pd1 Cl2 177.65(15) . . ?
C59 P2 Pd2 118.11(17) . . ?
C65 P2 Pd2 109.58(18) . . ?
C65 P2 C59 104.6(3) . . ?
C71 P2 Pd2 113.87(18) . . ?
C71 P2 C59 104.1(3) . . ?
C71 P2 C65 105.6(2) . . ?
C21 P1 Pd1 110.32(18) . . ?
C21 P1 C33 104.9(3) . . ?
C21 P1 C27 105.8(2) . . ?
C33 P1 Pd1 115.25(17) . . ?
C27 P1 Pd1 114.38(18) . . ?
C27 P1 C33 105.4(2) . . ?
C3 N1 C2 108.2(5) . . ?
C3 N1 C12 125.7(5) . . ?
C2 N1 C12 126.2(5) . . ?
C5 N3 C6 118.6(4) . . ?
C3 N2 C1 108.5(5) . . ?
C3 N2 C4 123.0(4) . . ?
C1 N2 C4 128.4(4) . . ?
C43 N7 C44 118.4(4) . . ?
C4 N4 C11 115.7(4) . . ?
C42 N8 C49 116.6(4) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.3(5) . . ?
C27 C28 H28 120.3 . . ?
C76 C75 H75 119.7 . . ?
C76 C75 C74 120.6(5) . . ?
C74 C75 H75 119.7 . . ?
C40 N5 C50 125.4(5) . . ?
C41 N5 C40 109.2(5) . . ?
C41 N5 C50 124.8(5) . . ?
C64 C59 P2 119.3(4) . . ?
C60 C59 P2 122.2(4) . . ?
C60 C59 C64 118.5(5) . . ?
C39 N6 C42 127.4(4) . . ?
C41 N6 C42 123.7(4) . . ?
C41 N6 C39 108.6(4) . . ?
C22 C21 P1 119.2(4) . . ?
C22 C21 C26 119.1(5) . . ?
C26 C21 P1 121.6(4) . . ?
N8 C49 C44 119.6(5) . . ?
N8 C49 C48 120.1(5) . . ?
C48 C49 C44 120.2(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.9(6) . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C71 120.5(5) . . ?
C71 C76 H76 119.8 . . ?
N3 C5 Pd1 116.5(3) . . ?
N3 C5 C4 119.1(5) . . ?
C4 C5 Pd1 124.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.9 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.3(5) . . ?
N1 C3 H3 125.5 . . ?
N2 C3 N1 108.9(5) . . ?
N2 C3 H3 125.5 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(5) . . ?
N8 C42 N6 114.2(4) . . ?
N8 C42 C43 124.9(5) . . ?
C43 C42 N6 120.8(4) . . ?
C54 C53 C58 119.9(6) . . ?
C54 C53 C52 118.6(5) . . ?
C52 C53 C58 121.5(6) . . ?
C59 C64 H64 119.9 . . ?
C63 C64 C59 120.2(5) . . ?
C63 C64 H64 119.9 . . ?
N3 C6 C11 120.5(5) . . ?
N3 C6 C7 120.0(5) . . ?
C7 C6 C11 119.6(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
N1 C2 H2 126.2 . . ?
C1 C2 N1 107.7(5) . . ?
C1 C2 H2 126.2 . . ?
N5 C40 H40 126.8 . . ?
C39 C40 N5 106.5(5) . . ?
C39 C40 H40 126.8 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C48 C47 C46 121.1(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(5) . . ?
C70 C65 P2 122.3(4) . . ?
C66 C65 P2 117.6(4) . . ?
C66 C65 C70 120.1(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22 119.2 . . ?
C33 C38 H38 119.9 . . ?
C33 C38 C37 120.3(6) . . ?
C37 C38 H38 119.9 . . ?
N7 C44 C49 121.6(5) . . ?
N7 C44 C45 119.8(5) . . ?
C45 C44 C49 118.6(5) . . ?
N2 C1 H1 126.6 . . ?
C2 C1 N2 106.8(5) . . ?
C2 C1 H1 126.6 . . ?
C76 C71 P2 118.9(4) . . ?
C72 C71 P2 122.4(4) . . ?
C72 C71 C76 118.7(5) . . ?
N4 C11 C6 121.0(4) . . ?
N4 C11 C10 119.4(5) . . ?
C6 C11 C10 119.6(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.5(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H29 119.4 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C65 C70 H70 120.5 . . ?
C69 C70 C65 119.1(5) . . ?
C69 C70 H70 120.5 . . ?
N7 C43 Pd2 115.6(4) . . ?
N7 C43 C42 118.7(5) . . ?
C42 C43 Pd2 125.7(4) . . ?
N6 C39 H39 126.3 . . ?
C40 C39 N6 107.4(5) . . ?
C40 C39 H39 126.3 . . ?
C68 C67 H67 120.4 . . ?
C66 C67 C68 119.2(5) . . ?
C66 C67 H67 120.4 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C68 C69 C70 120.8(5) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C12 C13 C18 122.2(5) . . ?
C14 C13 C12 117.1(5) . . ?
C14 C13 C18 120.8(5) . . ?
C16 C15 C20 120.4(6) . . ?
C14 C15 C16 119.0(6) . . ?
C14 C15 C20 120.6(7) . . ?
C13 C12 N1 117.4(5) . . ?
C17 C12 N1 119.8(5) . . ?
C17 C12 C13 122.8(5) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C54 C55 C56 121.3(5) . . ?
C54 C55 C50 116.8(5) . . ?
C50 C55 C56 121.9(5) . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C53 C54 C55 122.1(5) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C75 C74 H74 120.3 . . ?
C73 C74 C75 119.3(5) . . ?
C73 C74 H74 120.3 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.5(6) . . ?
C62 C63 H63 119.7 . . ?
C38 C33 P1 121.2(4) . . ?
C38 C33 C34 118.8(5) . . ?
C34 C33 P1 119.8(4) . . ?
C12 C17 C16 117.5(5) . . ?
C12 C17 C19 122.4(5) . . ?
C16 C17 C19 120.1(5) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
N5 C41 N6 108.4(5) . . ?
N5 C41 H41 125.8 . . ?
N6 C41 H41 125.8 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N10 C80 C79 179.0(8) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.6(5) . . ?
C73 C72 H72 119.7 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(5) . . ?
C25 C26 H26 120.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(6) . . ?
C32 C31 H31 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 119.9 . . ?
C28 C27 P1 118.3(4) . . ?
C32 C27 P1 122.7(4) . . ?
C32 C27 C28 118.9(5) . . ?
N4 C4 N2 112.5(4) . . ?
N4 C4 C5 125.1(5) . . ?
C5 C4 N2 122.3(4) . . ?
C31 C32 C27 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(6) . . ?
C61 C60 H60 119.4 . . ?
C52 C51 C57 120.5(5) . . ?
C50 C51 C57 122.1(5) . . ?
C50 C51 C52 117.3(5) . . ?
C53 C52 C51 121.9(6) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(5) . . ?
C67 C66 H66 119.8 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.5(5) . . ?
C47 C48 H48 120.2 . . ?
C74 C73 C72 120.3(6) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C15 C16 C17 121.6(6) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
N9 C84 C83 178.4(8) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(6) . . ?
C62 C61 H61 120.0 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(6) . . ?
C15 C14 H14 119.0 . . ?
C63 C62 C61 119.6(6) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C55 C50 N5 117.2(5) . . ?
C51 C50 N5 119.7(5) . . ?
C51 C50 C55 123.2(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(7) . . ?
C36 C37 H37 119.8 . . ?
N11 C82 C81 179.3(10) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
N12 C78 C77 179.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd2 P2 C59 C64 -62.1(5) . . . . ?
Pd2 P2 C59 C60 117.3(4) . . . . ?
Pd2 P2 C65 C70 124.8(4) . . . . ?
Pd2 P2 C65 C66 -53.4(5) . . . . ?
Pd2 P2 C71 C76 -42.9(5) . . . . ?
Pd2 P2 C71 C72 138.7(4) . . . . ?
Pd1 P1 C21 C22 -48.1(5) . . . . ?
Pd1 P1 C21 C26 129.9(4) . . . . ?
Pd1 P1 C33 C38 104.9(4) . . . . ?
Pd1 P1 C33 C34 -69.6(5) . . . . ?
Pd1 P1 C27 C28 -39.4(5) . . . . ?
Pd1 P1 C27 C32 143.6(4) . . . . ?
Pd1 C5 C4 N2 2.8(7) . . . . ?
Pd1 C5 C4 N4 -180.0(4) . . . . ?
Cl3 Pd2 P2 C59 32(2) . . . . ?
Cl3 Pd2 P2 C65 152(2) . . . . ?
Cl3 Pd2 P2 C71 -90(2) . . . . ?
Cl3 Pd2 C43 N7 -81.0(4) . . . . ?
Cl3 Pd2 C43 C42 98.8(4) . . . . ?
Cl1 Pd1 P1 C21 132.5(11) . . . . ?
Cl1 Pd1 P1 C33 14.0(11) . . . . ?
Cl1 Pd1 P1 C27 -108.5(11) . . . . ?
Cl1 Pd1 C5 N3 -85.7(4) . . . . ?
Cl1 Pd1 C5 C4 92.6(4) . . . . ?
P2 Pd2 C43 N7 98.7(4) . . . . ?
P2 Pd2 C43 C42 -81.4(4) . . . . ?
P2 C59 C64 C63 177.2(4) . . . . ?
P2 C59 C60 C61 -178.2(5) . . . . ?
P2 C65 C70 C69 -179.2(4) . . . . ?
P2 C65 C66 C67 -179.0(4) . . . . ?
P2 C71 C72 C73 178.5(5) . . . . ?
P1 Pd1 C5 N3 94.7(4) . . . . ?
P1 Pd1 C5 C4 -87.0(4) . . . . ?
P1 C21 C22 C23 -178.0(4) . . . . ?
P1 C21 C26 C25 -179.2(5) . . . . ?
P1 C27 C32 C31 177.4(5) . . . . ?
Cl2 Pd1 P1 C21 -40.79(18) . . . . ?
Cl2 Pd1 P1 C33 -159.3(2) . . . . ?
Cl2 Pd1 P1 C27 78.27(19) . . . . ?
Cl2 Pd1 C5 N3 -37(4) . . . . ?
Cl2 Pd1 C5 C4 141(3) . . . . ?
Cl4 Pd2 P2 C59 -160.8(2) . . . . ?
Cl4 Pd2 P2 C65 -41.34(19) . . . . ?
Cl4 Pd2 P2 C71 76.6(2) . . . . ?
Cl4 Pd2 C43 N7 -63(6) . . . . ?
Cl4 Pd2 C43 C42 117(6) . . . . ?
N1 C2 C1 N2 0.1(6) . . . . ?
N1 C12 C17 C16 -178.4(5) . . . . ?
N1 C12 C17 C19 1.3(8) . . . . ?
N3 C5 C4 N2 -179.0(4) . . . . ?
N3 C5 C4 N4 -1.7(8) . . . . ?
N3 C6 C11 N4 -1.0(8) . . . . ?
N3 C6 C11 C10 179.5(5) . . . . ?
N3 C6 C7 C8 -178.9(5) . . . . ?
N4 C11 C10 C9 179.7(5) . . . . ?
N8 C49 C44 N7 -4.0(8) . . . . ?
N8 C49 C44 C45 177.2(5) . . . . ?
N8 C49 C48 C47 -177.6(5) . . . . ?
N8 C42 C43 Pd2 175.0(4) . . . . ?
N8 C42 C43 N7 -5.1(8) . . . . ?
C28 C29 C30 C31 3.1(10) . . . . ?
C28 C27 C32 C31 0.4(9) . . . . ?
C75 C76 C71 P2 -176.9(5) . . . . ?
C75 C76 C71 C72 1.5(9) . . . . ?
C75 C74 C73 C72 -0.2(9) . . . . ?
N5 C40 C39 N6 -1.0(6) . . . . ?
C59 P2 C65 C70 -107.7(5) . . . . ?
C59 P2 C65 C66 74.1(5) . . . . ?
C59 P2 C71 C76 -172.9(4) . . . . ?
C59 P2 C71 C72 8.7(5) . . . . ?
C59 C64 C63 C62 1.3(9) . . . . ?
C59 C60 C61 C62 0.8(10) . . . . ?
N6 C42 C43 Pd2 -3.7(7) . . . . ?
N6 C42 C43 N7 176.2(4) . . . . ?
C21 P1 C33 C38 -16.6(5) . . . . ?
C21 P1 C33 C34 168.9(4) . . . . ?
C21 P1 C27 C28 82.2(5) . . . . ?
C21 P1 C27 C32 -94.8(5) . . . . ?
C49 N8 C42 N6 -179.8(4) . . . . ?
C49 N8 C42 C43 1.4(7) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C76 C75 C74 C73 1.9(9) . . . . ?
C76 C71 C72 C73 0.1(9) . . . . ?
C5 Pd1 P1 C21 141.0(2) . . . . ?
C5 Pd1 P1 C33 22.4(3) . . . . ?
C5 Pd1 P1 C27 -100.0(2) . . . . ?
C5 N3 C6 C11 -1.2(7) . . . . ?
C5 N3 C6 C7 178.3(5) . . . . ?
C24 C23 C22 C21 -4.0(9) . . . . ?
C24 C25 C26 C21 -1.5(9) . . . . ?
C68 C67 C66 C65 -2.0(9) . . . . ?
C3 N1 C2 C1 0.5(6) . . . . ?
C3 N1 C12 C13 74.8(7) . . . . ?
C3 N1 C12 C17 -106.8(6) . . . . ?
C3 N2 C1 C2 -0.6(6) . . . . ?
C3 N2 C4 N4 -29.9(7) . . . . ?
C3 N2 C4 C5 147.7(5) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C42 N8 C49 C44 3.0(7) . . . . ?
C42 N8 C49 C48 -178.5(5) . . . . ?
C42 N6 C39 C40 -173.6(5) . . . . ?
C42 N6 C41 N5 174.6(4) . . . . ?
C64 C59 C60 C61 1.2(9) . . . . ?
C64 C63 C62 C61 0.7(9) . . . . ?
C6 N3 C5 Pd1 -179.2(4) . . . . ?
C6 N3 C5 C4 2.4(7) . . . . ?
C6 C11 C10 C9 -0.8(8) . . . . ?
C9 C8 C7 C6 -0.5(9) . . . . ?
C2 N1 C3 N2 -0.9(6) . . . . ?
C2 N1 C12 C13 -104.0(6) . . . . ?
C2 N1 C12 C17 74.3(7) . . . . ?
C40 N5 C41 N6 -0.7(6) . . . . ?
C40 N5 C50 C55 -94.9(7) . . . . ?
C40 N5 C50 C51 85.1(7) . . . . ?
C65 P2 C59 C64 175.9(4) . . . . ?
C65 P2 C59 C60 -4.8(5) . . . . ?
C65 P2 C71 C76 77.3(5) . . . . ?
C65 P2 C71 C72 -101.1(5) . . . . ?
C65 C70 C69 C68 -1.4(9) . . . . ?
C22 C21 C26 C25 -1.2(8) . . . . ?
C22 C23 C24 C25 1.3(9) . . . . ?
C44 N7 C43 Pd2 -176.2(4) . . . . ?
C44 N7 C43 C42 3.9(7) . . . . ?
C44 C49 C48 C47 0.9(8) . . . . ?
C44 C45 C46 C47 -0.4(9) . . . . ?
C1 N2 C3 N1 1.0(6) . . . . ?
C1 N2 C4 N4 145.4(5) . . . . ?
C1 N2 C4 C5 -37.1(7) . . . . ?
C71 P2 C59 C64 65.3(5) . . . . ?
C71 P2 C59 C60 -115.3(5) . . . . ?
C71 P2 C65 C70 1.8(5) . . . . ?
C71 P2 C65 C66 -176.4(4) . . . . ?
C71 C72 C73 C74 -0.8(9) . . . . ?
C11 N4 C4 N2 177.1(4) . . . . ?
C11 N4 C4 C5 -0.4(7) . . . . ?
C11 C6 C7 C8 0.6(8) . . . . ?
C34 C35 C36 C37 2.7(10) . . . . ?
C29 C28 C27 P1 -176.3(4) . . . . ?
C29 C28 C27 C32 0.8(8) . . . . ?
C29 C30 C31 C32 -1.8(10) . . . . ?
C70 C65 C66 C67 2.7(8) . . . . ?
C43 Pd2 P2 C59 19.7(3) . . . . ?
C43 Pd2 P2 C65 139.2(2) . . . . ?
C43 Pd2 P2 C71 -102.9(2) . . . . ?
C43 N7 C44 C49 0.3(7) . . . . ?
C43 N7 C44 C45 179.1(5) . . . . ?
C39 N6 C42 N8 144.5(5) . . . . ?
C39 N6 C42 C43 -36.7(7) . . . . ?
C39 N6 C41 N5 0.1(6) . . . . ?
C67 C68 C69 C70 2.2(9) . . . . ?
C46 C47 C48 C49 -0.3(9) . . . . ?
C46 C45 C44 N7 -177.7(5) . . . . ?
C46 C45 C44 C49 1.0(8) . . . . ?
C69 C68 C67 C66 -0.5(9) . . . . ?
C13 C12 C17 C16 -0.2(9) . . . . ?
C13 C12 C17 C19 179.5(6) . . . . ?
C12 N1 C3 N2 -179.9(5) . . . . ?
C12 N1 C2 C1 179.5(5) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C12 C17 C16 C15 0.8(9) . . . . ?
C30 C31 C32 C27 0.1(10) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C7 C6 C11 N4 179.6(5) . . . . ?
C7 C6 C11 C10 0.0(8) . . . . ?
C54 C53 C52 C51 -1.6(9) . . . . ?
C54 C55 C50 N5 178.7(5) . . . . ?
C54 C55 C50 C51 -1.3(9) . . . . ?
C74 C75 C76 C71 -2.6(9) . . . . ?
C33 P1 C21 C22 76.6(5) . . . . ?
C33 P1 C21 C26 -105.4(5) . . . . ?
C33 P1 C27 C28 -167.0(4) . . . . ?
C33 P1 C27 C32 16.0(5) . . . . ?
C33 C38 C37 C36 -1.2(10) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C41 N5 C40 C39 1.0(6) . . . . ?
C41 N5 C50 C55 75.9(7) . . . . ?
C41 N5 C50 C51 -104.0(6) . . . . ?
C41 N6 C42 N8 -28.9(7) . . . . ?
C41 N6 C42 C43 149.9(5) . . . . ?
C41 N6 C39 C40 0.6(6) . . . . ?
C58 C53 C54 C55 -177.7(6) . . . . ?
C58 C53 C52 C51 177.6(6) . . . . ?
C57 C51 C52 C53 -179.8(6) . . . . ?
C57 C51 C50 N5 1.3(9) . . . . ?
C57 C51 C50 C55 -178.7(6) . . . . ?
C26 C21 C22 C23 3.9(8) . . . . ?
C56 C55 C54 C53 179.4(6) . . . . ?
C56 C55 C50 N5 -0.8(9) . . . . ?
C56 C55 C50 C51 179.2(6) . . . . ?
C35 C34 C33 P1 171.5(4) . . . . ?
C35 C34 C33 C38 -3.1(8) . . . . ?
C35 C36 C37 C38 -2.1(10) . . . . ?
C27 P1 C21 C22 -172.3(4) . . . . ?
C27 P1 C21 C26 5.8(5) . . . . ?
C27 P1 C33 C38 -128.0(5) . . . . ?
C27 P1 C33 C34 57.6(5) . . . . ?
C27 C28 C29 C30 -2.6(9) . . . . ?
C4 N2 C3 N1 177.0(4) . . . . ?
C4 N2 C1 C2 -176.5(5) . . . . ?
C4 N4 C11 C6 1.7(7) . . . . ?
C4 N4 C11 C10 -178.8(5) . . . . ?
C60 C59 C64 C63 -2.2(8) . . . . ?
C60 C61 C62 C63 -1.7(10) . . . . ?
C52 C53 C54 C55 1.5(10) . . . . ?
C52 C51 C50 N5 -178.8(5) . . . . ?
C52 C51 C50 C55 1.3(9) . . . . ?
C66 C65 C70 C69 -1.0(8) . . . . ?
C48 C49 C44 N7 177.5(5) . . . . ?
C48 C49 C44 C45 -1.3(8) . . . . ?
C48 C47 C46 C45 0.0(9) . . . . ?
C16 C15 C14 C13 0.4(9) . . . . ?
C20 C15 C16 C17 177.0(6) . . . . ?
C20 C15 C14 C13 -177.5(6) . . . . ?
C14 C13 C12 N1 178.0(5) . . . . ?
C14 C13 C12 C17 -0.3(9) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C50 N5 C40 C39 173.1(5) . . . . ?
C50 N5 C41 N6 -172.8(5) . . . . ?
C50 C55 C54 C53 -0.1(9) . . . . ?
C50 C51 C52 C53 0.2(9) . . . . ?
C37 C38 C33 P1 -170.8(5) . . . . ?
C37 C38 C33 C34 3.7(9) . . . . ?
C18 C13 C12 N1 -1.0(8) . . . . ?
C18 C13 C12 C17 -179.3(6) . . . . ?
C18 C13 C14 C15 179.2(6) . . . . ?
C19 C17 C16 C15 -178.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

