# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b12098[2a]X2
_database_code_depnum_ccdc_archive 'CCDC 1043219'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_-point         ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H64 Br Cl13 P4 Pd2 S2'
_chemical_formula_weight         1798.73

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   17.4473(8)
_cell_length_b                   23.7638(11)
_cell_length_c                   18.3345(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.015(2)
_cell_angle_gamma                90.00
_cell_volume                     7406.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3600
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SAD-ABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            154031
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.42
_reflns_number_total             15167
_reflns_number_gt                8972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0529P)²+37.5676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15167
_refine_ls_number_parameters     806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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
Pd1 Pd 0.18982(2) 0.17553(2) 0.44472(2) 0.01907(11) Uani 1 1 d . . .
Pd2 Pd 0.29838(3) 0.17642(2) 0.32294(2) 0.01966(11) Uani 1 1 d . . .
Br1 Br 0.5311(3) 0.1788(3) 0.3681(3) 0.0278(7) Uani 0.70 1 d P . .
Cl1 Cl 0.5204(15) 0.1796(16) 0.3653(17) 0.022(4) Uiso 0.30 1 d P . .
Cl2 Cl 0.0084(2) 0.1700(3) 0.2550(4) 0.0185(9) Uani 0.70 1 d P . .
Br2 Br -0.0189(2) 0.1711(3) 0.2529(3) 0.0212(9) Uani 0.30 1 d P . .
S2 S 0.27510(9) 0.10831(7) 0.41069(9) 0.0247(4) Uani 1 1 d . . .
S1 S 0.27827(9) 0.24257(6) 0.41462(9) 0.0205(3) Uani 1 1 d . . .
P2 P 0.10632(9) 0.10618(7) 0.46776(9) 0.0219(4) Uani 1 1 d . . .
P1 P 0.10633(9) 0.24481(7) 0.46722(9) 0.0215(3) Uani 1 1 d . . .
P4 P 0.32388(9) 0.24707(7) 0.24653(9) 0.0212(3) Uani 1 1 d . . .
P3 P 0.32139(9) 0.10665(7) 0.24443(9) 0.0225(4) Uani 1 1 d . . .
C27 C 0.1278(3) 0.0882(3) 0.5667(3) 0.0218(13) Uani 1 1 d . . .
C39 C 0.3564(4) 0.0425(3) 0.2946(3) 0.0239(14) Uani 1 1 d . . .
C12 C 0.3966(4) 0.1235(3) 0.1930(4) 0.0277(15) Uani 1 1 d . . .
H12A H 0.4476 0.1288 0.2291 0.033 Uiso 1 1 calc R . .
H12B H 0.4023 0.0913 0.1603 0.033 Uiso 1 1 calc R . .
C14 C 0.3960(4) 0.2307(3) 0.1920(4) 0.0261(14) Uani 1 1 d . . .
H14A H 0.3990 0.2627 0.1582 0.031 Uiso 1 1 calc R . .
H14B H 0.4483 0.2267 0.2265 0.031 Uiso 1 1 calc R . .
C51 C 0.3605(4) 0.3121(2) 0.2951(3) 0.0219(14) Uani 1 1 d . . .
C10 C -0.0222(4) 0.1755(3) 0.4787(4) 0.0328(15) Uani 1 1 d . . .
H10A H -0.0798 0.1755 0.4744 0.039 Uiso 1 1 calc R . .
H10B H 0.0036 0.1757 0.5327 0.039 Uiso 1 1 calc R . .
C34 C 0.1386(4) -0.0090(3) 0.4543(4) 0.0310(16) Uani 1 1 d . . .
H34 H 0.1544 -0.0094 0.5073 0.037 Uiso 1 1 calc R . .
C52 C 0.4403(4) 0.3202(3) 0.3250(4) 0.0327(16) Uani 1 1 d . . .
H52 H 0.4773 0.2920 0.3196 0.039 Uiso 1 1 calc R . .
C35 C 0.1419(4) -0.0582(3) 0.4151(4) 0.0368(17) Uani 1 1 d . . .
H35 H 0.1593 -0.0921 0.4410 0.044 Uiso 1 1 calc R . .
C54 C 0.4132(4) 0.4099(3) 0.3726(4) 0.0317(16) Uani 1 1 d . . .
H54 H 0.4317 0.4433 0.3993 0.038 Uiso 1 1 calc R . .
C36 C 0.1195(4) -0.0576(3) 0.3372(4) 0.0382(18) Uani 1 1 d . . .
H36 H 0.1211 -0.0913 0.3097 0.046 Uiso 1 1 calc R . .
C56 C 0.3065(4) 0.3532(3) 0.3054(4) 0.0295(15) Uani 1 1 d . . .
H56 H 0.2518 0.3477 0.2859 0.035 Uiso 1 1 calc R . .
C1 C 0.3772(3) 0.2368(3) 0.4781(4) 0.0275(15) Uani 1 1 d . . .
H1A H 0.4138 0.2208 0.4493 0.033 Uiso 1 1 calc R . .
H1B H 0.3959 0.2752 0.4939 0.033 Uiso 1 1 calc R . .
C55 C 0.3337(4) 0.4023(3) 0.3443(4) 0.0313(16) Uani 1 1 d . . .
H55 H 0.2974 0.4304 0.3514 0.038 Uiso 1 1 calc R . .
C57 C 0.2359(4) 0.2676(3) 0.1784(3) 0.0228(14) Uani 1 1 d . . .
C58 C 0.2394(4) 0.3003(3) 0.1161(4) 0.0307(16) Uani 1 1 d . . .
H58 H 0.2887 0.3132 0.1090 0.037 Uiso 1 1 calc R . .
C62 C 0.1624(4) 0.2489(3) 0.1877(4) 0.0306(15) Uani 1 1 d . . .
H62 H 0.1591 0.2266 0.2298 0.037 Uiso 1 1 calc R . .
C33 C 0.1130(3) 0.0406(3) 0.4182(3) 0.0237(14) Uani 1 1 d . . .
C9 C 0.0008(4) 0.2291(3) 0.4421(4) 0.0292(15) Uani 1 1 d . . .
H9A H -0.0283 0.2613 0.4568 0.035 Uiso 1 1 calc R . .
H9B H -0.0157 0.2250 0.3870 0.035 Uiso 1 1 calc R . .
C37 C 0.0950(4) -0.0079(3) 0.3002(4) 0.0373(17) Uani 1 1 d . . .
H37 H 0.0810 -0.0075 0.2471 0.045 Uiso 1 1 calc R . .
C13 C 0.3779(4) 0.1766(3) 0.1446(3) 0.0290(14) Uani 1 1 d . . .
H13A H 0.3216 0.1763 0.1188 0.035 Uiso 1 1 calc R . .
H13B H 0.4094 0.1764 0.1059 0.035 Uiso 1 1 calc R . .
C4 C 0.3805(4) 0.1421(3) 0.5460(4) 0.0307(16) Uani 1 1 d . . .
C3 C 0.3817(4) 0.2013(3) 0.5475(4) 0.0317(16) Uani 1 1 d . . .
C11 C 0.0011(4) 0.1213(3) 0.4429(4) 0.0303(16) Uani 1 1 d . . .
H11A H -0.0157 0.1247 0.3878 0.036 Uiso 1 1 calc R . .
H11B H -0.0276 0.0892 0.4584 0.036 Uiso 1 1 calc R . .
C59 C 0.1709(4) 0.3139(3) 0.0647(4) 0.0354(17) Uani 1 1 d . . .
H59 H 0.1736 0.3365 0.0226 0.043 Uiso 1 1 calc R . .
C60 C 0.0991(4) 0.2952(3) 0.0735(4) 0.0371(18) Uani 1 1 d . . .
H60 H 0.0526 0.3043 0.0373 0.045 Uiso 1 1 calc R . .
C44 C 0.3051(4) -0.0019(3) 0.2980(4) 0.0302(15) Uani 1 1 d . . .
H44 H 0.2520 0.0000 0.2708 0.036 Uiso 1 1 calc R . .
C40 C 0.4336(4) 0.0389(3) 0.3355(4) 0.0340(16) Uani 1 1 d . . .
H40 H 0.4692 0.0689 0.3342 0.041 Uiso 1 1 calc R . .
C26 C 0.0847(4) 0.3105(3) 0.3385(4) 0.0319(16) Uani 1 1 d . . .
H26 H 0.0651 0.2770 0.3127 0.038 Uiso 1 1 calc R . .
C21 C 0.1115(3) 0.3101(3) 0.4164(4) 0.0243(14) Uani 1 1 d . . .
C22 C 0.1422(4) 0.3593(3) 0.4534(4) 0.0381(18) Uani 1 1 d . . .
H22 H 0.1622 0.3593 0.5061 0.046 Uiso 1 1 calc R . .
C45 C 0.2353(4) 0.0869(3) 0.1729(4) 0.0291(15) Uani 1 1 d . . .
C28 C 0.1948(5) 0.1068(4) 0.6127(4) 0.058(3) Uani 1 1 d . . .
H28 H 0.2295 0.1300 0.5928 0.069 Uiso 1 1 calc R . .
C32 C 0.0796(4) 0.0536(4) 0.5966(4) 0.050(2) Uani 1 1 d . . .
H32 H 0.0326 0.0395 0.5653 0.060 Uiso 1 1 calc R . .
C41 C 0.4586(4) -0.0081(3) 0.3776(5) 0.0424(19) Uani 1 1 d . . .
H41 H 0.5114 -0.0101 0.4055 0.051 Uiso 1 1 calc R . .
C61 C 0.0946(4) 0.2631(3) 0.1351(4) 0.0384(18) Uani 1 1 d . . .
H61 H 0.0448 0.2507 0.1416 0.046 Uiso 1 1 calc R . .
C8 C 0.3905(4) 0.2292(4) 0.6169(4) 0.0412(19) Uani 1 1 d . . .
H8 H 0.3903 0.2692 0.6190 0.049 Uiso 1 1 calc R . .
C25 C 0.0869(4) 0.3600(3) 0.2991(4) 0.0365(17) Uani 1 1 d . . .
H25 H 0.0691 0.3604 0.2462 0.044 Uiso 1 1 calc R . .
C50 C 0.1614(4) 0.1052(3) 0.1774(4) 0.0348(17) Uani 1 1 d . . .
H50 H 0.1552 0.1279 0.2184 0.042 Uiso 1 1 calc R . .
C43 C 0.3318(4) -0.0488(3) 0.3409(4) 0.0337(16) Uani 1 1 d . . .
H43 H 0.2966 -0.0789 0.3431 0.040 Uiso 1 1 calc R . .
C15 C 0.1282(4) 0.2649(3) 0.5651(3) 0.0243(14) Uani 1 1 d . . .
C2 C 0.3746(4) 0.1111(3) 0.4741(4) 0.0360(17) Uani 1 1 d . . .
H2A H 0.3930 0.0721 0.4859 0.043 Uiso 1 1 calc R . .
H2B H 0.4110 0.1290 0.4466 0.043 Uiso 1 1 calc R . .
C49 C 0.0963(4) 0.0906(3) 0.1220(4) 0.0439(19) Uani 1 1 d . . .
H49 H 0.0456 0.1035 0.1254 0.053 Uiso 1 1 calc R . .
C48 C 0.1040(5) 0.0579(3) 0.0624(4) 0.043(2) Uani 1 1 d . . .
H48 H 0.0591 0.0489 0.0241 0.052 Uiso 1 1 calc R . .
C23 C 0.1431(5) 0.4082(3) 0.4127(4) 0.0432(19) Uani 1 1 d . . .
H23 H 0.1637 0.4417 0.4379 0.052 Uiso 1 1 calc R . .
C29 C 0.2143(5) 0.0927(5) 0.6889(5) 0.080(4) Uani 1 1 d . . .
H29 H 0.2615 0.1065 0.7202 0.096 Uiso 1 1 calc R . .
C31 C 0.0983(5) 0.0391(4) 0.6714(5) 0.057(2) Uani 1 1 d . . .
H31 H 0.0644 0.0150 0.6909 0.068 Uiso 1 1 calc R . .
C30 C 0.1655(5) 0.0593(4) 0.7178(4) 0.048(2) Uani 1 1 d . . .
H30 H 0.1778 0.0500 0.7695 0.058 Uiso 1 1 calc R . .
C53 C 0.4654(4) 0.3693(3) 0.3621(4) 0.0381(18) Uani 1 1 d . . .
H53 H 0.5201 0.3753 0.3811 0.046 Uiso 1 1 calc R . .
C17 C 0.2216(7) 0.2747(6) 0.6825(5) 0.119(6) Uani 1 1 d . . .
H17 H 0.2737 0.2691 0.7111 0.142 Uiso 1 1 calc R . .
C20 C 0.0758(5) 0.2923(5) 0.5975(5) 0.076(3) Uani 1 1 d . . .
H20 H 0.0243 0.2994 0.5688 0.091 Uiso 1 1 calc R . .
C19 C 0.0962(5) 0.3101(5) 0.6718(5) 0.071(3) Uani 1 1 d . . .
H19 H 0.0585 0.3294 0.6927 0.086 Uiso 1 1 calc R . .
C18 C 0.1673(6) 0.3004(4) 0.7136(5) 0.057(2) Uani 1 1 d . . .
H18 H 0.1802 0.3114 0.7647 0.069 Uiso 1 1 calc R . .
C47 C 0.1770(5) 0.0383(3) 0.0584(4) 0.0428(19) Uani 1 1 d . . .
H47 H 0.1822 0.0147 0.0180 0.051 Uiso 1 1 calc R . .
C6 C 0.3974(4) 0.1402(4) 0.6803(5) 0.051(2) Uani 1 1 d . . .
H6 H 0.4024 0.1192 0.7253 0.061 Uiso 1 1 calc R . .
C7 C 0.3995(4) 0.1972(4) 0.6824(4) 0.052(2) Uani 1 1 d . . .
H7 H 0.4072 0.2158 0.7293 0.062 Uiso 1 1 calc R . .
C46 C 0.2428(4) 0.0526(3) 0.1124(4) 0.0350(17) Uani 1 1 d . . .
H46 H 0.2931 0.0393 0.1087 0.042 Uiso 1 1 calc R . .
C38 C 0.0907(4) 0.0412(3) 0.3394(4) 0.0338(16) Uani 1 1 d . . .
H38 H 0.0729 0.0750 0.3135 0.041 Uiso 1 1 calc R . .
C42 C 0.4082(4) -0.0525(3) 0.3801(4) 0.0373(17) Uani 1 1 d . . .
H42 H 0.4263 -0.0852 0.4087 0.045 Uiso 1 1 calc R . .
C24 C 0.1150(4) 0.4092(3) 0.3368(4) 0.0389(18) Uani 1 1 d . . .
H24 H 0.1147 0.4434 0.3099 0.047 Uiso 1 1 calc R . .
C5 C 0.3880(4) 0.1126(4) 0.6126(4) 0.046(2) Uani 1 1 d . . .
H5 H 0.3866 0.0726 0.6115 0.055 Uiso 1 1 calc R . .
C2S C -0.1298(6) 0.0818(4) 0.1352(5) 0.058(2) Uani 1 1 d . . .
H2S H -0.0958 0.1077 0.1717 0.070 Uiso 1 1 calc R . .
C4S C 0.1807(4) 0.2170(3) 0.9125(4) 0.0430(19) Uani 1 1 d . . .
H4S H 0.1380 0.2458 0.9079 0.052 Uiso 1 1 calc R . .
C16 C 0.2009(6) 0.2567(5) 0.6086(5) 0.085(4) Uani 1 1 d . . .
H16 H 0.2391 0.2379 0.5880 0.103 Uiso 1 1 calc R . .
C3S C 0.3226(4) -0.0799(3) 0.6325(4) 0.0437(19) Uani 1 1 d . . .
H3S H 0.3524 -0.1161 0.6363 0.052 Uiso 1 1 calc R . .
Cl8 Cl -0.2207(3) 0.0760(2) 0.1568(3) 0.172(2) Uani 1 1 d . . .
Cl14 Cl 0.27196(15) 0.25238(11) 0.92612(17) 0.0792(8) Uani 1 1 d . . .
Cl9 Cl 0.36298(15) -0.03864(11) 0.71146(13) 0.0683(7) Uani 1 1 d . . .
Cl10 Cl 0.22333(13) -0.09515(10) 0.63070(14) 0.0616(6) Uani 1 1 d . . .
Cl11 Cl 0.33122(12) -0.04544(9) 0.54994(12) 0.0528(5) Uani 1 1 d . . .
Cl13 Cl 0.16387(14) 0.17796(11) 0.83020(13) 0.0670(6) Uani 1 1 d . . .
Cl12 Cl 0.17811(13) 0.17385(9) 0.98889(12) 0.0562(5) Uani 1 1 d . . .
Cl7 Cl -0.14102(15) 0.10882(9) 0.04416(12) 0.0618(6) Uani 1 1 d . . .
Cl6 Cl -0.08474(12) 0.01480(9) 0.13976(11) 0.0492(5) Uani 1 1 d . . .
C1S C 0.3627(15) 0.0907(11) -0.0551(14) 0.094(7) Uiso 0.50 1 d P A 1
H1SA H 0.3237 0.1148 -0.0370 0.112 Uiso 0.50 1 calc PR A 1
Cl3 Cl 0.4372(5) 0.0714(3) 0.0178(4) 0.097(2) Uiso 0.50 1 d P A 1
Cl5 Cl 0.3175(5) 0.0286(4) -0.0964(5) 0.146(3) Uiso 0.50 1 d P A 1
Cl4 Cl 0.4017(6) 0.1270(4) -0.1221(5) 0.128(3) Uiso 0.50 1 d P A 1
C1SA C 0.4420(12) 0.0783(8) -0.0730(11) 0.066(5) Uiso 0.50 1 d P B 2
H1SB H 0.4897 0.0938 -0.0875 0.080 Uiso 0.50 1 calc PR B 2
Cl3A Cl 0.4736(6) 0.0625(4) 0.0266(5) 0.120(3) Uiso 0.50 1 d P B 2
Cl4A Cl 0.3729(6) 0.1332(4) -0.0892(6) 0.136(3) Uiso 0.50 1 d P B 2
Cl5A Cl 0.4171(5) 0.0221(4) -0.1267(5) 0.132(3) Uiso 0.50 1 d P B 2


_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
Pd1 P1 2.2963(16) . ?
Pd1 P2 2.3009(16) . ?
Pd1 S2 2.3607(16) . ?
Pd1 S1 2.3681(15) . ?
Pd1 Pd2 3.2371(6) . ?
Pd2 P3 2.2896(17) . ?
Pd2 P4 2.2935(17) . ?
Pd2 S2 2.3806(16) . ?
Pd2 S1 2.3843(16) . ?
S2 C2 1.860(7) . ?
S1 C1 1.856(6) . ?
P2 C27 1.818(6) . ?
P2 C33 1.821(6) . ?
P2 C11 1.825(6) . ?
P1 C15 1.812(6) . ?
P1 C21 1.822(6) . ?
P1 C9 1.833(6) . ?
P4 C57 1.814(6) . ?
P4 C14 1.818(6) . ?
P4 C51 1.826(6) . ?
P3 C39 1.813(6) . ?
P3 C45 1.820(7) . ?
P3 C12 1.826(6) . ?
C27 C28 1.352(9) . ?
C27 C32 1.377(9) . ?
C39 C40 1.390(9) . ?
C39 C44 1.394(9) . ?
C12 C13 1.535(9) . ?
C14 C13 1.544(9) . ?
C51 C52 1.391(8) . ?
C51 C56 1.398(9) . ?
C10 C9 1.535(9) . ?
C10 C11 1.541(9) . ?
C34 C33 1.375(9) . ?
C34 C35 1.380(9) . ?
C52 C53 1.372(9) . ?
C35 C36 1.393(10) . ?
C54 C53 1.370(10) . ?
C54 C55 1.379(9) . ?
C36 C37 1.381(10) . ?
C56 C55 1.394(9) . ?
C1 C3 1.515(9) . ?
C57 C58 1.393(9) . ?
C57 C62 1.402(9) . ?
C58 C59 1.384(9) . ?
C62 C61 1.390(9) . ?
C33 C38 1.409(9) . ?
C37 C38 1.381(9) . ?
C4 C5 1.388(10) . ?
C4 C3 1.405(10) . ?
C4 C2 1.494(10) . ?
C3 C8 1.413(10) . ?
C59 C60 1.373(10) . ?
C60 C61 1.379(10) . ?
C44 C43 1.382(9) . ?
C40 C41 1.371(10) . ?
C26 C25 1.385(10) . ?
C26 C21 1.400(9) . ?
C21 C22 1.398(9) . ?
C22 C23 1.383(10) . ?
C45 C50 1.381(9) . ?
C45 C46 1.405(9) . ?
C28 C29 1.403(11) . ?
C32 C31 1.379(11) . ?
C41 C42 1.382(10) . ?
C8 C7 1.401(11) . ?
C25 C24 1.389(10) . ?
C50 C49 1.386(9) . ?
C43 C42 1.367(10) . ?
C15 C16 1.352(10) . ?
C15 C20 1.361(10) . ?
C49 C48 1.372(11) . ?
C48 C47 1.374(11) . ?
C23 C24 1.368(10) . ?
C29 C30 1.356(11) . ?
C31 C30 1.371(11) . ?
C17 C18 1.355(13) . ?
C17 C16 1.389(12) . ?
C20 C19 1.395(12) . ?
C19 C18 1.324(12) . ?
C47 C46 1.379(10) . ?
C6 C7 1.356(12) . ?
C6 C5 1.381(11) . ?
C2S Cl8 1.726(10) . ?
C2S Cl7 1.757(8) . ?
C2S Cl6 1.768(9) . ?
C4S Cl13 1.739(8) . ?
C4S Cl12 1.745(8) . ?
C4S Cl14 1.768(8) . ?
C3S Cl11 1.757(8) . ?
C3S Cl9 1.759(8) . ?
C3S Cl10 1.763(8) . ?
C1S Cl3 1.70(3) . ?
C1S Cl4 1.76(3) . ?
C1S Cl5 1.76(3) . ?
C1SA Cl5A 1.66(2) . ?
C1SA Cl4A 1.76(2) . ?
C1SA Cl3A 1.82(2) . ?

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
P1 Pd1 P2 91.55(6) . . ?
P1 Pd1 S2 174.67(6) . . ?
P2 Pd1 S2 91.52(6) . . ?
P1 Pd1 S1 91.87(6) . . ?
P2 Pd1 S1 175.90(6) . . ?
S2 Pd1 S1 84.89(5) . . ?
P1 Pd1 Pd2 127.78(5) . . ?
P2 Pd1 Pd2 128.63(4) . . ?
S2 Pd1 Pd2 47.20(4) . . ?
S1 Pd1 Pd2 47.28(4) . . ?
P3 Pd2 P4 93.47(6) . . ?
P3 Pd2 S2 90.76(6) . . ?
P4 Pd2 S2 175.27(6) . . ?
P3 Pd2 S1 174.31(6) . . ?
P4 Pd2 S1 91.58(6) . . ?
S2 Pd2 S1 84.10(5) . . ?
P3 Pd2 Pd1 129.91(5) . . ?
P4 Pd2 Pd1 130.56(4) . . ?
S2 Pd2 Pd1 46.69(4) . . ?
S1 Pd2 Pd1 46.86(4) . . ?
C2 S2 Pd1 111.4(2) . . ?
C2 S2 Pd2 96.9(2) . . ?
Pd1 S2 Pd2 86.11(5) . . ?
C1 S1 Pd1 111.5(2) . . ?
C1 S1 Pd2 97.4(2) . . ?
Pd1 S1 Pd2 85.87(5) . . ?
C27 P2 C33 105.9(3) . . ?
C27 P2 C11 105.4(3) . . ?
C33 P2 C11 102.6(3) . . ?
C27 P2 Pd1 110.8(2) . . ?
C33 P2 Pd1 114.1(2) . . ?
C11 P2 Pd1 117.1(2) . . ?
C15 P1 C21 105.0(3) . . ?
C15 P1 C9 106.2(3) . . ?
C21 P1 C9 102.0(3) . . ?
C15 P1 Pd1 111.5(2) . . ?
C21 P1 Pd1 114.3(2) . . ?
C9 P1 Pd1 116.8(2) . . ?
C57 P4 C14 105.2(3) . . ?
C57 P4 C51 104.9(3) . . ?
C14 P4 C51 103.9(3) . . ?
C57 P4 Pd2 111.5(2) . . ?
C14 P4 Pd2 115.7(2) . . ?
C51 P4 Pd2 114.6(2) . . ?
C39 P3 C45 106.1(3) . . ?
C39 P3 C12 104.3(3) . . ?
C45 P3 C12 104.9(3) . . ?
C39 P3 Pd2 112.1(2) . . ?
C45 P3 Pd2 114.0(2) . . ?
C12 P3 Pd2 114.5(2) . . ?
C28 C27 C32 117.8(6) . . ?
C28 C27 P2 120.1(5) . . ?
C32 C27 P2 122.1(5) . . ?
C40 C39 C44 118.9(6) . . ?
C40 C39 P3 120.0(5) . . ?
C44 C39 P3 120.9(5) . . ?
C13 C12 P3 113.2(4) . . ?
C13 C14 P4 114.1(4) . . ?
C52 C51 C56 119.7(6) . . ?
C52 C51 P4 121.2(5) . . ?
C56 C51 P4 119.0(5) . . ?
C9 C10 C11 112.7(5) . . ?
C33 C34 C35 121.5(7) . . ?
C53 C52 C51 119.5(6) . . ?
C34 C35 C36 119.3(7) . . ?
C53 C54 C55 119.9(6) . . ?
C37 C36 C35 119.8(7) . . ?
C55 C56 C51 119.5(6) . . ?
C3 C1 S1 115.6(4) . . ?
C54 C55 C56 120.0(6) . . ?
C58 C57 C62 119.1(6) . . ?
C58 C57 P4 121.9(5) . . ?
C62 C57 P4 119.1(5) . . ?
C59 C58 C57 119.9(6) . . ?
C61 C62 C57 119.9(6) . . ?
C34 C33 C38 119.1(6) . . ?
C34 C33 P2 123.0(5) . . ?
C38 C33 P2 117.9(5) . . ?
C10 C9 P1 114.0(4) . . ?
C36 C37 C38 120.9(7) . . ?
C12 C13 C14 111.8(5) . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 C2 120.1(7) . . ?
C3 C4 C2 120.5(6) . . ?
C4 C3 C8 119.0(7) . . ?
C4 C3 C1 123.0(6) . . ?
C8 C3 C1 118.0(7) . . ?
C10 C11 P2 113.9(4) . . ?
C60 C59 C58 121.0(7) . . ?
C59 C60 C61 119.8(6) . . ?
C43 C44 C39 119.9(6) . . ?
C41 C40 C39 120.0(6) . . ?
C25 C26 C21 119.8(6) . . ?
C22 C21 C26 119.5(6) . . ?
C22 C21 P1 121.5(5) . . ?
C26 C21 P1 119.0(5) . . ?
C23 C22 C21 119.4(7) . . ?
C50 C45 C46 119.0(6) . . ?
C50 C45 P3 120.3(5) . . ?
C46 C45 P3 120.6(5) . . ?
C27 C28 C29 121.7(7) . . ?
C27 C32 C31 121.1(7) . . ?
C40 C41 C42 121.2(7) . . ?
C60 C61 C62 120.3(7) . . ?
C7 C8 C3 119.0(8) . . ?
C26 C25 C24 120.2(7) . . ?
C45 C50 C49 119.9(7) . . ?
C42 C43 C44 121.0(7) . . ?
C16 C15 C20 116.3(7) . . ?
C16 C15 P1 120.4(5) . . ?
C20 C15 P1 123.1(6) . . ?
C4 C2 S2 116.0(5) . . ?
C48 C49 C50 121.0(7) . . ?
C49 C48 C47 119.5(7) . . ?
C24 C23 C22 121.3(7) . . ?
C30 C29 C28 119.7(8) . . ?
C30 C31 C32 120.5(7) . . ?
C29 C30 C31 119.2(7) . . ?
C54 C53 C52 121.4(6) . . ?
C18 C17 C16 119.7(9) . . ?
C15 C20 C19 121.6(8) . . ?
C18 C19 C20 120.7(8) . . ?
C19 C18 C17 119.2(8) . . ?
C48 C47 C46 120.8(7) . . ?
C7 C6 C5 119.8(8) . . ?
C6 C7 C8 121.4(8) . . ?
C47 C46 C45 119.9(7) . . ?
C37 C38 C33 119.3(7) . . ?
C43 C42 C41 119.0(7) . . ?
C23 C24 C25 119.8(7) . . ?
C6 C5 C4 121.3(8) . . ?
Cl8 C2S Cl7 109.6(5) . . ?
Cl8 C2S Cl6 109.8(5) . . ?
Cl7 C2S Cl6 109.2(5) . . ?
Cl13 C4S Cl12 110.7(4) . . ?
Cl13 C4S Cl14 110.3(4) . . ?
Cl12 C4S Cl14 110.6(4) . . ?
C15 C16 C17 122.4(8) . . ?
Cl11 C3S Cl9 110.7(4) . . ?
Cl11 C3S Cl10 110.7(4) . . ?
Cl9 C3S Cl10 109.9(4) . . ?
Cl3 C1S Cl4 109.5(14) . . ?
Cl3 C1S Cl5 107.5(15) . . ?
Cl4 C1S Cl5 108.5(14) . . ?
Cl5A C1SA Cl4A 114.8(12) . . ?
Cl5A C1SA Cl3A 114.1(12) . . ?
Cl4A C1SA Cl3A 111.4(11) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Pd1 Pd2 P3 -137.53(8) . . . . ?
P2 Pd1 Pd2 P3 -5.97(8) . . . . ?
S2 Pd1 Pd2 P3 40.11(8) . . . . ?
S1 Pd1 Pd2 P3 173.74(8) . . . . ?
P1 Pd1 Pd2 P4 7.52(8) . . . . ?
P2 Pd1 Pd2 P4 139.08(8) . . . . ?
S2 Pd1 Pd2 P4 -174.84(8) . . . . ?
S1 Pd1 Pd2 P4 -41.21(7) . . . . ?
P1 Pd1 Pd2 S2 -177.64(8) . . . . ?
P2 Pd1 Pd2 S2 -46.08(8) . . . . ?
S1 Pd1 Pd2 S2 133.63(7) . . . . ?
P1 Pd1 Pd2 S1 48.73(7) . . . . ?
P2 Pd1 Pd2 S1 -179.71(8) . . . . ?
S2 Pd1 Pd2 S1 -133.63(7) . . . . ?
P1 Pd1 S2 C2 116.4(7) . . . . ?
P2 Pd1 S2 C2 -118.4(3) . . . . ?
S1 Pd1 S2 C2 63.6(3) . . . . ?
Pd2 Pd1 S2 C2 95.9(3) . . . . ?
P1 Pd1 S2 Pd2 20.5(7) . . . . ?
P2 Pd1 S2 Pd2 145.74(6) . . . . ?
S1 Pd1 S2 Pd2 -32.27(5) . . . . ?
P3 Pd2 S2 C2 98.5(2) . . . . ?
P4 Pd2 S2 C2 -55.1(8) . . . . ?
S1 Pd2 S2 C2 -79.1(2) . . . . ?
Pd1 Pd2 S2 C2 -111.2(2) . . . . ?
P3 Pd2 S2 Pd1 -150.38(6) . . . . ?
P4 Pd2 S2 Pd1 56.1(7) . . . . ?
S1 Pd2 S2 Pd1 32.07(5) . . . . ?
P1 Pd1 S1 C1 120.1(2) . . . . ?
P2 Pd1 S1 C1 -93.2(9) . . . . ?
S2 Pd1 S1 C1 -64.1(2) . . . . ?
Pd2 Pd1 S1 C1 -96.4(2) . . . . ?
P1 Pd1 S1 Pd2 -143.53(5) . . . . ?
P2 Pd1 S1 Pd2 3.1(8) . . . . ?
S2 Pd1 S1 Pd2 32.22(5) . . . . ?
P3 Pd2 S1 C1 53.7(6) . . . . ?
P4 Pd2 S1 C1 -98.8(2) . . . . ?
S2 Pd2 S1 C1 79.2(2) . . . . ?
Pd1 Pd2 S1 C1 111.2(2) . . . . ?
P3 Pd2 S1 Pd1 -57.5(6) . . . . ?
P4 Pd2 S1 Pd1 149.95(5) . . . . ?
S2 Pd2 S1 Pd1 -31.97(5) . . . . ?
P1 Pd1 P2 C27 -88.5(2) . . . . ?
S2 Pd1 P2 C27 95.8(2) . . . . ?
S1 Pd1 P2 C27 124.8(8) . . . . ?
Pd2 Pd1 P2 C27 127.8(2) . . . . ?
P1 Pd1 P2 C33 152.1(2) . . . . ?
S2 Pd1 P2 C33 -23.5(2) . . . . ?
S1 Pd1 P2 C33 5.4(9) . . . . ?
Pd2 Pd1 P2 C33 8.4(2) . . . . ?
P1 Pd1 P2 C11 32.3(3) . . . . ?
S2 Pd1 P2 C11 -143.3(3) . . . . ?
S1 Pd1 P2 C11 -114.3(8) . . . . ?
Pd2 Pd1 P2 C11 -111.4(3) . . . . ?
P2 Pd1 P1 C15 89.9(2) . . . . ?
S2 Pd1 P1 C15 -144.9(6) . . . . ?
S1 Pd1 P1 C15 -92.4(2) . . . . ?
Pd2 Pd1 P1 C15 -125.9(2) . . . . ?
P2 Pd1 P1 C21 -151.3(2) . . . . ?
S2 Pd1 P1 C21 -26.0(7) . . . . ?
S1 Pd1 P1 C21 26.5(2) . . . . ?
Pd2 Pd1 P1 C21 -7.1(2) . . . . ?
P2 Pd1 P1 C9 -32.4(3) . . . . ?
S2 Pd1 P1 C9 92.9(7) . . . . ?
S1 Pd1 P1 C9 145.4(3) . . . . ?
Pd2 Pd1 P1 C9 111.8(3) . . . . ?
P3 Pd2 P4 C57 88.8(2) . . . . ?
S2 Pd2 P4 C57 -117.7(7) . . . . ?
S1 Pd2 P4 C57 -93.8(2) . . . . ?
Pd1 Pd2 P4 C57 -65.1(2) . . . . ?
P3 Pd2 P4 C14 -31.4(2) . . . . ?
S2 Pd2 P4 C14 122.1(7) . . . . ?
S1 Pd2 P4 C14 146.0(2) . . . . ?
Pd1 Pd2 P4 C14 174.8(2) . . . . ?
P3 Pd2 P4 C51 -152.2(2) . . . . ?
S2 Pd2 P4 C51 1.3(8) . . . . ?
S1 Pd2 P4 C51 25.2(2) . . . . ?
Pd1 Pd2 P4 C51 53.9(2) . . . . ?
P4 Pd2 P3 C39 151.5(2) . . . . ?
S2 Pd2 P3 C39 -26.4(2) . . . . ?
S1 Pd2 P3 C39 -1.0(7) . . . . ?
Pd1 Pd2 P3 C39 -54.3(2) . . . . ?
P4 Pd2 P3 C45 -87.9(2) . . . . ?
S2 Pd2 P3 C45 94.2(2) . . . . ?
S1 Pd2 P3 C45 119.6(6) . . . . ?
Pd1 Pd2 P3 C45 66.3(2) . . . . ?
P4 Pd2 P3 C12 32.9(2) . . . . ?
S2 Pd2 P3 C12 -145.0(2) . . . . ?
S1 Pd2 P3 C12 -119.6(6) . . . . ?
Pd1 Pd2 P3 C12 -172.9(2) . . . . ?
C33 P2 C27 C28 111.8(7) . . . . ?
C11 P2 C27 C28 -139.9(7) . . . . ?
Pd1 P2 C27 C28 -12.3(7) . . . . ?
C33 P2 C27 C32 -64.9(7) . . . . ?
C11 P2 C27 C32 43.3(7) . . . . ?
Pd1 P2 C27 C32 170.9(6) . . . . ?
C45 P3 C39 C40 159.0(5) . . . . ?
C12 P3 C39 C40 48.5(6) . . . . ?
Pd2 P3 C39 C40 -75.9(5) . . . . ?
C45 P3 C39 C44 -26.2(6) . . . . ?
C12 P3 C39 C44 -136.6(5) . . . . ?
Pd2 P3 C39 C44 98.9(5) . . . . ?
C39 P3 C12 C13 178.9(4) . . . . ?
C45 P3 C12 C13 67.6(5) . . . . ?
Pd2 P3 C12 C13 -58.2(5) . . . . ?
C57 P4 C14 C13 -69.8(5) . . . . ?
C51 P4 C14 C13 -179.8(4) . . . . ?
Pd2 P4 C14 C13 53.8(5) . . . . ?
C57 P4 C51 C52 -150.3(5) . . . . ?
C14 P4 C51 C52 -40.1(6) . . . . ?
Pd2 P4 C51 C52 87.1(5) . . . . ?
C57 P4 C51 C56 32.8(6) . . . . ?
C14 P4 C51 C56 142.9(5) . . . . ?
Pd2 P4 C51 C56 -89.9(5) . . . . ?
C56 C51 C52 C53 -2.0(10) . . . . ?
P4 C51 C52 C53 -179.0(6) . . . . ?
C33 C34 C35 C36 0.6(11) . . . . ?
C34 C35 C36 C37 0.6(11) . . . . ?
C52 C51 C56 C55 1.1(10) . . . . ?
P4 C51 C56 C55 178.1(5) . . . . ?
Pd1 S1 C1 C3 -13.2(6) . . . . ?
Pd2 S1 C1 C3 -101.7(5) . . . . ?
C53 C54 C55 C56 0.1(10) . . . . ?
C51 C56 C55 C54 -0.1(10) . . . . ?
C14 P4 C57 C58 -39.4(6) . . . . ?
C51 P4 C57 C58 69.8(6) . . . . ?
Pd2 P4 C57 C58 -165.5(5) . . . . ?
C14 P4 C57 C62 139.1(5) . . . . ?
C51 P4 C57 C62 -111.7(5) . . . . ?
Pd2 P4 C57 C62 12.9(6) . . . . ?
C62 C57 C58 C59 0.1(9) . . . . ?
P4 C57 C58 C59 178.5(5) . . . . ?
C58 C57 C62 C61 0.0(10) . . . . ?
P4 C57 C62 C61 -178.5(5) . . . . ?
C35 C34 C33 C38 -0.9(10) . . . . ?
C35 C34 C33 P2 179.1(5) . . . . ?
C27 P2 C33 C34 -6.6(6) . . . . ?
C11 P2 C33 C34 -116.9(6) . . . . ?
Pd1 P2 C33 C34 115.5(5) . . . . ?
C27 P2 C33 C38 173.4(5) . . . . ?
C11 P2 C33 C38 63.1(6) . . . . ?
Pd1 P2 C33 C38 -64.6(5) . . . . ?
C11 C10 C9 P1 -74.5(6) . . . . ?
C15 P1 C9 C10 -69.3(5) . . . . ?
C21 P1 C9 C10 -178.9(5) . . . . ?
Pd1 P1 C9 C10 55.7(5) . . . . ?
C35 C36 C37 C38 -1.4(11) . . . . ?
P3 C12 C13 C14 78.2(6) . . . . ?
P4 C14 C13 C12 -75.7(6) . . . . ?
C5 C4 C3 C8 0.0(10) . . . . ?
C2 C4 C3 C8 -177.4(6) . . . . ?
C5 C4 C3 C1 177.5(6) . . . . ?
C2 C4 C3 C1 0.1(10) . . . . ?
S1 C1 C3 C4 76.1(7) . . . . ?
S1 C1 C3 C8 -106.3(6) . . . . ?
C9 C10 C11 P2 74.1(6) . . . . ?
C27 P2 C11 C10 68.5(5) . . . . ?
C33 P2 C11 C10 179.2(5) . . . . ?
Pd1 P2 C11 C10 -55.1(5) . . . . ?
C57 C58 C59 C60 -0.6(10) . . . . ?
C58 C59 C60 C61 1.1(11) . . . . ?
C40 C39 C44 C43 -0.6(10) . . . . ?
P3 C39 C44 C43 -175.5(5) . . . . ?
C44 C39 C40 C41 0.6(10) . . . . ?
P3 C39 C40 C41 175.5(6) . . . . ?
C25 C26 C21 C22 -1.7(10) . . . . ?
C25 C26 C21 P1 178.9(5) . . . . ?
C15 P1 C21 C22 11.1(6) . . . . ?
C9 P1 C21 C22 121.7(6) . . . . ?
Pd1 P1 C21 C22 -111.4(5) . . . . ?
C15 P1 C21 C26 -169.5(5) . . . . ?
C9 P1 C21 C26 -58.9(6) . . . . ?
Pd1 P1 C21 C26 68.0(5) . . . . ?
C26 C21 C22 C23 2.2(10) . . . . ?
P1 C21 C22 C23 -178.4(6) . . . . ?
C39 P3 C45 C50 111.7(6) . . . . ?
C12 P3 C45 C50 -138.2(6) . . . . ?
Pd2 P3 C45 C50 -12.1(6) . . . . ?
C39 P3 C45 C46 -68.1(6) . . . . ?
C12 P3 C45 C46 42.0(6) . . . . ?
Pd2 P3 C45 C46 168.1(5) . . . . ?
C32 C27 C28 C29 -1.5(14) . . . . ?
P2 C27 C28 C29 -178.4(8) . . . . ?
C28 C27 C32 C31 1.1(13) . . . . ?
P2 C27 C32 C31 177.9(7) . . . . ?
C39 C40 C41 C42 0.4(12) . . . . ?
C59 C60 C61 C62 -1.0(11) . . . . ?
C57 C62 C61 C60 0.4(11) . . . . ?
C4 C3 C8 C7 1.4(10) . . . . ?
C1 C3 C8 C7 -176.3(6) . . . . ?
C21 C26 C25 C24 -0.5(10) . . . . ?
C46 C45 C50 C49 -1.2(10) . . . . ?
P3 C45 C50 C49 179.0(5) . . . . ?
C39 C44 C43 C42 -0.3(10) . . . . ?
C21 P1 C15 C16 -100.1(8) . . . . ?
C9 P1 C15 C16 152.4(8) . . . . ?
Pd1 P1 C15 C16 24.2(8) . . . . ?
C21 P1 C15 C20 75.0(8) . . . . ?
C9 P1 C15 C20 -32.5(8) . . . . ?
Pd1 P1 C15 C20 -160.6(7) . . . . ?
C5 C4 C2 S2 105.0(7) . . . . ?
C3 C4 C2 S2 -77.6(7) . . . . ?
Pd1 S2 C2 C4 15.8(6) . . . . ?
Pd2 S2 C2 C4 104.3(5) . . . . ?
C45 C50 C49 C48 0.1(11) . . . . ?
C50 C49 C48 C47 1.5(11) . . . . ?
C21 C22 C23 C24 -0.4(12) . . . . ?
C27 C28 C29 C30 0.5(17) . . . . ?
C27 C32 C31 C30 0.4(14) . . . . ?
C28 C29 C30 C31 1.0(16) . . . . ?
C32 C31 C30 C29 -1.5(15) . . . . ?
C55 C54 C53 C52 -1.1(11) . . . . ?
C51 C52 C53 C54 2.0(11) . . . . ?
C16 C15 C20 C19 -0.8(15) . . . . ?
P1 C15 C20 C19 -176.1(8) . . . . ?
C15 C20 C19 C18 -0.6(17) . . . . ?
C20 C19 C18 C17 2.5(18) . . . . ?
C16 C17 C18 C19 -3(2) . . . . ?
C49 C48 C47 C46 -2.0(11) . . . . ?
C5 C6 C7 C8 1.4(12) . . . . ?
C3 C8 C7 C6 -2.1(11) . . . . ?
C48 C47 C46 C45 1.0(11) . . . . ?
C50 C45 C46 C47 0.7(10) . . . . ?
P3 C45 C46 C47 -179.5(5) . . . . ?
C36 C37 C38 C33 1.1(11) . . . . ?
C34 C33 C38 C37 0.0(10) . . . . ?
P2 C33 C38 C37 -179.9(5) . . . . ?
C44 C43 C42 C41 1.2(11) . . . . ?
C40 C41 C42 C43 -1.3(12) . . . . ?
C22 C23 C24 C25 -1.9(12) . . . . ?
C26 C25 C24 C23 2.3(11) . . . . ?
C7 C6 C5 C4 0.0(11) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C2 C4 C5 C6 176.8(7) . . . . ?
C20 C15 C16 C17 0.3(17) . . . . ?
P1 C15 C16 C17 175.7(11) . . . . ?
C18 C17 C16 C15 2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.134

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_n12093[2b]X2
_database_code_depnum_ccdc_archive 'CCDC 1043220'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H66 Cl20 P4 Pd2 Se2'
_chemical_formula_weight         2086.81

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   18.668(4)
_cell_length_b                   17.724(4)
_cell_length_c                   24.914(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.11(3)
_cell_angle_gamma                90.00
_cell_volume                     8231(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4136
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   SAD-ABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35017
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.49
_reflns_number_total             18760
_reflns_number_gt                13101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1204P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00340(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18760
_refine_ls_number_parameters     920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Pd1 Pd 0.297823(19) 0.60402(2) 0.285071(14) 0.02323(12) Uani 1 1 d . . .
Pd2 Pd 0.141582(19) 0.51561(2) 0.277769(15) 0.02414(12) Uani 1 1 d . . .
Se1 Se 0.17822(3) 0.64278(3) 0.31231(2) 0.02597(14) Uani 1 1 d . . .
Se2 Se 0.23350(3) 0.53620(3) 0.21083(2) 0.02607(14) Uani 1 1 d . . .
P1 P 0.34817(7) 0.65851(8) 0.36206(5) 0.0266(3) Uani 1 1 d . . .
P2 P 0.40609(7) 0.55917(8) 0.25823(5) 0.0262(3) Uani 1 1 d . . .
P3 P 0.11463(7) 0.39929(8) 0.24196(5) 0.0261(3) Uani 1 1 d . . .
P4 P 0.05947(7) 0.50457(8) 0.34257(5) 0.0261(3) Uani 1 1 d . . .
C1 C 0.1282(3) 0.7049(3) 0.2537(2) 0.0321(12) Uani 1 1 d . . .
H1A H 0.0906 0.6735 0.2352 0.038 Uiso 1 1 calc R . .
H1B H 0.1040 0.7479 0.2705 0.038 Uiso 1 1 calc R . .
C1S C 0.3431(4) 0.5698(4) 0.0021(3) 0.0605(19) Uani 1 1 d . . .
H1S H 0.3269 0.5943 -0.0326 0.073 Uiso 1 1 calc R . .
C2 C 0.1740(3) 0.6088(3) 0.1654(2) 0.0329(12) Uani 1 1 d . . .
H2A H 0.1753 0.5934 0.1273 0.039 Uiso 1 1 calc R . .
H2B H 0.1236 0.6055 0.1757 0.039 Uiso 1 1 calc R . .
C2S C -0.2414(5) 0.6005(4) 0.3036(3) 0.067(2) Uani 1 1 d . . .
H2S H -0.1992 0.6274 0.2895 0.080 Uiso 1 1 calc R A 1
C3 C 0.1761(3) 0.7351(3) 0.2125(2) 0.0319(12) Uani 1 1 d . . .
C3S C 0.1386(4) -0.0328(4) 0.3787(3) 0.0553(18) Uani 1 1 d . . .
H3S H 0.1047 -0.0036 0.3541 0.066 Uiso 1 1 calc R B 1
C4 C 0.1984(3) 0.6887(3) 0.1707(2) 0.0305(12) Uani 1 1 d . . .
C4S C 0.0028(4) 0.1831(4) 0.4173(3) 0.061(2) Uani 1 1 d . . .
H4S H 0.0040 0.1532 0.3833 0.073 Uiso 1 1 calc R . .
C5 C 0.2415(3) 0.7191(3) 0.1325(2) 0.0363(13) Uani 1 1 d . . .
H5 H 0.2571 0.6878 0.1045 0.044 Uiso 1 1 calc R . .
C5S C 0.6325(3) 0.7629(4) 0.0113(3) 0.0494(16) Uani 1 1 d . . .
H5S H 0.6241 0.8023 0.0391 0.059 Uiso 1 1 calc R . .
C6 C 0.2621(3) 0.7935(4) 0.1345(2) 0.0455(15) Uani 1 1 d . . .
H6 H 0.2915 0.8134 0.1079 0.055 Uiso 1 1 calc R . .
C6S C 0.5655(3) 0.4350(3) 0.4352(2) 0.0385(13) Uani 1 1 d . . .
H6S H 0.5132 0.4393 0.4246 0.046 Uiso 1 1 calc R . .
C7 C 0.2397(3) 0.8396(4) 0.1753(3) 0.0434(15) Uani 1 1 d . . .
H7 H 0.2529 0.8913 0.1764 0.052 Uiso 1 1 calc R . .
C8 C 0.1981(3) 0.8097(3) 0.2142(2) 0.0377(13) Uani 1 1 d . . .
H8 H 0.1843 0.8411 0.2428 0.045 Uiso 1 1 calc R . .
C9 C 0.4310(3) 0.6151(3) 0.3902(2) 0.0296(11) Uani 1 1 d . . .
H9A H 0.4500 0.6459 0.4209 0.036 Uiso 1 1 calc R . .
H9B H 0.4197 0.5644 0.4041 0.036 Uiso 1 1 calc R . .
C10 C 0.4892(3) 0.6075(3) 0.3495(2) 0.0311(12) Uani 1 1 d . . .
H10A H 0.4914 0.6547 0.3285 0.037 Uiso 1 1 calc R . .
H10B H 0.5363 0.6005 0.3691 0.037 Uiso 1 1 calc R . .
C11 C 0.4755(3) 0.5415(3) 0.3112(2) 0.0305(11) Uani 1 1 d . . .
H11A H 0.4614 0.4970 0.3322 0.037 Uiso 1 1 calc R . .
H11B H 0.5208 0.5289 0.2943 0.037 Uiso 1 1 calc R . .
C12 C 0.0199(3) 0.3746(3) 0.2433(2) 0.0314(12) Uani 1 1 d . . .
H12A H -0.0088 0.4120 0.2219 0.038 Uiso 1 1 calc R . .
H12B H 0.0122 0.3246 0.2263 0.038 Uiso 1 1 calc R . .
C13 C -0.0068(3) 0.3723(3) 0.3005(2) 0.0323(12) Uani 1 1 d . . .
H13A H 0.0297 0.3469 0.3245 0.039 Uiso 1 1 calc R . .
H13B H -0.0513 0.3419 0.3003 0.039 Uiso 1 1 calc R . .
C14 C -0.0218(3) 0.4511(3) 0.3231(2) 0.0333(12) Uani 1 1 d . . .
H14A H -0.0510 0.4456 0.3549 0.040 Uiso 1 1 calc R . .
H14B H -0.0505 0.4802 0.2957 0.040 Uiso 1 1 calc R . .
C15 C 0.3711(3) 0.7575(3) 0.3524(2) 0.0327(12) Uani 1 1 d . . .
C16 C 0.3453(4) 0.7955(4) 0.3079(3) 0.0527(17) Uani 1 1 d . . .
H16 H 0.3154 0.7707 0.2814 0.063 Uiso 1 1 calc R . .
C17 C 0.3634(5) 0.8712(4) 0.3017(4) 0.078(3) Uani 1 1 d . . .
H17 H 0.3462 0.8975 0.2703 0.094 Uiso 1 1 calc R . .
C18 C 0.4059(5) 0.9091(5) 0.3402(4) 0.071(2) Uani 1 1 d . . .
H18 H 0.4173 0.9609 0.3359 0.086 Uiso 1 1 calc R . .
C19 C 0.4306(4) 0.8707(4) 0.3840(3) 0.0540(18) Uani 1 1 d . . .
H19 H 0.4597 0.8961 0.4108 0.065 Uiso 1 1 calc R . .
C20 C 0.4146(3) 0.7951(4) 0.3909(2) 0.0432(14) Uani 1 1 d . . .
H20 H 0.4333 0.7690 0.4219 0.052 Uiso 1 1 calc R . .
C21 C 0.2901(3) 0.6576(3) 0.4186(2) 0.0310(12) Uani 1 1 d . . .
C22 C 0.2605(3) 0.7238(4) 0.4388(2) 0.0399(14) Uani 1 1 d . . .
H22 H 0.2698 0.7710 0.4225 0.048 Uiso 1 1 calc R . .
C23 C 0.2179(3) 0.7204(4) 0.4824(2) 0.0463(16) Uani 1 1 d . . .
H23 H 0.1971 0.7652 0.4956 0.056 Uiso 1 1 calc R . .
C24 C 0.2054(3) 0.6523(4) 0.5068(2) 0.0471(17) Uani 1 1 d . . .
H24 H 0.1773 0.6507 0.5374 0.057 Uiso 1 1 calc R . .
C25 C 0.2337(3) 0.5860(4) 0.4870(2) 0.0452(15) Uani 1 1 d . . .
H25 H 0.2242 0.5391 0.5037 0.054 Uiso 1 1 calc R . .
C26 C 0.2759(3) 0.5886(4) 0.4427(2) 0.0370(13) Uani 1 1 d . . .
H26 H 0.2950 0.5433 0.4289 0.044 Uiso 1 1 calc R . .
C27 C 0.4471(3) 0.6277(3) 0.2145(2) 0.0292(11) Uani 1 1 d . . .
C28 C 0.4134(3) 0.6927(4) 0.1995(2) 0.0448(15) Uani 1 1 d . . .
H28 H 0.3662 0.7017 0.2104 0.054 Uiso 1 1 calc R . .
C29 C 0.4459(3) 0.7460(4) 0.1686(3) 0.0536(18) Uani 1 1 d . . .
H29 H 0.4213 0.7915 0.1593 0.064 Uiso 1 1 calc R . .
C30 C 0.5138(3) 0.7337(4) 0.1513(2) 0.0434(15) Uani 1 1 d . . .
H30 H 0.5364 0.7703 0.1301 0.052 Uiso 1 1 calc R . .
C31 C 0.5480(4) 0.6680(4) 0.1654(3) 0.0576(19) Uani 1 1 d . . .
H31 H 0.5945 0.6586 0.1533 0.069 Uiso 1 1 calc R . .
C32 C 0.5163(3) 0.6151(4) 0.1967(3) 0.0527(18) Uani 1 1 d . . .
H32 H 0.5411 0.5699 0.2063 0.063 Uiso 1 1 calc R . .
C33 C 0.4039(3) 0.4703(3) 0.2207(2) 0.0285(11) Uani 1 1 d . . .
C34 C 0.3925(3) 0.4708(3) 0.1648(2) 0.0364(13) Uani 1 1 d . . .
H34 H 0.3869 0.5172 0.1461 0.044 Uiso 1 1 calc R . .
C35 C 0.3896(3) 0.4036(4) 0.1371(2) 0.0408(14) Uani 1 1 d . . .
H35 H 0.3821 0.4039 0.0991 0.049 Uiso 1 1 calc R . .
C36 C 0.3975(3) 0.3364(4) 0.1639(2) 0.0430(14) Uani 1 1 d . . .
H36 H 0.3969 0.2905 0.1442 0.052 Uiso 1 1 calc R . .
C37 C 0.4063(3) 0.3348(3) 0.2193(2) 0.0433(14) Uani 1 1 d . . .
H37 H 0.4104 0.2880 0.2377 0.052 Uiso 1 1 calc R . .
C38 C 0.4091(3) 0.4022(3) 0.2479(2) 0.0394(14) Uani 1 1 d . . .
H38 H 0.4146 0.4015 0.2860 0.047 Uiso 1 1 calc R . .
C39 C 0.1332(3) 0.3924(3) 0.1708(2) 0.0297(11) Uani 1 1 d . . .
C40 C 0.0933(3) 0.4342(3) 0.1331(2) 0.0331(12) Uani 1 1 d . . .
H40 H 0.0558 0.4657 0.1443 0.040 Uiso 1 1 calc R . .
C41 C 0.1073(3) 0.4309(3) 0.0793(2) 0.0375(13) Uani 1 1 d . . .
H41 H 0.0791 0.4593 0.0537 0.045 Uiso 1 1 calc R . .
C42 C 0.1624(3) 0.3862(3) 0.0631(2) 0.0398(14) Uani 1 1 d . . .
H42 H 0.1721 0.3839 0.0261 0.048 Uiso 1 1 calc R . .
C43 C 0.2041(3) 0.3443(3) 0.1003(2) 0.0390(14) Uani 1 1 d . . .
H43 H 0.2421 0.3136 0.0888 0.047 Uiso 1 1 calc R . .
C44 C 0.1897(3) 0.3476(3) 0.1542(2) 0.0326(12) Uani 1 1 d . . .
H44 H 0.2182 0.3196 0.1799 0.039 Uiso 1 1 calc R . .
C45 C 0.1640(3) 0.3217(3) 0.2753(2) 0.0278(11) Uani 1 1 d . . .
C46 C 0.1334(3) 0.2508(3) 0.2814(2) 0.0310(12) Uani 1 1 d . . .
H46 H 0.0855 0.2418 0.2679 0.037 Uiso 1 1 calc R . .
C47 C 0.1721(3) 0.1938(3) 0.3069(2) 0.0382(13) Uani 1 1 d . . .
H47 H 0.1508 0.1456 0.3112 0.046 Uiso 1 1 calc R . .
C48 C 0.2424(3) 0.2069(3) 0.3262(2) 0.0370(13) Uani 1 1 d . . .
H48 H 0.2694 0.1674 0.3434 0.044 Uiso 1 1 calc R . .
C49 C 0.2728(3) 0.2771(3) 0.3204(2) 0.0377(13) Uani 1 1 d . . .
H49 H 0.3206 0.2862 0.3339 0.045 Uiso 1 1 calc R . .
C50 C 0.2341(3) 0.3342(3) 0.2950(2) 0.0325(12) Uani 1 1 d . . .
H50 H 0.2554 0.3824 0.2909 0.039 Uiso 1 1 calc R . .
C51 C 0.0253(3) 0.5942(3) 0.3661(2) 0.0286(11) Uani 1 1 d . . .
C52 C -0.0318(3) 0.6301(3) 0.3382(2) 0.0372(13) Uani 1 1 d . . .
H52 H -0.0540 0.6074 0.3070 0.045 Uiso 1 1 calc R . .
C53 C -0.0555(3) 0.6982(4) 0.3559(3) 0.0450(15) Uani 1 1 d . . .
H53 H -0.0947 0.7222 0.3369 0.054 Uiso 1 1 calc R . .
C54 C -0.0239(3) 0.7326(3) 0.4006(3) 0.0442(15) Uani 1 1 d . . .
H54 H -0.0420 0.7794 0.4127 0.053 Uiso 1 1 calc R . .
C55 C 0.0335(3) 0.6995(3) 0.4278(2) 0.0398(14) Uani 1 1 d . . .
H55 H 0.0567 0.7240 0.4578 0.048 Uiso 1 1 calc R . .
C56 C 0.0575(3) 0.6293(3) 0.4108(2) 0.0332(12) Uani 1 1 d . . .
H56 H 0.0964 0.6054 0.4302 0.040 Uiso 1 1 calc R . .
C57 C 0.0983(3) 0.4571(3) 0.4021(2) 0.0286(11) Uani 1 1 d . . .
C58 C 0.0583(3) 0.4458(3) 0.4477(2) 0.0368(13) Uani 1 1 d . . .
H58 H 0.0101 0.4629 0.4480 0.044 Uiso 1 1 calc R . .
C59 C 0.0897(3) 0.4094(4) 0.4921(2) 0.0430(15) Uani 1 1 d . . .
H59 H 0.0629 0.4017 0.5230 0.052 Uiso 1 1 calc R . .
C60 C 0.1595(3) 0.3844(3) 0.4919(2) 0.0429(14) Uani 1 1 d . . .
H60 H 0.1803 0.3590 0.5224 0.051 Uiso 1 1 calc R . .
C61 C 0.1992(3) 0.3959(3) 0.4480(2) 0.0403(14) Uani 1 1 d . . .
H61 H 0.2474 0.3789 0.4482 0.048 Uiso 1 1 calc R . .
C62 C 0.1687(3) 0.4323(3) 0.4035(2) 0.0334(12) Uani 1 1 d . . .
H62 H 0.1966 0.4405 0.3732 0.040 Uiso 1 1 calc R . .
Cl01 Cl 0.61403(7) 0.59265(7) 0.60234(5) 0.0288(3) Uani 1 1 d . . .
Cl1 Cl 0.26777(14) 0.54248(18) 0.03562(10) 0.1073(10) Uani 1 1 d . . .
Cl02 Cl -0.01520(7) 0.57171(8) 0.20141(5) 0.0311(3) Uani 1 1 d . . .
Cl2 Cl 0.39354(17) 0.49036(14) -0.01182(10) 0.0995(9) Uani 1 1 d . . .
Cl3 Cl 0.39207(12) 0.63504(14) 0.04118(9) 0.0818(7) Uani 1 1 d . . .
Cl4 Cl -0.2128(4) 0.5581(4) 0.3663(4) 0.0612(16) Uani 0.50 1 d P C 1
Cl5 Cl -0.2694(6) 0.5336(5) 0.2566(3) 0.138(5) Uani 0.50 1 d P C 1
Cl6 Cl -0.3060(4) 0.6650(4) 0.3125(3) 0.093(2) Uani 0.50 1 d P C 1
Cl7 Cl 0.0979(4) -0.0569(8) 0.4377(3) 0.182(5) Uani 0.50 1 d P D 1
Cl8 Cl 0.1597(5) -0.1116(4) 0.3514(3) 0.132(3) Uani 0.50 1 d P D 1
Cl9 Cl 0.2163(5) 0.0215(4) 0.3963(3) 0.124(4) Uani 0.50 1 d P D 1
Cl4A Cl -0.2187(8) 0.5741(9) 0.3694(5) 0.172(6) Uani 0.50 1 d P C 2
Cl5A Cl -0.2230(4) 0.5272(5) 0.2628(3) 0.097(3) Uani 0.50 1 d P C 2
Cl6A Cl -0.3307(4) 0.6269(6) 0.2974(5) 0.171(6) Uani 0.50 1 d P C 2
Cl7A Cl 0.1029(4) -0.0023(3) 0.4362(2) 0.0827(19) Uani 0.50 1 d P D 2
Cl8A Cl 0.1149(4) -0.1321(3) 0.3765(3) 0.108(2) Uani 0.50 1 d P D 2
Cl9A Cl 0.2272(4) -0.0282(9) 0.3714(4) 0.223(8) Uani 0.50 1 d P D 2
Cl10 Cl -0.03218(18) 0.12585(14) 0.46868(11) 0.1070(9) Uani 1 1 d . . .
Cl11 Cl 0.08848(10) 0.21710(15) 0.43472(9) 0.0807(7) Uani 1 1 d . . .
Cl12 Cl -0.05688(10) 0.25779(14) 0.40772(8) 0.0741(6) Uani 1 1 d . . .
Cl13 Cl 0.55615(9) 0.70597(12) 0.00333(9) 0.0710(6) Uani 1 1 d . . .
Cl14 Cl 0.65218(12) 0.80763(11) -0.04891(7) 0.0654(5) Uani 1 1 d . . .
Cl15 Cl 0.70685(9) 0.70700(11) 0.03350(7) 0.0596(5) Uani 1 1 d . . .
Cl16 Cl 0.61528(9) 0.44852(10) 0.37719(6) 0.0494(4) Uani 1 1 d . . .
Cl17 Cl 0.58843(8) 0.50534(9) 0.48287(7) 0.0470(4) Uani 1 1 d . . .
Cl18 Cl 0.58257(9) 0.34465(9) 0.46185(6) 0.0466(4) Uani 1 1 d . . .


_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
Pd1 P1 2.3023(15) . ?
Pd1 P2 2.3044(14) . ?
Pd1 Se2 2.4632(8) . ?
Pd1 Se1 2.4661(8) . ?
Pd2 P3 2.2914(14) . ?
Pd2 P4 2.2940(14) . ?
Pd2 Se2 2.4838(9) . ?
Pd2 Se1 2.4951(8) . ?
Se1 C1 2.018(5) . ?
Se2 C2 2.007(5) . ?
P1 C21 1.824(5) . ?
P1 C15 1.826(6) . ?
P1 C9 1.832(5) . ?
P2 C11 1.825(5) . ?
P2 C27 1.827(5) . ?
P2 C33 1.830(5) . ?
P3 C12 1.824(5) . ?
P3 C45 1.831(6) . ?
P3 C39 1.830(5) . ?
P4 C57 1.820(5) . ?
P4 C51 1.821(5) . ?
P4 C14 1.832(5) . ?
C1 C3 1.495(7) . ?
C1S Cl3 1.739(8) . ?
C1S Cl1 1.743(7) . ?
C1S Cl2 1.740(8) . ?
C2 C4 1.492(8) . ?
C2S Cl6 1.684(11) . ?
C2S Cl5A 1.695(11) . ?
C2S Cl5 1.728(11) . ?
C2S Cl4A 1.735(15) . ?
C2S Cl6A 1.730(12) . ?
C2S Cl4 1.791(12) . ?
C3 C8 1.385(8) . ?
C3 C4 1.409(8) . ?
C3S Cl8 1.611(10) . ?
C3S Cl9A 1.677(10) . ?
C3S Cl7A 1.702(9) . ?
C3S Cl7 1.745(10) . ?
C3S Cl9 1.777(10) . ?
C3S Cl8A 1.814(10) . ?
C4 C5 1.387(7) . ?
C4S Cl12 1.739(8) . ?
C4S Cl11 1.742(7) . ?
C4S Cl10 1.785(8) . ?
C5 C6 1.375(9) . ?
C5S Cl13 1.749(7) . ?
C5S Cl14 1.754(7) . ?
C5S Cl15 1.770(7) . ?
C6 C7 1.385(9) . ?
C6S Cl18 1.757(6) . ?
C6S Cl17 1.759(6) . ?
C6S Cl16 1.775(6) . ?
C7 C8 1.380(8) . ?
C9 C10 1.531(7) . ?
C10 C11 1.523(8) . ?
C12 C13 1.535(7) . ?
C13 C14 1.538(7) . ?
C15 C16 1.364(8) . ?
C15 C20 1.392(8) . ?
C16 C17 1.394(9) . ?
C17 C18 1.386(11) . ?
C18 C19 1.345(11) . ?
C19 C20 1.386(9) . ?
C21 C26 1.395(8) . ?
C21 C22 1.401(8) . ?
C22 C23 1.383(8) . ?
C23 C24 1.376(9) . ?
C24 C25 1.390(9) . ?
C25 C26 1.391(8) . ?
C27 C28 1.356(8) . ?
C27 C32 1.405(8) . ?
C28 C29 1.379(8) . ?
C29 C30 1.379(9) . ?
C30 C31 1.365(9) . ?
C31 C32 1.373(9) . ?
C33 C38 1.385(8) . ?
C33 C34 1.397(7) . ?
C34 C35 1.375(8) . ?
C35 C36 1.369(9) . ?
C36 C37 1.381(8) . ?
C37 C38 1.390(8) . ?
C39 C40 1.382(8) . ?
C39 C44 1.401(7) . ?
C40 C41 1.379(8) . ?
C41 C42 1.376(8) . ?
C42 C43 1.392(8) . ?
C43 C44 1.385(7) . ?
C45 C50 1.389(7) . ?
C45 C46 1.391(7) . ?
C46 C47 1.377(8) . ?
C47 C48 1.394(8) . ?
C48 C49 1.380(8) . ?
C49 C50 1.377(8) . ?
C51 C56 1.383(8) . ?
C51 C52 1.395(7) . ?
C52 C53 1.366(8) . ?
C53 C54 1.375(9) . ?
C54 C55 1.369(8) . ?
C55 C56 1.394(8) . ?
C57 C62 1.386(7) . ?
C57 C58 1.408(7) . ?
C58 C59 1.382(8) . ?
C59 C60 1.377(8) . ?
C60 C61 1.370(8) . ?
C61 C62 1.377(8) . ?

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
P1 Pd1 P2 93.53(5) . . ?
P1 Pd1 Se2 172.21(4) . . ?
P2 Pd1 Se2 90.76(4) . . ?
P1 Pd1 Se1 89.35(4) . . ?
P2 Pd1 Se1 175.79(4) . . ?
Se2 Pd1 Se1 86.03(3) . . ?
P3 Pd2 P4 93.23(5) . . ?
P3 Pd2 Se2 90.91(4) . . ?
P4 Pd2 Se2 175.83(4) . . ?
P3 Pd2 Se1 175.86(4) . . ?
P4 Pd2 Se1 90.89(4) . . ?
Se2 Pd2 Se1 84.97(2) . . ?
C1 Se1 Pd1 110.06(15) . . ?
C1 Se1 Pd2 97.82(16) . . ?
Pd1 Se1 Pd2 83.61(2) . . ?
C2 Se2 Pd1 110.04(16) . . ?
C2 Se2 Pd2 95.24(16) . . ?
Pd1 Se2 Pd2 83.91(2) . . ?
C21 P1 C15 105.3(2) . . ?
C21 P1 C9 103.1(2) . . ?
C15 P1 C9 104.8(3) . . ?
C21 P1 Pd1 114.01(18) . . ?
C15 P1 Pd1 112.46(19) . . ?
C9 P1 Pd1 116.13(18) . . ?
C11 P2 C27 103.9(2) . . ?
C11 P2 C33 102.5(2) . . ?
C27 P2 C33 105.4(2) . . ?
C11 P2 Pd1 116.66(17) . . ?
C27 P2 Pd1 110.26(17) . . ?
C33 P2 Pd1 116.68(17) . . ?
C12 P3 C45 106.0(2) . . ?
C12 P3 C39 103.7(2) . . ?
C45 P3 C39 105.9(2) . . ?
C12 P3 Pd2 113.65(19) . . ?
C45 P3 Pd2 113.88(17) . . ?
C39 P3 Pd2 112.84(17) . . ?
C57 P4 C51 105.7(2) . . ?
C57 P4 C14 105.3(2) . . ?
C51 P4 C14 103.7(2) . . ?
C57 P4 Pd2 111.16(17) . . ?
C51 P4 Pd2 114.30(16) . . ?
C14 P4 Pd2 115.71(18) . . ?
C3 C1 Se1 114.9(3) . . ?
Cl3 C1S Cl1 109.3(4) . . ?
Cl3 C1S Cl2 112.1(5) . . ?
Cl1 C1S Cl2 109.3(4) . . ?
C4 C2 Se2 113.7(3) . . ?
Cl6 C2S Cl5A 140.2(7) . . ?
Cl6 C2S Cl5 111.2(7) . . ?
Cl5A C2S Cl5 29.8(4) . . ?
Cl6 C2S Cl4A 101.5(7) . . ?
Cl5A C2S Cl4A 108.2(8) . . ?
Cl5 C2S Cl4A 120.3(8) . . ?
Cl6 C2S Cl6A 30.2(4) . . ?
Cl5A C2S Cl6A 112.3(7) . . ?
Cl5 C2S Cl6A 82.6(7) . . ?
Cl4A C2S Cl6A 110.0(8) . . ?
Cl6 C2S Cl4 110.6(5) . . ?
Cl5A C2S Cl4 98.1(6) . . ?
Cl5 C2S Cl4 111.6(6) . . ?
Cl4A C2S Cl4 10.1(7) . . ?
Cl6A C2S Cl4 115.6(6) . . ?
C8 C3 C4 118.7(5) . . ?
C8 C3 C1 120.6(5) . . ?
C4 C3 C1 120.7(5) . . ?
Cl8 C3S Cl9A 74.4(7) . . ?
Cl8 C3S Cl7A 138.3(6) . . ?
Cl9A C3S Cl7A 120.5(7) . . ?
Cl8 C3S Cl7 105.7(7) . . ?
Cl9A C3S Cl7 125.5(6) . . ?
Cl7A C3S Cl7 32.8(5) . . ?
Cl8 C3S Cl9 111.0(6) . . ?
Cl9A C3S Cl9 37.1(6) . . ?
Cl7A C3S Cl9 88.3(5) . . ?
Cl7 C3S Cl9 108.2(6) . . ?
Cl8 C3S Cl8A 38.0(4) . . ?
Cl9A C3S Cl8A 106.5(7) . . ?
Cl7A C3S Cl8A 103.1(5) . . ?
Cl7 C3S Cl8A 70.8(6) . . ?
Cl9 C3S Cl8A 136.7(5) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 C2 119.6(5) . . ?
C3 C4 C2 121.2(5) . . ?
Cl12 C4S Cl11 110.1(4) . . ?
Cl12 C4S Cl10 105.9(4) . . ?
Cl11 C4S Cl10 112.6(4) . . ?
C6 C5 C4 121.3(6) . . ?
Cl13 C5S Cl14 111.7(4) . . ?
Cl13 C5S Cl15 109.4(4) . . ?
Cl14 C5S Cl15 108.8(3) . . ?
C5 C6 C7 119.8(5) . . ?
Cl18 C6S Cl17 111.0(3) . . ?
Cl18 C6S Cl16 109.8(3) . . ?
Cl17 C6S Cl16 109.6(3) . . ?
C8 C7 C6 119.6(6) . . ?
C7 C8 C3 121.5(6) . . ?
C10 C9 P1 113.5(4) . . ?
C11 C10 C9 112.4(4) . . ?
C10 C11 P2 114.2(4) . . ?
C13 C12 P3 112.8(4) . . ?
C12 C13 C14 113.0(5) . . ?
C13 C14 P4 113.7(4) . . ?
C16 C15 C20 119.4(6) . . ?
C16 C15 P1 120.4(5) . . ?
C20 C15 P1 120.1(4) . . ?
C15 C16 C17 119.2(7) . . ?
C18 C17 C16 121.5(7) . . ?
C19 C18 C17 118.4(7) . . ?
C18 C19 C20 121.5(7) . . ?
C19 C20 C15 119.9(6) . . ?
C26 C21 C22 119.5(5) . . ?
C26 C21 P1 118.4(4) . . ?
C22 C21 P1 122.2(4) . . ?
C23 C22 C21 120.0(6) . . ?
C24 C23 C22 120.2(6) . . ?
C23 C24 C25 120.6(6) . . ?
C24 C25 C26 119.7(6) . . ?
C25 C26 C21 120.0(6) . . ?
C28 C27 C32 117.9(5) . . ?
C28 C27 P2 121.8(4) . . ?
C32 C27 P2 120.3(4) . . ?
C27 C28 C29 121.7(5) . . ?
C30 C29 C28 120.3(6) . . ?
C31 C30 C29 118.6(6) . . ?
C30 C31 C32 121.2(6) . . ?
C31 C32 C27 120.2(6) . . ?
C38 C33 C34 119.7(5) . . ?
C38 C33 P2 120.1(4) . . ?
C34 C33 P2 120.1(4) . . ?
C35 C34 C33 119.6(6) . . ?
C36 C35 C34 120.6(6) . . ?
C35 C36 C37 120.5(6) . . ?
C36 C37 C38 119.7(6) . . ?
C37 C38 C33 119.9(5) . . ?
C40 C39 C44 119.3(5) . . ?
C40 C39 P3 120.0(4) . . ?
C44 C39 P3 120.6(4) . . ?
C41 C40 C39 120.9(5) . . ?
C42 C41 C40 119.6(5) . . ?
C41 C42 C43 120.7(5) . . ?
C44 C43 C42 119.5(5) . . ?
C43 C44 C39 120.0(5) . . ?
C50 C45 C46 119.4(5) . . ?
C50 C45 P3 118.8(4) . . ?
C46 C45 P3 121.9(4) . . ?
C47 C46 C45 120.3(5) . . ?
C46 C47 C48 119.9(5) . . ?
C49 C48 C47 119.9(5) . . ?
C50 C49 C48 120.2(5) . . ?
C49 C50 C45 120.4(5) . . ?
C56 C51 C52 118.8(5) . . ?
C56 C51 P4 120.5(4) . . ?
C52 C51 P4 120.6(4) . . ?
C53 C52 C51 119.7(6) . . ?
C52 C53 C54 121.4(6) . . ?
C55 C54 C53 120.0(6) . . ?
C54 C55 C56 119.2(6) . . ?
C51 C56 C55 120.8(5) . . ?
C62 C57 C58 118.5(5) . . ?
C62 C57 P4 120.2(4) . . ?
C58 C57 P4 121.3(4) . . ?
C59 C58 C57 119.6(5) . . ?
C60 C59 C58 120.4(5) . . ?
C61 C60 C59 120.6(6) . . ?
C60 C61 C62 119.6(5) . . ?
C61 C62 C57 121.2(5) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Pd1 Se1 C1 124.36(18) . . . . ?
P2 Pd1 Se1 C1 -102.3(6) . . . . ?
Se2 Pd1 Se1 C1 -61.92(17) . . . . ?
P1 Pd1 Se1 Pd2 -139.62(4) . . . . ?
P2 Pd1 Se1 Pd2 -6.3(5) . . . . ?
Se2 Pd1 Se1 Pd2 34.10(2) . . . . ?
P3 Pd2 Se1 C1 82.3(6) . . . . ?
P4 Pd2 Se1 C1 -104.82(15) . . . . ?
Se2 Pd2 Se1 C1 75.62(15) . . . . ?
P3 Pd2 Se1 Pd1 -27.2(6) . . . . ?
P4 Pd2 Se1 Pd1 145.72(4) . . . . ?
Se2 Pd2 Se1 Pd1 -33.84(2) . . . . ?
P1 Pd1 Se2 C2 112.9(3) . . . . ?
P2 Pd1 Se2 C2 -123.61(17) . . . . ?
Se1 Pd1 Se2 C2 59.11(17) . . . . ?
P1 Pd1 Se2 Pd2 19.5(3) . . . . ?
P2 Pd1 Se2 Pd2 143.02(4) . . . . ?
Se1 Pd1 Se2 Pd2 -34.26(2) . . . . ?
P3 Pd2 Se2 C2 104.69(16) . . . . ?
P4 Pd2 Se2 C2 -81.8(6) . . . . ?
Se1 Pd2 Se2 C2 -75.79(16) . . . . ?
P3 Pd2 Se2 Pd1 -145.66(4) . . . . ?
P4 Pd2 Se2 Pd1 27.8(6) . . . . ?
Se1 Pd2 Se2 Pd1 33.862(19) . . . . ?
P2 Pd1 P1 C21 -146.9(2) . . . . ?
Se2 Pd1 P1 C21 -23.5(4) . . . . ?
Se1 Pd1 P1 C21 30.1(2) . . . . ?
P2 Pd1 P1 C15 93.37(18) . . . . ?
Se2 Pd1 P1 C15 -143.3(3) . . . . ?
Se1 Pd1 P1 C15 -89.70(18) . . . . ?
P2 Pd1 P1 C9 -27.3(2) . . . . ?
Se2 Pd1 P1 C9 96.1(3) . . . . ?
Se1 Pd1 P1 C9 149.65(19) . . . . ?
P1 Pd1 P2 C11 26.3(2) . . . . ?
Se2 Pd1 P2 C11 -147.2(2) . . . . ?
Se1 Pd1 P2 C11 -106.9(5) . . . . ?
P1 Pd1 P2 C27 -91.90(19) . . . . ?
Se2 Pd1 P2 C27 94.59(19) . . . . ?
Se1 Pd1 P2 C27 134.9(5) . . . . ?
P1 Pd1 P2 C33 147.9(2) . . . . ?
Se2 Pd1 P2 C33 -25.60(19) . . . . ?
Se1 Pd1 P2 C33 14.7(6) . . . . ?
P4 Pd2 P3 C12 35.8(2) . . . . ?
Se2 Pd2 P3 C12 -144.7(2) . . . . ?
Se1 Pd2 P3 C12 -151.3(5) . . . . ?
P4 Pd2 P3 C45 -85.78(18) . . . . ?
Se2 Pd2 P3 C45 93.75(17) . . . . ?
Se1 Pd2 P3 C45 87.1(6) . . . . ?
P4 Pd2 P3 C39 153.52(19) . . . . ?
Se2 Pd2 P3 C39 -26.96(19) . . . . ?
Se1 Pd2 P3 C39 -33.6(6) . . . . ?
P3 Pd2 P4 C57 86.95(19) . . . . ?
Se2 Pd2 P4 C57 -86.5(6) . . . . ?
Se1 Pd2 P4 C57 -92.54(19) . . . . ?
P3 Pd2 P4 C51 -153.5(2) . . . . ?
Se2 Pd2 P4 C51 33.1(6) . . . . ?
Se1 Pd2 P4 C51 27.06(19) . . . . ?
P3 Pd2 P4 C14 -33.1(2) . . . . ?
Se2 Pd2 P4 C14 153.5(5) . . . . ?
Se1 Pd2 P4 C14 147.4(2) . . . . ?
Pd1 Se1 C1 C3 -16.3(4) . . . . ?
Pd2 Se1 C1 C3 -102.4(4) . . . . ?
Pd1 Se2 C2 C4 21.3(4) . . . . ?
Pd2 Se2 C2 C4 106.8(4) . . . . ?
Se1 C1 C3 C8 -101.9(5) . . . . ?
Se1 C1 C3 C4 79.6(5) . . . . ?
C8 C3 C4 C5 -0.1(7) . . . . ?
C1 C3 C4 C5 178.5(5) . . . . ?
C8 C3 C4 C2 -177.5(5) . . . . ?
C1 C3 C4 C2 1.1(7) . . . . ?
Se2 C2 C4 C5 98.1(5) . . . . ?
Se2 C2 C4 C3 -84.5(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C2 C4 C5 C6 176.7(5) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 C3 -2.1(9) . . . . ?
C4 C3 C8 C7 1.5(8) . . . . ?
C1 C3 C8 C7 -177.1(5) . . . . ?
C21 P1 C9 C10 178.7(4) . . . . ?
C15 P1 C9 C10 -71.3(4) . . . . ?
Pd1 P1 C9 C10 53.4(4) . . . . ?
P1 C9 C10 C11 -77.8(5) . . . . ?
C9 C10 C11 P2 76.6(5) . . . . ?
C27 P2 C11 C10 70.4(4) . . . . ?
C33 P2 C11 C10 -180.0(4) . . . . ?
Pd1 P2 C11 C10 -51.2(4) . . . . ?
C45 P3 C12 C13 65.5(4) . . . . ?
C39 P3 C12 C13 176.7(4) . . . . ?
Pd2 P3 C12 C13 -60.4(4) . . . . ?
P3 C12 C13 C14 78.7(5) . . . . ?
C12 C13 C14 P4 -74.1(5) . . . . ?
C57 P4 C14 C13 -70.2(4) . . . . ?
C51 P4 C14 C13 179.0(4) . . . . ?
Pd2 P4 C14 C13 53.0(4) . . . . ?
C21 P1 C15 C16 -111.2(5) . . . . ?
C9 P1 C15 C16 140.5(5) . . . . ?
Pd1 P1 C15 C16 13.5(5) . . . . ?
C21 P1 C15 C20 68.1(5) . . . . ?
C9 P1 C15 C20 -40.2(5) . . . . ?
Pd1 P1 C15 C20 -167.2(4) . . . . ?
C20 C15 C16 C17 0.3(10) . . . . ?
P1 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 C18 -1.2(13) . . . . ?
C16 C17 C18 C19 0.9(14) . . . . ?
C17 C18 C19 C20 0.2(12) . . . . ?
C18 C19 C20 C15 -1.0(10) . . . . ?
C16 C15 C20 C19 0.7(9) . . . . ?
P1 C15 C20 C19 -178.6(5) . . . . ?
C15 P1 C21 C26 -166.7(4) . . . . ?
C9 P1 C21 C26 -57.2(5) . . . . ?
Pd1 P1 C21 C26 69.5(4) . . . . ?
C15 P1 C21 C22 12.3(5) . . . . ?
C9 P1 C21 C22 121.8(5) . . . . ?
Pd1 P1 C21 C22 -111.5(4) . . . . ?
C26 C21 C22 C23 0.3(8) . . . . ?
P1 C21 C22 C23 -178.7(5) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
C22 C23 C24 C25 -1.9(9) . . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C24 C25 C26 C21 0.5(8) . . . . ?
C22 C21 C26 C25 -1.1(8) . . . . ?
P1 C21 C26 C25 177.9(4) . . . . ?
C11 P2 C27 C28 -129.0(5) . . . . ?
C33 P2 C27 C28 123.5(5) . . . . ?
Pd1 P2 C27 C28 -3.3(6) . . . . ?
C11 P2 C27 C32 49.1(6) . . . . ?
C33 P2 C27 C32 -58.4(6) . . . . ?
Pd1 P2 C27 C32 174.9(5) . . . . ?
C32 C27 C28 C29 -1.4(10) . . . . ?
P2 C27 C28 C29 176.8(5) . . . . ?
C27 C28 C29 C30 1.2(11) . . . . ?
C28 C29 C30 C31 -0.1(11) . . . . ?
C29 C30 C31 C32 -0.8(11) . . . . ?
C30 C31 C32 C27 0.6(12) . . . . ?
C28 C27 C32 C31 0.5(10) . . . . ?
P2 C27 C32 C31 -177.7(6) . . . . ?
C11 P2 C33 C38 40.7(5) . . . . ?
C27 P2 C33 C38 149.2(4) . . . . ?
Pd1 P2 C33 C38 -88.0(5) . . . . ?
C11 P2 C33 C34 -143.2(4) . . . . ?
C27 P2 C33 C34 -34.7(5) . . . . ?
Pd1 P2 C33 C34 88.1(4) . . . . ?
C38 C33 C34 C35 -2.7(8) . . . . ?
P2 C33 C34 C35 -178.8(4) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C35 C36 C37 2.0(9) . . . . ?
C35 C36 C37 C38 -1.8(9) . . . . ?
C36 C37 C38 C33 -0.7(9) . . . . ?
C34 C33 C38 C37 2.9(8) . . . . ?
P2 C33 C38 C37 179.0(4) . . . . ?
C12 P3 C39 C40 56.5(5) . . . . ?
C45 P3 C39 C40 167.9(4) . . . . ?
Pd2 P3 C39 C40 -66.9(4) . . . . ?
C12 P3 C39 C44 -126.4(4) . . . . ?
C45 P3 C39 C44 -15.0(5) . . . . ?
Pd2 P3 C39 C44 110.2(4) . . . . ?
C44 C39 C40 C41 1.7(8) . . . . ?
P3 C39 C40 C41 178.8(4) . . . . ?
C39 C40 C41 C42 -1.0(8) . . . . ?
C40 C41 C42 C43 0.0(9) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C42 C43 C44 C39 0.6(8) . . . . ?
C40 C39 C44 C43 -1.5(8) . . . . ?
P3 C39 C44 C43 -178.6(4) . . . . ?
C12 P3 C45 C50 -160.5(4) . . . . ?
C39 P3 C45 C50 89.8(4) . . . . ?
Pd2 P3 C45 C50 -34.7(4) . . . . ?
C12 P3 C45 C46 19.6(5) . . . . ?
C39 P3 C45 C46 -90.1(4) . . . . ?
Pd2 P3 C45 C46 145.3(4) . . . . ?
C50 C45 C46 C47 0.2(8) . . . . ?
P3 C45 C46 C47 -179.8(4) . . . . ?
C45 C46 C47 C48 -0.5(8) . . . . ?
C46 C47 C48 C49 0.8(9) . . . . ?
C47 C48 C49 C50 -0.7(9) . . . . ?
C48 C49 C50 C45 0.4(8) . . . . ?
C46 C45 C50 C49 -0.2(8) . . . . ?
P3 C45 C50 C49 179.9(4) . . . . ?
C57 P4 C51 C56 29.6(5) . . . . ?
C14 P4 C51 C56 140.1(4) . . . . ?
Pd2 P4 C51 C56 -93.0(4) . . . . ?
C57 P4 C51 C52 -153.1(4) . . . . ?
C14 P4 C51 C52 -42.6(5) . . . . ?
Pd2 P4 C51 C52 84.3(4) . . . . ?
C56 C51 C52 C53 -1.2(8) . . . . ?
P4 C51 C52 C53 -178.5(4) . . . . ?
C51 C52 C53 C54 0.6(9) . . . . ?
C52 C53 C54 C55 1.3(10) . . . . ?
C53 C54 C55 C56 -2.5(9) . . . . ?
C52 C51 C56 C55 0.0(8) . . . . ?
P4 C51 C56 C55 177.3(4) . . . . ?
C54 C55 C56 C51 1.9(8) . . . . ?
C51 P4 C57 C62 -125.3(4) . . . . ?
C14 P4 C57 C62 125.3(5) . . . . ?
Pd2 P4 C57 C62 -0.7(5) . . . . ?
C51 P4 C57 C58 53.7(5) . . . . ?
C14 P4 C57 C58 -55.7(5) . . . . ?
Pd2 P4 C57 C58 178.3(4) . . . . ?
C62 C57 C58 C59 -1.0(9) . . . . ?
P4 C57 C58 C59 180.0(5) . . . . ?
C57 C58 C59 C60 0.0(10) . . . . ?
C58 C59 C60 C61 0.8(10) . . . . ?
C59 C60 C61 C62 -0.5(10) . . . . ?
C60 C61 C62 C57 -0.5(9) . . . . ?
C58 C57 C62 C61 1.2(8) . . . . ?
P4 C57 C62 C61 -179.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.619
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.242


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b14217_0m[3]X4
_database_code_depnum_ccdc_archive 'CCDC 1043221'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H120 Br3 Cl19 P8 Pd4 S4'
_chemical_formula_weight         3325.08

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'
Br Br -0.2901 2.4595 '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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.875(7)
_cell_length_b                   26.862(10)
_cell_length_c                   26.933(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12932(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      24.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6640
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SAD-ABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            213930
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.10
_reflns_number_total             11459
_reflns_number_gt                8783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1046P)²+122.3666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11459
_refine_ls_number_parameters     793
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.11183(3) 0.10066(2) 0.08786(2) 0.02764(19) Uani 1 1 d . A .
Pd2 Pd -0.04304(3) 0.14635(2) 0.12441(2) 0.02616(18) Uani 1 1 d . . .
S1 S 0.01652(11) 0.14444(8) 0.04505(8) 0.0288(5) Uani 1 1 d . . .
S2 S 0.01438(11) 0.06704(8) 0.13640(7) 0.0273(4) Uani 1 1 d . . .
P1 P 0.20410(12) 0.13987(9) 0.04304(10) 0.0361(5) Uani 1 1 d . . .
P2 P 0.20027(12) 0.06064(8) 0.13493(9) 0.0312(5) Uani 1 1 d . . .
P3 P -0.09727(12) 0.14238(8) 0.20093(8) 0.0285(5) Uani 1 1 d . . .
P4 P -0.09913(12) 0.22087(8) 0.10603(9) 0.0300(5) Uani 1 1 d . . .
C1 C -0.0238(4) 0.0497(3) 0.0082(3) 0.0283(18) Uani 1 1 d . . .
C2 C -0.0227(4) 0.0148(3) 0.0474(3) 0.0273(17) Uani 1 1 d . . .
C3 C 0.0010(4) -0.0336(3) 0.0385(3) 0.0285(18) Uani 1 1 d . . .
H3 H 0.0017 -0.0566 0.0654 0.034 Uiso 1 1 calc R . .
C4 C -0.0503(4) 0.1012(3) 0.0143(3) 0.0307(18) Uani 1 1 d . . .
H4A H -0.0971 0.1006 0.0339 0.037 Uiso 1 1 calc R . .
H4B H -0.0626 0.1148 -0.0189 0.037 Uiso 1 1 calc R . .
C5 C -0.0499(5) 0.0293(3) 0.0985(3) 0.0320(19) Uani 1 1 d . . .
H5A H -0.0615 -0.0016 0.1171 0.038 Uiso 1 1 calc R . .
H5B H -0.0973 0.0480 0.0947 0.038 Uiso 1 1 calc R . .
C6 C 0.2890(5) 0.1547(4) 0.0758(4) 0.046(2) Uani 1 1 d . A .
H6A H 0.3249 0.1686 0.0515 0.055 Uiso 1 1 calc R . .
H6B H 0.2775 0.1813 0.1000 0.055 Uiso 1 1 calc R . .
C7 C 0.3277(5) 0.1129(4) 0.1034(4) 0.048(3) Uani 1 1 d . . .
H7A H 0.3348 0.0845 0.0806 0.057 Uiso 1 1 calc R A .
H7B H 0.3779 0.1244 0.1140 0.057 Uiso 1 1 calc R . .
C8 C 0.2851(5) 0.0955(4) 0.1485(4) 0.041(2) Uani 1 1 d . A .
H8A H 0.2715 0.1249 0.1687 0.049 Uiso 1 1 calc R . .
H8B H 0.3185 0.0743 0.1688 0.049 Uiso 1 1 calc R . .
C9 C -0.1917(5) 0.1677(3) 0.2047(3) 0.0295(18) Uani 1 1 d . . .
H9A H -0.2253 0.1473 0.1837 0.035 Uiso 1 1 calc R . .
H9B H -0.2095 0.1650 0.2394 0.035 Uiso 1 1 calc R . .
C10 C -0.1972(5) 0.2228(3) 0.1879(3) 0.0336(19) Uani 1 1 d . . .
H10A H -0.2450 0.2370 0.1999 0.040 Uiso 1 1 calc R . .
H10B H -0.1559 0.2420 0.2032 0.040 Uiso 1 1 calc R . .
C11 C -0.1932(5) 0.2283(3) 0.1314(3) 0.034(2) Uani 1 1 d . . .
H11A H -0.2123 0.2616 0.1221 0.041 Uiso 1 1 calc R . .
H11B H -0.2265 0.2032 0.1160 0.041 Uiso 1 1 calc R . .
C12 C 0.2309(5) 0.1035(4) -0.0125(4) 0.044(6) Uani 0.70 1 d PG A 1
C13 C 0.1752(4) 0.0864(4) -0.0443(4) 0.048(4) Uani 0.70 1 d PG A 1
H13 H 0.1244 0.0945 -0.0380 0.057 Uiso 0.70 1 calc PR A 1
C14 C 0.1940(5) 0.0575(4) -0.0853(4) 0.066(5) Uani 0.70 1 d PG A 1
H14 H 0.1559 0.0459 -0.1070 0.079 Uiso 0.70 1 calc PR A 1
C15 C 0.2684(6) 0.0457(4) -0.0945(4) 0.066(6) Uani 0.70 1 d PG A 1
H15 H 0.2812 0.0260 -0.1225 0.079 Uiso 0.70 1 calc PR A 1
C16 C 0.3241(5) 0.0628(5) -0.0627(4) 0.059(5) Uani 0.70 1 d PG A 1
H16 H 0.3749 0.0547 -0.0690 0.071 Uiso 0.70 1 calc PR A 1
C17 C 0.3054(5) 0.0916(5) -0.0217(4) 0.055(5) Uani 0.70 1 d PG A 1
H17 H 0.3434 0.1033 0.0000 0.066 Uiso 0.70 1 calc PR A 1
C12A C 0.2364(15) 0.1019(8) -0.0032(10) 0.029(10) Uiso 0.30 1 d PG A 2
C13A C 0.1941(12) 0.0604(9) -0.0160(10) 0.045(8) Uiso 0.30 1 d PG A 2
H13A H 0.1486 0.0537 0.0009 0.054 Uiso 0.30 1 calc PR A 2
C14A C 0.2185(15) 0.0287(8) -0.0534(10) 0.066(11) Uiso 0.30 1 d PG A 2
H14A H 0.1896 0.0004 -0.0622 0.079 Uiso 0.30 1 calc PR A 2
C15A C 0.2852(18) 0.0386(11) -0.0781(10) 0.046(11) Uiso 0.30 1 d PG A 2
H15A H 0.3018 0.0169 -0.1037 0.055 Uiso 0.30 1 calc PR A 2
C16A C 0.3275(15) 0.0801(12) -0.0654(12) 0.14(4) Uiso 0.30 1 d PG A 2
H16A H 0.3730 0.0868 -0.0822 0.170 Uiso 0.30 1 calc PR A 2
C17A C 0.3031(15) 0.1117(9) -0.0279(12) 0.039(10) Uiso 0.30 1 d PG A 2
H17A H 0.3320 0.1401 -0.0192 0.047 Uiso 0.30 1 calc PR A 2
C18 C 0.1752(5) 0.2000(4) 0.0191(4) 0.039(2) Uani 1 1 d . A .
C19 C 0.1726(5) 0.2102(4) -0.0311(4) 0.046(2) Uani 1 1 d . . .
H19 H 0.1853 0.1853 -0.0546 0.055 Uiso 1 1 calc R A .
C20 C 0.1511(5) 0.2574(4) -0.0468(4) 0.047(2) Uani 1 1 d . A .
H20 H 0.1493 0.2645 -0.0814 0.056 Uiso 1 1 calc R . .
C21 C 0.1326(5) 0.2938(4) -0.0136(5) 0.050(3) Uani 1 1 d . . .
H21 H 0.1187 0.3260 -0.0250 0.061 Uiso 1 1 calc R A .
C22 C 0.1341(5) 0.2834(4) 0.0369(4) 0.046(2) Uani 1 1 d . A .
H22 H 0.1204 0.3084 0.0602 0.055 Uiso 1 1 calc R . .
C23 C 0.1553(5) 0.2371(3) 0.0531(4) 0.040(2) Uani 1 1 d . . .
H23 H 0.1566 0.2301 0.0877 0.048 Uiso 1 1 calc R A .
C24 C 0.2317(5) 0.0047(3) 0.1031(4) 0.037(2) Uani 1 1 d . A .
C25 C 0.1956(5) -0.0100(5) 0.0590(5) 0.072(4) Uani 1 1 d . . .
H25 H 0.1516 0.0067 0.0485 0.086 Uiso 1 1 calc R A .
C26 C 0.2235(7) -0.0482(5) 0.0313(6) 0.080(5) Uani 1 1 d . A .
H26 H 0.2006 -0.0570 0.0008 0.096 Uiso 1 1 calc R . .
C27 C 0.2860(6) -0.0742(4) 0.0484(5) 0.053(3) Uani 1 1 d . . .
H27 H 0.3028 -0.1027 0.0307 0.063 Uiso 1 1 calc R A .
C28 C 0.3219(7) -0.0600(4) 0.0882(4) 0.060(3) Uani 1 1 d . A .
H28 H 0.3662 -0.0769 0.0980 0.072 Uiso 1 1 calc R . .
C29 C 0.2949(6) -0.0195(4) 0.1170(4) 0.055(3) Uani 1 1 d . . .
H29 H 0.3211 -0.0094 0.1459 0.065 Uiso 1 1 calc R A .
C30 C 0.1703(5) 0.0421(4) 0.1967(3) 0.038(2) Uani 1 1 d . A .
C31 C 0.1520(5) -0.0069(4) 0.2081(4) 0.044(2) Uani 1 1 d . . .
H31 H 0.1537 -0.0321 0.1834 0.053 Uiso 1 1 calc R A .
C32 C 0.1310(6) -0.0182(5) 0.2567(5) 0.063(3) Uani 1 1 d . A .
H32 H 0.1180 -0.0515 0.2649 0.075 Uiso 1 1 calc R . .
C33 C 0.1287(6) 0.0183(6) 0.2932(4) 0.064(4) Uani 1 1 d . . .
H33 H 0.1155 0.0099 0.3264 0.077 Uiso 1 1 calc R A .
C34 C 0.1454(6) 0.0661(6) 0.2811(4) 0.062(3) Uani 1 1 d . A .
H34 H 0.1433 0.0913 0.3058 0.075 Uiso 1 1 calc R . .
C35 C 0.1654(6) 0.0783(4) 0.2335(4) 0.048(2) Uani 1 1 d . . .
H35 H 0.1761 0.1120 0.2256 0.057 Uiso 1 1 calc R A .
C36 C -0.1076(5) 0.0796(3) 0.2250(3) 0.0316(19) Uani 1 1 d . . .
C37 C -0.1613(5) 0.0480(3) 0.2042(3) 0.0321(19) Uani 1 1 d . . .
H37 H -0.1930 0.0599 0.1785 0.038 Uiso 1 1 calc R . .
C38 C -0.1686(6) -0.0002(3) 0.2205(3) 0.039(2) Uani 1 1 d . . .
H38 H -0.2058 -0.0213 0.2065 0.047 Uiso 1 1 calc R . .
C39 C -0.1217(6) -0.0183(4) 0.2575(4) 0.044(2) Uani 1 1 d . . .
H39 H -0.1266 -0.0517 0.2687 0.053 Uiso 1 1 calc R . .
C40 C -0.0686(6) 0.0119(4) 0.2779(4) 0.049(3) Uani 1 1 d . . .
H40 H -0.0373 -0.0006 0.3035 0.059 Uiso 1 1 calc R . .
C41 C -0.0592(5) 0.0613(4) 0.2617(3) 0.040(2) Uani 1 1 d . . .
H41 H -0.0210 0.0818 0.2752 0.048 Uiso 1 1 calc R . .
C42 C -0.0408(5) 0.1745(3) 0.2465(3) 0.037(2) Uani 1 1 d . . .
C43 C -0.0733(6) 0.1972(4) 0.2881(4) 0.047(2) Uani 1 1 d . . .
H43 H -0.1258 0.1958 0.2936 0.056 Uiso 1 1 calc R . .
C44 C -0.0261(8) 0.2220(4) 0.3214(4) 0.061(3) Uani 1 1 d . . .
H44 H -0.0471 0.2376 0.3498 0.073 Uiso 1 1 calc R . .
C45 C 0.0495(7) 0.2244(5) 0.3141(5) 0.064(3) Uani 1 1 d . . .
H45 H 0.0800 0.2422 0.3368 0.077 Uiso 1 1 calc R . .
C46 C 0.0809(7) 0.2014(4) 0.2748(4) 0.057(3) Uani 1 1 d . . .
H46 H 0.1338 0.2012 0.2710 0.069 Uiso 1 1 calc R . .
C47 C 0.0357(6) 0.1780(4) 0.2395(4) 0.046(2) Uani 1 1 d . . .
H47 H 0.0577 0.1643 0.2105 0.055 Uiso 1 1 calc R . .
C48 C -0.1129(5) 0.2293(3) 0.0402(3) 0.035(2) Uani 1 1 d . . .
C49 C -0.1682(5) 0.2011(3) 0.0155(4) 0.037(2) Uani 1 1 d . . .
H49 H -0.2005 0.1800 0.0339 0.045 Uiso 1 1 calc R . .
C50 C -0.1751(5) 0.2042(4) -0.0345(4) 0.041(2) Uani 1 1 d . . .
H50 H -0.2145 0.1866 -0.0504 0.049 Uiso 1 1 calc R . .
C51 C -0.1262(6) 0.2324(4) -0.0632(4) 0.051(3) Uani 1 1 d . . .
H51 H -0.1308 0.2331 -0.0984 0.061 Uiso 1 1 calc R . .
C52 C -0.0710(6) 0.2594(4) -0.0396(4) 0.045(2) Uani 1 1 d . . .
H52 H -0.0376 0.2791 -0.0587 0.054 Uiso 1 1 calc R . .
C53 C -0.0639(5) 0.2579(4) 0.0118(4) 0.040(2) Uani 1 1 d . . .
H53 H -0.0255 0.2766 0.0276 0.048 Uiso 1 1 calc R . .
C54 C -0.0479(5) 0.2753(3) 0.1274(4) 0.036(2) Uani 1 1 d . . .
C55 C -0.0752(6) 0.3237(4) 0.1223(5) 0.062(3) Uani 1 1 d . . .
H55 H -0.1214 0.3294 0.1057 0.074 Uiso 1 1 calc R . .
C56 C -0.0354(7) 0.3631(4) 0.1412(6) 0.074(4) Uani 1 1 d . . .
H56 H -0.0551 0.3958 0.1384 0.089 Uiso 1 1 calc R . .
C57 C 0.0301(7) 0.3564(4) 0.1634(5) 0.063(3) Uani 1 1 d . . .
H57 H 0.0569 0.3843 0.1758 0.076 Uiso 1 1 calc R . .
C58 C 0.0594(6) 0.3096(4) 0.1687(5) 0.059(3) Uani 1 1 d . . .
H58 H 0.1059 0.3053 0.1852 0.071 Uiso 1 1 calc R . .
C59 C 0.0220(5) 0.2685(4) 0.1501(4) 0.041(2) Uani 1 1 d . . .
H59 H 0.0433 0.2362 0.1528 0.049 Uiso 1 1 calc R . .
C1S C 0.0523(6) 0.4249(4) -0.0663(5) 0.056(3) Uani 1 1 d . . .
H1SA H 0.1074 0.4307 -0.0635 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.03593(15) 0.37783(11) -0.11058(11) 0.0556(7) Uani 1 1 d . . .
Cl2 Cl 0.01698(18) 0.40498(14) -0.00712(12) 0.0720(9) Uani 1 1 d . . .
Cl3 Cl 0.0087(2) 0.48040(13) -0.08390(16) 0.0803(10) Uani 1 1 d . . .
C2S C -0.5261(7) 0.3615(6) 0.1545(5) 0.076(5) Uani 0.70 1 d PD B 1
H2S H -0.5383 0.3348 0.1790 0.092 Uiso 0.70 1 calc PR B 1
Cl6 Cl -0.6086(3) 0.3821(2) 0.1264(2) 0.0886(16) Uani 0.70 1 d PD B 1
C2SA C -0.436(2) 0.3657(16) 0.1602(18) 0.085(15) Uani 0.30 1 d PD B 2
H2SA H -0.4230 0.3403 0.1860 0.101 Uiso 0.30 1 calc PR B 2
Cl6A Cl -0.3549(10) 0.3900(7) 0.1341(7) 0.117(5) Uani 0.30 1 d PD B 2
Cl4 Cl -0.4844(3) 0.41106(17) 0.18517(17) 0.1003(13) Uani 1 1 d D . .
Cl5 Cl -0.4699(3) 0.33697(14) 0.10815(15) 0.0872(11) Uani 1 1 d D . .
C3S C -0.2429(7) 0.3358(8) 0.2538(6) 0.062(10) Uani 0.50 1 d PD C 1
H3S H -0.2508 0.3016 0.2675 0.075 Uiso 0.50 1 calc PR C 1
Cl7 Cl -0.2683(4) 0.3779(2) 0.2995(4) 0.0722(19) Uani 0.50 1 d PD C 1
Cl8 Cl -0.2993(6) 0.3418(3) 0.2018(5) 0.113(4) Uani 0.50 1 d PD C 1
Cl9 Cl -0.1477(4) 0.3418(3) 0.2402(3) 0.073(2) Uani 0.50 1 d PD C 1
C3SA C -0.2141(10) 0.3314(12) 0.2828(7) 0.116(16) Uani 0.50 1 d PD D 2
H3SA H -0.2302 0.2965 0.2897 0.139 Uiso 0.50 1 calc PR D 2
Cl7A Cl -0.2351(8) 0.3652(4) 0.3360(4) 0.124(4) Uani 0.50 1 d PD D 2
Cl8A Cl -0.2675(9) 0.3513(4) 0.2329(6) 0.120(4) Uani 0.50 1 d PD D 2
Cl9A Cl -0.1183(6) 0.3285(4) 0.2709(6) 0.124(4) Uani 0.50 1 d PD D 2
Br2 Br 0.2258(4) 0.2251(2) 0.18249(19) 0.0512(13) Uani 0.50 1 d P . .
Cl10 Cl 0.2149(11) 0.2130(6) 0.1844(7) 0.064(5) Uani 0.50 1 d P . .
Br1 Br -0.25216(6) 0.09950(4) 0.09088(4) 0.0466(3) Uani 1 1 d . . .


_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
Pd1 P2 2.294(2) . ?
Pd1 P1 2.299(2) . ?
Pd1 S2 2.358(2) . ?
Pd1 S1 2.370(2) . ?
Pd1 Pd2 3.1842(13) . ?
Pd2 P3 2.280(2) . ?
Pd2 P4 2.293(2) . ?
Pd2 S2 2.387(2) . ?
Pd2 S1 2.388(2) . ?
S1 C4 1.860(8) . ?
S2 C5 1.842(9) . ?
P1 C12A 1.71(2) . ?
P1 C6 1.799(10) . ?
P1 C18 1.814(10) . ?
P1 C12 1.851(8) . ?
P2 C24 1.818(9) . ?
P2 C8 1.818(9) . ?
P2 C30 1.819(10) . ?
P3 C42 1.810(9) . ?
P3 C36 1.816(9) . ?
P3 C9 1.822(8) . ?
P4 C48 1.805(9) . ?
P4 C54 1.818(9) . ?
P4 C11 1.826(8) . ?
C1 C3 1.392(12) 5 ?
C1 C2 1.412(12) . ?
C1 C4 1.473(12) . ?
C2 C3 1.387(12) . ?
C2 C5 1.512(12) . ?
C3 C1 1.392(12) 5 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.514(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.551(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.531(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18 C19 1.381(14) . ?
C18 C23 1.399(14) . ?
C19 C20 1.391(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(13) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.357(13) . ?
C24 C25 1.409(15) . ?
C25 C26 1.361(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.307(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.421(15) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.389(14) . ?
C30 C35 1.391(14) . ?
C31 C32 1.394(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(16) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.399(13) . ?
C36 C41 1.402(13) . ?
C37 C38 1.374(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.407(14) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.384(14) . ?
C42 C43 1.402(14) . ?
C43 C44 1.399(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.348(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(14) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.394(13) . ?
C48 C49 1.411(13) . ?
C49 C50 1.355(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(14) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.395(14) . ?
C54 C59 1.404(13) . ?
C55 C56 1.375(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.326(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(14) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C1S Cl3 1.748(12) . ?
C1S Cl1 1.762(12) . ?
C1S Cl2 1.796(12) . ?
C1S H1SA 1.0000 . ?
C2S Cl5 1.732(12) . ?
C2S Cl4 1.736(12) . ?
C2S Cl6 1.748(12) . ?
C2S H2S 1.0000 . ?
C2SA Cl4 1.64(4) . ?
C2SA Cl5 1.71(5) . ?
C2SA Cl6A 1.736(16) . ?
C2SA H2SA 1.0000 . ?
C3S Cl7 1.733(13) . ?
C3S Cl8 1.734(14) . ?
C3S Cl9 1.748(12) . ?
C3S H3S 1.0000 . ?
C3SA Cl8A 1.733(15) . ?
C3SA Cl7A 1.737(14) . ?
C3SA Cl9A 1.743(14) . ?
C3SA H3SA 1.0000 . ?

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
P2 Pd1 P1 90.60(9) . . ?
P2 Pd1 S2 91.33(8) . . ?
P1 Pd1 S2 175.22(8) . . ?
P2 Pd1 S1 175.55(8) . . ?
P1 Pd1 S1 91.89(8) . . ?
S2 Pd1 S1 85.92(8) . . ?
P2 Pd1 Pd2 127.51(7) . . ?
P1 Pd1 Pd2 127.55(7) . . ?
S2 Pd1 Pd2 48.23(5) . . ?
S1 Pd1 Pd2 48.25(6) . . ?
P3 Pd2 P4 92.87(8) . . ?
P3 Pd2 S2 91.07(8) . . ?
P4 Pd2 S2 175.24(8) . . ?
P3 Pd2 S1 175.88(8) . . ?
P4 Pd2 S1 91.17(8) . . ?
S2 Pd2 S1 84.85(7) . . ?
P3 Pd2 Pd1 129.12(6) . . ?
P4 Pd2 Pd1 130.54(6) . . ?
S2 Pd2 Pd1 47.46(5) . . ?
S1 Pd2 Pd1 47.74(5) . . ?
C4 S1 Pd1 111.6(3) . . ?
C4 S1 Pd2 97.2(3) . . ?
Pd1 S1 Pd2 84.01(8) . . ?
C5 S2 Pd1 111.4(3) . . ?
C5 S2 Pd2 98.5(3) . . ?
Pd1 S2 Pd2 84.31(7) . . ?
C12A P1 C6 101.8(10) . . ?
C12A P1 C18 111.7(10) . . ?
C6 P1 C18 102.6(4) . . ?
C12A P1 C12 7.5(11) . . ?
C6 P1 C12 107.1(5) . . ?
C18 P1 C12 104.9(5) . . ?
C12A P1 Pd1 110.6(9) . . ?
C6 P1 Pd1 116.7(4) . . ?
C18 P1 Pd1 112.9(3) . . ?
C12 P1 Pd1 111.6(3) . . ?
C24 P2 C8 105.2(4) . . ?
C24 P2 C30 107.2(4) . . ?
C8 P2 C30 101.7(4) . . ?
C24 P2 Pd1 109.8(3) . . ?
C8 P2 Pd1 116.4(3) . . ?
C30 P2 Pd1 115.5(3) . . ?
C42 P3 C36 105.0(4) . . ?
C42 P3 C9 107.5(4) . . ?
C36 P3 C9 103.5(4) . . ?
C42 P3 Pd2 110.7(3) . . ?
C36 P3 Pd2 114.1(3) . . ?
C9 P3 Pd2 115.2(3) . . ?
C48 P4 C54 106.2(4) . . ?
C48 P4 C11 103.2(4) . . ?
C54 P4 C11 104.9(4) . . ?
C48 P4 Pd2 112.4(3) . . ?
C54 P4 Pd2 114.4(3) . . ?
C11 P4 Pd2 114.7(3) . . ?
C3 C1 C2 117.8(8) 5 . ?
C3 C1 C4 119.1(8) 5 . ?
C2 C1 C4 123.1(8) . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 C5 119.7(8) . . ?
C1 C2 C5 120.3(7) . . ?
C2 C3 C1 122.3(8) . 5 ?
C2 C3 H3 118.8 . . ?
C1 C3 H3 118.8 5 . ?
C1 C4 S1 115.5(6) . . ?
C1 C4 H4A 108.4 . . ?
S1 C4 H4A 108.4 . . ?
C1 C4 H4B 108.4 . . ?
S1 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C2 C5 S2 116.4(6) . . ?
C2 C5 H5A 108.2 . . ?
S2 C5 H5A 108.2 . . ?
C2 C5 H5B 108.2 . . ?
S2 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 P1 117.6(7) . . ?
C7 C6 H6A 107.9 . . ?
P1 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
P1 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C8 C7 C6 113.2(8) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 P2 114.8(7) . . ?
C7 C8 H8A 108.6 . . ?
P2 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
P2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 P3 113.5(6) . . ?
C10 C9 H9A 108.9 . . ?
P3 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
P3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 112.3(7) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 P4 113.8(6) . . ?
C10 C11 H11A 108.8 . . ?
P4 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
P4 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 119.1(6) . . ?
C17 C12 P1 120.9(6) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A P1 118.3(15) . . ?
C17A C12A P1 121.7(15) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C19 C18 C23 119.4(9) . . ?
C19 C18 P1 122.3(8) . . ?
C23 C18 P1 118.3(7) . . ?
C18 C19 C20 119.3(10) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 121.3(10) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.6(10) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.0(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.5(10) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C29 C24 C25 118.6(9) . . ?
C29 C24 P2 121.6(8) . . ?
C25 C24 P2 119.3(7) . . ?
C26 C25 C24 120.4(10) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.4(12) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 121.1(10) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.4(10) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.0(10) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C35 119.3(9) . . ?
C31 C30 P2 122.1(7) . . ?
C35 C30 P2 118.6(8) . . ?
C30 C31 C32 118.5(11) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 121.3(12) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.3(11) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.5(12) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 121.0(12) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C37 C36 C41 119.5(8) . . ?
C37 C36 P3 119.4(7) . . ?
C41 C36 P3 120.9(7) . . ?
C38 C37 C36 120.7(8) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.0(9) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0(9) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.3(10) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C40 118.4(9) . . ?
C36 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C47 C42 C43 119.3(9) . . ?
C47 C42 P3 119.4(8) . . ?
C43 C42 P3 121.2(7) . . ?
C44 C43 C42 117.9(10) . . ?
C44 C43 H43 121.0 . . ?
C42 C43 H43 121.0 . . ?
C45 C44 C43 121.7(10) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C44 120.3(11) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.9(11) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 120.6(10) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C53 C48 C49 118.5(9) . . ?
C53 C48 P4 121.5(7) . . ?
C49 C48 P4 119.4(7) . . ?
C50 C49 C48 120.0(9) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 121.9(9) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C52 C51 C50 118.6(10) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 C53 120.7(9) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C48 120.2(9) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
C55 C54 C59 118.4(9) . . ?
C55 C54 P4 122.8(8) . . ?
C59 C54 P4 118.8(7) . . ?
C56 C55 C54 120.0(11) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 121.4(12) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 120.5(11) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C59 120.7(10) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C54 119.0(9) . . ?
C58 C59 H59 120.5 . . ?
C54 C59 H59 120.5 . . ?
Cl3 C1S Cl1 110.8(7) . . ?
Cl3 C1S Cl2 109.7(6) . . ?
Cl1 C1S Cl2 109.2(6) . . ?
Cl3 C1S H1SA 109.0 . . ?
Cl1 C1S H1SA 109.0 . . ?
Cl2 C1S H1SA 109.0 . . ?
Cl5 C2S Cl4 112.7(9) . . ?
Cl5 C2S Cl6 107.4(8) . . ?
Cl4 C2S Cl6 109.0(8) . . ?
Cl5 C2S H2S 109.2 . . ?
Cl4 C2S H2S 109.2 . . ?
Cl6 C2S H2S 109.2 . . ?
Cl4 C2SA Cl5 119(3) . . ?
Cl4 C2SA Cl6A 109(2) . . ?
Cl5 C2SA Cl6A 98(2) . . ?
Cl4 C2SA H2SA 110.1 . . ?
Cl5 C2SA H2SA 110.1 . . ?
Cl6A C2SA H2SA 110.1 . . ?
C2SA Cl4 C2S 57.4(14) . . ?
C2SA Cl5 C2S 56.3(11) . . ?
Cl7 C3S Cl8 111.1(11) . . ?
Cl7 C3S Cl9 110.1(9) . . ?
Cl8 C3S Cl9 112.8(11) . . ?
Cl7 C3S H3S 107.5 . . ?
Cl8 C3S H3S 107.5 . . ?
Cl9 C3S H3S 107.5 . . ?
Cl8A C3SA Cl7A 111.1(14) . . ?
Cl8A C3SA Cl9A 114.3(15) . . ?
Cl7A C3SA Cl9A 112.8(13) . . ?
Cl8A C3SA H3SA 105.9 . . ?
Cl7A C3SA H3SA 105.9 . . ?
Cl9A C3SA H3SA 105.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pd1 Pd2 P3 -5.26(11) . . . . ?
P1 Pd1 Pd2 P3 -132.61(11) . . . . ?
S2 Pd1 Pd2 P3 44.47(10) . . . . ?
S1 Pd1 Pd2 P3 176.48(11) . . . . ?
P2 Pd1 Pd2 P4 136.04(11) . . . . ?
P1 Pd1 Pd2 P4 8.70(12) . . . . ?
S2 Pd1 Pd2 P4 -174.22(11) . . . . ?
S1 Pd1 Pd2 P4 -42.22(11) . . . . ?
P2 Pd1 Pd2 S2 -49.73(10) . . . . ?
P1 Pd1 Pd2 S2 -177.08(11) . . . . ?
S1 Pd1 Pd2 S2 132.01(10) . . . . ?
P2 Pd1 Pd2 S1 178.26(10) . . . . ?
P1 Pd1 Pd2 S1 50.91(11) . . . . ?
S2 Pd1 Pd2 S1 -132.01(10) . . . . ?
P2 Pd1 S1 C4 -113.5(11) . . . . ?
P1 Pd1 S1 C4 122.6(3) . . . . ?
S2 Pd1 S1 C4 -61.6(3) . . . . ?
Pd2 Pd1 S1 C4 -95.4(3) . . . . ?
P2 Pd1 S1 Pd2 -18.1(11) . . . . ?
P1 Pd1 S1 Pd2 -142.00(8) . . . . ?
S2 Pd1 S1 Pd2 33.76(7) . . . . ?
P3 Pd2 S1 C4 69.5(11) . . . . ?
P4 Pd2 S1 C4 -99.6(3) . . . . ?
S2 Pd2 S1 C4 77.8(3) . . . . ?
Pd1 Pd2 S1 C4 111.1(3) . . . . ?
P3 Pd2 S1 Pd1 -41.6(11) . . . . ?
P4 Pd2 S1 Pd1 149.29(8) . . . . ?
S2 Pd2 S1 Pd1 -33.35(7) . . . . ?
P2 Pd1 S2 C5 -120.3(3) . . . . ?
P1 Pd1 S2 C5 125.9(10) . . . . ?
S1 Pd1 S2 C5 63.2(3) . . . . ?
Pd2 Pd1 S2 C5 96.9(3) . . . . ?
P2 Pd1 S2 Pd2 142.74(7) . . . . ?
P1 Pd1 S2 Pd2 29.0(10) . . . . ?
S1 Pd1 S2 Pd2 -33.76(7) . . . . ?
P3 Pd2 S2 C5 102.1(3) . . . . ?
P4 Pd2 S2 C5 -43.8(10) . . . . ?
S1 Pd2 S2 C5 -77.3(3) . . . . ?
Pd1 Pd2 S2 C5 -110.9(3) . . . . ?
P3 Pd2 S2 Pd1 -147.07(7) . . . . ?
P4 Pd2 S2 Pd1 67.1(9) . . . . ?
S1 Pd2 S2 Pd1 33.52(7) . . . . ?
P2 Pd1 P1 C12A 83.0(11) . . . . ?
S2 Pd1 P1 C12A -163.2(14) . . . . ?
S1 Pd1 P1 C12A -100.7(11) . . . . ?
Pd2 Pd1 P1 C12A -136.1(11) . . . . ?
P2 Pd1 P1 C6 -32.6(4) . . . . ?
S2 Pd1 P1 C6 81.2(11) . . . . ?
S1 Pd1 P1 C6 143.7(4) . . . . ?
Pd2 Pd1 P1 C6 108.3(4) . . . . ?
P2 Pd1 P1 C18 -151.0(4) . . . . ?
S2 Pd1 P1 C18 -37.2(12) . . . . ?
S1 Pd1 P1 C18 25.3(4) . . . . ?
Pd2 Pd1 P1 C18 -10.1(4) . . . . ?
P2 Pd1 P1 C12 91.0(4) . . . . ?
S2 Pd1 P1 C12 -155.2(10) . . . . ?
S1 Pd1 P1 C12 -92.7(4) . . . . ?
Pd2 Pd1 P1 C12 -128.1(4) . . . . ?
P1 Pd1 P2 C24 -84.2(3) . . . . ?
S2 Pd1 P2 C24 100.1(3) . . . . ?
S1 Pd1 P2 C24 151.8(10) . . . . ?
Pd2 Pd1 P2 C24 134.8(3) . . . . ?
P1 Pd1 P2 C8 35.1(4) . . . . ?
S2 Pd1 P2 C8 -140.5(4) . . . . ?
S1 Pd1 P2 C8 -88.8(11) . . . . ?
Pd2 Pd1 P2 C8 -105.8(4) . . . . ?
P1 Pd1 P2 C30 154.3(4) . . . . ?
S2 Pd1 P2 C30 -21.3(4) . . . . ?
S1 Pd1 P2 C30 30.4(12) . . . . ?
Pd2 Pd1 P2 C30 13.4(4) . . . . ?
P4 Pd2 P3 C42 -87.3(3) . . . . ?
S2 Pd2 P3 C42 95.4(3) . . . . ?
S1 Pd2 P3 C42 103.6(11) . . . . ?
Pd1 Pd2 P3 C42 64.3(3) . . . . ?
P4 Pd2 P3 C36 154.5(3) . . . . ?
S2 Pd2 P3 C36 -22.8(3) . . . . ?
S1 Pd2 P3 C36 -14.6(12) . . . . ?
Pd1 Pd2 P3 C36 -53.9(3) . . . . ?
P4 Pd2 P3 C9 35.0(3) . . . . ?
S2 Pd2 P3 C9 -142.3(3) . . . . ?
S1 Pd2 P3 C9 -134.1(11) . . . . ?
Pd1 Pd2 P3 C9 -173.4(3) . . . . ?
P3 Pd2 P4 C48 -152.3(3) . . . . ?
S2 Pd2 P4 C48 -6.5(11) . . . . ?
S1 Pd2 P4 C48 27.0(3) . . . . ?
Pd1 Pd2 P4 C48 56.8(3) . . . . ?
P3 Pd2 P4 C54 86.5(3) . . . . ?
S2 Pd2 P4 C54 -127.7(9) . . . . ?
S1 Pd2 P4 C54 -94.3(3) . . . . ?
Pd1 Pd2 P4 C54 -64.4(4) . . . . ?
P3 Pd2 P4 C11 -34.8(3) . . . . ?
S2 Pd2 P4 C11 111.0(10) . . . . ?
S1 Pd2 P4 C11 144.4(3) . . . . ?
Pd1 Pd2 P4 C11 174.2(3) . . . . ?
C3 C1 C2 C3 0.3(12) 5 . . . ?
C4 C1 C2 C3 178.2(7) . . . . ?
C3 C1 C2 C5 -177.3(7) 5 . . . ?
C4 C1 C2 C5 0.5(11) . . . . ?
C1 C2 C3 C1 -0.3(13) . . . 5 ?
C5 C2 C3 C1 177.3(7) . . . 5 ?
C3 C1 C4 S1 -104.6(8) 5 . . . ?
C2 C1 C4 S1 77.6(9) . . . . ?
Pd1 S1 C4 C1 -17.1(7) . . . . ?
Pd2 S1 C4 C1 -103.5(6) . . . . ?
C3 C2 C5 S2 104.9(8) . . . . ?
C1 C2 C5 S2 -77.5(9) . . . . ?
Pd1 S2 C5 C2 14.5(7) . . . . ?
Pd2 S2 C5 C2 101.7(6) . . . . ?
C12A P1 C6 C7 -67.4(13) . . . . ?
C18 P1 C6 C7 176.9(8) . . . . ?
C12 P1 C6 C7 -72.9(9) . . . . ?
Pd1 P1 C6 C7 53.0(9) . . . . ?
P1 C6 C7 C8 -69.6(11) . . . . ?
C6 C7 C8 P2 71.5(10) . . . . ?
C24 P2 C8 C7 63.6(8) . . . . ?
C30 P2 C8 C7 175.3(7) . . . . ?
Pd1 P2 C8 C7 -58.2(8) . . . . ?
C42 P3 C9 C10 66.9(7) . . . . ?
C36 P3 C9 C10 177.7(6) . . . . ?
Pd2 P3 C9 C10 -57.1(6) . . . . ?
P3 C9 C10 C11 75.5(8) . . . . ?
C9 C10 C11 P4 -75.8(8) . . . . ?
C48 P4 C11 C10 -180.0(6) . . . . ?
C54 P4 C11 C10 -68.9(7) . . . . ?
Pd2 P4 C11 C10 57.5(7) . . . . ?
C12A P1 C12 C13 134(8) . . . . ?
C6 P1 C12 C13 179.0(6) . . . . ?
C18 P1 C12 C13 -72.5(7) . . . . ?
Pd1 P1 C12 C13 50.2(7) . . . . ?
C12A P1 C12 C17 -44(8) . . . . ?
C6 P1 C12 C17 1.3(8) . . . . ?
C18 P1 C12 C17 109.8(7) . . . . ?
Pd1 P1 C12 C17 -127.6(6) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
P1 C12 C13 C14 -177.8(9) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
P1 C12 C17 C16 177.7(9) . . . . ?
C6 P1 C12A C13A 140.0(14) . . . . ?
C18 P1 C12A C13A -111.2(14) . . . . ?
C12 P1 C12A C13A -84(8) . . . . ?
Pd1 P1 C12A C13A 15.4(18) . . . . ?
C6 P1 C12A C17A -40.1(18) . . . . ?
C18 P1 C12A C17A 68.6(18) . . . . ?
C12 P1 C12A C17A 96(8) . . . . ?
Pd1 P1 C12A C17A -164.7(14) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
P1 C12A C13A C14A 180(2) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
P1 C12A C17A C16A -180(2) . . . . ?
C12A P1 C18 C19 6.7(13) . . . . ?
C6 P1 C18 C19 115.0(8) . . . . ?
C12 P1 C18 C19 3.1(9) . . . . ?
Pd1 P1 C18 C19 -118.6(7) . . . . ?
C12A P1 C18 C23 -172.9(11) . . . . ?
C6 P1 C18 C23 -64.7(8) . . . . ?
C12 P1 C18 C23 -176.5(7) . . . . ?
Pd1 P1 C18 C23 61.7(7) . . . . ?
C23 C18 C19 C20 0.7(13) . . . . ?
P1 C18 C19 C20 -178.9(7) . . . . ?
C18 C19 C20 C21 0.0(14) . . . . ?
C19 C20 C21 C22 -0.9(15) . . . . ?
C20 C21 C22 C23 1.1(14) . . . . ?
C21 C22 C23 C18 -0.3(14) . . . . ?
C19 C18 C23 C22 -0.6(13) . . . . ?
P1 C18 C23 C22 179.1(7) . . . . ?
C8 P2 C24 C29 38.9(10) . . . . ?
C30 P2 C24 C29 -68.9(10) . . . . ?
Pd1 P2 C24 C29 164.9(8) . . . . ?
C8 P2 C24 C25 -132.4(9) . . . . ?
C30 P2 C24 C25 119.9(9) . . . . ?
Pd1 P2 C24 C25 -6.4(10) . . . . ?
C29 C24 C25 C26 0.7(19) . . . . ?
P2 C24 C25 C26 172.2(11) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C26 C27 C28 -6(2) . . . . ?
C26 C27 C28 C29 4(2) . . . . ?
C25 C24 C29 C28 -2.3(17) . . . . ?
P2 C24 C29 C28 -173.6(9) . . . . ?
C27 C28 C29 C24 -0.1(19) . . . . ?
C24 P2 C30 C31 -19.6(9) . . . . ?
C8 P2 C30 C31 -129.8(8) . . . . ?
Pd1 P2 C30 C31 103.2(7) . . . . ?
C24 P2 C30 C35 160.6(7) . . . . ?
C8 P2 C30 C35 50.4(8) . . . . ?
Pd1 P2 C30 C35 -76.6(7) . . . . ?
C35 C30 C31 C32 -1.5(14) . . . . ?
P2 C30 C31 C32 178.7(7) . . . . ?
C30 C31 C32 C33 -0.4(15) . . . . ?
C31 C32 C33 C34 1.6(16) . . . . ?
C32 C33 C34 C35 -0.9(16) . . . . ?
C33 C34 C35 C30 -1.1(16) . . . . ?
C31 C30 C35 C34 2.3(14) . . . . ?
P2 C30 C35 C34 -177.9(8) . . . . ?
C42 P3 C36 C37 166.3(7) . . . . ?
C9 P3 C36 C37 53.7(8) . . . . ?
Pd2 P3 C36 C37 -72.3(7) . . . . ?
C42 P3 C36 C41 -18.0(8) . . . . ?
C9 P3 C36 C41 -130.7(7) . . . . ?
Pd2 P3 C36 C41 103.4(7) . . . . ?
C41 C36 C37 C38 2.1(13) . . . . ?
P3 C36 C37 C38 177.8(7) . . . . ?
C36 C37 C38 C39 -0.9(13) . . . . ?
C37 C38 C39 C40 0.4(14) . . . . ?
C38 C39 C40 C41 -0.9(15) . . . . ?
C37 C36 C41 C40 -2.6(13) . . . . ?
P3 C36 C41 C40 -178.3(7) . . . . ?
C39 C40 C41 C36 2.1(14) . . . . ?
C36 P3 C42 C47 95.7(8) . . . . ?
C9 P3 C42 C47 -154.6(8) . . . . ?
Pd2 P3 C42 C47 -27.9(9) . . . . ?
C36 P3 C42 C43 -86.0(8) . . . . ?
C9 P3 C42 C43 23.7(9) . . . . ?
Pd2 P3 C42 C43 150.4(7) . . . . ?
C47 C42 C43 C44 -0.9(15) . . . . ?
P3 C42 C43 C44 -179.1(8) . . . . ?
C42 C43 C44 C45 0.0(17) . . . . ?
C43 C44 C45 C46 -1.8(19) . . . . ?
C44 C45 C46 C47 4.3(19) . . . . ?
C43 C42 C47 C46 3.5(15) . . . . ?
P3 C42 C47 C46 -178.3(8) . . . . ?
C45 C46 C47 C42 -5.2(17) . . . . ?
C54 P4 C48 C53 26.6(9) . . . . ?
C11 P4 C48 C53 136.6(8) . . . . ?
Pd2 P4 C48 C53 -99.3(8) . . . . ?
C54 P4 C48 C49 -162.0(7) . . . . ?
C11 P4 C48 C49 -51.9(8) . . . . ?
Pd2 P4 C48 C49 72.1(7) . . . . ?
C53 C48 C49 C50 -3.2(13) . . . . ?
P4 C48 C49 C50 -174.8(7) . . . . ?
C48 C49 C50 C51 3.7(14) . . . . ?
C49 C50 C51 C52 -2.5(15) . . . . ?
C50 C51 C52 C53 0.7(15) . . . . ?
C51 C52 C53 C48 -0.3(15) . . . . ?
C49 C48 C53 C52 1.5(13) . . . . ?
P4 C48 C53 C52 173.0(7) . . . . ?
C48 P4 C54 C55 59.3(10) . . . . ?
C11 P4 C54 C55 -49.6(10) . . . . ?
Pd2 P4 C54 C55 -176.2(9) . . . . ?
C48 P4 C54 C59 -120.8(8) . . . . ?
C11 P4 C54 C59 130.3(8) . . . . ?
Pd2 P4 C54 C59 3.7(9) . . . . ?
C59 C54 C55 C56 -2.8(18) . . . . ?
P4 C54 C55 C56 177.1(11) . . . . ?
C54 C55 C56 C57 2(2) . . . . ?
C55 C56 C57 C58 -1(2) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C57 C58 C59 C54 -2.3(18) . . . . ?
C55 C54 C59 C58 3.1(16) . . . . ?
P4 C54 C59 C58 -176.8(8) . . . . ?
Cl5 C2SA Cl4 C2S 31.6(13) . . . . ?
Cl6A C2SA Cl4 C2S 142(4) . . . . ?
Cl5 C2S Cl4 C2SA -29.4(19) . . . . ?
Cl6 C2S Cl4 C2SA -149(2) . . . . ?
Cl4 C2SA Cl5 C2S -32.2(13) . . . . ?
Cl6A C2SA Cl5 C2S -149(3) . . . . ?
Cl4 C2S Cl5 C2SA 28.5(17) . . . . ?
Cl6 C2S Cl5 C2SA 149(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.264


