# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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#  experimental, refinement, atomic coordinates, 
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data_7095
_database_code_depnum_ccdc_archive 'CCDC 894535'

_audit_creation_date             2012-07-20
_audit_block_code                HUG-HA-392-01

_chemical_name_systematic        
;
Bis(2-(ethoxycarbonyl)-3-(diphenylsulfanylidene)-3H-indole)-palladium-
dicarbonyl tri-dichloromethane solute
;

_chemical_melting_point          ?
_chemical_compound_source        'dichloromethane, diethylether'
_chemical_formula_moiety         'C46 H38 Cl2 N2 O4 Pd S2, 3(C H2 Cl2)'
_chemical_formula_sum            'C49 H44 Cl8 N2 O4 Pd S2'
_chemical_formula_weight         1178.98

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'c 2/c'
_symmetry_space_group_name_Hall  '-c 2yc'
_symmetry_Int_Tables_number      15

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'

_cell_length_a                   28.301(2)
_cell_length_b                   20.495(2)
_cell_length_c                   18.0924(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.211(7)
_cell_angle_gamma                90.00
_cell_volume                     10126.3(15)
_cell_formula_units_Z            8

_cell_measurement_temperature    100
_cell_measurement_reflns_used    137711
_cell_measurement_theta_min      2.8017
_cell_measurement_theta_max      27.9999

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0300
0.00 -1.00 0.00 0.0300
-2.00 0.00 1.00 0.0700
2.00 0.00 -1.00 0.0700
2.00 0.00 1.00 0.1300
-1.00 0.00 -1.00 0.1000
0.00 0.00 -1.00 0.0900

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4784
_exptl_absorpt_coefficient_mu    0.917

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.88566
_exptl_absorpt_correction_T_max  0.95945
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_detector_area_resol_mean 18.02
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            100126
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         27.10
_reflns_number_total             11175
_reflns_number_gt                7729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.5513 and 1.0000 (SADABS). A minimum theta value of 2.81
degrees was chosen in order to avoid possible loss of intensity resulting
from the shadow of the beamstop. Due to the large unit cell parameters,
13 reflections diffract at angles less than this minimum theta value and
were not included in the data set.

The crystal contains three solute dichloromethane molecules per
Pd complex. One of the dichloromethane molecules is badly disordered
about a two-fold axis of symmetry in the crystal. Allocation of atoms
was based on chemical intuition. One of the phenyl groups on one of
diphenylsulphonium ylide groups in close vicinity to the disordered
dichloromethane is slightly disordered. Disordered atoms were refined
with isotropic atomic displacement paramters. H atom positions were
calculated and refined using a riding model. Intensities at high
2-theta angles are disproportionately weak, presumably owing to loss
of solute from the crystal during transfer from solution to the
diffractometer at 100 K. The suggested second term for weighting scheme
proposed by SHELXL was not adopted, since it would have given undue
weight to these weak reflections. Several crystals were investigated.
The results described here stem from the crystal of best quality.

Highest peak 1.78 at 0.1602 0.2370 0.6347 [ 0.92 A from PD1 ]
Deepest hole -1.51 at 0.0789 0.3393 0.3834 [ 0.62 A from CL7 ]
;
_iucr_refine_instructions_details 
;
TITL 7095sadabs in C2/c #15
CELL 0.71073 28.3011 20.4946 18.0924 90 105.211 90
ZERR 8 0.0022 0.0022 0.0013 0 0.007 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cl N O Pd S
UNIT 392 352 64 16 32 8 16
LIST 4
L.S. 10
PLAN 20
TEMP -173
BOND $H
FMAP 2
ACTA 55
WGHT 0.094900 4.500000
FVAR 0.02207 0.49707
C1 1 0.106795 0.888217 0.206919 11.00000 0.04364 0.01989 =
0.03209 -0.00291 0.00712 -0.00064
C2 1 0.107853 0.956382 0.196788 11.00000 0.04352 0.01577 =
0.03395 -0.01015 0.00863 -0.00589
C3 1 0.129526 0.967898 0.136659 11.00000 0.03991 0.01683 =
0.03110 -0.00666 0.00690 -0.00154
C4 1 0.140219 0.905643 0.111949 11.00000 0.03446 0.01797 =
0.02957 -0.00098 0.00071 -0.00188
C5 1 0.160587 0.896871 0.050713 11.00000 0.04788 0.02006 =
0.03061 -0.00591 0.00555 0.00378
AFIX 43
H5 2 0.166863 0.854556 0.034060 11.00000 -1.20000
AFIX 0
C6 1 0.171312 0.952443 0.015102 11.00000 0.05187 0.03318 =
0.02918 -0.00169 0.01382 0.00310
AFIX 43
H6 2 0.185097 0.947822 -0.027164 11.00000 -1.20000
AFIX 0
C7 1 0.162699 1.015118 0.038754 11.00000 0.05148 0.02568 =
0.03329 0.00357 0.00826 -0.00372
AFIX 43
H7 2 0.171556 1.052048 0.013609 11.00000 -1.20000
AFIX 0
C8 1 0.141166 1.023837 0.099087 11.00000 0.04654 0.01775 =
0.03904 -0.00563 0.00706 -0.00257
AFIX 43
H8 2 0.134462 1.066362 0.114618 11.00000 -1.20000
AFIX 0
C9 1 0.090378 0.848047 0.264686 11.00000 0.04863 0.03188 =
0.03183 -0.01235 0.00939 -0.00807
C10 1 0.041025 0.841526 0.350317 11.00000 0.07224 0.03557 =
0.05772 0.00556 0.02877 0.00200
AFIX 23
H10A 2 0.008865 0.858612 0.353338 11.00000 -1.20000
H10B 2 0.036777 0.795082 0.334963 11.00000 -1.20000
AFIX 0
C11 1 0.076543 0.846740 0.426366 11.00000 0.07699 0.05881 =
0.04929 0.00174 0.01881 -0.01651
AFIX 137
H11B 2 0.062901 0.825983 0.465006 11.00000 -1.50000
H11C 2 0.083154 0.892851 0.439378 11.00000 -1.50000
H11A 2 0.107100 0.824839 0.425083 11.00000 -1.50000
AFIX 0
C12 1 0.039190 1.054399 0.167106 11.00000 0.04173 0.02466 =
0.03933 -0.00501 0.01339 0.00138
C13 1 -0.000390 1.017939 0.127301 11.00000 0.04221 0.03050 =
0.06437 -0.00171 0.01216 -0.00187
AFIX 43
H13 2 -0.004951 0.974644 0.142880 11.00000 -1.20000
AFIX 0
C14 1 -0.033241 1.045074 0.064657 11.00000 0.04333 0.05276 =
0.07201 -0.01158 0.00076 -0.00268
AFIX 43
H14 2 -0.060634 1.020484 0.036937 11.00000 -1.20000
AFIX 0
C15 1 -0.026192 1.108625 0.042077 11.00000 0.04560 0.04924 =
0.05569 -0.00119 0.01081 0.00361
AFIX 43
H15 2 -0.048187 1.126861 -0.001996 11.00000 -1.20000
AFIX 0
C16 1 0.011676 1.143957 0.082665 11.00000 0.05863 0.03061 =
0.06089 0.00993 0.02263 0.00379
AFIX 43
H16 2 0.015421 1.187678 0.067699 11.00000 -1.20000
AFIX 0
C17 1 0.046034 1.118054 0.146837 11.00000 0.04566 0.02673 =
0.04847 -0.00121 0.00907 -0.00243
AFIX 43
H17 2 0.072864 1.143329 0.175092 11.00000 -1.20000
AFIX 0
C18 1 0.124856 1.071623 0.288318 11.00000 0.05588 0.01370 =
0.03071 -0.00641 0.01109 -0.00485
C19 1 0.107729 1.121758 0.327660 11.00000 0.06440 0.02146 =
0.03121 -0.00534 0.00854 -0.00013
AFIX 43
H19 2 0.074346 1.124002 0.328504 11.00000 -1.20000
AFIX 0
C20 1 0.141297 1.167515 0.364952 11.00000 0.08500 0.01753 =
0.02626 -0.00590 0.00190 0.00121
AFIX 43
H20 2 0.130699 1.202382 0.391281 11.00000 -1.20000
AFIX 0
C21 1 0.190618 1.163694 0.364844 11.00000 0.07253 0.02127 =
0.03153 -0.00316 -0.00348 -0.01205
AFIX 43
H21 2 0.213029 1.196024 0.390519 11.00000 -1.20000
AFIX 0
C22 1 0.206906 1.112756 0.327299 11.00000 0.05695 0.03640 =
0.03756 -0.00254 0.00573 -0.00786
AFIX 43
H22 2 0.240524 1.109525 0.328112 11.00000 -1.20000
AFIX 0
C23 1 0.173239 1.066063 0.288118 11.00000 0.06927 0.02353 =
0.02935 -0.01011 0.01393 -0.00596
AFIX 43
H23 2 0.183749 1.031099 0.261825 11.00000 -1.20000
AFIX 0
C24 1 0.148372 0.631826 0.072183 11.00000 0.04201 0.01461 =
0.02868 0.00142 0.00502 0.00328
C25 1 0.144442 0.563715 0.082321 11.00000 0.03921 0.01657 =
0.02507 -0.00375 0.00670 0.00076
C26 1 0.118657 0.554426 0.140206 11.00000 0.04405 0.02268 =
0.03075 0.00295 0.00702 0.00368
C27 1 0.108759 0.618516 0.161595 11.00000 0.04136 0.01830 =
0.03393 -0.00132 0.00707 -0.00052
C28 1 0.083985 0.629782 0.216857 11.00000 0.05319 0.03163 =
0.03972 -0.00356 0.01491 0.00402
AFIX 43
H28 2 0.077581 0.672822 0.231160 11.00000 -1.20000
AFIX 0
C29 1 0.068826 0.575381 0.250649 11.00000 0.05905 0.04273 =
0.04263 -0.00465 0.02289 -0.00249
AFIX 43
H29 2 0.051579 0.581606 0.288622 11.00000 -1.20000
AFIX 0
C30 1 0.078316 0.511580 0.230175 11.00000 0.06144 0.03254 =
0.04933 0.00690 0.02329 -0.00231
AFIX 43
H30 2 0.068155 0.475501 0.255187 11.00000 -1.20000
AFIX 0
C31 1 0.102145 0.500974 0.174331 11.00000 0.05088 0.02255 =
0.04077 0.00268 0.01408 0.00261
AFIX 43
H31 2 0.107359 0.457804 0.159042 11.00000 -1.20000
AFIX 0
C32 1 0.168020 0.667387 0.016564 11.00000 0.05247 0.01947 =
0.02411 -0.00477 0.00339 0.00123
C33 1 0.209694 0.652038 -0.081122 11.00000 0.08137 0.03113 =
0.07486 0.01851 0.05094 0.00763
AFIX 23
H33B 2 0.243700 0.668727 -0.068558 11.00000 -1.20000
H33A 2 0.187356 0.687734 -0.105197 11.00000 -1.20000
AFIX 0
C34 1 0.204344 0.595140 -0.135179 11.00000 0.15277 0.07374 =
0.06847 -0.00512 0.04667 -0.00935
AFIX 137
H34B 2 0.224288 0.558620 -0.109207 11.00000 -1.50000
H34C 2 0.215350 0.607899 -0.180150 11.00000 -1.50000
H34A 2 0.169907 0.581822 -0.151407 11.00000 -1.50000
AFIX 0
C35 1 0.210375 0.457847 0.083728 11.00000 0.04200 0.01647 =
0.03625 -0.00159 0.00667 0.00123
C36 1 0.219641 0.453336 0.160960 11.00000 0.05037 0.02381 =
0.04573 -0.00308 0.01454 0.00655
AFIX 43
H36 2 0.201233 0.478037 0.188077 11.00000 -1.20000
AFIX 0
C37 1 0.257477 0.410851 0.200310 11.00000 0.06096 0.03132 =
0.04129 0.00213 0.00095 -0.00244
AFIX 43
H37 2 0.265304 0.407302 0.254526 11.00000 -1.20000
AFIX 0
C38 1 0.282617 0.374969 0.159152 11.00000 0.03214 0.02451 =
0.07572 0.00728 0.00465 0.00373
AFIX 43
H38 2 0.306275 0.344109 0.184983 11.00000 -1.20000
AFIX 0
C39 1 0.274311 0.382695 0.081073 11.00000 0.06034 0.02576 =
0.06492 -0.00109 0.02283 0.01121
AFIX 43
H39 2 0.293561 0.359465 0.054039 11.00000 -1.20000
AFIX 0
C40 1 0.237546 0.424743 0.042130 11.00000 0.05685 0.02783 =
0.04824 0.00280 0.01191 0.00395
AFIX 43
H40 2 0.231222 0.430618 -0.011669 11.00000 -1.20000
AFIX 0
C41 1 0.110561 0.451953 -0.001021 11.00000 0.05278 0.02057 =
0.02710 -0.00488 0.00451 -0.00628
C42 1 0.065801 0.479815 -0.033381 11.00000 0.04139 0.02909 =
0.05508 -0.01419 0.00427 0.00076
AFIX 43
H42 2 0.062912 0.525954 -0.037100 11.00000 -1.20000
AFIX 0
C43 1 0.025329 0.441548 -0.060307 11.00000 0.04745 0.05195 =
0.04461 -0.01152 0.00160 -0.00597
AFIX 43
H43 2 -0.003354 0.461743 -0.091036 11.00000 -1.20000
AFIX 0
PART 2
C44B 1 0.034928 0.370962 -0.061979 -21.00000 0.04311
AFIX 43
H44 2 0.008212 0.342563 -0.082744 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C44A 1 0.023473 0.381100 -0.047095 21.00000 0.04836
AFIX 43
H44A 2 -0.006373 0.357409 -0.062067 21.00000 -1.20000
AFIX 0
PART 0
PART 1
C45A 1 0.066087 0.351838 -0.010589 21.00000 0.04906
AFIX 43
H45 2 0.066825 0.305896 -0.003399 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C45B 1 0.081059 0.344233 -0.034689 -21.00000 0.03692
AFIX 43
H45A 2 0.085386 0.298356 -0.036614 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C46A 1 0.109703 0.388533 0.017158 21.00000 0.04744
AFIX 43
H46 2 0.138166 0.368286 0.048464 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C46B 1 0.121410 0.384463 -0.004240 -21.00000 0.02542
AFIX 43
H46A 2 0.153775 0.367846 0.013062 -21.00000 -1.20000
AFIX 0

PART 0
C47 1 0.320346 0.750527 0.328586 11.00000 0.08457 0.08605 =
0.07720 -0.01583 -0.01216 0.01403
AFIX 23
H47B 2 0.295751 0.781581 0.337949 11.00000 -1.20000
H47A 2 0.303117 0.718634 0.289693 11.00000 -1.20000
AFIX 0

C48 1 0.187067 0.671102 0.339743 11.00000 0.10078 0.07334 =
0.05266 0.01541 -0.01404 -0.00761
AFIX 23
H48B 2 0.185970 0.700309 0.295740 11.00000 -1.20000
H48A 2 0.153020 0.658072 0.337394 11.00000 -1.20000
AFIX 0
PART 1
C49 1 0.035415 0.631546 -0.123937 10.50000 0.07304
AFIX 23
H49A 2 0.047401 0.616345 -0.070331 10.50000 -1.20000
H49B 2 0.023722 0.591322 -0.153363 10.50000 -1.20000
AFIX 0
PART 2
C50 1 0.039038 0.681116 -0.108402 10.50000 0.06242
AFIX 23
H50A 2 0.052938 0.683927 -0.052261 10.50000 -1.20000
H50B 2 0.039010 0.726078 -0.128419 10.50000 -1.20000
AFIX 0
PART 0
CL1 3 0.044468 0.763530 0.087231 11.00000 0.04317 0.02144 =
0.06650 -0.00675 -0.00231 -0.00011
CL2 3 0.212409 0.760229 0.183445 11.00000 0.04255 0.02731 =
0.04037 0.00226 0.00552 0.00488

CL3 3 0.364245 0.793733 0.292913 11.00000 0.24558 0.09538 =
0.08602 -0.01366 0.04905 0.00979
CL4 3 0.346536 0.711686 0.409087 11.00000 0.10568 0.07250 =
0.09428 -0.01215 -0.00130 0.00044
CL5 3 0.209922 0.712515 0.420897 11.00000 0.15006 0.04336 =
0.05689 0.00646 -0.00066 -0.00647
CL6 3 0.221533 0.599545 0.330497 11.00000 0.13821 0.07894 =
0.04454 -0.00150 0.01443 0.01671
CL7 3 0.078402 0.639934 -0.141601 10.70000 0.12813
CL8 3 -0.014215 0.661854 -0.121057 10.50000 0.17569
PART 3
CL9 3 0.026297 0.741586 -0.188621 10.60000 0.27085
PART 4
CL10 3 0.000000 0.663894 -0.250000 10.20000 0.20551
PART 0
N1 4 0.126606 0.857926 0.156798 11.00000 0.03737 0.01879 =
0.02455 -0.00302 0.00160 0.00240
N2 4 0.127492 0.664198 0.120118 11.00000 0.04576 0.01736 =
0.02438 -0.00399 0.00299 -0.00188
O1 5 0.105349 0.794522 0.283404 11.00000 0.07432 0.02077 =
0.04313 0.00114 0.01627 -0.00409
O2 5 0.058103 0.878790 0.291898 11.00000 0.07083 0.02425 =
0.06396 0.00517 0.03660 0.00026
O3 5 0.158030 0.722201 -0.003471 11.00000 0.10910 0.02101 =
0.04227 0.01065 0.03178 0.01675
O4 5 0.197534 0.629608 -0.011077 11.00000 0.06020 0.02866 =
0.05438 0.01291 0.02804 0.00502
PD1 6 0.128064 0.761365 0.137227 11.00000 0.04303 0.01209 =
0.02542 -0.00327 0.00363 0.00190
S1 7 0.080273 1.011508 0.244532 11.00000 0.04930 0.01637 =
0.03592 -0.00758 0.01499 -0.00310
S2 7 0.162122 0.506962 0.025385 11.00000 0.04491 0.01468 =
0.02828 -0.00067 0.00653 0.00038
HKLF 4

REM 7095sadabs in C2/c #15
REM R1 = 0.0799 for 7729 Fo > 4sig(Fo) and 0.1162 for all 11175 data
REM 590 parameters refined using 0 restraints

END

WGHT 0.1156 101.7689
REM Highest difference peak 1.776, deepest hole -1.515, 1-sigma level 0.146
Q1 1 0.1602 0.7630 0.1347 11.00000 0.05 1.78
Q2 1 0.3966 0.8058 0.2862 11.00000 0.05 1.60
Q3 1 0.0955 0.7622 0.1485 11.00000 0.05 1.55
Q4 1 -0.0079 0.6313 -0.1212 11.00000 0.05 1.30
Q5 1 0.0055 0.6156 -0.1389 11.00000 0.05 1.28
Q6 1 0.3101 0.7328 0.4117 11.00000 0.05 1.20
Q7 1 0.0189 0.6929 -0.1791 11.00000 0.05 1.20
Q8 1 0.1737 0.6977 0.4197 11.00000 0.05 1.17
Q9 1 -0.0225 0.6906 -0.1469 11.00000 0.05 1.17
Q10 1 0.3837 0.7734 0.3384 11.00000 0.05 0.84
Q11 1 0.1370 0.4801 0.1173 11.00000 0.05 0.80
Q12 1 0.0521 0.6170 -0.1230 11.00000 0.05 0.76
Q13 1 0.1812 0.6363 -0.1418 11.00000 0.05 0.76
Q14 1 0.1994 0.5673 0.3426 11.00000 0.05 0.75
Q15 1 0.0245 0.7599 0.1209 11.00000 0.05 0.72
Q16 1 0.0229 0.7019 -0.1197 11.00000 0.05 0.69
Q17 1 0.0465 0.7057 -0.0936 11.00000 0.05 0.67
Q18 1 0.0674 0.7873 0.3342 11.00000 0.05 0.63
Q19 1 0.0369 0.6656 -0.0707 11.00000 0.05 0.62
Q20 1 0.2406 0.7600 0.1784 11.00000 0.05 0.61
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11175
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_restrained_S_all      1.530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.1068(2) 0.8882(2) 0.2069(3) 0.0324(12) Uani 1 1 d . . .
C2 C 0.1079(2) 0.9564(2) 0.1968(3) 0.0314(12) Uani 1 1 d . . .
C3 C 0.12953(19) 0.9679(2) 0.1367(3) 0.0297(12) Uani 1 1 d . . .
C4 C 0.1402(2) 0.9056(2) 0.1119(3) 0.0288(11) Uani 1 1 d . . .
C5 C 0.1606(2) 0.8969(3) 0.0507(3) 0.0337(13) Uani 1 1 d . . .
H5 H 0.1669 0.8546 0.0341 0.040 Uiso 1 1 calc R . .
C6 C 0.1713(2) 0.9524(3) 0.0151(3) 0.0375(13) Uani 1 1 d . . .
H6 H 0.1851 0.9478 -0.0272 0.045 Uiso 1 1 calc R . .
C7 C 0.1627(2) 1.0151(3) 0.0388(3) 0.0374(13) Uani 1 1 d . . .
H7 H 0.1716 1.0520 0.0136 0.045 Uiso 1 1 calc R . .
C8 C 0.1412(2) 1.0238(3) 0.0991(3) 0.0352(13) Uani 1 1 d . . .
H8 H 0.1345 1.0664 0.1146 0.042 Uiso 1 1 calc R . .
C9 C 0.0904(2) 0.8480(3) 0.2647(3) 0.0377(14) Uani 1 1 d . . .
C10 C 0.0410(3) 0.8415(3) 0.3503(4) 0.0530(18) Uani 1 1 d . . .
H10A H 0.0089 0.8586 0.3533 0.064 Uiso 1 1 calc R . .
H10B H 0.0368 0.7951 0.3350 0.064 Uiso 1 1 calc R . .
C11 C 0.0765(3) 0.8467(4) 0.4264(4) 0.061(2) Uani 1 1 d . . .
H11B H 0.0629 0.8260 0.4650 0.092 Uiso 1 1 calc R . .
H11C H 0.0832 0.8929 0.4394 0.092 Uiso 1 1 calc R . .
H11A H 0.1071 0.8248 0.4251 0.092 Uiso 1 1 calc R . .
C12 C 0.0392(2) 1.0544(3) 0.1671(3) 0.0347(13) Uani 1 1 d . . .
C13 C -0.0004(2) 1.0179(3) 0.1273(4) 0.0460(16) Uani 1 1 d . . .
H13 H -0.0050 0.9746 0.1429 0.055 Uiso 1 1 calc R . .
C14 C -0.0332(3) 1.0451(4) 0.0647(4) 0.0587(19) Uani 1 1 d . . .
H14 H -0.0606 1.0205 0.0369 0.070 Uiso 1 1 calc R . .
C15 C -0.0262(2) 1.1086(3) 0.0421(4) 0.0506(17) Uani 1 1 d . . .
H15 H -0.0482 1.1269 -0.0020 0.061 Uiso 1 1 calc R . .
C16 C 0.0117(2) 1.1440(3) 0.0827(4) 0.0487(17) Uani 1 1 d . . .
H16 H 0.0154 1.1877 0.0677 0.058 Uiso 1 1 calc R . .
C17 C 0.0460(2) 1.1181(3) 0.1468(4) 0.0409(14) Uani 1 1 d . . .
H17 H 0.0729 1.1433 0.1751 0.049 Uiso 1 1 calc R . .
C18 C 0.1249(2) 1.0716(2) 0.2883(3) 0.0335(13) Uani 1 1 d . . .
C19 C 0.1077(3) 1.1218(3) 0.3277(3) 0.0398(14) Uani 1 1 d . . .
H19 H 0.0743 1.1240 0.3285 0.048 Uiso 1 1 calc R . .
C20 C 0.1413(3) 1.1675(3) 0.3650(3) 0.0453(17) Uani 1 1 d . . .
H20 H 0.1307 1.2024 0.3913 0.054 Uiso 1 1 calc R . .
C21 C 0.1906(3) 1.1637(3) 0.3648(3) 0.0450(16) Uani 1 1 d . . .
H21 H 0.2130 1.1960 0.3905 0.054 Uiso 1 1 calc R . .
C22 C 0.2069(3) 1.1128(3) 0.3273(4) 0.0449(15) Uani 1 1 d . . .
H22 H 0.2405 1.1095 0.3281 0.054 Uiso 1 1 calc R . .
C23 C 0.1732(2) 1.0661(3) 0.2881(3) 0.0405(15) Uani 1 1 d . . .
H23 H 0.1837 1.0311 0.2618 0.049 Uiso 1 1 calc R . .
C24 C 0.1484(2) 0.6318(2) 0.0722(3) 0.0292(12) Uani 1 1 d . . .
C25 C 0.1444(2) 0.5637(2) 0.0823(3) 0.0273(11) Uani 1 1 d . . .
C26 C 0.1187(2) 0.5544(3) 0.1402(3) 0.0330(13) Uani 1 1 d . . .
C27 C 0.1088(2) 0.6185(2) 0.1616(3) 0.0317(12) Uani 1 1 d . . .
C28 C 0.0840(2) 0.6298(3) 0.2169(3) 0.0410(14) Uani 1 1 d . . .
H28 H 0.0776 0.6728 0.2312 0.049 Uiso 1 1 calc R . .
C29 C 0.0688(2) 0.5754(3) 0.2506(4) 0.0463(16) Uani 1 1 d . . .
H29 H 0.0516 0.5816 0.2886 0.056 Uiso 1 1 calc R . .
C30 C 0.0783(2) 0.5116(3) 0.2302(4) 0.0461(16) Uani 1 1 d . . .
H30 H 0.0682 0.4755 0.2552 0.055 Uiso 1 1 calc R . .
C31 C 0.1021(2) 0.5010(3) 0.1743(3) 0.0377(14) Uani 1 1 d . . .
H31 H 0.1074 0.4578 0.1590 0.045 Uiso 1 1 calc R . .
C32 C 0.1680(2) 0.6674(2) 0.0166(3) 0.0333(13) Uani 1 1 d . . .
C33 C 0.2097(3) 0.6520(3) -0.0811(4) 0.057(2) Uani 1 1 d . . .
H33B H 0.2437 0.6687 -0.0686 0.068 Uiso 1 1 calc R . .
H33A H 0.1874 0.6877 -0.1052 0.068 Uiso 1 1 calc R . .
C34 C 0.2043(4) 0.5951(5) -0.1352(5) 0.095(3) Uani 1 1 d . . .
H34B H 0.2243 0.5586 -0.1092 0.143 Uiso 1 1 calc R . .
H34C H 0.2154 0.6079 -0.1801 0.143 Uiso 1 1 calc R . .
H34A H 0.1699 0.5818 -0.1514 0.143 Uiso 1 1 calc R . .
C35 C 0.2104(2) 0.4578(2) 0.0837(3) 0.0322(12) Uani 1 1 d . . .
C36 C 0.2196(2) 0.4533(3) 0.1610(4) 0.0396(14) Uani 1 1 d . . .
H36 H 0.2012 0.4780 0.1881 0.048 Uiso 1 1 calc R . .
C37 C 0.2575(2) 0.4109(3) 0.2003(4) 0.0469(16) Uani 1 1 d . . .
H37 H 0.2653 0.4073 0.2545 0.056 Uiso 1 1 calc R . .
C38 C 0.2826(2) 0.3750(3) 0.1592(4) 0.0459(16) Uani 1 1 d . . .
H38 H 0.3063 0.3441 0.1850 0.055 Uiso 1 1 calc R . .
C39 C 0.2743(3) 0.3827(3) 0.0811(4) 0.0491(17) Uani 1 1 d . . .
H39 H 0.2936 0.3595 0.0540 0.059 Uiso 1 1 calc R . .
C40 C 0.2375(2) 0.4247(3) 0.0421(4) 0.0447(15) Uani 1 1 d . . .
H40 H 0.2312 0.4306 -0.0117 0.054 Uiso 1 1 calc R . .
C41 C 0.1106(2) 0.4520(3) -0.0010(3) 0.0346(13) Uani 1 1 d . . .
C42 C 0.0658(2) 0.4798(3) -0.0334(4) 0.0434(15) Uani 1 1 d . B .
H42 H 0.0629 0.5260 -0.0371 0.052 Uiso 1 1 calc R . .
C43 C 0.0253(2) 0.4415(3) -0.0603(4) 0.0500(16) Uani 1 1 d . . .
H43 H -0.0034 0.4617 -0.0910 0.060 Uiso 1 1 calc R A 1
C44B C 0.0349(6) 0.3710(8) -0.0620(10) 0.043(4) Uiso 0.50(2) 1 d P B 2
H44 H 0.0082 0.3426 -0.0827 0.052 Uiso 0.50(2) 1 calc PR B 2
C44A C 0.0235(7) 0.3811(8) -0.0471(10) 0.048(4) Uiso 0.50(2) 1 d P B 1
H44A H -0.0064 0.3574 -0.0621 0.058 Uiso 0.50(2) 1 calc PR B 1
C45A C 0.0661(6) 0.3518(7) -0.0106(10) 0.049(4) Uiso 0.50(2) 1 d P B 1
H45 H 0.0668 0.3059 -0.0034 0.059 Uiso 0.50(2) 1 calc PR B 1
C45B C 0.0811(5) 0.3442(6) -0.0347(8) 0.037(4) Uiso 0.50(2) 1 d P B 2
H45A H 0.0854 0.2984 -0.0366 0.044 Uiso 0.50(2) 1 calc PR B 2
C46A C 0.1097(6) 0.3885(7) 0.0172(11) 0.047(4) Uiso 0.50(2) 1 d P B 1
H46 H 0.1382 0.3683 0.0485 0.057 Uiso 0.50(2) 1 calc PR B 1
C46B C 0.1214(5) 0.3845(5) -0.0042(8) 0.025(3) Uiso 0.50(2) 1 d P B 2
H46A H 0.1538 0.3678 0.0131 0.031 Uiso 0.50(2) 1 calc PR B 2
C47 C 0.3203(4) 0.7505(5) 0.3286(6) 0.089(3) Uani 1 1 d . . .
H47B H 0.2958 0.7816 0.3379 0.107 Uiso 1 1 calc R . .
H47A H 0.3031 0.7186 0.2897 0.107 Uiso 1 1 calc R . .
C48 C 0.1871(4) 0.6711(4) 0.3397(5) 0.082(3) Uani 1 1 d . . .
H48B H 0.1860 0.7003 0.2957 0.098 Uiso 1 1 calc R . .
H48A H 0.1530 0.6581 0.3374 0.098 Uiso 1 1 calc R . .
C49 C 0.0354(6) 0.6315(9) -0.1239(11) 0.073(5) Uiso 0.50 1 d P C 1
H49A H 0.0474 0.6163 -0.0703 0.088 Uiso 0.50 1 calc PR C 1
H49B H 0.0237 0.5913 -0.1534 0.088 Uiso 0.50 1 calc PR C 1
C50 C 0.0390(5) 0.6811(8) -0.1084(9) 0.062(4) Uiso 0.50 1 d P C 2
H50A H 0.0529 0.6839 -0.0523 0.075 Uiso 0.50 1 calc PR C 2
H50B H 0.0390 0.7261 -0.1284 0.075 Uiso 0.50 1 calc PR C 2
Cl1 Cl 0.04447(6) 0.76353(6) 0.08723(10) 0.0468(4) Uani 1 1 d . . .
Cl2 Cl 0.21241(5) 0.76023(6) 0.18345(9) 0.0377(3) Uani 1 1 d . . .
Cl3 Cl 0.36425(17) 0.79373(16) 0.29291(18) 0.1413(14) Uani 1 1 d . . .
Cl4 Cl 0.34654(10) 0.71169(13) 0.40909(16) 0.0960(8) Uani 1 1 d . . .
Cl5 Cl 0.20992(11) 0.71251(10) 0.42090(12) 0.0887(8) Uani 1 1 d . . .
Cl6 Cl 0.22153(11) 0.59955(12) 0.33050(12) 0.0890(7) Uani 1 1 d . . .
Cl7 Cl 0.07840(18) 0.6399(3) -0.1416(3) 0.1281(16) Uiso 0.70 1 d P . .
Cl8 Cl -0.0142(3) 0.6619(5) -0.1211(6) 0.176(3) Uiso 0.50 1 d P . .
Cl9 Cl 0.0263(5) 0.7416(6) -0.1886(8) 0.271(6) Uiso 0.60 1 d P . 3
Cl10 Cl 0.0000 0.6639(10) -0.2500 0.206(7) Uiso 0.40 2 d SP . 4
N1 N 0.12661(16) 0.8579(2) 0.1568(2) 0.0281(10) Uani 1 1 d . . .
N2 N 0.12749(16) 0.6642(2) 0.1201(2) 0.0303(10) Uani 1 1 d . . .
O1 O 0.10535(17) 0.79452(18) 0.2834(2) 0.0459(11) Uani 1 1 d . . .
O2 O 0.05810(18) 0.87879(19) 0.2919(3) 0.0495(11) Uani 1 1 d . . .
O3 O 0.1580(2) 0.72220(19) -0.0035(3) 0.0552(13) Uani 1 1 d . . .
O4 O 0.19753(16) 0.62961(19) -0.0111(3) 0.0453(11) Uani 1 1 d . . .
Pd1 Pd 0.128064(15) 0.761365(18) 0.13723(2) 0.02786(16) Uani 1 1 d . . .
S1 S 0.08027(5) 1.01151(6) 0.24453(8) 0.0331(3) Uani 1 1 d . . .
S2 S 0.16212(5) 0.50696(6) 0.02539(8) 0.0299(3) Uani 1 1 d . B .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.044(3) 0.020(3) 0.032(3) -0.003(2) 0.007(3) -0.001(2)
C2 0.044(3) 0.016(2) 0.034(3) -0.010(2) 0.009(3) -0.006(2)
C3 0.040(3) 0.017(2) 0.031(3) -0.007(2) 0.007(2) -0.002(2)
C4 0.034(3) 0.018(2) 0.030(3) -0.001(2) 0.001(2) -0.002(2)
C5 0.048(4) 0.020(3) 0.031(3) -0.006(2) 0.006(3) 0.004(2)
C6 0.052(4) 0.033(3) 0.029(3) -0.002(2) 0.014(3) 0.003(3)
C7 0.051(4) 0.026(3) 0.033(3) 0.004(2) 0.008(3) -0.004(2)
C8 0.047(3) 0.018(3) 0.039(3) -0.006(2) 0.007(3) -0.003(2)
C9 0.049(4) 0.032(3) 0.032(3) -0.012(2) 0.009(3) -0.008(3)
C10 0.072(5) 0.036(3) 0.058(5) 0.006(3) 0.029(4) 0.002(3)
C11 0.077(5) 0.059(5) 0.049(4) 0.002(3) 0.019(4) -0.017(4)
C12 0.042(3) 0.025(3) 0.039(3) -0.005(2) 0.013(3) 0.001(2)
C13 0.042(4) 0.031(3) 0.064(4) -0.002(3) 0.012(3) -0.002(3)
C14 0.043(4) 0.053(4) 0.072(5) -0.012(4) 0.001(4) -0.003(3)
C15 0.046(4) 0.049(4) 0.056(4) -0.001(3) 0.011(3) 0.004(3)
C16 0.059(4) 0.031(3) 0.061(4) 0.010(3) 0.023(4) 0.004(3)
C17 0.046(4) 0.027(3) 0.048(4) -0.001(3) 0.009(3) -0.002(3)
C18 0.056(4) 0.014(2) 0.031(3) -0.006(2) 0.011(3) -0.005(2)
C19 0.064(4) 0.021(3) 0.031(3) -0.005(2) 0.009(3) 0.000(3)
C20 0.085(5) 0.018(3) 0.026(3) -0.006(2) 0.002(3) 0.001(3)
C21 0.073(5) 0.021(3) 0.032(3) -0.003(2) -0.003(3) -0.012(3)
C22 0.057(4) 0.036(3) 0.038(4) -0.003(3) 0.006(3) -0.008(3)
C23 0.069(5) 0.024(3) 0.029(3) -0.010(2) 0.014(3) -0.006(3)
C24 0.042(3) 0.015(2) 0.029(3) 0.001(2) 0.005(2) 0.003(2)
C25 0.039(3) 0.017(2) 0.025(3) -0.004(2) 0.007(2) 0.001(2)
C26 0.044(3) 0.023(3) 0.031(3) 0.003(2) 0.007(3) 0.004(2)
C27 0.041(3) 0.018(2) 0.034(3) -0.001(2) 0.007(3) -0.001(2)
C28 0.053(4) 0.032(3) 0.040(4) -0.004(3) 0.015(3) 0.004(3)
C29 0.059(4) 0.043(4) 0.043(4) -0.005(3) 0.023(3) -0.002(3)
C30 0.061(4) 0.033(3) 0.049(4) 0.007(3) 0.023(3) -0.002(3)
C31 0.051(4) 0.023(3) 0.041(3) 0.003(2) 0.014(3) 0.003(2)
C32 0.052(4) 0.019(3) 0.024(3) -0.005(2) 0.003(3) 0.001(2)
C33 0.081(5) 0.031(3) 0.075(5) 0.019(3) 0.051(4) 0.008(3)
C34 0.153(10) 0.074(6) 0.068(6) -0.005(5) 0.047(6) -0.009(6)
C35 0.042(3) 0.016(2) 0.036(3) -0.002(2) 0.007(3) 0.001(2)
C36 0.050(4) 0.024(3) 0.046(4) -0.003(3) 0.015(3) 0.007(3)
C37 0.061(4) 0.031(3) 0.041(4) 0.002(3) 0.001(3) -0.002(3)
C38 0.032(3) 0.025(3) 0.076(5) 0.007(3) 0.005(3) 0.004(2)
C39 0.060(4) 0.026(3) 0.065(5) -0.001(3) 0.023(4) 0.011(3)
C40 0.057(4) 0.028(3) 0.048(4) 0.003(3) 0.012(3) 0.004(3)
C41 0.053(4) 0.021(3) 0.027(3) -0.005(2) 0.005(3) -0.006(2)
C42 0.041(4) 0.029(3) 0.055(4) -0.014(3) 0.004(3) 0.001(3)
C43 0.047(4) 0.052(4) 0.045(4) -0.012(3) 0.002(3) -0.006(3)
C47 0.085(7) 0.086(7) 0.077(7) -0.016(5) -0.012(5) 0.014(5)
C48 0.101(7) 0.073(6) 0.053(5) 0.015(4) -0.014(5) -0.008(5)
Cl1 0.0432(9) 0.0214(7) 0.0665(11) -0.0068(6) -0.0023(8) -0.0001(6)
Cl2 0.0425(8) 0.0273(7) 0.0404(8) 0.0023(6) 0.0055(7) 0.0049(6)
Cl3 0.246(4) 0.095(2) 0.086(2) -0.0137(17) 0.049(3) 0.010(2)
Cl4 0.1057(19) 0.0725(15) 0.0943(19) -0.0121(13) -0.0013(15) 0.0004(13)
Cl5 0.150(2) 0.0434(11) 0.0569(13) 0.0065(9) -0.0007(13) -0.0065(12)
Cl6 0.138(2) 0.0789(15) 0.0445(12) -0.0015(10) 0.0144(13) 0.0167(14)
N1 0.037(3) 0.019(2) 0.025(2) -0.0030(17) 0.002(2) 0.0024(18)
N2 0.046(3) 0.017(2) 0.024(2) -0.0040(17) 0.003(2) -0.0019(18)
O1 0.074(3) 0.021(2) 0.043(3) 0.0011(18) 0.016(2) -0.0041(19)
O2 0.071(3) 0.024(2) 0.064(3) 0.005(2) 0.037(3) 0.000(2)
O3 0.109(4) 0.021(2) 0.042(3) 0.0106(19) 0.032(3) 0.017(2)
O4 0.060(3) 0.029(2) 0.054(3) 0.0129(19) 0.028(2) 0.0050(19)
Pd1 0.0430(3) 0.0121(2) 0.0254(2) -0.00327(14) 0.00363(18) 0.00190(16)
S1 0.0493(9) 0.0164(6) 0.0359(8) -0.0076(5) 0.0150(7) -0.0031(6)
S2 0.0449(8) 0.0147(6) 0.0283(7) -0.0007(5) 0.0065(6) 0.0004(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.337(7) . y
C1 C2 1.410(7) . y
C1 C9 1.497(8) . y
C2 C3 1.402(7) . y
C2 S1 1.728(5) . y
C3 C4 1.411(7) . y
C3 C8 1.415(7) . y
C4 C5 1.388(8) . y
C4 N1 1.388(7) . y
C5 C6 1.381(8) . y
C5 H5 0.9500 . y
C6 C7 1.395(8) . y
C6 H6 0.9500 . y
C7 C8 1.394(8) . y
C7 H7 0.9500 . y
C8 H8 0.9500 . y
C9 O1 1.193(7) . y
C9 O2 1.308(7) . y
C10 C11 1.480(10) . y
C10 O2 1.484(7) . y
C10 H10A 0.9900 . y
C10 H10B 0.9900 . y
C11 H11B 0.9800 . y
C11 H11C 0.9800 . y
C11 H11A 0.9800 . y
C12 C13 1.381(8) . y
C12 C17 1.382(8) . y
C12 S1 1.798(6) . y
C13 C14 1.380(9) . y
C13 H13 0.9500 . y
C14 C15 1.395(10) . y
C14 H14 0.9500 . y
C15 C16 1.341(9) . y
C15 H15 0.9500 . y
C16 C17 1.408(9) . y
C16 H16 0.9500 . y
C17 H17 0.9500 . y
C18 C23 1.375(9) . y
C18 C19 1.407(7) . y
C18 S1 1.792(5) . y
C19 C20 1.379(8) . y
C19 H19 0.9500 . y
C20 C21 1.399(10) . y
C20 H20 0.9500 . y
C21 C22 1.389(9) . y
C21 H21 0.9500 . y
C22 C23 1.404(8) . y
C22 H22 0.9500 . y
C23 H23 0.9500 . y
C24 N2 1.346(7) . y
C24 C25 1.416(7) . y
C24 C32 1.465(7) . y
C25 C26 1.438(7) . y
C25 S2 1.713(5) . y
C26 C31 1.397(8) . y
C26 C27 1.418(7) . y
C27 C28 1.383(8) . y
C27 N2 1.389(7) . y
C28 C29 1.392(8) . y
C28 H28 0.9500 . y
C29 C30 1.404(9) . y
C29 H29 0.9500 . y
C30 C31 1.371(8) . y
C30 H30 0.9500 . y
C31 H31 0.9500 . y
C32 O3 1.191(6) . y
C32 O4 1.329(7) . y
C33 O4 1.471(7) . y
C33 C34 1.504(11) . y
C33 H33B 0.9900 . y
C33 H33A 0.9900 . y
C34 H34B 0.9800 . y
C34 H34C 0.9800 . y
C34 H34A 0.9800 . y
C35 C36 1.356(8) . y
C35 C40 1.386(8) . y
C35 S2 1.799(6) . y
C36 C37 1.418(8) . y
C36 H36 0.9500 . y
C37 C38 1.371(9) . y
C37 H37 0.9500 . y
C38 C39 1.379(10) . y
C38 H38 0.9500 . y
C39 C40 1.392(9) . y
C39 H39 0.9500 . y
C40 H40 0.9500 . y
C41 C46A 1.343(15) . y
C41 C42 1.373(8) . y
C41 C46B 1.421(12) . y
C41 S2 1.806(6) . y
C42 C43 1.368(8) . y
C42 H42 0.9500 . y
C43 C44A 1.265(17) . y
C43 C44B 1.474(17) . y
C43 H43 0.9500 . y
C44B C45B 1.38(2) . y
C44B H44 0.9500 . y
C44A C45A 1.35(2) . y
C44A H44A 0.9500 . y
C45A C46A 1.42(2) . y
C45A H45 0.9500 . y
C45B C46B 1.399(16) . y
C45B H45A 0.9500 . y
C46A H46 0.9500 . y
C46B H46A 0.9500 . y
C47 Cl4 1.655(10) . y
C47 Cl3 1.779(11) . y
C47 H47B 0.9900 . y
C47 H47A 0.9900 . y
C48 Cl5 1.672(9) . y
C48 Cl6 1.793(10) . y
C48 H48B 0.9900 . y
C48 H48A 0.9900 . y
C49 Cl7 1.348(17) . y
C49 Cl8 1.549(18) . y
C49 H49A 0.9900 . y
C49 H49B 0.9900 . y
C50 Cl8 1.516(17) . y
C50 Cl7 1.633(16) . y
C50 H50A 0.9900 . y
C50 H50B 0.9900 . y
Cl1 Pd1 2.3010(16) . y
Cl2 Pd1 2.3131(15) . y
Cl8 Cl10 2.470(10) . y
Cl9 Cl9 2.33(3) 2_554 y
Cl10 Cl8 2.470(10) 2_554 y
N1 Pd1 2.013(4) . y
N2 Pd1 2.015(4) . y

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
N1 C1 C2 110.2(5) . . y
N1 C1 C9 118.7(5) . . y
C2 C1 C9 131.0(5) . . y
C3 C2 C1 107.2(5) . . y
C3 C2 S1 128.7(4) . . y
C1 C2 S1 123.7(4) . . y
C2 C3 C4 105.5(5) . . y
C2 C3 C8 135.5(5) . . y
C4 C3 C8 119.0(5) . . y
C5 C4 N1 127.8(5) . . y
C5 C4 C3 122.6(5) . . y
N1 C4 C3 109.7(5) . . y
C6 C5 C4 117.0(5) . . y
C6 C5 H5 121.5 . . y
C4 C5 H5 121.5 . . y
C5 C6 C7 122.6(5) . . y
C5 C6 H6 118.7 . . y
C7 C6 H6 118.7 . . y
C8 C7 C6 120.4(5) . . y
C8 C7 H7 119.8 . . y
C6 C7 H7 119.8 . . y
C7 C8 C3 118.5(5) . . y
C7 C8 H8 120.8 . . y
C3 C8 H8 120.8 . . y
O1 C9 O2 124.6(6) . . y
O1 C9 C1 123.5(5) . . y
O2 C9 C1 111.9(5) . . y
C11 C10 O2 110.9(6) . . y
C11 C10 H10A 109.5 . . y
O2 C10 H10A 109.5 . . y
C11 C10 H10B 109.5 . . y
O2 C10 H10B 109.5 . . y
H10A C10 H10B 108.1 . . y
C10 C11 H11B 109.5 . . y
C10 C11 H11C 109.5 . . y
H11B C11 H11C 109.5 . . y
C10 C11 H11A 109.5 . . y
H11B C11 H11A 109.5 . . y
H11C C11 H11A 109.5 . . y
C13 C12 C17 121.5(6) . . y
C13 C12 S1 114.3(4) . . y
C17 C12 S1 124.1(5) . . y
C14 C13 C12 119.3(6) . . y
C14 C13 H13 120.3 . . y
C12 C13 H13 120.3 . . y
C13 C14 C15 120.0(6) . . y
C13 C14 H14 120.0 . . y
C15 C14 H14 120.0 . . y
C16 C15 C14 119.9(7) . . y
C16 C15 H15 120.0 . . y
C14 C15 H15 120.0 . . y
C15 C16 C17 121.8(6) . . y
C15 C16 H16 119.1 . . y
C17 C16 H16 119.1 . . y
C12 C17 C16 117.4(6) . . y
C12 C17 H17 121.3 . . y
C16 C17 H17 121.3 . . y
C23 C18 C19 122.5(5) . . y
C23 C18 S1 121.9(4) . . y
C19 C18 S1 115.4(5) . . y
C20 C19 C18 117.4(6) . . y
C20 C19 H19 121.3 . . y
C18 C19 H19 121.3 . . y
C19 C20 C21 121.4(6) . . y
C19 C20 H20 119.3 . . y
C21 C20 H20 119.3 . . y
C22 C21 C20 120.2(6) . . y
C22 C21 H21 119.9 . . y
C20 C21 H21 119.9 . . y
C21 C22 C23 119.4(6) . . y
C21 C22 H22 120.3 . . y
C23 C22 H22 120.3 . . y
C18 C23 C22 119.1(5) . . y
C18 C23 H23 120.4 . . y
C22 C23 H23 120.4 . . y
N2 C24 C25 109.9(5) . . y
N2 C24 C32 120.5(4) . . y
C25 C24 C32 129.5(5) . . y
C24 C25 C26 107.3(4) . . y
C24 C25 S2 123.1(4) . . y
C26 C25 S2 129.2(4) . . y
C31 C26 C27 119.5(5) . . y
C31 C26 C25 135.9(5) . . y
C27 C26 C25 104.5(5) . . y
C28 C27 N2 128.0(5) . . y
C28 C27 C26 121.7(5) . . y
N2 C27 C26 110.3(5) . . y
C27 C28 C29 117.2(5) . . y
C27 C28 H28 121.4 . . y
C29 C28 H28 121.4 . . y
C28 C29 C30 121.8(6) . . y
C28 C29 H29 119.1 . . y
C30 C29 H29 119.1 . . y
C31 C30 C29 120.5(6) . . y
C31 C30 H30 119.8 . . y
C29 C30 H30 119.8 . . y
C30 C31 C26 119.2(5) . . y
C30 C31 H31 120.4 . . y
C26 C31 H31 120.4 . . y
O3 C32 O4 123.9(5) . . y
O3 C32 C24 125.1(5) . . y
O4 C32 C24 111.0(4) . . y
O4 C33 C34 108.2(5) . . y
O4 C33 H33B 110.1 . . y
C34 C33 H33B 110.1 . . y
O4 C33 H33A 110.1 . . y
C34 C33 H33A 110.1 . . y
H33B C33 H33A 108.4 . . y
C33 C34 H34B 109.5 . . y
C33 C34 H34C 109.5 . . y
H34B C34 H34C 109.5 . . y
C33 C34 H34A 109.5 . . y
H34B C34 H34A 109.5 . . y
H34C C34 H34A 109.5 . . y
C36 C35 C40 122.8(5) . . y
C36 C35 S2 123.7(4) . . y
C40 C35 S2 113.5(4) . . y
C35 C36 C37 118.4(5) . . y
C35 C36 H36 120.8 . . y
C37 C36 H36 120.8 . . y
C38 C37 C36 119.2(6) . . y
C38 C37 H37 120.4 . . y
C36 C37 H37 120.4 . . y
C37 C38 C39 121.4(6) . . y
C37 C38 H38 119.3 . . y
C39 C38 H38 119.3 . . y
C38 C39 C40 119.6(6) . . y
C38 C39 H39 120.2 . . y
C40 C39 H39 120.2 . . y
C35 C40 C39 118.4(6) . . y
C35 C40 H40 120.8 . . y
C39 C40 H40 120.8 . . y
C46A C41 C42 115.7(9) . . y
C42 C41 C46B 124.9(7) . . y
C46A C41 S2 127.2(8) . . y
C42 C41 S2 116.4(4) . . y
C46B C41 S2 116.7(6) . . y
C43 C42 C41 120.4(6) . . y
C43 C42 H42 119.8 . . y
C41 C42 H42 119.8 . . y
C44A C43 C42 124.5(10) . . y
C42 C43 C44B 115.4(8) . . y
C44A C43 H43 117.8 . . y
C42 C43 H43 117.8 . . y
C44B C43 H43 123.3 . . y
C45B C44B C43 122.9(12) . . y
C45B C44B H44 118.5 . . y
C43 C44B H44 118.5 . . y
C43 C44A C45A 116.7(14) . . y
C43 C44A H44A 121.6 . . y
C45A C44A H44A 121.6 . . y
C44A C45A C46A 121.2(14) . . y
C44A C45A H45 119.4 . . y
C46A C45A H45 119.4 . . y
C44B C45B C46B 120.3(12) . . y
C44B C45B H45A 119.9 . . y
C46B C45B H45A 119.9 . . y
C41 C46A C45A 119.7(13) . . y
C41 C46A H46 120.1 . . y
C45A C46A H46 120.1 . . y
C45B C46B C41 115.3(10) . . y
C45B C46B H46A 122.4 . . y
C41 C46B H46A 122.4 . . y
Cl4 C47 Cl3 111.4(6) . . y
Cl4 C47 H47B 109.4 . . y
Cl3 C47 H47B 109.4 . . y
Cl4 C47 H47A 109.4 . . y
Cl3 C47 H47A 109.4 . . y
H47B C47 H47A 108.0 . . y
Cl5 C48 Cl6 113.7(5) . . y
Cl5 C48 H48B 108.8 . . y
Cl6 C48 H48B 108.8 . . y
Cl5 C48 H48A 108.8 . . y
Cl6 C48 H48A 108.8 . . y
H48B C48 H48A 107.7 . . y
Cl7 C49 Cl8 147.1(15) . . y
Cl7 C49 H49A 100.0 . . y
Cl8 C49 H49A 100.0 . . y
Cl7 C49 H49B 100.0 . . y
Cl8 C49 H49B 100.0 . . y
H49A C49 H49B 104.2 . . y
Cl8 C50 Cl7 123.9(12) . . y
Cl8 C50 H50A 106.4 . . y
Cl7 C50 H50A 106.4 . . y
Cl8 C50 H50B 106.4 . . y
Cl7 C50 H50B 106.4 . . y
H50A C50 H50B 106.4 . . y
C50 Cl8 Cl10 74.7(7) . . y
C49 Cl8 Cl10 66.5(8) . . y
Cl8 Cl10 Cl8 178.1(11) . 2_554 y
C1 N1 C4 107.4(4) . . y
C1 N1 Pd1 127.4(4) . . y
C4 N1 Pd1 124.6(3) . . y
C24 N2 C27 108.1(4) . . y
C24 N2 Pd1 126.8(3) . . y
C27 N2 Pd1 124.9(3) . . y
C9 O2 C10 114.2(5) . . y
C32 O4 C33 117.0(4) . . y
N1 Pd1 N2 177.66(18) . . y
N1 Pd1 Cl1 89.07(13) . . y
N2 Pd1 Cl1 89.58(13) . . y
N1 Pd1 Cl2 90.75(13) . . y
N2 Pd1 Cl2 90.66(13) . . y
Cl1 Pd1 Cl2 178.05(6) . . y
C2 S1 C18 108.2(3) . . y
C2 S1 C12 102.4(3) . . y
C18 S1 C12 104.2(3) . . y
C25 S2 C35 108.9(3) . . y
C25 S2 C41 103.9(3) . . y
C35 S2 C41 104.0(3) . . y

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.146