#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:06:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178680 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/91/4079145.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_4079145
loop_
_publ_author_name
'Keske, Eric C.'
'Zenkina, Olena V.'
'Wang, Ruiyao'
'Crudden, Cathleen M.'
_publ_section_title
;
 Synthesis and Structure of Palladium 1,2,3-Triazol-5-ylidene Mesoionic
 Carbene PEPPSI Complexes and Their Catalytic Applications in the
 Mizoroki--Heck Reaction
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6215
_journal_paper_doi               10.1021/om3005228
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C43 H52 Cl4 N6 Pd'
_chemical_formula_weight         901.11
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.719(2)
_cell_length_b                   11.9157(12)
_cell_length_c                   16.9613(17)
_cell_measurement_reflns_used    3166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.44
_cell_volume                     4582.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9175
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.475
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0744
_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)+(0.0966P)²+38.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                2921
_reflns_number_total             4460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005228_si_002.cif
_cod_data_source_block           cc131
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4079145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.2500 0.2500 0.5000 0.0407(3) Uani 1 2 d S . .
N1 N 0.2628(2) -0.0077(4) 0.4995(3) 0.0330(11) Uani 1 1 d . . .
N2 N 0.2366(2) -0.1049(4) 0.5086(3) 0.0383(12) Uani 1 1 d . . .
N3 N 0.1884(2) -0.0732(4) 0.5247(3) 0.0330(11) Uani 1 1 d . A .
C1 C 0.2307(3) 0.0859(5) 0.5081(4) 0.0366(14) Uani 1 1 d . A .
C2 C 0.1820(3) 0.0408(5) 0.5248(4) 0.0365(14) Uani 1 1 d . . .
C3 C 0.1505(3) -0.1616(6) 0.5401(5) 0.0540(18) Uani 1 1 d . . .
H3A H 0.1716 -0.2314 0.5490 0.081 Uiso 1 1 calc R A .
H3B H 0.1161 -0.1685 0.4933 0.081 Uiso 1 1 calc R . .
H3C H 0.1388 -0.1431 0.5881 0.081 Uiso 1 1 calc R . .
C4A C 0.1316(3) 0.1030(6) 0.5381(4) 0.0643(14) Uani 0.809(8) 1 d PG A 1
C5A C 0.1419(3) 0.1945(5) 0.5895(4) 0.0643(14) Uani 0.809(8) 1 d PG A 1
H5AA H 0.1804 0.2153 0.6173 0.077 Uiso 0.809(8) 1 calc PR A 1
C6A C 0.0955(3) 0.2553(5) 0.6000(4) 0.0643(14) Uani 0.809(8) 1 d PG A 1
H6AA H 0.1025 0.3173 0.6349 0.077 Uiso 0.809(8) 1 calc PR A 1
C7A C 0.0386(3) 0.2245(5) 0.5591(4) 0.0643(14) Uani 0.809(8) 1 d PG A 1
H7AA H 0.0071 0.2656 0.5662 0.077 Uiso 0.809(8) 1 calc PR A 1
C8A C 0.0282(3) 0.1329(5) 0.5076(4) 0.0643(14) Uani 0.809(8) 1 d PG A 1
H8AA H -0.0103 0.1121 0.4799 0.077 Uiso 0.809(8) 1 calc PR A 1
C9A C 0.0747(3) 0.0722(5) 0.4971(4) 0.0643(14) Uani 0.809(8) 1 d PG A 1
H9AA H 0.0676 0.0102 0.4623 0.077 Uiso 0.809(8) 1 calc PR A 1
C4B C 0.1298(11) 0.096(2) 0.5425(18) 0.055(6) Uani 0.191(8) 1 d PG A 2
C5B C 0.1004(11) 0.1823(19) 0.4906(18) 0.055(6) Uani 0.191(8) 1 d PG A 2
H5BA H 0.1137 0.2061 0.4470 0.067 Uiso 0.191(8) 1 calc PR A 2
C6B C 0.0508(11) 0.2327(19) 0.5042(17) 0.055(6) Uani 0.191(8) 1 d PG A 2
H6BA H 0.0313 0.2900 0.4696 0.067 Uiso 0.191(8) 1 calc PR A 2
C7B C 0.0307(11) 0.1970(19) 0.5696(17) 0.055(6) Uani 0.191(8) 1 d PG A 2
H7BA H -0.0022 0.2306 0.5786 0.067 Uiso 0.191(8) 1 calc PR A 2
C8B C 0.0601(11) 0.1110(19) 0.6215(17) 0.055(6) Uani 0.191(8) 1 d PG A 2
H8BA H 0.0467 0.0872 0.6650 0.067 Uiso 0.191(8) 1 calc PR A 2
C9B C 0.1096(11) 0.061(2) 0.6079(17) 0.055(6) Uani 0.191(8) 1 d PG A 2
H9BA H 0.1292 0.0034 0.6424 0.067 Uiso 0.191(8) 1 calc PR A 2
C10 C 0.3148(3) -0.0184(5) 0.4709(4) 0.0395(15) Uani 1 1 d . . .
C11 C 0.3052(3) -0.0410(5) 0.3874(4) 0.0474(17) Uani 1 1 d . C .
C12 C 0.3552(4) -0.0645(6) 0.3615(5) 0.060(2) Uani 1 1 d . . .
H12A H 0.3511 -0.0792 0.3063 0.072 Uiso 1 1 calc RD . .
C13 C 0.4099(4) -0.0657(7) 0.4181(6) 0.068(2) Uani 1 1 d . . .
H13A H 0.4426 -0.0838 0.4010 0.081 Uiso 1 1 calc R . .
C14 C 0.4175(3) -0.0407(6) 0.4992(5) 0.060(2) Uani 1 1 d . . .
H14A H 0.4555 -0.0396 0.5356 0.072 Uiso 1 1 calc R . .
C15 C 0.3695(3) -0.0167(5) 0.5291(4) 0.0465(16) Uani 1 1 d . . .
C16 C 0.2449(4) -0.0446(6) 0.3264(4) 0.0527(18) Uani 1 1 d D . .
H16A H 0.2183 -0.0071 0.3526 0.063 Uiso 1 1 calc R B 1
C17 C 0.2241(4) -0.1646(6) 0.3114(5) 0.0593(19) Uani 1 1 d . C .
H17A H 0.2276 -0.2007 0.3632 0.089 Uiso 1 1 calc R . .
H17B H 0.2478 -0.2037 0.2831 0.089 Uiso 1 1 calc R . .
H17C H 0.1836 -0.1657 0.2782 0.089 Uiso 1 1 calc R . .
C18A C 0.242(3) 0.023(7) 0.246(3) 0.074(6) Uani 0.50 1 d PD C 1
H18A H 0.2011 0.0290 0.2133 0.110 Uiso 0.50 1 calc PR C 1
H18B H 0.2637 -0.0156 0.2153 0.110 Uiso 0.50 1 calc PR C 1
H18C H 0.2577 0.0964 0.2606 0.110 Uiso 0.50 1 calc PR C 1
C18B C 0.244(3) 0.008(7) 0.242(3) 0.074(6) Uani 0.50 1 d PD C 2
H18D H 0.2839 0.0252 0.2422 0.110 Uiso 0.50 1 calc PRD C 2
H18E H 0.2211 0.0753 0.2326 0.110 Uiso 0.50 1 calc PR C 2
H18F H 0.2274 -0.0447 0.1983 0.110 Uiso 0.50 1 calc PR C 2
C19 C 0.3788(3) 0.0021(7) 0.6194(5) 0.0555(19) Uani 1 1 d . . .
H19A H 0.3422 0.0339 0.6256 0.067 Uiso 1 1 calc R . .
C20 C 0.3897(5) -0.1071(9) 0.6664(6) 0.087(3) Uani 1 1 d . . .
H20A H 0.3570 -0.1568 0.6444 0.131 Uiso 1 1 calc R . .
H20B H 0.3939 -0.0930 0.7236 0.131 Uiso 1 1 calc R . .
H20C H 0.4252 -0.1410 0.6613 0.131 Uiso 1 1 calc R . .
C21 C 0.4277(4) 0.0852(10) 0.6568(7) 0.097(4) Uani 1 1 d . . .
H21A H 0.4215 0.1523 0.6241 0.145 Uiso 1 1 calc R . .
H21B H 0.4650 0.0527 0.6580 0.145 Uiso 1 1 calc R . .
H21C H 0.4277 0.1031 0.7119 0.145 Uiso 1 1 calc R . .
C22 C 0.0800(14) 0.071(3) 0.2975(16) 0.140(11) Uani 0.50 1 d P . .
H22A H 0.1187 0.0981 0.3285 0.168 Uiso 0.50 1 calc PR . .
H22B H 0.0523 0.0991 0.3252 0.168 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.29930(8) 0.25440(12) 0.64215(9) 0.0435(4) Uani 1 1 d . . .
Cl3 Cl 0.0617(4) 0.1349(12) 0.1979(5) 0.202(5) Uani 0.50 1 d P . .
Cl2 Cl 0.0805(3) -0.0582(9) 0.3032(6) 0.154(3) Uani 0.50 1 d P . .
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'
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
C1 Pd1 C1 180.000(1) . 7_556
C1 Pd1 Cl1 90.35(17) . .
C1 Pd1 Cl1 89.65(17) 7_556 .
C1 Pd1 Cl1 89.65(17) . 7_556
C1 Pd1 Cl1 90.35(17) 7_556 7_556
Cl1 Pd1 Cl1 180.0 . 7_556
N2 N1 C1 113.3(5) . .
N2 N1 C10 115.3(5) . .
C1 N1 C10 130.7(5) . .
N3 N2 N1 103.7(4) . .
N2 N3 C2 113.1(5) . .
N2 N3 C3 116.9(5) . .
C2 N3 C3 130.0(5) . .
C2 C1 N1 103.2(5) . .
C2 C1 Pd1 127.8(4) . .
N1 C1 Pd1 129.0(4) . .
N3 C2 C1 106.7(5) . .
N3 C2 C4A 126.4(5) . .
C1 C2 C4A 126.9(5) . .
N3 C2 C4B 122.3(10) . .
C1 C2 C4B 131.0(10) . .
C4A C2 C4B 4.6(9) . .
N3 C3 H3A 109.5 . .
N3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5A C4A C9A 120.0 . .
C5A C4A C2 119.5(5) . .
C9A C4A C2 120.5(5) . .
C6A C5A C4A 120.0 . .
C6A C5A H5AA 120.0 . .
C4A C5A H5AA 120.0 . .
C7A C6A C5A 120.0 . .
C7A C6A H6AA 120.0 . .
C5A C6A H6AA 120.0 . .
C6A C7A C8A 120.0 . .
C6A C7A H7AA 120.0 . .
C8A C7A H7AA 120.0 . .
C9A C8A C7A 120.0 . .
C9A C8A H8AA 120.0 . .
C7A C8A H8AA 120.0 . .
C8A C9A C4A 120.0 . .
C8A C9A H9AA 120.0 . .
C4A C9A H9AA 120.0 . .
C5B C4B C9B 120.0 . .
C5B C4B C2 118.9(14) . .
C9B C4B C2 121.1(14) . .
C4B C5B C6B 120.0 . .
C4B C5B H5BA 120.0 . .
C6B C5B H5BA 120.0 . .
C7B C6B C5B 120.0 . .
C7B C6B H6BA 120.0 . .
C5B C6B H6BA 120.0 . .
C8B C7B C6B 120.0 . .
C8B C7B H7BA 120.0 . .
C6B C7B H7BA 120.0 . .
C9B C8B C7B 120.0 . .
C9B C8B H8BA 120.0 . .
C7B C8B H8BA 120.0 . .
C8B C9B C4B 120.0 . .
C8B C9B H9BA 120.0 . .
C4B C9B H9BA 120.0 . .
C15 C10 C11 124.6(6) . .
C15 C10 N1 118.1(5) . .
C11 C10 N1 116.9(6) . .
C10 C11 C12 117.0(7) . .
C10 C11 C16 123.0(6) . .
C12 C11 C16 120.0(7) . .
C13 C12 C11 119.7(7) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
C14 C13 C12 121.5(7) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 121.7(8) . .
C13 C14 H14A 119.2 . .
C15 C14 H14A 119.2 . .
C10 C15 C14 115.5(7) . .
C10 C15 C19 124.0(6) . .
C14 C15 C19 120.4(7) . .
C11 C16 C17 110.0(6) . .
C11 C16 C18A 112(3) . .
C17 C16 C18A 114(3) . .
C11 C16 C18B 112(3) . .
C17 C16 C18B 108(3) . .
C18A C16 C18B 8(6) . .
C11 C16 H16A 106.6 . .
C17 C16 H16A 106.6 . .
C18A C16 H16A 106.6 . .
C18B C16 H16A 113.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18A H18A 109.5 . .
C16 C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C16 C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C16 C18B H18D 109.5 . .
C16 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C16 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C15 C19 C20 111.2(7) . .
C15 C19 C21 113.0(7) . .
C20 C19 C21 110.6(8) . .
C15 C19 H19A 107.2 . .
C20 C19 H19A 107.2 . .
C21 C19 H19A 107.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Cl2 C22 Cl3 118.5(18) . .
Cl2 C22 H22A 107.7 . .
Cl3 C22 H22A 107.7 . .
Cl2 C22 H22B 107.7 . .
Cl3 C22 H22B 107.7 . .
H22A C22 H22B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.022(6) .
Pd1 C1 2.022(6) 7_556
Pd1 Cl1 2.3512(15) .
Pd1 Cl1 2.3512(15) 7_556
N1 N2 1.344(7) .
N1 C1 1.382(7) .
N1 C10 1.458(7) .
N2 N3 1.306(7) .
N3 C2 1.368(7) .
N3 C3 1.457(7) .
C1 C2 1.376(9) .
C2 C4A 1.479(8) .
C2 C4B 1.51(2) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4A C5A 1.374(4) .
C4A C9A 1.374(4) .
C5A C6A 1.374(4) .
C5A H5AA 0.9300 .
C6A C7A 1.373(4) .
C6A H6AA 0.9300 .
C7A C8A 1.374(4) .
C7A H7AA 0.9300 .
C8A C9A 1.373(4) .
C8A H8AA 0.9300 .
C9A H9AA 0.9300 .
C4B C5B 1.397(16) .
C4B C9B 1.397(16) .
C5B C6B 1.397(16) .
C5B H5BA 0.9300 .
C6B C7B 1.397(16) .
C6B H6BA 0.9300 .
C7B C8B 1.397(16) .
C7B H7BA 0.9300 .
C8B C9B 1.397(16) .
C8B H8BA 0.9300 .
C9B H9BA 0.9300 .
C10 C15 1.379(10) .
C10 C11 1.394(9) .
C11 C12 1.408(10) .
C11 C16 1.499(11) .
C12 C13 1.368(12) .
C12 H12A 0.9300 .
C13 C14 1.366(12) .
C13 H13A 0.9300 .
C14 C15 1.406(9) .
C14 H14A 0.9300 .
C15 C19 1.500(10) .
C16 C17 1.510(10) .
C16 C18A 1.562(15) .
C16 C18B 1.562(15) .
C16 H16A 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
C18B H18D 0.9600 .
C18B H18E 0.9600 .
C18B H18F 0.9600 .
C19 C20 1.509(12) .
C19 C21 1.514(11) .
C19 H19A 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 Cl2 1.55(3) .
C22 Cl3 1.78(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
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
C1 N1 N2 N3 -1.3(6) .
C10 N1 N2 N3 -172.8(5) .
N1 N2 N3 C2 1.2(6) .
N1 N2 N3 C3 -178.5(5) .
N2 N1 C1 C2 0.9(6) .
C10 N1 C1 C2 170.8(6) .
N2 N1 C1 Pd1 -179.8(4) .
C10 N1 C1 Pd1 -9.9(9) .
C1 Pd1 C1 C2 -10(5) 7_556
Cl1 Pd1 C1 C2 89.2(6) .
Cl1 Pd1 C1 C2 -90.8(6) 7_556
C1 Pd1 C1 N1 171(3) 7_556
Cl1 Pd1 C1 N1 -89.9(5) .
Cl1 Pd1 C1 N1 90.1(5) 7_556
N2 N3 C2 C1 -0.7(7) .
C3 N3 C2 C1 178.9(6) .
N2 N3 C2 C4A 177.9(6) .
C3 N3 C2 C4A -2.5(11) .
N2 N3 C2 C4B -179.6(14) .
C3 N3 C2 C4B 0.0(17) .
N1 C1 C2 N3 -0.1(6) .
Pd1 C1 C2 N3 -179.4(4) .
N1 C1 C2 C4A -178.7(6) .
Pd1 C1 C2 C4A 2.0(10) .
N1 C1 C2 C4B 178.6(16) .
Pd1 C1 C2 C4B -0.7(18) .
N3 C2 C4A C5A 135.3(6) .
C1 C2 C4A C5A -46.4(9) .
C4B C2 C4A C5A 107(16) .
N3 C2 C4A C9A -47.0(8) .
C1 C2 C4A C9A 131.3(6) .
C4B C2 C4A C9A -75(16) .
C9A C4A C5A C6A 0.0 .
C2 C4A C5A C6A 177.7(6) .
C4A C5A C6A C7A 0.0 .
C5A C6A C7A C8A 0.0 .
C6A C7A C8A C9A 0.0 .
C7A C8A C9A C4A 0.0 .
C5A C4A C9A C8A 0.0 .
C2 C4A C9A C8A -177.7(7) .
N3 C2 C4B C5B -133.1(13) .
C1 C2 C4B C5B 48(2) .
C4A C2 C4B C5B 20(15) .
N3 C2 C4B C9B 45(2) .
C1 C2 C4B C9B -133.7(13) .
C4A C2 C4B C9B -162(18) .
C9B C4B C5B C6B 0.0 .
C2 C4B C5B C6B 178(2) .
C4B C5B C6B C7B 0.0 .
C5B C6B C7B C8B 0.0 .
C6B C7B C8B C9B 0.0 .
C7B C8B C9B C4B 0.0 .
C5B C4B C9B C8B 0.0 .
C2 C4B C9B C8B -178(2) .
N2 N1 C10 C15 -97.1(7) .
C1 N1 C10 C15 93.2(8) .
N2 N1 C10 C11 76.6(7) .
C1 N1 C10 C11 -93.1(8) .
C15 C10 C11 C12 0.6(9) .
N1 C10 C11 C12 -172.7(5) .
C15 C10 C11 C16 178.6(6) .
N1 C10 C11 C16 5.3(9) .
C10 C11 C12 C13 0.8(10) .
C16 C11 C12 C13 -177.3(7) .
C11 C12 C13 C14 -2.2(12) .
C12 C13 C14 C15 2.3(12) .
C11 C10 C15 C14 -0.5(10) .
N1 C10 C15 C14 172.7(6) .
C11 C10 C15 C19 -176.8(6) .
N1 C10 C15 C19 -3.6(10) .
C13 C14 C15 C10 -0.9(10) .
C13 C14 C15 C19 175.5(7) .
C10 C11 C16 C17 -98.4(7) .
C12 C11 C16 C17 79.5(8) .
C10 C11 C16 C18A 133(3) .
C12 C11 C16 C18A -49(3) .
C10 C11 C16 C18B 142(3) .
C12 C11 C16 C18B -41(3) .
C10 C15 C19 C20 100.6(9) .
C14 C15 C19 C20 -75.6(9) .
C10 C15 C19 C21 -134.4(8) .
C14 C15 C19 C21 49.5(10) .
