#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007855
loop_
_publ_author_name
'Anderson, Carly E.'
'Batsanov, Andrei S.'
'Dyer, Philip W.'
'Fawcett, John'
'Howard, Judith A. K.'
_publ_section_title
;
 Chelating N-pyrrolylphosphino-N'-arylaldimine ligands: synthesis,
 ligand behaviour and applications in catalysis.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5362
_journal_page_last               5378
_journal_paper_doi               10.1039/b611652c
_journal_year                    2006
_chemical_formula_moiety         '(C25 H41 Cl2 N4 P Pd),2(C H2 Cl2)'
_chemical_formula_sum            'C27 H45 Cl6 N4 P Pd'
_chemical_formula_weight         775.74
_chemical_name_systematic
; (3,5-Dimethyl-phenyl)-(bis-(diisopropyl)aminophosphanyl)-
(1H-pyrrol-2-ylmethylene)-amine palladium dichloride,
dichloromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.965(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.742(3)
_cell_length_b                   17.691(4)
_cell_length_c                   14.077(3)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.30
_cell_volume                     3420.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX 2K CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26447
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption correction based on 9366 reflections (SADABS);
R(int) 0.068 before correction and 0.044 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                5165
_reflns_number_total             6713
_reflns_threshold_expression     I>2sĬ)
_cod_data_source_file            b611652c.txt
_cod_data_source_block           14b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3420.5(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.84215(2) 0.827243(16) 0.24257(2) 0.01931(9) Uani 1 1 d . . .
P1 P 0.76426(7) 0.93122(6) 0.19808(7) 0.0198(2) Uani 1 1 d . . .
Cl1 Cl 0.79021(9) 0.84411(7) 0.39302(7) 0.0393(3) Uani 1 1 d . . .
Cl2 Cl 0.91056(7) 0.71073(5) 0.28927(7) 0.0274(2) Uani 1 1 d . . .
N1 N 0.7185(2) 0.91370(17) 0.0852(2) 0.0200(7) Uani 1 1 d . . .
N2 N 0.8972(2) 0.81483(16) 0.1109(2) 0.0194(7) Uani 1 1 d . . .
N3 N 0.6628(2) 0.95915(18) 0.2480(2) 0.0229(7) Uani 1 1 d . . .
N4 N 0.8382(2) 1.00266(17) 0.1882(2) 0.0220(7) Uani 1 1 d . . .
C1 C 0.6418(3) 0.9490(2) 0.0393(3) 0.0281(10) Uani 1 1 d . . .
H1 H 0.5977 0.9827 0.0681 0.034 Uiso 1 1 calc R . .
C2 C 0.6385(3) 0.9286(2) -0.0538(3) 0.0316(10) Uani 1 1 d . . .
H2 H 0.5920 0.9449 -0.1010 0.038 Uiso 1 1 calc R . .
C3 C 0.7155(3) 0.8794(2) -0.0672(3) 0.0305(10) Uani 1 1 d . . .
H3 H 0.7311 0.8562 -0.1255 0.037 Uiso 1 1 calc R . .
C4 C 0.7648(3) 0.8702(2) 0.0173(3) 0.0218(9) Uani 1 1 d . . .
C5 C 0.8529(3) 0.8303(2) 0.0321(3) 0.0242(9) Uani 1 1 d . . .
H5 H 0.8831 0.8128 -0.0235 0.029 Uiso 1 1 calc R . .
C6 C 0.9929(3) 0.7822(2) 0.1030(3) 0.0212(9) Uani 1 1 d . . .
C7 C 1.0080(3) 0.7269(2) 0.0357(3) 0.0248(9) Uani 1 1 d . . .
H7 H 0.9547 0.7074 -0.0015 0.030 Uiso 1 1 calc R . .
C8 C 1.1011(3) 0.7002(2) 0.0230(3) 0.0262(9) Uani 1 1 d . . .
C9 C 1.1765(3) 0.7292(2) 0.0782(3) 0.0272(10) Uani 1 1 d . . .
H9 H 1.2408 0.7115 0.0689 0.033 Uiso 1 1 calc R . .
C10 C 1.1616(3) 0.7835(2) 0.1468(3) 0.0252(9) Uani 1 1 d . . .
C11 C 1.0686(3) 0.8095(2) 0.1589(3) 0.0214(9) Uani 1 1 d . . .
H11 H 1.0568 0.8464 0.2061 0.026 Uiso 1 1 calc R . .
C12 C 1.1175(3) 0.6413(3) -0.0513(3) 0.0411(12) Uani 1 1 d . . .
H12A H 1.1872 0.6298 -0.0532 0.062 Uiso 1 1 calc R . .
H12B H 1.0944 0.6602 -0.1134 0.062 Uiso 1 1 calc R . .
H12C H 1.0817 0.5952 -0.0357 0.062 Uiso 1 1 calc R . .
C13 C 1.2452(3) 0.8152(2) 0.2047(3) 0.0337(11) Uani 1 1 d . . .
H13A H 1.2582 0.8670 0.1840 0.051 Uiso 1 1 calc R . .
H13B H 1.3032 0.7840 0.1961 0.051 Uiso 1 1 calc R . .
H13C H 1.2292 0.8154 0.2720 0.051 Uiso 1 1 calc R . .
C14 C 0.8071(3) 1.0680(2) 0.1281(3) 0.0259(9) Uani 1 1 d . . .
H14 H 0.7345 1.0644 0.1215 0.031 Uiso 1 1 calc R . .
C15 C 0.8435(3) 1.0641(2) 0.0280(3) 0.0354(11) Uani 1 1 d . . .
H15A H 0.9130 1.0764 0.0288 0.053 Uiso 1 1 calc R . .
H15B H 0.8075 1.1004 -0.0123 0.053 Uiso 1 1 calc R . .
H15C H 0.8335 1.0130 0.0028 0.053 Uiso 1 1 calc R . .
C16 C 0.8281(3) 1.1445(2) 0.1712(3) 0.0345(11) Uani 1 1 d . . .
H16A H 0.7956 1.1487 0.2319 0.052 Uiso 1 1 calc R . .
H16B H 0.8038 1.1840 0.1278 0.052 Uiso 1 1 calc R . .
H16C H 0.8985 1.1504 0.1820 0.052 Uiso 1 1 calc R . .
C17 C 0.9367(3) 0.9973(2) 0.2353(3) 0.0283(10) Uani 1 1 d . . .
H17 H 0.9446 0.9433 0.2551 0.034 Uiso 1 1 calc R . .
C18 C 1.0175(3) 1.0128(3) 0.1678(3) 0.0392(12) Uani 1 1 d . . .
H18A H 1.0081 0.9814 0.1108 0.059 Uiso 1 1 calc R . .
H18B H 1.0804 1.0006 0.1990 0.059 Uiso 1 1 calc R . .
H18C H 1.0164 1.0663 0.1497 0.059 Uiso 1 1 calc R . .
C19 C 0.9474(3) 1.0432(3) 0.3254(3) 0.0412(12) Uani 1 1 d . . .
H19A H 0.9494 1.0970 0.3094 0.062 Uiso 1 1 calc R . .
H19B H 1.0078 1.0289 0.3598 0.062 Uiso 1 1 calc R . .
H19C H 0.8919 1.0334 0.3655 0.062 Uiso 1 1 calc R . .
C20 C 0.6672(3) 1.0277(2) 0.3108(3) 0.0287(10) Uani 1 1 d . . .
H20 H 0.7359 1.0463 0.3097 0.034 Uiso 1 1 calc R . .
C21 C 0.6476(4) 1.0121(3) 0.4135(3) 0.0422(12) Uani 1 1 d . . .
H21A H 0.5787 0.9992 0.4196 0.063 Uiso 1 1 calc R . .
H21B H 0.6630 1.0571 0.4515 0.063 Uiso 1 1 calc R . .
H21C H 0.6881 0.9698 0.4361 0.063 Uiso 1 1 calc R . .
C22 C 0.6036(3) 1.0923(2) 0.2727(3) 0.0390(12) Uani 1 1 d . . .
H22A H 0.6110 1.0971 0.2040 0.058 Uiso 1 1 calc R . .
H22B H 0.6236 1.1396 0.3040 0.058 Uiso 1 1 calc R . .
H22C H 0.5353 1.0819 0.2857 0.058 Uiso 1 1 calc R . .
C23 C 0.5853(3) 0.9029(2) 0.2702(3) 0.0281(10) Uani 1 1 d . . .
H23 H 0.5920 0.8915 0.3397 0.034 Uiso 1 1 calc R . .
C25 C 0.5908(3) 0.8286(2) 0.2180(3) 0.0349(11) Uani 1 1 d . . .
H25A H 0.5809 0.8373 0.1496 0.052 Uiso 1 1 calc R . .
H25B H 0.5401 0.7945 0.2401 0.052 Uiso 1 1 calc R . .
H25C H 0.6549 0.8057 0.2304 0.052 Uiso 1 1 calc R . .
C24 C 0.4847(3) 0.9360(3) 0.2521(4) 0.0449(13) Uani 1 1 d . . .
H24A H 0.4746 0.9778 0.2964 0.067 Uiso 1 1 calc R . .
H24B H 0.4355 0.8969 0.2617 0.067 Uiso 1 1 calc R . .
H24C H 0.4788 0.9548 0.1867 0.067 Uiso 1 1 calc R . .
C27 C 0.7628(4) 0.6036(3) 0.1314(3) 0.0486(13) Uani 1 1 d . . .
H27A H 0.8107 0.6304 0.1734 0.058 Uiso 1 1 calc R . .
H27B H 0.7881 0.6027 0.0664 0.058 Uiso 1 1 calc R . .
C26 C 0.5148(4) 0.2271(3) 0.0475(5) 0.0716(18) Uani 1 1 d . . .
H26A H 0.4540 0.2287 0.0079 0.086 Uiso 1 1 calc R . .
H26B H 0.4975 0.2138 0.1132 0.086 Uiso 1 1 calc R . .
Cl3 Cl 0.59147(10) 0.15690(8) 0.00368(10) 0.0561(4) Uani 1 1 d . . .
Cl4 Cl 0.56805(14) 0.31454(10) 0.04790(15) 0.0986(7) Uani 1 1 d . . .
Cl5 Cl 0.74814(11) 0.51142(8) 0.17181(11) 0.0624(4) Uani 1 1 d . . .
Cl6 Cl 0.65365(15) 0.65092(10) 0.13047(16) 0.1070(7) Uani 1 1 d . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 P1 91.33(9) . . ?
N2 Pd1 Cl1 176.29(9) . . ?
P1 Pd1 Cl1 89.44(4) . . ?
N2 Pd1 Cl2 90.15(9) . . ?
P1 Pd1 Cl2 174.53(4) . . ?
Cl1 Pd1 Cl2 89.42(4) . . ?
N4 P1 N3 109.91(17) . . ?
N4 P1 N1 105.72(16) . . ?
N3 P1 N1 99.19(16) . . ?
N4 P1 Pd1 111.85(12) . . ?
N3 P1 Pd1 122.31(12) . . ?
N1 P1 Pd1 105.70(11) . . ?
C1 N1 C4 106.9(3) . . ?
C1 N1 P1 127.3(3) . . ?
C4 N1 P1 124.9(3) . . ?
C5 N2 C6 115.2(3) . . ?
C5 N2 Pd1 126.0(3) . . ?
C6 N2 Pd1 118.7(2) . . ?
C23 N3 C20 115.4(3) . . ?
C23 N3 P1 120.3(3) . . ?
C20 N3 P1 118.2(3) . . ?
C14 N4 C17 122.9(3) . . ?
C14 N4 P1 118.9(3) . . ?
C17 N4 P1 118.2(3) . . ?
C2 C1 N1 109.5(4) . . ?
C2 C1 H1 125.2 . . ?
N1 C1 H1 125.2 . . ?
C1 C2 C3 107.3(4) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C3 C4 N1 107.9(3) . . ?
C3 C4 C5 126.1(4) . . ?
N1 C4 C5 125.7(3) . . ?
N2 C5 C4 128.0(4) . . ?
N2 C5 H5 116.0 . . ?
C4 C5 H5 116.0 . . ?
C11 C6 C7 120.9(4) . . ?
C11 C6 N2 119.4(3) . . ?
C7 C6 N2 119.6(4) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C12 121.7(4) . . ?
C7 C8 C12 119.4(4) . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 C13 120.6(4) . . ?
C9 C10 C13 120.8(4) . . ?
C6 C11 C10 120.2(4) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C16 114.9(3) . . ?
N4 C14 C15 113.4(3) . . ?
C16 C14 C15 110.5(3) . . ?
N4 C14 H14 105.7 . . ?
C16 C14 H14 105.7 . . ?
C15 C14 H14 105.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C19 113.6(3) . . ?
N4 C17 C18 112.6(3) . . ?
C19 C17 C18 112.2(4) . . ?
N4 C17 H17 105.9 . . ?
C19 C17 H17 105.9 . . ?
C18 C17 H17 105.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 114.4(3) . . ?
N3 C20 C22 112.8(3) . . ?
C21 C20 C22 110.8(3) . . ?
N3 C20 H20 106.1 . . ?
C21 C20 H20 106.1 . . ?
C22 C20 H20 106.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C25 115.4(3) . . ?
N3 C23 C24 111.1(3) . . ?
C25 C23 C24 108.4(4) . . ?
N3 C23 H23 107.2 . . ?
C25 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl6 C27 Cl5 110.4(3) . . ?
Cl6 C27 H27A 109.6 . . ?
Cl5 C27 H27A 109.6 . . ?
Cl6 C27 H27B 109.6 . . ?
Cl5 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
Cl4 C26 Cl3 112.3(3) . . ?
Cl4 C26 H26A 109.1 . . ?
Cl3 C26 H26A 109.1 . . ?
Cl4 C26 H26B 109.1 . . ?
Cl3 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.037(3) . ?
Pd1 P1 2.2081(11) . ?
Pd1 Cl1 2.2776(11) . ?
Pd1 Cl2 2.3499(10) . ?
P1 N4 1.631(3) . ?
P1 N3 1.658(3) . ?
P1 N1 1.717(3) . ?
N1 C1 1.368(5) . ?
N1 C4 1.398(5) . ?
N2 C5 1.277(5) . ?
N2 C6 1.444(5) . ?
N3 C23 1.498(5) . ?
N3 C20 1.500(5) . ?
N4 C14 1.487(5) . ?
N4 C17 1.489(5) . ?
C1 C2 1.359(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.370(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(6) . ?
C8 C12 1.499(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 C13 1.495(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.507(5) . ?
C14 C15 1.513(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.508(5) . ?
C17 C18 1.512(6) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.504(6) . ?
C20 C22 1.526(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.511(6) . ?
C23 C24 1.515(5) . ?
C23 H23 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 Cl6 1.717(5) . ?
C27 Cl5 1.741(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 Cl4 1.711(6) . ?
C26 Cl3 1.754(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
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 Pd1 P1 N4 -74.11(15) . . . . ?
Cl1 Pd1 P1 N4 102.26(13) . . . . ?
N2 Pd1 P1 N3 152.44(16) . . . . ?
Cl1 Pd1 P1 N3 -31.19(15) . . . . ?
N2 Pd1 P1 N1 40.47(14) . . . . ?
Cl1 Pd1 P1 N1 -143.16(12) . . . . ?
N4 P1 N1 C1 -83.5(4) . . . . ?
N3 P1 N1 C1 30.3(4) . . . . ?
Pd1 P1 N1 C1 157.7(3) . . . . ?
N4 P1 N1 C4 83.7(3) . . . . ?
N3 P1 N1 C4 -162.4(3) . . . . ?
Pd1 P1 N1 C4 -35.0(3) . . . . ?
P1 Pd1 N2 C5 -36.5(3) . . . . ?
Cl2 Pd1 N2 C5 138.2(3) . . . . ?
P1 Pd1 N2 C6 146.8(2) . . . . ?
Cl2 Pd1 N2 C6 -38.5(3) . . . . ?
N4 P1 N3 C23 -176.4(3) . . . . ?
N1 P1 N3 C23 73.1(3) . . . . ?
Pd1 P1 N3 C23 -42.2(3) . . . . ?
N4 P1 N3 C20 -25.1(3) . . . . ?
N1 P1 N3 C20 -135.6(3) . . . . ?
Pd1 P1 N3 C20 109.1(3) . . . . ?
N3 P1 N4 C14 -62.2(3) . . . . ?
N1 P1 N4 C14 44.0(3) . . . . ?
Pd1 P1 N4 C14 158.6(2) . . . . ?
N3 P1 N4 C17 121.6(3) . . . . ?
N1 P1 N4 C17 -132.3(3) . . . . ?
Pd1 P1 N4 C17 -17.7(3) . . . . ?
C4 N1 C1 C2 0.5(4) . . . . ?
P1 N1 C1 C2 169.7(3) . . . . ?
N1 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 N1 0.2(5) . . . . ?
C2 C3 C4 C5 -173.7(4) . . . . ?
C1 N1 C4 C3 -0.5(4) . . . . ?
P1 N1 C4 C3 -169.9(3) . . . . ?
C1 N1 C4 C5 173.5(4) . . . . ?
P1 N1 C4 C5 4.0(6) . . . . ?
C6 N2 C5 C4 -171.8(4) . . . . ?
Pd1 N2 C5 C4 11.4(6) . . . . ?
C3 C4 C5 N2 -173.5(4) . . . . ?
N1 C4 C5 N2 13.6(7) . . . . ?
C5 N2 C6 C11 133.6(4) . . . . ?
Pd1 N2 C6 C11 -49.3(4) . . . . ?
C5 N2 C6 C7 -42.9(5) . . . . ?
Pd1 N2 C6 C7 134.2(3) . . . . ?
C11 C6 C7 C8 -1.7(6) . . . . ?
N2 C6 C7 C8 174.8(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C12 -178.8(4) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C12 C8 C9 C10 -179.9(4) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C8 C9 C10 C13 -178.8(4) . . . . ?
C7 C6 C11 C10 1.9(6) . . . . ?
N2 C6 C11 C10 -174.6(3) . . . . ?
C9 C10 C11 C6 -0.6(6) . . . . ?
C13 C10 C11 C6 177.4(4) . . . . ?
C17 N4 C14 C16 -48.1(5) . . . . ?
P1 N4 C14 C16 135.8(3) . . . . ?
C17 N4 C14 C15 80.4(4) . . . . ?
P1 N4 C14 C15 -95.7(4) . . . . ?
C14 N4 C17 C19 79.6(5) . . . . ?
P1 N4 C17 C19 -104.3(4) . . . . ?
C14 N4 C17 C18 -49.5(5) . . . . ?
P1 N4 C17 C18 126.7(3) . . . . ?
C23 N3 C20 C21 37.7(5) . . . . ?
P1 N3 C20 C21 -115.0(4) . . . . ?
C23 N3 C20 C22 -90.1(4) . . . . ?
P1 N3 C20 C22 117.2(3) . . . . ?
C20 N3 C23 C25 -170.6(3) . . . . ?
P1 N3 C23 C25 -18.5(5) . . . . ?
C20 N3 C23 C24 65.6(4) . . . . ?
P1 N3 C23 C24 -142.4(3) . . . . ?
