#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/61/2226125.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_2226125
loop_
_publ_author_name
'Onani, Martin O.'
'Motswainyana, William M.'
'Iwuoha, Emmanuel I.'
'Darkwa, James'
'Lalancette, Roger A.'
_publ_section_title
;
 Chlorido{N-[2-(diphenylphosphanyl)benzylidene]-2-(2-thienyl)ethanamine-κ²N,P}methylpalladium(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           HB5421
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m688
_journal_paper_doi               10.1107/S1600536810017824
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Pd (C H3) Cl (C25 H22 N P S)], 0.5C2 H2 Cl2'
_chemical_formula_moiety         'C26 H25 Cl N P Pd S, 0.5(C2 H2 Cl2)'
_chemical_formula_sum            'C26.5 H26 Cl2 N P Pd S'
_chemical_formula_weight         598.81
_chemical_name_common
;
2-Chloro-2-methyl-1,1-diphenyl-3-[2-(2-thienyl)ethyl]-1H-
1λ⁴-aza-3-phospha-2-palladanaphthalene dichloromethane hemisolvate
;
_chemical_name_systematic
;
Chlorido{N-[2-(diphenylphosphanyl)benzylidene]-2-(2-thienyl)ethanamine-
κ²N,P}methylpalladium(II) dichloromethane hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.5170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9960(6)
_cell_length_b                   18.6584(11)
_cell_length_c                   13.8167(8)
_cell_measurement_reflns_used    31867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.18
_cell_volume                     2568.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII CCD'
_diffrn_measurement_method       '0.5° φ scans 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31867
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.18
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.039
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+3.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                5600
_reflns_number_total             6376
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5421.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26.50 H26 Cl2 N P Pd S'
_cod_database_code               2226125
_cod_database_fobs_code          2226125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Pd Pd1 0.636610(16) 0.296906(8) 0.583217(12) 0.02079(5) Uani d . 1 . .
Cl Cl1 0.51346(6) 0.20048(3) 0.64253(6) 0.03899(15) Uani d . 1 . .
Cl Cl2A 1.0260(4) 0.55967(18) 1.0814(2) 0.1066(9) Uiso d PD 0.50 A -1
Cl Cl2B 0.9080(4) 0.4537(2) 0.9486(3) 0.1223(11) Uiso d PD 0.50 A -1
S S1A 0.3721(8) 0.3256(4) 0.9098(5) 0.0464(12) Uani d P 0.50 B 1
S S1B 0.3499(8) 0.3404(4) 0.8969(6) 0.0443(12) Uani d P 0.50 B 2
P P1 0.76594(5) 0.38331(3) 0.53464(4) 0.01817(11) Uani d . 1 . .
N N1 0.7551(2) 0.30566(11) 0.72019(14) 0.0289(4) Uani d . 1 . .
C C1 0.5273(2) 0.28695(14) 0.45247(18) 0.0316(5) Uani d . 1 . .
H H1A 0.5795 0.2602 0.4074 0.047 Uiso calc R 1 . .
H H1B 0.5062 0.3347 0.4259 0.047 Uiso calc R 1 . .
H H1C 0.4438 0.2612 0.4615 0.047 Uiso calc R 1 . .
C C2 0.9364(2) 0.34988(11) 0.56117(16) 0.0214(4) Uani d . 1 . .
C C3 0.9725(2) 0.31802(13) 0.65212(17) 0.0268(5) Uani d . 1 . .
C C4 0.8828(3) 0.31090(14) 0.73071(18) 0.0315(5) Uani d . 1 . .
H H4 0.9235 0.3101 0.7952 0.038 Uiso calc R 1 . .
C C5 0.6819(3) 0.30364(16) 0.80910(18) 0.0374(6) Uani d . 1 . .
H H5A 0.7465 0.3037 0.8672 0.045 Uiso calc R 1 . .
H H5B 0.6275 0.2594 0.8100 0.045 Uiso calc R 1 . .
C C6 0.5910(3) 0.36912(17) 0.81044(19) 0.0402(6) Uani d . 1 B .
H H6A 0.6467 0.4130 0.8089 0.048 Uiso calc R 1 . .
H H6B 0.5284 0.3689 0.7513 0.048 Uiso calc R 1 . .
C C7 0.5115(3) 0.37153(19) 0.8982(2) 0.0455(7) Uani d . 1 . .
C C8A 0.5216(8) 0.4289(5) 0.9701(5) 0.0549(18) Uani d P 0.50 B 1
H H8A 0.5839 0.4674 0.9708 0.066 Uiso calc PR 0.50 B 1
C C8B 0.5611(7) 0.3773(5) 0.9925(5) 0.059(2) Uani d P 0.50 B 2
H H8B 0.6537 0.3845 1.0113 0.070 Uiso calc PR 0.50 B 2
C C9A 0.4239(8) 0.4189(5) 1.0396(5) 0.0569(19) Uani d P 0.50 B 1
H H9A 0.4164 0.4492 1.0942 0.068 Uiso calc PR 0.50 B 1
C C9B 0.4608(7) 0.3717(5) 1.0608(4) 0.0522(17) Uani d P 0.50 B 2
H H9B 0.4791 0.3767 1.1290 0.063 Uiso calc PR 0.50 B 2
C C10A 0.3397(3) 0.35877(19) 1.0181(2) 0.0497(8) Uani d P 0.50 B 1
H H10A 0.2753 0.3403 1.0586 0.060 Uiso calc PR 0.50 B 1
C C10B 0.3397(3) 0.35877(19) 1.0181(2) 0.0497(8) Uani d P 0.50 B 2
H H10B 0.2589 0.3595 1.0499 0.060 Uiso calc PR 0.50 B 2
C C11 1.0318(2) 0.35515(12) 0.49348(17) 0.0263(5) Uani d . 1 . .
H H11 1.0084 0.3770 0.4324 0.032 Uiso calc R 1 . .
C C12 1.1615(2) 0.32884(14) 0.5141(2) 0.0323(5) Uani d . 1 . .
H H12 1.2250 0.3320 0.4666 0.039 Uiso calc R 1 . .
C C13 1.1980(3) 0.29822(14) 0.6033(2) 0.0380(6) Uani d . 1 . .
H H13 1.2863 0.2803 0.6175 0.046 Uiso calc R 1 . .
C C14 1.1042(3) 0.29394(14) 0.6720(2) 0.0358(6) Uani d . 1 . .
H H14 1.1301 0.2742 0.7340 0.043 Uiso calc R 1 . .
C C15 0.7553(2) 0.46247(11) 0.61019(15) 0.0195(4) Uani d . 1 . .
C C16 0.8684(2) 0.49563(12) 0.65553(16) 0.0250(4) Uani d . 1 . .
H H16 0.9552 0.4770 0.6473 0.030 Uiso calc R 1 . .
C C17 0.8542(3) 0.55604(13) 0.71283(17) 0.0306(5) Uani d . 1 . .
H H17 0.9313 0.5782 0.7444 0.037 Uiso calc R 1 . .
C C18 0.7276(3) 0.58398(13) 0.72402(17) 0.0309(5) Uani d . 1 . .
H H18 0.7185 0.6258 0.7621 0.037 Uiso calc R 1 . .
C C19 0.6147(3) 0.55098(13) 0.67984(17) 0.0300(5) Uani d . 1 . .
H H19 0.5281 0.5699 0.6883 0.036 Uiso calc R 1 . .
C C20 0.6280(2) 0.49029(12) 0.62321(16) 0.0249(4) Uani d . 1 . .
H H20 0.5504 0.4676 0.5932 0.030 Uiso calc R 1 . .
C C21 0.7591(2) 0.41830(11) 0.41116(15) 0.0203(4) Uani d . 1 . .
C C22 0.7452(2) 0.49174(12) 0.39294(16) 0.0243(4) Uani d . 1 . .
H H22 0.7424 0.5244 0.4455 0.029 Uiso calc R 1 . .
C C23 0.7355(3) 0.51719(13) 0.29770(17) 0.0312(5) Uani d . 1 . .
H H23 0.7263 0.5671 0.2856 0.037 Uiso calc R 1 . .
C C24 0.7393(3) 0.46996(15) 0.22089(17) 0.0328(5) Uani d . 1 . .
H H24 0.7310 0.4874 0.1561 0.039 Uiso calc R 1 . .
C C25 0.7550(3) 0.39725(15) 0.23840(17) 0.0320(5) Uani d . 1 . .
H H25 0.7593 0.3650 0.1855 0.038 Uiso calc R 1 . .
C C26 0.7644(2) 0.37123(13) 0.33299(17) 0.0268(5) Uani d . 1 . .
H H26 0.7744 0.3212 0.3445 0.032 Uiso calc R 1 . .
C C27 0.9815(11) 0.5338(5) 0.9658(6) 0.101(3) Uiso d PD 0.50 A -1
H H27A 0.9199 0.5705 0.9358 0.121 Uiso calc PR 0.50 A -1
H H27B 1.0632 0.5342 0.9297 0.121 Uiso calc PR 0.50 A -1
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'
S S 0.1246 0.1234 '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
C1 Pd1 N1 . . 178.73(9) ?
C1 Pd1 P1 . . 94.76(7) ?
N1 Pd1 P1 . . 85.25(6) ?
C1 Pd1 Cl1 . . 88.88(7) ?
N1 Pd1 Cl1 . . 91.05(6) ?
P1 Pd1 Cl1 . . 175.36(2) ?
C7 S1A C10A . . 96.8(4) ?
C15 P1 C21 . . 104.30(10) ?
C15 P1 C2 . . 104.99(10) ?
C21 P1 C2 . . 106.03(10) ?
C15 P1 Pd1 . . 110.94(7) ?
C21 P1 Pd1 . . 124.56(7) ?
C2 P1 Pd1 . . 104.47(7) ?
C4 N1 C5 . . 117.6(2) ?
C4 N1 Pd1 . . 125.45(17) ?
C5 N1 Pd1 . . 116.96(16) ?
Pd1 C1 H1A . . 109.5 ?
Pd1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Pd1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C11 C2 C3 . . 119.2(2) ?
C11 C2 P1 . . 121.32(17) ?
C3 C2 P1 . . 119.46(17) ?
C14 C3 C2 . . 118.7(2) ?
C14 C3 C4 . . 116.5(2) ?
C2 C3 C4 . . 124.7(2) ?
N1 C4 C3 . . 125.9(2) ?
N1 C4 H4 . . 117.1 ?
C3 C4 H4 . . 117.1 ?
N1 C5 C6 . . 108.9(2) ?
N1 C5 H5A . . 109.9 ?
C6 C5 H5A . . 109.9 ?
N1 C5 H5B . . 109.9 ?
C6 C5 H5B . . 109.9 ?
H5A C5 H5B . . 108.3 ?
C7 C6 C5 . . 112.8(2) ?
C7 C6 H6A . . 109.0 ?
C5 C6 H6A . . 109.0 ?
C7 C6 H6B . . 109.0 ?
C5 C6 H6B . . 109.0 ?
H6A C6 H6B . . 107.8 ?
C8B C7 C8A . . 44.7(4) ?
C8B C7 C6 . . 126.8(4) ?
C8A C7 C6 . . 124.0(4) ?
C8B C7 S1A . . 101.2(4) ?
C8A C7 S1A . . 109.1(4) ?
C6 C7 S1A . . 124.5(4) ?
C8B C7 S1B . . 108.0(4) ?
C8A C7 S1B . . 105.6(4) ?
C6 C7 S1B . . 122.7(4) ?
S1A C7 S1B . . 13.1(3) ?
C9A C8A C7 . . 110.3(6) ?
C9A C8A H8A . . 124.8 ?
C7 C8A H8A . . 124.8 ?
C7 C8B C9B . . 113.8(5) ?
C7 C8B H8B . . 123.1 ?
C9B C8B H8B . . 123.1 ?
C10A C9A C8A . . 112.7(6) ?
C10A C9A H9A . . 123.7 ?
C8A C9A H9A . . 123.7 ?
C8B C9B H9B . . 123.8 ?
C9A C10A S1A . . 109.1(4) ?
C9A C10A H10A . . 125.5 ?
S1A C10A H10A . . 125.5 ?
C2 C11 C12 . . 120.9(2) ?
C2 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C13 C12 C11 . . 120.3(2) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 119.3(2) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C13 C14 C3 . . 121.6(2) ?
C13 C14 H14 . . 119.2 ?
C3 C14 H14 . . 119.2 ?
C16 C15 C20 . . 119.4(2) ?
C16 C15 P1 . . 122.46(16) ?
C20 C15 P1 . . 118.09(16) ?
C17 C16 C15 . . 120.0(2) ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.2(2) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.2(2) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 120.0(2) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C19 C20 C15 . . 120.2(2) ?
C19 C20 H20 . . 119.9 ?
C15 C20 H20 . . 119.9 ?
C26 C21 C22 . . 119.1(2) ?
C26 C21 P1 . . 119.85(17) ?
C22 C21 P1 . . 121.03(16) ?
C23 C22 C21 . . 120.1(2) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C24 C23 C22 . . 120.2(2) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.0(2) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.3(2) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C25 C26 C21 . . 120.2(2) ?
C25 C26 H26 . . 119.9 ?
C21 C26 H26 . . 119.9 ?
Cl2B C27 Cl2A . . 117.9(6) ?
Cl2B C27 H27A . . 107.8 ?
Cl2A C27 H27A . . 107.8 ?
Cl2B C27 H27B . . 107.8 ?
Cl2A C27 H27B . . 107.8 ?
H27A C27 H27B . . 107.2 ?
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 C1 . 2.045(2) y
Pd1 N1 . 2.158(2) y
Pd1 P1 . 2.2039(6) y
Pd1 Cl1 . 2.3628(6) y
Cl2A C27 . 1.695(7) ?
Cl2B C27 . 1.673(8) ?
S1A C7 . 1.655(9) ?
S1A C10A . 1.673(9) ?
S1B C7 . 1.715(9) ?
P1 C15 . 1.817(2) ?
P1 C21 . 1.823(2) ?
P1 C2 . 1.825(2) ?
N1 C4 . 1.278(3) ?
N1 C5 . 1.479(3) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 C11 . 1.391(3) ?
C2 C3 . 1.411(3) ?
C3 C14 . 1.397(3) ?
C3 C4 . 1.467(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.523(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.502(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8B . 1.362(7) ?
C7 C8A . 1.459(8) ?
C8A C9A . 1.434(9) ?
C8A H8A . 0.9500 ?
C8B C9B . 1.434(8) ?
C8B H8B . 0.9500 ?
C9A C10A . 1.420(8) ?
C9A H9A . 0.9500 ?
C9B H9B . 0.9500 ?
C10A H10A . 0.9500 ?
C11 C12 . 1.394(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.381(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.388(4) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.394(3) ?
C15 C20 . 1.398(3) ?
C16 C17 . 1.391(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.388(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.384(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.389(3) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C26 . 1.396(3) ?
C21 C22 . 1.398(3) ?
C22 C23 . 1.395(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.382(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.385(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.390(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9900 ?
C27 H27B . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Pd1 P1 C15 . . . . 122.52(11) ?
N1 Pd1 P1 C15 . . . . -58.75(9) ?
Cl1 Pd1 P1 C15 . . . . -96.0(3) ?
C1 Pd1 P1 C21 . . . . -3.25(11) ?
N1 Pd1 P1 C21 . . . . 175.47(10) ?
Cl1 Pd1 P1 C21 . . . . 138.3(3) ?
C1 Pd1 P1 C2 . . . . -124.85(11) ?
N1 Pd1 P1 C2 . . . . 53.87(9) ?
Cl1 Pd1 P1 C2 . . . . 16.7(3) ?
C1 Pd1 N1 C4 . . . . 46(4) ?
P1 Pd1 N1 C4 . . . . -44.6(2) ?
Cl1 Pd1 N1 C4 . . . . 132.6(2) ?
C1 Pd1 N1 C5 . . . . -133(4) ?
P1 Pd1 N1 C5 . . . . 136.99(18) ?
Cl1 Pd1 N1 C5 . . . . -45.81(17) ?
C15 P1 C2 C11 . . . . -109.01(19) ?
C21 P1 C2 C11 . . . . 1.0(2) ?
Pd1 P1 C2 C11 . . . . 134.17(17) ?
C15 P1 C2 C3 . . . . 70.99(19) ?
C21 P1 C2 C3 . . . . -178.95(18) ?
Pd1 P1 C2 C3 . . . . -45.83(19) ?
C11 C2 C3 C14 . . . . 1.2(3) ?
P1 C2 C3 C14 . . . . -178.79(19) ?
C11 C2 C3 C4 . . . . 178.3(2) ?
P1 C2 C3 C4 . . . . -1.7(3) ?
C5 N1 C4 C3 . . . . -176.1(2) ?
Pd1 N1 C4 C3 . . . . 5.4(4) ?
C14 C3 C4 N1 . . . . -154.4(3) ?
C2 C3 C4 N1 . . . . 28.5(4) ?
C4 N1 C5 C6 . . . . 116.9(3) ?
Pd1 N1 C5 C6 . . . . -64.6(3) ?
N1 C5 C6 C7 . . . . 179.6(2) ?
C5 C6 C7 C8B . . . . 63.5(7) ?
C5 C6 C7 C8A . . . . 119.0(5) ?
C5 C6 C7 S1A . . . . -80.4(4) ?
C5 C6 C7 S1B . . . . -96.0(4) ?
C10A S1A C7 C8B . . . . 32.0(5) ?
C10A S1A C7 C8A . . . . -13.7(5) ?
C10A S1A C7 C6 . . . . -176.8(3) ?
C10A S1A C7 S1B . . . . -90(3) ?
C8B C7 C8A C9A . . . . -75.3(8) ?
C6 C7 C8A C9A . . . . 174.6(6) ?
S1A C7 C8A C9A . . . . 11.4(8) ?
S1B C7 C8A C9A . . . . 24.7(8) ?
C8A C7 C8B C9B . . . . 81.6(9) ?
C6 C7 C8B C9B . . . . -174.7(6) ?
S1A C7 C8B C9B . . . . -24.3(9) ?
S1B C7 C8B C9B . . . . -12.7(10) ?
C7 C8A C9A C10A . . . . -2.9(10) ?
C8A C9A C10A S1A . . . . -6.9(9) ?
C7 S1A C10A C9A . . . . 12.1(6) ?
C3 C2 C11 C12 . . . . 0.6(3) ?
P1 C2 C11 C12 . . . . -179.39(18) ?
C2 C11 C12 C13 . . . . -1.2(4) ?
C11 C12 C13 C14 . . . . 0.0(4) ?
C12 C13 C14 C3 . . . . 1.9(4) ?
C2 C3 C14 C13 . . . . -2.5(4) ?
C4 C3 C14 C13 . . . . -179.8(2) ?
C21 P1 C15 C16 . . . . -96.92(19) ?
C2 P1 C15 C16 . . . . 14.4(2) ?
Pd1 P1 C15 C16 . . . . 126.67(17) ?
C21 P1 C15 C20 . . . . 83.53(18) ?
C2 P1 C15 C20 . . . . -165.18(17) ?
Pd1 P1 C15 C20 . . . . -52.88(18) ?
C20 C15 C16 C17 . . . . -0.3(3) ?
P1 C15 C16 C17 . . . . -179.81(18) ?
C15 C16 C17 C18 . . . . -0.8(4) ?
C16 C17 C18 C19 . . . . 1.3(4) ?
C17 C18 C19 C20 . . . . -0.8(4) ?
C18 C19 C20 C15 . . . . -0.3(4) ?
C16 C15 C20 C19 . . . . 0.8(3) ?
P1 C15 C20 C19 . . . . -179.61(17) ?
C15 P1 C21 C26 . . . . -179.72(17) ?
C2 P1 C21 C26 . . . . 69.74(19) ?
Pd1 P1 C21 C26 . . . . -51.2(2) ?
C15 P1 C21 C22 . . . . -1.3(2) ?
C2 P1 C21 C22 . . . . -111.86(18) ?
Pd1 P1 C21 C22 . . . . 127.25(16) ?
C26 C21 C22 C23 . . . . 0.6(3) ?
P1 C21 C22 C23 . . . . -177.78(18) ?
C21 C22 C23 C24 . . . . 0.1(4) ?
C22 C23 C24 C25 . . . . -1.1(4) ?
C23 C24 C25 C26 . . . . 1.3(4) ?
C24 C25 C26 C21 . . . . -0.5(4) ?
C22 C21 C26 C25 . . . . -0.5(3) ?
P1 C21 C26 C25 . . . . 177.97(18) ?
