#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202606.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_7202606
loop_
_publ_author_name
'Smith, Martin B.'
'Dale, Sophie H.'
'Coles, Simon J.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
'Light, Mark E.'
'Horton, Peter N.'
_publ_section_title
;
 Hydrogen bonded supramolecular assemblies based on neutral
 square-planar palladium(ii) complexes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              165
_journal_paper_doi               10.1039/b616337h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C37 H41 Cl2 N O5 P2 Pd S2'
_chemical_formula_sum            'C37 H41 Cl2 N O5 P2 Pd S2'
_chemical_formula_weight         883.07
_chemical_name_systematic
;
?
;
_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                 93.629(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6157(4)
_cell_length_b                   31.5085(8)
_cell_length_c                   9.9021(2)
_cell_measurement_reflns_used    16510
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3928.21(18)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'Bruker SHELXTL and local programs'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22977
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0437
_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)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4372
_reflns_number_total             6640
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b616337h.txt
_cod_data_source_block           2e.2DMSO
_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      P21/c
_cod_database_code               7202606
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
C1 C -0.0188(3) 0.09473(13) 0.5774(4) 0.0204(10) Uani 1 1 d . . .
C2 C -0.0757(4) 0.06373(14) 0.5050(5) 0.0282(12) Uani 1 1 d . . .
H92 H -0.0623 0.0584 0.4131 0.034 Uiso 1 1 calc R . .
C3 C -0.1522(4) 0.04044(15) 0.5669(5) 0.0376(13) Uani 1 1 d . . .
H3 H -0.1920 0.0195 0.5169 0.045 Uiso 1 1 calc R . .
C4 C -0.1712(4) 0.04767(15) 0.7020(5) 0.0376(13) Uani 1 1 d . . .
H4 H -0.2213 0.0308 0.7457 0.045 Uiso 1 1 calc R . .
C5 C -0.1170(4) 0.07922(17) 0.7708(5) 0.0449(14) Uani 1 1 d . . .
H5 H -0.1313 0.0849 0.8620 0.054 Uiso 1 1 calc R . .
C6 C -0.0412(4) 0.10314(15) 0.7094(4) 0.0326(12) Uani 1 1 d . . .
H6 H -0.0048 0.1253 0.7582 0.039 Uiso 1 1 calc R . .
C7 C 0.1244(3) 0.16896(12) 0.5852(4) 0.0157(10) Uani 1 1 d . . .
C8 C 0.0966(4) 0.20680(14) 0.5195(4) 0.0280(12) Uani 1 1 d . . .
H8 H 0.0610 0.2060 0.4321 0.034 Uiso 1 1 calc R . .
C9 C 0.1200(4) 0.24515(15) 0.5792(5) 0.0335(12) Uani 1 1 d . . .
H9 H 0.0998 0.2706 0.5333 0.040 Uiso 1 1 calc R . .
C10 C 0.1723(4) 0.24712(14) 0.7043(5) 0.0311(12) Uani 1 1 d . . .
H10 H 0.1899 0.2738 0.7442 0.037 Uiso 1 1 calc R . .
C11 C 0.1992(4) 0.21021(15) 0.7717(5) 0.0375(13) Uani 1 1 d . . .
H11 H 0.2336 0.2113 0.8598 0.045 Uiso 1 1 calc R . .
C12 C 0.1760(4) 0.17151(14) 0.7114(4) 0.0314(12) Uani 1 1 d . . .
H12 H 0.1962 0.1461 0.7580 0.038 Uiso 1 1 calc R . .
C13 C 0.3251(3) 0.14615(12) 0.2026(4) 0.0174(10) Uani 1 1 d . . .
C14 C 0.3701(3) 0.17067(13) 0.3077(4) 0.0223(11) Uani 1 1 d . . .
H14 H 0.3568 0.1637 0.3984 0.027 Uiso 1 1 calc R . .
C15 C 0.4336(3) 0.20472(14) 0.2825(5) 0.0262(11) Uani 1 1 d . . .
H15 H 0.4639 0.2212 0.3555 0.031 Uiso 1 1 calc R . .
C16 C 0.4533(3) 0.21512(14) 0.1514(5) 0.0307(12) Uani 1 1 d . . .
H16 H 0.4973 0.2387 0.1341 0.037 Uiso 1 1 calc R . .
C17 C 0.4096(3) 0.19145(14) 0.0456(5) 0.0274(11) Uani 1 1 d . . .
H17 H 0.4235 0.1987 -0.0447 0.033 Uiso 1 1 calc R . .
C18 C 0.3448(3) 0.15688(13) 0.0703(4) 0.0229(11) Uani 1 1 d . . .
H18 H 0.3142 0.1407 -0.0031 0.028 Uiso 1 1 calc R . .
C19 C 0.2405(4) 0.06364(13) 0.1076(4) 0.0202(10) Uani 1 1 d . . .
C20 C 0.3373(4) 0.04878(14) 0.0647(4) 0.0269(11) Uani 1 1 d . . .
H20 H 0.4020 0.0607 0.1014 0.032 Uiso 1 1 calc R . .
C21 C 0.3396(4) 0.01684(14) -0.0306(4) 0.0324(12) Uani 1 1 d . . .
H21 H 0.4057 0.0067 -0.0587 0.039 Uiso 1 1 calc R . .
C22 C 0.2457(4) -0.00037(15) -0.0849(5) 0.0375(13) Uani 1 1 d . . .
H22 H 0.2472 -0.0220 -0.1514 0.045 Uiso 1 1 calc R . .
C23 C 0.1499(4) 0.01365(15) -0.0432(5) 0.0409(14) Uani 1 1 d . . .
H23 H 0.0856 0.0015 -0.0803 0.049 Uiso 1 1 calc R . .
C24 C 0.1470(4) 0.04557(13) 0.0529(4) 0.0285(12) Uani 1 1 d . . .
H24 H 0.0806 0.0551 0.0815 0.034 Uiso 1 1 calc R . .
C25 C 0.3914(3) 0.08604(13) 0.6046(4) 0.0154(10) Uani 1 1 d . . .
C26 C 0.4433(3) 0.12095(13) 0.6619(4) 0.0179(10) Uani 1 1 d . . .
H26 H 0.4178 0.1487 0.6408 0.021 Uiso 1 1 calc R . .
C27 C 0.5326(3) 0.11580(13) 0.7503(4) 0.0211(11) Uani 1 1 d . . .
C28 C 0.5690(3) 0.07503(14) 0.7793(4) 0.0226(11) Uani 1 1 d . . .
H28 H 0.6300 0.0712 0.8394 0.027 Uiso 1 1 calc R . .
C29 C 0.5183(3) 0.04006(14) 0.7224(4) 0.0236(11) Uani 1 1 d . . .
H29 H 0.5447 0.0124 0.7423 0.028 Uiso 1 1 calc R . .
C30 C 0.4278(3) 0.04551(13) 0.6354(4) 0.0197(10) Uani 1 1 d . . .
C31 C 0.5957(4) 0.15196(14) 0.8085(4) 0.0216(11) Uani 1 1 d . . .
C32 C 0.1984(3) 0.08287(13) 0.5652(4) 0.0191(10) Uani 1 1 d . . .
H32A H 0.2055 0.0845 0.6652 0.023 Uiso 1 1 calc R . .
H32B H 0.1782 0.0534 0.5400 0.023 Uiso 1 1 calc R . .
C33 C 0.3112(3) 0.07362(13) 0.3783(4) 0.0182(10) Uani 1 1 d . . .
H33A H 0.2848 0.0440 0.3800 0.022 Uiso 1 1 calc R . .
H33B H 0.3873 0.0727 0.3596 0.022 Uiso 1 1 calc R . .
C34 C 0.3610(4) -0.12164(15) 0.8287(5) 0.0392(13) Uani 1 1 d . . .
H34A H 0.3587 -0.1052 0.9125 0.059 Uiso 1 1 calc R . .
H34B H 0.4317 -0.1342 0.8236 0.059 Uiso 1 1 calc R . .
H34C H 0.3076 -0.1442 0.8278 0.059 Uiso 1 1 calc R . .
C35 C 0.3402(4) -0.12594(15) 0.5581(5) 0.0419(14) Uani 1 1 d . . .
H35A H 0.4104 -0.1394 0.5631 0.063 Uiso 1 1 calc R . .
H35B H 0.3280 -0.1117 0.4705 0.063 Uiso 1 1 calc R . .
H35C H 0.2855 -0.1476 0.5679 0.063 Uiso 1 1 calc R . .
C36 C 0.7914(4) 0.27930(15) 1.0953(4) 0.0388(13) Uani 1 1 d . . .
H36A H 0.8252 0.2962 1.0267 0.058 Uiso 1 1 calc R . .
H36B H 0.8444 0.2719 1.1682 0.058 Uiso 1 1 calc R . .
H36C H 0.7343 0.2958 1.1324 0.058 Uiso 1 1 calc R . .
C37 C 0.8588(4) 0.21275(15) 0.9621(5) 0.0346(13) Uani 1 1 d . . .
H37A H 0.8443 0.1877 0.9053 0.052 Uiso 1 1 calc R . .
H37B H 0.9069 0.2050 1.0397 0.052 Uiso 1 1 calc R . .
H37C H 0.8919 0.2348 0.9089 0.052 Uiso 1 1 calc R . .
N1 N 0.3004(3) 0.09296(10) 0.5108(3) 0.0159(8) Uani 1 1 d . . .
O1 O 0.3733(2) 0.01235(9) 0.5795(3) 0.0266(8) Uani 1 1 d . . .
H1 H 0.3965 -0.0103 0.6147 0.040 Uiso 1 1 calc R . .
O2 O 0.5566(2) 0.18979(9) 0.7725(3) 0.0263(7) Uani 1 1 d . . .
H2 H 0.5902 0.2088 0.8166 0.039 Uiso 1 1 calc R . .
O3 O 0.6755(2) 0.14749(9) 0.8807(3) 0.0309(8) Uani 1 1 d . . .
O4 O 0.4328(2) -0.06046(9) 0.6827(3) 0.0308(8) Uani 1 1 d . . .
O5 O 0.6714(2) 0.24744(9) 0.8970(3) 0.0322(8) Uani 1 1 d . . .
P1 P 0.09351(9) 0.11909(3) 0.50156(11) 0.0174(3) Uani 1 1 d . . .
P2 P 0.23766(9) 0.10268(3) 0.24114(11) 0.0165(3) Uani 1 1 d . . .
Cl1 Cl -0.09311(8) 0.15715(4) 0.30143(11) 0.0282(3) Uani 1 1 d . . .
Cl2 Cl 0.06640(9) 0.14247(3) 0.04354(10) 0.0248(3) Uani 1 1 d . . .
Pd1 Pd 0.07622(3) 0.127886(10) 0.27627(3) 0.01691(11) Uani 1 1 d . . .
S1 S 0.33439(9) -0.08818(4) 0.68984(11) 0.0254(3) Uani 1 1 d . . .
S2 S 0.73810(10) 0.23226(4) 1.02029(12) 0.0302(3) 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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.7(4) . . ?
C2 C1 P1 118.4(3) . . ?
C6 C1 P1 121.5(3) . . ?
C1 C2 H92 120.1 . . ?
C1 C2 C3 119.8(4) . . ?
H92 C2 C3 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
H3 C3 C4 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(5) . . ?
H4 C4 C5 120.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
H5 C5 C6 119.5 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 117.7(4) . . ?
C8 C7 P1 119.3(3) . . ?
C12 C7 P1 122.9(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
H8 C8 C9 119.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
H9 C9 C10 119.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(4) . . ?
H10 C10 C11 120.2 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
H11 C11 C12 120.1 . . ?
C7 C12 C11 121.3(4) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 P2 119.2(3) . . ?
C18 C13 P2 121.9(3) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(4) . . ?
H14 C14 C15 119.5 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
H15 C15 C16 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(4) . . ?
H16 C16 C17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
H17 C17 C18 119.9 . . ?
C13 C18 C17 119.8(4) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 P2 120.5(3) . . ?
C24 C19 P2 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(4) . . ?
H20 C20 C21 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
H21 C21 C22 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
H22 C22 C23 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(5) . . ?
H23 C23 C24 120.0 . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 120.1(4) . . ?
C26 C25 N1 118.6(4) . . ?
C30 C25 N1 121.3(4) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
H26 C26 C27 119.7 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C31 123.2(4) . . ?
C28 C27 C31 117.8(4) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(4) . . ?
H28 C28 C29 119.4 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
H29 C29 C30 120.2 . . ?
C25 C30 C29 119.7(4) . . ?
C25 C30 O1 118.1(4) . . ?
C29 C30 O1 122.2(4) . . ?
C27 C31 O2 113.7(4) . . ?
C27 C31 O3 123.2(4) . . ?
O2 C31 O3 123.1(4) . . ?
H32A C32 H32B 107.9 . . ?
H32A C32 N1 109.2 . . ?
H32A C32 P1 109.2 . . ?
H32B C32 N1 109.2 . . ?
H32B C32 P1 109.2 . . ?
N1 C32 P1 111.8(3) . . ?
H33A C33 H33B 107.8 . . ?
H33A C33 N1 109.1 . . ?
H33A C33 P2 109.1 . . ?
H33B C33 N1 109.1 . . ?
H33B C33 P2 109.1 . . ?
N1 C33 P2 112.6(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34A C34 S1 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34B C34 S1 109.5 . . ?
H34C C34 S1 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35A C35 S1 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35B C35 S1 109.5 . . ?
H35C C35 S1 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36A C36 S2 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H36B C36 S2 109.5 . . ?
H36C C36 S2 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37A C37 S2 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H37B C37 S2 109.5 . . ?
H37C C37 S2 109.5 . . ?
C25 N1 C32 114.4(3) . . ?
C25 N1 C33 113.5(3) . . ?
C32 N1 C33 112.0(3) . . ?
C30 O1 H1 109.5 . . ?
C31 O2 H2 109.5 . . ?
C1 P1 C7 109.24(19) . . ?
C1 P1 C32 99.21(19) . . ?
C1 P1 Pd1 115.72(14) . . ?
C7 P1 C32 104.74(18) . . ?
C7 P1 Pd1 110.65(13) . . ?
C32 P1 Pd1 116.23(14) . . ?
C13 P2 C19 108.63(19) . . ?
C13 P2 C33 104.26(19) . . ?
C13 P2 Pd1 109.69(13) . . ?
C19 P2 C33 99.73(18) . . ?
C19 P2 Pd1 114.60(15) . . ?
C33 P2 Pd1 118.94(14) . . ?
P1 Pd1 P2 94.51(4) . . ?
P1 Pd1 Cl1 88.56(4) . . ?
P1 Pd1 Cl2 175.11(4) . . ?
P2 Pd1 Cl1 176.45(4) . . ?
P2 Pd1 Cl2 84.76(4) . . ?
Cl1 Pd1 Cl2 92.03(4) . . ?
C34 S1 C35 99.2(2) . . ?
C34 S1 O4 105.4(2) . . ?
C35 S1 O4 106.2(2) . . ?
C36 S2 C37 96.6(2) . . ?
C36 S2 O5 104.5(2) . . ?
C37 S2 O5 107.0(2) . . ?
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
C1 C2 1.385(6) . ?
C1 C6 1.381(6) . ?
C1 P1 1.815(4) . ?
C2 H92 0.9500 . ?
C2 C3 1.387(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C7 C12 1.374(5) . ?
C7 P1 1.807(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 C18 1.391(6) . ?
C13 P2 1.814(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(6) . ?
C19 C24 1.388(6) . ?
C19 P2 1.808(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 C30 1.384(5) . ?
C25 N1 1.447(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C27 C28 1.388(6) . ?
C27 C31 1.485(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(5) . ?
C30 O1 1.350(5) . ?
C31 O2 1.330(5) . ?
C31 O3 1.206(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 N1 1.461(5) . ?
C32 P1 1.829(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N1 1.461(5) . ?
C33 P2 1.840(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 S1 1.748(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 S1 1.770(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 S2 1.771(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 S2 1.772(4) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O4 S1 1.523(3) . ?
O5 S2 1.516(3) . ?
P1 Pd1 2.2449(11) . ?
P2 Pd1 2.2337(12) . ?
Cl1 Pd1 2.3544(11) . ?
Cl2 Pd1 2.3454(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.84 1.75 2.586(4) 173.8 .
O1 H1 O4 0.84 1.77 2.603(4) 174.1 .
