#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201540.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201540
loop_
_publ_author_name
'Wang, Lailai'
'Kwok, Waihim'
'Zhou, Zhongyuan'
_publ_section_title
'[(R)-4,4'-Bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine-κ²P,P']dichloropalladium(II)'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m322
_journal_page_last               m323
_journal_paper_doi               10.1107/S1600536802009558
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd Cl2 (C38 H34 N2 O4 P2)]'
_chemical_formula_moiety         'C38 H34 Cl2 N2 O4 P2 Pd'
_chemical_formula_sum            'C38 H34 Cl2 N2 O4 P2 Pd'
_chemical_formula_weight         821.91
_chemical_name_systematic
;
A Cationic Palladium (R)-2,2',6,6'-Tetramethoxy-4,4'-Bis(diphenylphosphino)-
3,3'-Bipyridine Complex
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.529(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.551(3)
_cell_length_b                   12.1135(19)
_cell_length_c                   18.410(3)
_cell_measurement_reflns_used    7972
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3793.7(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SHELXTL-NT (Bruker, 1995)'
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12943
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8514
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.354
_refine_ls_abs_structure_details '(Flack, 1983), 1740 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0681
_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)+(0.05P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                5366
_reflns_number_total             6304
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2201540
_cod_database_fobs_code          2201540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pd1 0.0000 0.33049(4) 0.0000 0.03876(13) Uani d S 1 . . Pd
Cl1 0.06969(10) 0.19553(13) -0.02810(11) 0.0839(5) Uani d . 1 . . Cl
P1 -0.03788(6) 0.45652(10) 0.06288(6) 0.0373(3) Uani d . 1 . . P
O1 0.17941(18) 0.6860(3) 0.29516(18) 0.0648(10) Uani d . 1 . . O
O2 0.08494(19) 0.8132(3) 0.02641(18) 0.0624(9) Uani d . 1 . . O
N1 0.1330(2) 0.7517(3) 0.1615(2) 0.0479(10) Uani d . 1 . . N
C1 0.0282(2) 0.5746(4) 0.1016(2) 0.0377(10) Uani d . 1 . . C
C2 0.0811(2) 0.5864(4) 0.1866(2) 0.0440(11) Uani d . 1 . . C
H2A 0.0829 0.5350 0.2250 0.053 Uiso calc R 1 . . H
C3 0.1307(2) 0.6766(4) 0.2122(2) 0.0444(11) Uani d . 1 . . C
C4 0.0830(3) 0.7389(4) 0.0799(3) 0.0456(11) Uani d . 1 . . C
C5 0.0287(2) 0.6533(4) 0.0463(2) 0.0405(10) Uani d . 1 . . C
C6 0.2256(3) 0.7853(6) 0.3248(3) 0.087(2) Uani d . 1 . . C
H6A 0.2524 0.7865 0.3847 0.131 Uiso calc R 1 . . H
H6B 0.1918 0.8485 0.3034 0.131 Uiso calc R 1 . . H
H6C 0.2635 0.7871 0.3060 0.131 Uiso calc R 1 . . H
C7 0.1369(4) 0.9066(6) 0.0600(5) 0.114(3) Uani d . 1 . . C
H7A 0.1340 0.9502 0.0150 0.171 Uiso calc R 1 . . H
H7B 0.1898 0.8811 0.0945 0.171 Uiso calc R 1 . . H
H7C 0.1214 0.9508 0.0927 0.171 Uiso calc R 1 . . H
C8 -0.1353(2) 0.5162(4) 0.0059(3) 0.0464(12) Uani d . 1 . . C
C9 -0.1916(3) 0.4656(5) -0.0656(3) 0.0735(17) Uani d . 1 . . C
H9A -0.1791 0.4024 -0.0854 0.088 Uiso calc R 1 . . H
C10 -0.2670(3) 0.5087(7) -0.1082(4) 0.0934(16) Uani d . 1 . . C
H10A -0.3052 0.4736 -0.1560 0.112 Uiso calc R 1 . . H
C11 -0.2851(4) 0.6004(7) -0.0811(4) 0.0887(16) Uani d . 1 . . C
H11A -0.3356 0.6294 -0.1107 0.106 Uiso calc R 1 . . H
C12 -0.2312(4) 0.6510(6) -0.0118(4) 0.0800(18) Uani d . 1 . . C
H12A -0.2449 0.7141 0.0068 0.096 Uiso calc R 1 . . H
C13 -0.1554(3) 0.6106(5) 0.0325(3) 0.0644(15) Uani d . 1 . . C
H13A -0.1181 0.6472 0.0800 0.077 Uiso calc R 1 . . H
C14 -0.0297(3) 0.3935(4) 0.1570(3) 0.0540(13) Uani d D 1 . . C
C15 0.0369(3) 0.3337(5) 0.2085(3) 0.0816(18) Uani d D 1 . . C
H15A 0.0749 0.3233 0.1927 0.098 Uiso calc R 1 . . H
C16 0.0488(5) 0.2888(6) 0.2831(4) 0.130(4) Uani d D 1 . . C
H16A 0.0951 0.2523 0.3195 0.157 Uiso calc R 1 . . H
C17 -0.0117(5) 0.3012(7) 0.3001(5) 0.115(3) Uani d D 1 . . C
H17A -0.0053 0.2711 0.3495 0.138 Uiso calc R 1 . . H
C18 -0.0807(5) 0.3546(6) 0.2495(4) 0.112(2) Uani d D 1 . . C
H18A -0.1207 0.3591 0.2629 0.134 Uiso calc R 1 . . H
C19 -0.0881(4) 0.4019(6) 0.1774(4) 0.099(2) Uani d D 1 . . C
H19A -0.1338 0.4403 0.1420 0.118 Uiso calc R 1 . . H
Pd2 0.5000 -0.00810(3) 0.5000 0.03204(12) Uani d S 1 . . Pd
Cl2 0.40637(6) -0.14603(10) 0.46162(8) 0.0600(3) Uani d . 1 . . Cl
P2 0.40733(6) 0.12048(10) 0.47772(7) 0.0339(3) Uani d . 1 . . P
O3 0.5687(2) 0.4785(3) 0.5845(2) 0.0671(10) Uani d . 1 . . O
O4 0.4656(2) 0.3371(4) 0.7413(2) 0.0865(13) Uani d . 1 . . O
N2 0.5166(2) 0.4106(3) 0.6634(3) 0.0565(11) Uani d . 1 . . N
C20 0.4471(2) 0.2403(4) 0.5477(2) 0.0363(9) Uani d . 1 . . C
C21 0.4925(2) 0.3191(4) 0.5365(3) 0.0417(10) Uani d . 1 . . C
C22 0.5246(3) 0.4027(4) 0.5953(3) 0.0515(12) Uani d . 1 . . C
C23 0.4745(3) 0.3340(5) 0.6733(3) 0.0581(12) Uani d . 1 . . C
C24 0.4384(3) 0.2479(4) 0.6179(3) 0.0486(11) Uani d . 1 . . C
H24A 0.4087 0.1959 0.6276 0.058 Uiso calc R 1 . . H
C25 0.5946(5) 0.5728(7) 0.6372(6) 0.133(3) Uani d . 1 . . C
H25A 0.6435 0.5983 0.6429 0.200 Uiso calc R 1 . . H
H25B 0.6018 0.5536 0.6912 0.200 Uiso calc R 1 . . H
H25C 0.5559 0.6302 0.6132 0.200 Uiso calc R 1 . . H
C26 0.5021(5) 0.4223(8) 0.7998(5) 0.136(4) Uani d . 1 . . C
H26A 0.4906 0.4139 0.8445 0.204 Uiso calc R 1 . . H
H26B 0.4828 0.4923 0.7731 0.204 Uiso calc R 1 . . H
H26C 0.5579 0.4189 0.8217 0.204 Uiso calc R 1 . . H
C27 0.3274(2) 0.0716(4) 0.4946(3) 0.0419(10) Uani d . 1 . . C
C28 0.3436(2) 0.0060(4) 0.5616(3) 0.0518(12) Uani d . 1 . . C
H28A 0.3952 -0.0151 0.5979 0.062 Uiso calc R 1 . . H
C29 0.2837(3) -0.0293(5) 0.5759(3) 0.0640(14) Uani d . 1 . . C
H29A 0.2951 -0.0731 0.6220 0.077 Uiso calc R 1 . . H
C30 0.2082(3) 0.0007(5) 0.5219(4) 0.0748(14) Uani d . 1 . . C
H30A 0.1678 -0.0215 0.5315 0.090 Uiso calc R 1 . . H
C31 0.1924(4) 0.0612(7) 0.4560(6) 0.123(3) Uani d . 1 . . C
H31A 0.1403 0.0795 0.4190 0.148 Uiso calc R 1 . . H
C32 0.2510(3) 0.0990(6) 0.4397(4) 0.088(2) Uani d . 1 . . C
H32A 0.2384 0.1417 0.3928 0.106 Uiso calc R 1 . . H
C33 0.3559(2) 0.1692(4) 0.3705(3) 0.0448(11) Uani d . 1 . . C
C34 0.3509(4) 0.0990(7) 0.3101(3) 0.108(2) Uani d . 1 . . C
H34A 0.3790 0.0331 0.3253 0.129 Uiso calc R 1 . . H
C35 0.3047(5) 0.1245(8) 0.2271(5) 0.140(3) Uani d . 1 . . C
H35A 0.3031 0.0782 0.1860 0.168 Uiso calc R 1 . . H
C36 0.2595(4) 0.2228(8) 0.2052(4) 0.126(3) Uani d . 1 . . C
H36A 0.2240 0.2379 0.1496 0.151 Uiso calc R 1 . . H
C37 0.2682(3) 0.2943(5) 0.2651(3) 0.0742(17) Uani d . 1 . . C
H37A 0.2422 0.3619 0.2505 0.089 Uiso calc R 1 . . H
C38 0.3146(3) 0.2682(4) 0.3468(3) 0.0505(12) Uani d . 1 . . C
H38A 0.3188 0.3172 0.3877 0.061 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Pd1 P1 2 . 94.57(6) yes
P1 Pd1 Cl1 2 2 164.02(5) ?
P1 Pd1 Cl1 . 2 89.15(5) yes
P1 Pd1 Cl1 2 . 89.15(5) ?
P1 Pd1 Cl1 . . 164.02(5) ?
Cl1 Pd1 Cl1 2 . 91.52(8) yes
C8 P1 C1 . . 104.7(2) ?
C8 P1 C14 . . 106.9(2) ?
C1 P1 C14 . . 104.11(19) ?
C8 P1 Pd1 . . 119.46(15) ?
C1 P1 Pd1 . . 112.60(14) ?
C14 P1 Pd1 . . 107.90(16) ?
C3 O1 C6 . . 117.4(4) ?
C4 O2 C7 . . 118.6(4) ?
C3 N1 C4 . . 117.0(4) ?
C2 C1 C5 . . 118.7(4) ?
C2 C1 P1 . . 120.7(3) ?
C5 C1 P1 . . 120.6(3) ?
C3 C2 C1 . . 118.1(4) ?
C3 C2 H2A . . 120.9 ?
C1 C2 H2A . . 120.9 ?
N1 C3 O1 . . 119.5(4) ?
N1 C3 C2 . . 124.5(4) ?
O1 C3 C2 . . 116.0(4) ?
N1 C4 O2 . . 118.3(4) ?
N1 C4 C5 . . 124.1(4) ?
O2 C4 C5 . . 117.6(4) ?
C4 C5 C1 . . 117.5(4) ?
C4 C5 C5 . 2 118.7(3) ?
C1 C5 C5 . 2 123.7(3) ?
O1 C6 H6A . . 109.5 ?
O1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
O1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O2 C7 H7A . . 109.5 ?
O2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C13 C8 C9 . . 118.5(5) ?
C13 C8 P1 . . 121.9(4) ?
C9 C8 P1 . . 119.5(4) ?
C8 C9 C10 . . 119.9(6) ?
C8 C9 H9A . . 120.0 ?
C10 C9 H9A . . 120.0 ?
C11 C10 C9 . . 120.5(6) ?
C11 C10 H10A . . 119.8 ?
C9 C10 H10A . . 119.8 ?
C10 C11 C12 . . 120.5(6) ?
C10 C11 H11A . . 119.7 ?
C12 C11 H11A . . 119.7 ?
C11 C12 C13 . . 120.9(6) ?
C11 C12 H12A . . 119.6 ?
C13 C12 H12A . . 119.6 ?
C8 C13 C12 . . 119.7(5) ?
C8 C13 H13A . . 120.2 ?
C12 C13 H13A . . 120.2 ?
C19 C14 C15 . . 118.9(5) ?
C19 C14 P1 . . 122.2(4) ?
C15 C14 P1 . . 118.9(4) ?
C14 C15 C16 . . 121.9(6) ?
C14 C15 H15A . . 119.1 ?
C16 C15 H15A . . 119.1 ?
C17 C16 C15 . . 116.1(7) ?
C17 C16 H16A . . 122.0 ?
C15 C16 H16A . . 122.0 ?
C18 C17 C16 . . 124.7(7) ?
C18 C17 H17A . . 117.6 ?
C16 C17 H17A . . 117.6 ?
C17 C18 C19 . . 116.7(7) ?
C17 C18 H18A . . 121.6 ?
C19 C18 H18A . . 121.6 ?
C14 C19 C18 . . 121.6(6) ?
C14 C19 H19A . . 119.2 ?
C18 C19 H19A . . 119.2 ?
P2 Pd2 P2 2_656 . 93.26(6) yes
P2 Pd2 Cl2 2_656 . 172.37(5) ?
P2 Pd2 Cl2 . . 89.97(4) yes
P2 Pd2 Cl2 2_656 2_656 89.97(4) ?
P2 Pd2 Cl2 . 2_656 172.37(5) ?
Cl2 Pd2 Cl2 . 2_656 87.69(6) yes
C33 P2 C27 . . 103.14(19) ?
C33 P2 C20 . . 108.8(2) ?
C27 P2 C20 . . 103.72(19) ?
C33 P2 Pd2 . . 112.62(14) ?
C27 P2 Pd2 . . 114.76(15) ?
C20 P2 Pd2 . . 113.01(13) ?
C22 O3 C25 . . 119.2(4) ?
C23 O4 C26 . . 118.9(5) ?
C23 N2 C22 . . 116.7(4) ?
C24 C20 C21 . . 118.3(4) ?
C24 C20 P2 . . 120.1(3) ?
C21 C20 P2 . . 121.3(3) ?
C22 C21 C20 . . 117.5(3) ?
C22 C21 C21 . 2_656 119.0(3) ?
C20 C21 C21 . 2_656 123.5(3) ?
N2 C22 O3 . . 118.0(4) ?
N2 C22 C21 . . 124.5(4) ?
O3 C22 C21 . . 117.4(4) ?
N2 C23 O4 . . 119.1(5) ?
N2 C23 C24 . . 123.9(4) ?
O4 C23 C24 . . 116.9(5) ?
C23 C24 C20 . . 118.9(4) ?
C23 C24 H24A . . 120.5 ?
C20 C24 H24A . . 120.5 ?
O3 C25 H25A . . 109.5 ?
O3 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O3 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O4 C26 H26A . . 109.5 ?
O4 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O4 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C32 . . 119.3(4) ?
C28 C27 P2 . . 120.1(3) ?
C32 C27 P2 . . 120.5(4) ?
C27 C28 C29 . . 120.6(4) ?
C27 C28 H28A . . 119.7 ?
C29 C28 H28A . . 119.7 ?
C30 C29 C28 . . 119.4(5) ?
C30 C29 H29A . . 120.3 ?
C28 C29 H29A . . 120.3 ?
C31 C30 C29 . . 120.0(5) ?
C31 C30 H30A . . 120.0 ?
C29 C30 H30A . . 120.0 ?
C30 C31 C32 . . 122.3(7) ?
C30 C31 H31A . . 118.8 ?
C32 C31 H31A . . 118.8 ?
C27 C32 C31 . . 118.3(6) ?
C27 C32 H32A . . 120.8 ?
C31 C32 H32A . . 120.8 ?
C34 C33 C38 . . 119.0(4) ?
C34 C33 P2 . . 117.5(4) ?
C38 C33 P2 . . 123.1(3) ?
C33 C34 C35 . . 120.7(6) ?
C33 C34 H34A . . 119.7 ?
C35 C34 H34A . . 119.7 ?
C34 C35 C36 . . 118.7(7) ?
C34 C35 H35A . . 120.6 ?
C36 C35 H35A . . 120.6 ?
C37 C36 C35 . . 120.0(6) ?
C37 C36 H36A . . 120.0 ?
C35 C36 H36A . . 120.0 ?
C36 C37 C38 . . 120.2(5) ?
C36 C37 H37A . . 119.9 ?
C38 C37 H37A . . 119.9 ?
C37 C38 C33 . . 121.1(5) ?
C37 C38 H38A . . 119.4 ?
C33 C38 H38A . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 P1 2 2.2504(11) ?
Pd1 P1 . 2.2504(11) yes
Pd1 Cl1 2 2.3433(14) ?
Pd1 Cl1 . 2.3433(14) yes
P1 C8 . 1.812(4) ?
P1 C1 . 1.822(4) ?
P1 C14 . 1.828(5) ?
O1 C3 . 1.348(5) ?
O1 C6 . 1.441(6) ?
O2 C4 . 1.348(5) ?
O2 C7 . 1.440(7) ?
N1 C3 . 1.321(6) ?
N1 C4 . 1.337(5) ?
C1 C2 . 1.394(5) ?
C1 C5 . 1.397(6) ?
C2 C3 . 1.381(6) ?
C2 H2A . 0.9300 ?
C4 C5 . 1.392(6) ?
C5 C5 2 1.511(8) yes
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 C13 . 1.374(7) ?
C8 C9 . 1.376(6) ?
C9 C10 . 1.385(7) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.335(9) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.337(8) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.382(7) ?
C12 H12A . 0.9300 ?
C13 H13A . 0.9300 ?
C14 C19 . 1.368(5) ?
C14 C15 . 1.379(6) ?
C15 C16 . 1.386(6) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.372(6) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.366(6) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.388(6) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
Pd2 P2 2_656 2.2681(11) yes
Pd2 P2 . 2.2681(11) ?
Pd2 Cl2 . 2.3167(12) yes
Pd2 Cl2 2_656 2.3167(12) ?
P2 C33 . 1.816(4) ?
P2 C27 . 1.834(4) ?
P2 C20 . 1.839(4) ?
O3 C22 . 1.341(5) ?
O3 C25 . 1.420(7) ?
O4 C23 . 1.347(5) ?
O4 C26 . 1.406(8) ?
N2 C23 . 1.312(6) ?
N2 C22 . 1.340(6) ?
C20 C24 . 1.387(5) ?
C20 C21 . 1.387(6) ?
C21 C22 . 1.386(6) ?
C21 C21 2_656 1.510(7) yes
C23 C24 . 1.385(7) ?
C24 H24A . 0.9300 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.367(6) ?
C27 C32 . 1.369(6) ?
C28 C29 . 1.389(6) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.362(7) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.316(9) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.398(8) ?
C31 H31A . 0.9300 ?
C32 H32A . 0.9300 ?
C33 C34 . 1.365(7) ?
C33 C38 . 1.390(6) ?
C34 C35 . 1.374(9) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.418(9) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.346(9) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.357(6) ?
C37 H37A . 0.9300 ?
C38 H38A . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
P1 Pd1 P1 C8 2 . 84.13(18)
Cl1 Pd1 P1 C8 2 . -80.32(18)
Cl1 Pd1 P1 C8 . . -172.9(2)
P1 Pd1 P1 C1 2 . -39.31(14)
Cl1 Pd1 P1 C1 2 . 156.25(15)
Cl1 Pd1 P1 C1 . . 63.7(2)
P1 Pd1 P1 C14 2 . -153.63(16)
Cl1 Pd1 P1 C14 2 . 41.93(16)
Cl1 Pd1 P1 C14 . . -50.6(3)
C8 P1 C1 C2 . . 124.0(4)
C14 P1 C1 C2 . . 11.9(4)
Pd1 P1 C1 C2 . . -104.7(3)
C8 P1 C1 C5 . . -58.1(4)
C14 P1 C1 C5 . . -170.1(4)
Pd1 P1 C1 C5 . . 73.2(4)
C5 C1 C2 C3 . . 0.9(6)
P1 C1 C2 C3 . . 178.9(3)
C4 N1 C3 O1 . . -179.4(4)
C4 N1 C3 C2 . . 0.6(7)
C6 O1 C3 N1 . . 6.8(7)
C6 O1 C3 C2 . . -173.2(4)
C1 C2 C3 N1 . . -1.6(7)
C1 C2 C3 O1 . . 178.4(4)
C3 N1 C4 O2 . . -178.9(4)
C3 N1 C4 C5 . . 1.2(7)
C7 O2 C4 N1 . . -4.1(7)
C7 O2 C4 C5 . . 175.8(5)
N1 C4 C5 C1 . . -1.8(7)
O2 C4 C5 C1 . . 178.3(4)
N1 C4 C5 C5 . 2 175.4(4)
O2 C4 C5 C5 . 2 -4.6(7)
C2 C1 C5 C4 . . 0.7(6)
P1 C1 C5 C4 . . -177.3(3)
C2 C1 C5 C5 . 2 -176.4(4)
P1 C1 C5 C5 . 2 5.7(6)
C1 P1 C8 C13 . . -37.0(4)
C14 P1 C8 C13 . . 73.1(5)
Pd1 P1 C8 C13 . . -164.2(4)
C1 P1 C8 C9 . . 143.7(4)
C14 P1 C8 C9 . . -106.2(4)
Pd1 P1 C8 C9 . . 16.5(5)
C13 C8 C9 C10 . . -1.3(8)
P1 C8 C9 C10 . . 178.1(5)
C8 C9 C10 C11 . . 1.2(10)
C9 C10 C11 C12 . . -1.0(11)
C10 C11 C12 C13 . . 1.1(11)
C9 C8 C13 C12 . . 1.3(8)
P1 C8 C13 C12 . . -178.0(4)
C11 C12 C13 C8 . . -1.2(9)
C8 P1 C14 C19 . . -4.2(5)
C1 P1 C14 C19 . . 106.3(5)
Pd1 P1 C14 C19 . . -133.9(4)
C8 P1 C14 C15 . . 174.6(4)
C1 P1 C14 C15 . . -74.9(5)
Pd1 P1 C14 C15 . . 45.0(5)
C19 C14 C15 C16 . . -4.7(9)
P1 C14 C15 C16 . . 176.5(5)
C14 C15 C16 C17 . . 4.0(10)
C15 C16 C17 C18 . . -0.6(12)
C16 C17 C18 C19 . . -1.9(12)
C15 C14 C19 C18 . . 1.9(9)
P1 C14 C19 C18 . . -179.3(5)
C17 C18 C19 C14 . . 1.3(10)
P2 Pd2 P2 C33 2_656 . 84.79(18)
Cl2 Pd2 P2 C33 . . -88.28(18)
Cl2 Pd2 P2 C33 2_656 . -160.3(4)
P2 Pd2 P2 C27 2_656 . -157.60(17)
Cl2 Pd2 P2 C27 . . 29.32(16)
Cl2 Pd2 P2 C27 2_656 . -42.7(4)
P2 Pd2 P2 C20 2_656 . -38.94(13)
Cl2 Pd2 P2 C20 . . 147.98(15)
Cl2 Pd2 P2 C20 2_656 . 75.9(4)
C33 P2 C20 C24 . . 134.4(4)
C27 P2 C20 C24 . . 25.1(4)
Pd2 P2 C20 C24 . . -99.8(3)
C33 P2 C20 C21 . . -51.8(4)
C27 P2 C20 C21 . . -161.1(4)
Pd2 P2 C20 C21 . . 74.0(4)
C24 C20 C21 C22 . . -1.8(6)
P2 C20 C21 C22 . . -175.8(3)
C24 C20 C21 C21 . 2_656 179.1(4)
P2 C20 C21 C21 . 2_656 5.2(6)
C23 N2 C22 O3 . . -178.6(4)
C23 N2 C22 C21 . . -1.0(7)
C25 O3 C22 N2 . . -10.0(8)
C25 O3 C22 C21 . . 172.3(6)
C20 C21 C22 N2 . . 2.1(7)
C21 C21 C22 N2 2_656 . -178.8(5)
C20 C21 C22 O3 . . 179.7(4)
C21 C21 C22 O3 2_656 . -1.2(7)
C22 N2 C23 O4 . . 179.0(5)
C22 N2 C23 C24 . . -0.3(8)
C26 O4 C23 N2 . . -0.3(9)
C26 O4 C23 C24 . . 179.2(6)
N2 C23 C24 C20 . . 0.5(8)
O4 C23 C24 C20 . . -178.9(5)
C21 C20 C24 C23 . . 0.6(7)
P2 C20 C24 C23 . . 174.6(4)
C33 P2 C27 C28 . . 165.1(4)
C20 P2 C27 C28 . . -81.5(4)
Pd2 P2 C27 C28 . . 42.2(4)
C33 P2 C27 C32 . . -14.0(5)
C20 P2 C27 C32 . . 99.4(5)
Pd2 P2 C27 C32 . . -136.9(5)
C32 C27 C28 C29 . . -2.4(8)
P2 C27 C28 C29 . . 178.5(4)
C27 C28 C29 C30 . . 0.9(9)
C28 C29 C30 C31 . . 1.1(10)
C29 C30 C31 C32 . . -1.5(13)
C28 C27 C32 C31 . . 1.9(10)
P2 C27 C32 C31 . . -179.0(6)
C30 C31 C32 C27 . . 0.0(13)
C27 P2 C33 C34 . . -97.1(5)
C20 P2 C33 C34 . . 153.3(5)
Pd2 P2 C33 C34 . . 27.2(5)
C27 P2 C33 C38 . . 75.5(4)
C20 P2 C33 C38 . . -34.2(4)
Pd2 P2 C33 C38 . . -160.3(3)
C38 C33 C34 C35 . . -1.1(11)
P2 C33 C34 C35 . . 171.8(7)
C33 C34 C35 C36 . . -2.9(14)
C34 C35 C36 C37 . . 6.4(14)
C35 C36 C37 C38 . . -6.0(12)
C36 C37 C38 C33 . . 2.0(9)
C34 C33 C38 C37 . . 1.6(8)
P2 C33 C38 C37 . . -170.8(4)
