#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179771 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006737.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_7006737
loop_
_publ_author_name
'Chapman, Christopher J.'
'Frost, Christopher G.'
'Mahon, Mary F.'
_publ_section_title
;
 Structure and reactivity of new phosphine ligands containing the
 hemi-labile sulfone moiety.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2251
_journal_page_last               2262
_journal_paper_doi               10.1039/b513390d
_journal_year                    2006
_chemical_formula_sum            'C41.25 H50 Cl3 N2 O2 P Pd S'
_chemical_formula_weight         881.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.523(1)
_cell_angle_beta                 100.290(1)
_cell_angle_gamma                108.962(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6200(1)
_cell_length_b                   15.3270(1)
_cell_length_c                   15.3980(1)
_cell_measurement_reflns_used    39265
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     2133.66(4)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43431
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.7701
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             911
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         12423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0310
_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
[1.00000+0.00000exp(0.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+1.1573*P+(0.0452P)²+0.0000sinθ/λ]
where P = 0.00000Fo² + 1.00000Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                10845
_reflns_number_total             12423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513390d.txt
_cod_data_source_block           c:\backup\helix\h01cgf5\maxus\k01cgf5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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        2133.66(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.391148(12) 0.241485(9) 0.297030(8) 0.01846(5) Uani 1 1 d . . .
Cl1 Cl 0.30969(4) 0.15696(3) 0.12259(3) 0.02591(9) Uani 1 1 d . . .
Cl2 Cl -0.01502(8) 0.17688(6) -0.05646(6) 0.06387(19) Uani 1 1 d . . .
Cl3 Cl 0.05564(9) 0.03907(7) -0.19760(6) 0.0690(2) Uani 1 1 d . . .
S1 S 0.74311(4) 0.33985(3) 0.21754(3) 0.01934(8) Uani 1 1 d . . .
P1 P 0.55591(4) 0.18017(3) 0.30915(3) 0.01704(8) Uani 1 1 d . . .
O1 O 0.88687(13) 0.38595(9) 0.27784(9) 0.0262(3) Uani 1 1 d . . .
O2 O 0.64107(14) 0.35949(9) 0.26150(9) 0.0255(3) Uani 1 1 d . . .
N1 N 0.25686(15) 0.31842(11) 0.29448(11) 0.0240(3) Uani 1 1 d . . .
N2 N 0.73782(15) 0.36814(10) 0.12401(10) 0.0213(3) Uani 1 1 d . . .
C1 C 0.40943(17) 0.29053(13) 0.43804(12) 0.0225(3) Uani 1 1 d . . .
C2 C 0.4567(2) 0.25751(15) 0.50690(14) 0.0302(4) Uani 1 1 d . . .
H2 H 0.4919 0.2070 0.4892 0.036 Uiso 1 1 calc R . .
C3 C 0.4535(2) 0.29705(17) 0.60133(14) 0.0363(4) Uani 1 1 d . . .
H3 H 0.4864 0.2733 0.6468 0.044 Uiso 1 1 calc R . .
C4 C 0.4026(2) 0.37068(17) 0.62894(14) 0.0369(5) Uani 1 1 d . . .
H4 H 0.4019 0.3983 0.6934 0.044 Uiso 1 1 calc R . .
C5 C 0.35317(19) 0.40351(15) 0.56198(14) 0.0318(4) Uani 1 1 d . . .
H5 H 0.3177 0.4537 0.5805 0.038 Uiso 1 1 calc R . .
C6 C 0.35462(17) 0.36355(13) 0.46696(13) 0.0254(3) Uani 1 1 d . . .
C7 C 0.3037(2) 0.39898(14) 0.39375(14) 0.0292(4) Uani 1 1 d . . .
H7A H 0.3800 0.4604 0.3992 0.035 Uiso 1 1 calc R . .
H7B H 0.2246 0.4163 0.4058 0.035 Uiso 1 1 calc R . .
C8 C 0.2678(2) 0.36696(17) 0.22516(16) 0.0364(4) Uani 1 1 d . . .
H8A H 0.2291 0.3149 0.1592 0.055 Uiso 1 1 calc R . .
H8B H 0.3666 0.4088 0.2376 0.055 Uiso 1 1 calc R . .
H8C H 0.2151 0.4093 0.2329 0.055 Uiso 1 1 calc R . .
C9 C 0.11018(19) 0.24676(16) 0.26905(15) 0.0335(4) Uani 1 1 d . . .
H9A H 0.0490 0.2829 0.2708 0.050 Uiso 1 1 calc R . .
H9B H 0.1027 0.2155 0.3155 0.050 Uiso 1 1 calc R . .
H9C H 0.0816 0.1944 0.2041 0.050 Uiso 1 1 calc R . .
C10 C 0.49188(18) 0.06508(12) 0.33021(12) 0.0218(3) Uani 1 1 d . . .
C11 C 0.5757(2) 0.03411(15) 0.38251(15) 0.0317(4) Uani 1 1 d . . .
H11 H 0.6738 0.0740 0.4101 0.038 Uiso 1 1 calc R . .
C12 C 0.5173(3) -0.05479(16) 0.39489(17) 0.0409(5) Uani 1 1 d . . .
H12 H 0.5758 -0.0751 0.4309 0.049 Uiso 1 1 calc R . .
C13 C 0.3755(3) -0.11342(16) 0.35531(17) 0.0424(5) Uani 1 1 d . . .
H13 H 0.3360 -0.1742 0.3638 0.051 Uiso 1 1 calc R . .
C14 C 0.2910(3) -0.08361(17) 0.3033(2) 0.0488(6) Uani 1 1 d . . .
H14 H 0.1931 -0.1241 0.2757 0.059 Uiso 1 1 calc R . .
C15 C 0.3484(2) 0.00551(15) 0.29103(17) 0.0372(5) Uani 1 1 d . . .
H15 H 0.2892 0.0258 0.2556 0.045 Uiso 1 1 calc R . .
C16 C 0.72766(16) 0.26031(12) 0.39995(11) 0.0196(3) Uani 1 1 d . . .
C17 C 0.83852(18) 0.23001(14) 0.39835(12) 0.0245(3) Uani 1 1 d . . .
H17 H 0.8237 0.1670 0.3510 0.029 Uiso 1 1 calc R . .
C18 C 0.97021(19) 0.29204(16) 0.46593(13) 0.0292(4) Uani 1 1 d . . .
H18 H 1.0447 0.2706 0.4656 0.035 Uiso 1 1 calc R . .
C19 C 0.99310(19) 0.38468(16) 0.53355(13) 0.0312(4) Uani 1 1 d . . .
H19 H 1.0836 0.4273 0.5791 0.037 Uiso 1 1 calc R . .
C20 C 0.88436(19) 0.41563(15) 0.53505(13) 0.0299(4) Uani 1 1 d . . .
H20 H 0.9005 0.4794 0.5818 0.036 Uiso 1 1 calc R . .
C21 C 0.75194(18) 0.35400(13) 0.46864(12) 0.0240(3) Uani 1 1 d . . .
H21 H 0.6778 0.3757 0.4700 0.029 Uiso 1 1 calc R . .
C22 C 0.61106(16) 0.13989(12) 0.20110(11) 0.0179(3) Uani 1 1 d . . .
C23 C 0.58163(18) 0.03761(12) 0.15444(12) 0.0228(3) Uani 1 1 d . . .
H23 H 0.5262 -0.0094 0.1751 0.027 Uiso 1 1 calc R . .
C24 C 0.6313(2) 0.00294(13) 0.07871(13) 0.0261(3) Uani 1 1 d . . .
H24 H 0.6077 -0.0672 0.0474 0.031 Uiso 1 1 calc R . .
C25 C 0.7148(2) 0.06979(14) 0.04869(13) 0.0268(4) Uani 1 1 d . . .
H25 H 0.7515 0.0464 -0.0016 0.032 Uiso 1 1 calc R . .
C26 C 0.74437(18) 0.17141(13) 0.09280(12) 0.0232(3) Uani 1 1 d . . .
H26 H 0.8015 0.2178 0.0723 0.028 Uiso 1 1 calc R . .
C27 C 0.69143(16) 0.20638(12) 0.16665(11) 0.0186(3) Uani 1 1 d . . .
C28 C 0.85329(19) 0.45668(13) 0.12576(13) 0.0261(3) Uani 1 1 d . . .
H28 H 0.8183 0.4655 0.0657 0.031 Uiso 1 1 calc R . .
C29 C 0.9829(2) 0.43524(18) 0.11858(16) 0.0370(5) Uani 1 1 d . . .
H29A H 1.0125 0.4155 0.1714 0.044 Uiso 1 1 calc R . .
H29B H 0.9576 0.3776 0.0567 0.044 Uiso 1 1 calc R . .
C30 C 1.1061(2) 0.5255(2) 0.12443(18) 0.0538(7) Uani 1 1 d . . .
H30A H 1.1903 0.5105 0.1294 0.065 Uiso 1 1 calc R . .
H30B H 1.0843 0.5361 0.0643 0.065 Uiso 1 1 calc R . .
C31 C 1.1379(3) 0.6211(2) 0.20971(19) 0.0714(10) Uani 1 1 d . . .
H31A H 1.1706 0.6138 0.2703 0.086 Uiso 1 1 calc R . .
H31B H 1.2139 0.6782 0.2081 0.086 Uiso 1 1 calc R . .
C32 C 1.0092(4) 0.64267(18) 0.2075(2) 0.0663(9) Uani 1 1 d . . .
H32A H 0.9795 0.6530 0.1482 0.080 Uiso 1 1 calc R . .
H32B H 1.0321 0.7056 0.2636 0.080 Uiso 1 1 calc R . .
C33 C 0.8872(3) 0.55567(15) 0.20990(16) 0.0407(5) Uani 1 1 d . . .
H33A H 0.9134 0.5489 0.2717 0.049 Uiso 1 1 calc R . .
H33B H 0.8032 0.5710 0.2056 0.049 Uiso 1 1 calc R . .
C34 C 0.59640(18) 0.32654(13) 0.05275(12) 0.0234(3) Uani 1 1 d . . .
H34 H 0.5348 0.2686 0.0635 0.028 Uiso 1 1 calc R . .
C35 C 0.5294(2) 0.40238(15) 0.06602(15) 0.0306(4) Uani 1 1 d . . .
H35A H 0.5896 0.4623 0.0584 0.037 Uiso 1 1 calc R . .
H35B H 0.5219 0.4247 0.1320 0.037 Uiso 1 1 calc R . .
C36 C 0.3835(2) 0.35521(19) -0.00799(18) 0.0424(5) Uani 1 1 d . . .
H36A H 0.3212 0.2985 0.0030 0.051 Uiso 1 1 calc R . .
H36B H 0.3432 0.4061 0.0005 0.051 Uiso 1 1 calc R . .
C37 C 0.3902(3) 0.31695(19) -0.11035(18) 0.0451(5) Uani 1 1 d . . .
H37A H 0.4464 0.3744 -0.1230 0.054 Uiso 1 1 calc R . .
H37B H 0.2943 0.2849 -0.1568 0.054 Uiso 1 1 calc R . .
C38 C 0.4558(2) 0.24074(16) -0.12488(16) 0.0397(5) Uani 1 1 d . . .
H38A H 0.4644 0.2200 -0.1906 0.048 Uiso 1 1 calc R . .
H38B H 0.3939 0.1800 -0.1193 0.048 Uiso 1 1 calc R . .
C39 C 0.6011(2) 0.28478(15) -0.05043(13) 0.0311(4) Uani 1 1 d . . .
H39A H 0.6369 0.2316 -0.0584 0.037 Uiso 1 1 calc R . .
H39B H 0.6666 0.3395 -0.0621 0.037 Uiso 1 1 calc R . .
C40 C 0.0171(3) 0.0665(2) -0.08860(19) 0.0533(6) Uani 1 1 d . . .
H40A H 0.0967 0.0758 -0.0369 0.064 Uiso 1 1 calc R . .
H40B H -0.0666 0.0091 -0.0949 0.064 Uiso 1 1 calc R . .
C91 C -0.0808(11) -0.1557(8) 0.3762(8) 0.108(3) Uiso 0.50 1 d PU . .
C92 C -0.1428(18) -0.0974(13) 0.4027(12) 0.119(5) Uiso 0.35 1 d PU . .
C93 C 0.0000 0.0000 0.5000 0.074(6) Uiso 0.20 2 d SPU . .
C92A C 0.0483(19) -0.0842(14) 0.4501(13) 0.052(4) Uiso 0.15 1 d PU . .
C93B C 0.093(2) 0.0689(18) 0.4503(17) 0.041(5) Uiso 0.10 1 d P . .
C93A C -0.054(2) 0.0337(18) 0.4474(17) 0.040(5) Uiso 0.10 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'
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'
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
C1 Pd1 N1 82.62(6) . . ?
C1 Pd1 P1 95.23(5) . . ?
N1 Pd1 P1 172.58(4) . . ?
C1 Pd1 Cl1 165.73(5) . . ?
N1 Pd1 Cl1 91.75(4) . . ?
P1 Pd1 Cl1 91.914(15) . . ?
C1 Pd1 O2 111.90(5) . . ?
N1 Pd1 O2 105.80(5) . . ?
P1 Pd1 O2 68.34(3) . . ?
Cl1 Pd1 O2 82.23(3) . . ?
O2 S1 O1 117.65(8) . . ?
O2 S1 N2 111.38(8) . . ?
O1 S1 N2 107.95(7) . . ?
O2 S1 C27 107.86(7) . . ?
O1 S1 C27 107.79(7) . . ?
N2 S1 C27 103.20(7) . . ?
C16 P1 C10 105.93(8) . . ?
C16 P1 C22 99.62(7) . . ?
C10 P1 C22 102.88(7) . . ?
C16 P1 Pd1 119.26(5) . . ?
C10 P1 Pd1 110.63(6) . . ?
C22 P1 Pd1 116.67(5) . . ?
C16 P1 O2 78.41(6) . . ?
C10 P1 O2 175.63(6) . . ?
C22 P1 O2 75.59(6) . . ?
Pd1 P1 O2 66.99(3) . . ?
S1 O2 Pd1 136.93(7) . . ?
S1 O2 P1 97.30(6) . . ?
Pd1 O2 P1 44.672(19) . . ?
C9 N1 C8 109.50(16) . . ?
C9 N1 C7 110.68(14) . . ?
C8 N1 C7 108.43(15) . . ?
C9 N1 Pd1 109.55(12) . . ?
C8 N1 Pd1 112.17(11) . . ?
C7 N1 Pd1 106.48(10) . . ?
C34 N2 C28 119.53(13) . . ?
C34 N2 S1 115.72(11) . . ?
C28 N2 S1 121.38(11) . . ?
C2 C1 C6 117.21(16) . . ?
C2 C1 Pd1 129.75(13) . . ?
C6 C1 Pd1 112.83(13) . . ?
C1 C2 C3 121.48(18) . . ?
C4 C3 C2 120.4(2) . . ?
C5 C4 C3 119.36(18) . . ?
C4 C5 C6 120.65(18) . . ?
C5 C6 C1 120.89(18) . . ?
C5 C6 C7 121.60(17) . . ?
C1 C6 C7 117.46(16) . . ?
C6 C7 N1 110.11(14) . . ?
C11 C10 C15 118.50(17) . . ?
C11 C10 P1 124.70(14) . . ?
C15 C10 P1 116.79(14) . . ?
C10 C11 C12 120.59(19) . . ?
C13 C12 C11 120.4(2) . . ?
C12 C13 C14 119.64(19) . . ?
C13 C14 C15 120.3(2) . . ?
C10 C15 C14 120.5(2) . . ?
C21 C16 C17 119.24(15) . . ?
C21 C16 P1 120.70(13) . . ?
C17 C16 P1 120.00(12) . . ?
C18 C17 C16 120.08(16) . . ?
C19 C18 C17 120.17(17) . . ?
C18 C19 C20 120.10(17) . . ?
C19 C20 C21 120.34(17) . . ?
C20 C21 C16 120.04(16) . . ?
C23 C22 C27 117.03(14) . . ?
C23 C22 P1 118.34(12) . . ?
C27 C22 P1 124.41(12) . . ?
C24 C23 C22 121.71(16) . . ?
C25 C24 C23 120.38(16) . . ?
C24 C25 C26 119.19(16) . . ?
C25 C26 C27 120.80(16) . . ?
C26 C27 C22 120.79(15) . . ?
C26 C27 S1 115.03(12) . . ?
C22 C27 S1 124.05(12) . . ?
N2 C28 C29 111.33(15) . . ?
N2 C28 C33 113.62(15) . . ?
C29 C28 C33 112.87(17) . . ?
C30 C29 C28 113.2(2) . . ?
C31 C30 C29 112.4(2) . . ?
C32 C31 C30 110.4(2) . . ?
C31 C32 C33 111.7(2) . . ?
C28 C33 C32 110.27(19) . . ?
N2 C34 C35 112.92(14) . . ?
N2 C34 C39 110.96(14) . . ?
C35 C34 C39 111.21(15) . . ?
C34 C35 C36 110.71(17) . . ?
C37 C36 C35 111.04(18) . . ?
C36 C37 C38 110.72(18) . . ?
C37 C38 C39 111.49(18) . . ?
C34 C39 C38 111.68(17) . . ?
Cl3 C40 Cl2 111.27(15) . . ?
C92 C91 C92A 91.7(13) . . ?
C91 C92 C93A 121.5(15) . . ?
C91 C92 C93 97.0(11) . . ?
C93A C92 C93 41.6(9) . . ?
C91 C92 C92A 47.2(9) . . ?
C93A C92 C92A 80.8(12) . . ?
C93 C92 C92A 49.8(7) . . ?
C93A C93 C93A 180.0(17) 2_556 . ?
C93A C93 C92A 63.2(12) 2_556 . ?
C93A C93 C92A 116.8(12) . . ?
C93A C93 C92A 116.8(12) 2_556 2_556 ?
C93A C93 C92A 63.2(12) . 2_556 ?
C92A C93 C92A 180.0(14) . 2_556 ?
C93A C93 C93B 58.3(13) 2_556 2_556 ?
C93A C93 C93B 121.7(13) . 2_556 ?
C92A C93 C93B 92.6(11) . 2_556 ?
C92A C93 C93B 87.4(11) 2_556 2_556 ?
C93A C93 C93B 121.7(13) 2_556 . ?
C93A C93 C93B 58.3(13) . . ?
C92A C93 C93B 87.4(11) . . ?
C92A C93 C93B 92.6(11) 2_556 . ?
C93B C93 C93B 180.000(4) 2_556 . ?
C93A C93 C92 111.0(12) 2_556 . ?
C93A C93 C92 69.0(12) . . ?
C92A C93 C92 71.7(9) . . ?
C92A C93 C92 108.3(9) 2_556 . ?
C93B C93 C92 75.6(10) 2_556 . ?
C93B C93 C92 104.4(10) . . ?
C93A C93 C92 69.0(12) 2_556 2_556 ?
C93A C93 C92 111.0(12) . 2_556 ?
C92A C93 C92 108.3(9) . 2_556 ?
C92A C93 C92 71.7(9) 2_556 2_556 ?
C93B C93 C92 104.4(10) 2_556 2_556 ?
C93B C93 C92 75.6(10) . 2_556 ?
C92 C93 C92 180.000(2) . 2_556 ?
C91 C92A C93A 122.0(16) . 2_556 ?
C91 C92A C93 99.6(12) . . ?
C93A C92A C93 47.8(10) 2_556 . ?
C91 C92A C92 41.1(8) . . ?
C93A C92A C92 91.3(14) 2_556 . ?
C93 C92A C92 58.6(8) . . ?
C93A C93B C93 46.3(11) . . ?
C93 C93A C93B 75.4(15) . . ?
C93 C93A C92A 69.0(13) . 2_556 ?
C93B C93A C92A 104.2(18) . 2_556 ?
C93 C93A C92 69.3(12) . . ?
C93B C93A C92 114.2(18) . . ?
C92A C93A C92 111.9(16) 2_556 . ?
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 C1 2.0086(17) . ?
Pd1 N1 2.1279(14) . ?
Pd1 P1 2.2456(4) . ?
Pd1 Cl1 2.4233(4) . ?
Pd1 O2 2.9399(12) . ?
Cl2 C40 1.768(3) . ?
Cl3 C40 1.752(3) . ?
S1 O2 1.4379(13) . ?
S1 O1 1.4380(13) . ?
S1 N2 1.6276(14) . ?
S1 C27 1.7884(16) . ?
P1 C16 1.8254(16) . ?
P1 C10 1.8281(17) . ?
P1 C22 1.8500(16) . ?
P1 O2 2.9687(13) . ?
N1 C9 1.478(2) . ?
N1 C8 1.483(3) . ?
N1 C7 1.496(2) . ?
N2 C34 1.487(2) . ?
N2 C28 1.493(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.410(2) . ?
C2 C3 1.398(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.490(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.392(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.392(3) . ?
C16 C21 1.394(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.389(2) . ?
C18 C19 1.380(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.387(2) . ?
C22 C23 1.399(2) . ?
C22 C27 1.410(2) . ?
C23 C24 1.389(2) . ?
C24 C25 1.381(3) . ?
C25 C26 1.385(2) . ?
C26 C27 1.391(2) . ?
C28 C29 1.529(3) . ?
C28 C33 1.530(3) . ?
C29 C30 1.529(3) . ?
C30 C31 1.511(4) . ?
C31 C32 1.505(5) . ?
C32 C33 1.544(3) . ?
C34 C35 1.529(3) . ?
C34 C39 1.529(3) . ?
C35 C36 1.530(3) . ?
C36 C37 1.521(4) . ?
C37 C38 1.523(3) . ?
C38 C39 1.532(3) . ?
C91 C92 1.282(18) . ?
C91 C92A 1.43(2) . ?
C92 C93A 1.75(3) . ?
C92 C93 1.752(17) . ?
C92 C92A 1.95(2) . ?
C93 C93A 1.24(2) 2_556 ?
C93 C93A 1.24(2) . ?
C93 C92A 1.568(19) . ?
C93 C92A 1.568(19) 2_556 ?
C93 C93B 1.67(2) 2_556 ?
C93 C93B 1.67(2) . ?
C93 C92 1.752(17) 2_556 ?
C92A C93A 1.50(3) 2_556 ?
C93B C93A 1.47(3) . ?
C93A C92A 1.50(3) 2_556 ?
