# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1564895'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C173 H163 Cl8 F12 N4 O18 P10 Pd4 S2'
_chemical_formula_weight         3897.09

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   14.8431(11)
_cell_length_b                   26.413(2)
_cell_length_c                   22.3504(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.090(6)
_cell_angle_gamma                90.00
_cell_volume                     8749.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1138
_cell_measurement_theta_min      4.711
_cell_measurement_theta_max      39.100

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3966
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Sheldrick)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'Bruker X8 apex'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87544
_diffrn_reflns_av_R_equivalents  0.2121
_diffrn_reflns_av_sigmaI/netI    0.1524
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         24.43
_reflns_number_total             14410
_reflns_number_gt                7751
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010'
_computing_cell_refinement       ' SAINT V7.68A (Bruker: Madison, 2009 )'
_computing_data_reduction        'SAINT and XPREP Version 2008/2 (Sheldrick)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1389P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14410
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2570
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0748(6) 0.6280(4) 0.2988(4) 0.025(2) Uani 1 1 d . . .
C2 C 0.0502(6) 0.6722(4) 0.2693(4) 0.030(2) Uani 1 1 d . . .
H2 H 0.0874 0.7014 0.2737 0.036 Uiso 1 1 calc R . .
C3 C -0.0305(7) 0.6740(4) 0.2326(4) 0.032(2) Uani 1 1 d . . .
C4 C -0.0899(7) 0.6337(4) 0.2304(5) 0.034(3) Uani 1 1 d . . .
C5 C -0.0649(7) 0.5903(4) 0.2595(5) 0.035(3) Uani 1 1 d . . .
C6 C 0.0192(6) 0.5859(4) 0.2925(4) 0.027(2) Uani 1 1 d . . .
C7 C 0.0437(7) 0.5360(4) 0.3160(4) 0.031(2) Uani 1 1 d . . .
H7 H 0.0049 0.5086 0.3048 0.037 Uiso 1 1 calc R . .
C8 C 0.1317(6) 0.4751(4) 0.3610(4) 0.030(2) Uani 1 1 d . . .
C9 C 0.1511(6) 0.4437(4) 0.3135(5) 0.034(3) Uani 1 1 d . . .
H9 H 0.1529 0.4575 0.2743 0.040 Uiso 1 1 calc R . .
C10 C 0.1682(7) 0.3918(4) 0.3222(5) 0.035(3) Uani 1 1 d . . .
H10 H 0.1826 0.3706 0.2898 0.042 Uiso 1 1 calc R . .
C11 C 0.1632(6) 0.3725(3) 0.3798(4) 0.026(2) Uani 1 1 d . . .
C12 C 0.1439(7) 0.4026(4) 0.4283(4) 0.033(2) Uani 1 1 d . . .
H12 H 0.1410 0.3887 0.4674 0.039 Uiso 1 1 calc R . .
C13 C 0.1291(6) 0.4539(4) 0.4175(4) 0.032(2) Uani 1 1 d . . .
H13 H 0.1166 0.4752 0.4503 0.038 Uiso 1 1 calc R . .
C14 C -0.0041(8) 0.7583(4) 0.1988(5) 0.043(3) Uani 1 1 d . . .
H14A H -0.0327 0.7840 0.1723 0.065 Uiso 1 1 calc R . .
H14B H 0.0553 0.7497 0.1846 0.065 Uiso 1 1 calc R . .
H14C H 0.0030 0.7718 0.2396 0.065 Uiso 1 1 calc R . .
C15 C -0.2363(7) 0.6676(5) 0.2210(6) 0.055(3) Uani 1 1 d . . .
H15A H -0.2917 0.6668 0.1951 0.083 Uiso 1 1 calc R . .
H15B H -0.2133 0.7024 0.2235 0.083 Uiso 1 1 calc R . .
H15C H -0.2494 0.6557 0.2611 0.083 Uiso 1 1 calc R . .
C16 C -0.1419(9) 0.5249(5) 0.2024(6) 0.063(4) Uani 1 1 d . . .
H16A H -0.1834 0.4964 0.2065 0.094 Uiso 1 1 calc R . .
H16B H -0.0852 0.5125 0.1872 0.094 Uiso 1 1 calc R . .
H16C H -0.1691 0.5497 0.1743 0.094 Uiso 1 1 calc R . .
C17 C 0.3508(6) 0.7730(4) 0.3807(4) 0.029(2) Uani 1 1 d . . .
C18 C 0.2823(6) 0.7926(4) 0.3418(4) 0.028(2) Uani 1 1 d . . .
H18 H 0.2370 0.7708 0.3249 0.033 Uiso 1 1 calc R . .
C19 C 0.2805(7) 0.8444(4) 0.3278(5) 0.034(3) Uani 1 1 d . . .
C20 C 0.3464(7) 0.8772(4) 0.3541(5) 0.037(3) Uani 1 1 d . . .
C21 C 0.4143(7) 0.8566(4) 0.3910(4) 0.030(2) Uani 1 1 d . . .
C22 C 0.4181(6) 0.8044(4) 0.4039(4) 0.026(2) Uani 1 1 d . . .
C23 C 0.4912(6) 0.7851(4) 0.4418(4) 0.024(2) Uani 1 1 d . . .
H23 H 0.5357 0.8086 0.4559 0.029 Uiso 1 1 calc R . .
C24 C 0.5816(7) 0.7262(4) 0.4907(4) 0.030(2) Uani 1 1 d . . .
C25 C 0.6654(7) 0.7432(4) 0.4744(5) 0.032(2) Uani 1 1 d . . .
H25 H 0.6708 0.7632 0.4395 0.039 Uiso 1 1 calc R . .
C26 C 0.7409(7) 0.7302(4) 0.5103(4) 0.032(2) Uani 1 1 d . . .
H26 H 0.7987 0.7416 0.4999 0.038 Uiso 1 1 calc R . .
C27 C 0.3513(7) 0.3177(4) 0.4247(5) 0.038(3) Uani 1 1 d . . .
H27 H 0.3559 0.3385 0.3904 0.046 Uiso 1 1 calc R . .
C28 C 0.2670(7) 0.2982(4) 0.4403(4) 0.032(2) Uani 1 1 d . . .
C29 C 0.5739(7) 0.6945(4) 0.5397(5) 0.033(2) Uani 1 1 d . . .
H29 H 0.5167 0.6811 0.5485 0.040 Uiso 1 1 calc R . .
C30 C 0.3520(6) 0.6702(4) 0.2537(4) 0.025(2) Uani 1 1 d . . .
H30A H 0.3889 0.6619 0.2194 0.030 Uiso 1 1 calc R . .
H30B H 0.3187 0.7017 0.2435 0.030 Uiso 1 1 calc R . .
C31 C 0.1338(6) 0.7082(3) 0.4562(4) 0.025(2) Uani 1 1 d . . .
H31A H 0.0978 0.7159 0.4911 0.030 Uiso 1 1 calc R . .
H31B H 0.1136 0.7317 0.4236 0.030 Uiso 1 1 calc R . .
C32 C 0.1997(6) 0.6241(3) 0.1911(4) 0.024(2) Uani 1 1 d . . .
C33 C 0.1446(7) 0.5830(4) 0.1756(5) 0.033(2) Uani 1 1 d . . .
H33 H 0.1474 0.5531 0.1991 0.039 Uiso 1 1 calc R . .
C34 C 0.0848(7) 0.5861(4) 0.1250(5) 0.040(3) Uani 1 1 d . . .
H34 H 0.0459 0.5586 0.1145 0.048 Uiso 1 1 calc R . .
C35 C 0.0830(8) 0.6294(4) 0.0907(5) 0.045(3) Uani 1 1 d . . .
H35 H 0.0435 0.6311 0.0559 0.054 Uiso 1 1 calc R . .
C36 C 0.1370(7) 0.6701(4) 0.1056(5) 0.043(3) Uani 1 1 d . . .
H36 H 0.1341 0.6998 0.0814 0.052 Uiso 1 1 calc R . .
C37 C 0.1954(7) 0.6679(4) 0.1558(5) 0.034(3) Uani 1 1 d . . .
H37 H 0.2327 0.6961 0.1663 0.041 Uiso 1 1 calc R . .
C38 C 0.5017(6) 0.7329(4) 0.2944(4) 0.028(2) Uani 1 1 d . . .
C39 C 0.4685(7) 0.7728(4) 0.2593(5) 0.033(2) Uani 1 1 d . . .
H39 H 0.4083 0.7715 0.2426 0.039 Uiso 1 1 calc R . .
C40 C 0.5203(7) 0.8137(4) 0.2485(5) 0.044(3) Uani 1 1 d . . .
H40 H 0.4963 0.8406 0.2242 0.052 Uiso 1 1 calc R . .
C41 C 0.6088(7) 0.8165(4) 0.2728(5) 0.038(3) Uani 1 1 d . . .
H41 H 0.6452 0.8452 0.2654 0.045 Uiso 1 1 calc R . .
C42 C 0.6429(7) 0.7770(4) 0.3080(5) 0.038(3) Uani 1 1 d . . .
H42 H 0.7030 0.7784 0.3247 0.045 Uiso 1 1 calc R . .
C43 C 0.5901(7) 0.7358(4) 0.3186(5) 0.033(3) Uani 1 1 d . . .
H43 H 0.6139 0.7089 0.3429 0.040 Uiso 1 1 calc R . .
C44 C 0.3308(6) 0.5602(4) 0.2500(5) 0.030(2) Uani 1 1 d . . .
C45 C 0.3718(7) 0.5525(4) 0.1952(5) 0.037(3) Uani 1 1 d . . .
H45 H 0.3655 0.5771 0.1642 0.045 Uiso 1 1 calc R . .
C46 C 0.4212(7) 0.5088(5) 0.1868(6) 0.049(3) Uani 1 1 d . . .
H46 H 0.4482 0.5029 0.1498 0.058 Uiso 1 1 calc R . .
C47 C 0.4309(7) 0.4735(4) 0.2338(6) 0.049(3) Uani 1 1 d . . .
H47 H 0.4664 0.4440 0.2287 0.058 Uiso 1 1 calc R . .
C48 C 0.3903(8) 0.4807(4) 0.2863(5) 0.045(3) Uani 1 1 d . . .
H48 H 0.3965 0.4560 0.3172 0.054 Uiso 1 1 calc R . .
C49 C 0.3405(7) 0.5237(4) 0.2946(5) 0.036(3) Uani 1 1 d . . .
H49 H 0.3122 0.5285 0.3313 0.043 Uiso 1 1 calc R . .
C50 C 0.5059(7) 0.6294(4) 0.3264(5) 0.032(2) Uani 1 1 d . . .
C51 C 0.5391(7) 0.6075(4) 0.2757(5) 0.038(3) Uani 1 1 d . . .
H51 H 0.5206 0.6199 0.2371 0.046 Uiso 1 1 calc R . .
C52 C 0.5993(8) 0.5673(4) 0.2814(6) 0.048(3) Uani 1 1 d . . .
H52 H 0.6200 0.5513 0.2467 0.057 Uiso 1 1 calc R . .
C53 C 0.6288(7) 0.5511(4) 0.3371(6) 0.046(3) Uani 1 1 d . . .
H53 H 0.6698 0.5235 0.3407 0.055 Uiso 1 1 calc R . .
C54 C 0.5997(7) 0.5743(4) 0.3888(5) 0.042(3) Uani 1 1 d . . .
H54 H 0.6216 0.5633 0.4274 0.050 Uiso 1 1 calc R . .
C55 C 0.5387(6) 0.6133(4) 0.3825(5) 0.032(2) Uani 1 1 d . . .
H55 H 0.5186 0.6295 0.4173 0.039 Uiso 1 1 calc R . .
C56 C -0.0129(6) 0.6473(4) 0.4202(4) 0.026(2) Uani 1 1 d . . .
C57 C -0.0584(6) 0.6908(4) 0.4012(4) 0.031(2) Uani 1 1 d . . .
H57 H -0.0259 0.7216 0.3983 0.038 Uiso 1 1 calc R . .
C58 C -0.1501(7) 0.6903(4) 0.3864(5) 0.036(3) Uani 1 1 d . . .
H58 H -0.1800 0.7204 0.3734 0.043 Uiso 1 1 calc R . .
C59 C -0.1988(7) 0.6451(4) 0.3907(5) 0.038(3) Uani 1 1 d . . .
H59 H -0.2617 0.6444 0.3805 0.046 Uiso 1 1 calc R . .
C60 C -0.1555(7) 0.6024(4) 0.4096(5) 0.038(3) Uani 1 1 d . . .
H60 H -0.1889 0.5720 0.4132 0.045 Uiso 1 1 calc R . .
C61 C -0.0638(7) 0.6022(4) 0.4239(4) 0.035(3) Uani 1 1 d . . .
H61 H -0.0348 0.5716 0.4362 0.042 Uiso 1 1 calc R . .
C62 C 0.2512(8) 0.7892(4) 0.4965(5) 0.040(3) Uani 1 1 d . . .
C63 C 0.1878(8) 0.8222(4) 0.4713(5) 0.045(3) Uani 1 1 d . . .
H63 H 0.1431 0.8099 0.4429 0.054 Uiso 1 1 calc R . .
C64 C 0.1885(11) 0.8734(5) 0.4869(7) 0.069(4) Uani 1 1 d . . .
H64 H 0.1439 0.8952 0.4690 0.083 Uiso 1 1 calc R . .
C65 C 0.2502(13) 0.8926(6) 0.5264(7) 0.080(5) Uani 1 1 d . . .
H65 H 0.2495 0.9274 0.5371 0.096 Uiso 1 1 calc R . .
C66 C 0.3150(12) 0.8601(6) 0.5513(6) 0.072(5) Uani 1 1 d . . .
H66 H 0.3599 0.8734 0.5789 0.087 Uiso 1 1 calc R . .
C67 C 0.3172(9) 0.8081(5) 0.5374(5) 0.058(4) Uani 1 1 d . . .
H67 H 0.3623 0.7865 0.5553 0.070 Uiso 1 1 calc R . .
C68 C 0.1223(6) 0.6070(4) 0.5000(4) 0.028(2) Uani 1 1 d . . .
C69 C 0.1753(7) 0.5637(4) 0.5008(4) 0.033(2) Uani 1 1 d . . .
H69 H 0.2040 0.5536 0.4657 0.039 Uiso 1 1 calc R . .
C70 C 0.1866(7) 0.5348(4) 0.5532(5) 0.040(3) Uani 1 1 d . . .
H70 H 0.2225 0.5050 0.5537 0.047 Uiso 1 1 calc R . .
C71 C 0.1456(8) 0.5496(5) 0.6039(5) 0.045(3) Uani 1 1 d . . .
H71 H 0.1540 0.5304 0.6396 0.054 Uiso 1 1 calc R . .
C72 C 0.0918(7) 0.5927(4) 0.6032(4) 0.040(3) Uani 1 1 d . . .
H72 H 0.0636 0.6032 0.6383 0.048 Uiso 1 1 calc R . .
C73 C 0.1492(8) 0.8354(5) 0.2633(6) 0.053(3) Uani 1 1 d . . .
H73A H 0.1062 0.8560 0.2391 0.080 Uiso 1 1 calc R . .
H73B H 0.1172 0.8171 0.2938 0.080 Uiso 1 1 calc R . .
H73C H 0.1784 0.8111 0.2375 0.080 Uiso 1 1 calc R . .
C74 C 0.0802(7) 0.6197(4) 0.5517(4) 0.032(2) Uani 1 1 d . . .
H74 H 0.0417 0.6485 0.5511 0.038 Uiso 1 1 calc R . .
C75 C 0.2771(8) 0.6926(5) 0.5506(5) 0.047(3) Uani 1 1 d . . .
C76 C 0.3350(9) 0.6521(5) 0.5585(5) 0.054(3) Uani 1 1 d . . .
H76 H 0.3631 0.6383 0.5250 0.065 Uiso 1 1 calc R . .
C77 C 0.3526(10) 0.6315(6) 0.6149(6) 0.069(4) Uani 1 1 d . . .
H77 H 0.3929 0.6037 0.6204 0.083 Uiso 1 1 calc R . .
C78 C 0.3118(15) 0.6513(8) 0.6615(7) 0.103(8) Uani 1 1 d . . .
H78 H 0.3218 0.6361 0.6998 0.124 Uiso 1 1 calc R . .
C79 C 0.2564(14) 0.6927(8) 0.6563(6) 0.095(7) Uani 1 1 d . . .
H79 H 0.2316 0.7066 0.6910 0.114 Uiso 1 1 calc R . .
C80 C 0.2360(10) 0.7145(6) 0.6001(5) 0.076(5) Uani 1 1 d . . .
H80 H 0.1964 0.7426 0.5955 0.091 Uiso 1 1 calc R . .
C81 C 0.5377(11) 0.9135(6) 0.3845(8) 0.091(5) Uani 1 1 d . . .
H81A H 0.5771 0.9350 0.4103 0.137 Uiso 1 1 calc R . .
H81B H 0.5046 0.9345 0.3546 0.137 Uiso 1 1 calc R . .
H81C H 0.5744 0.8886 0.3641 0.137 Uiso 1 1 calc R . .
C82 C 0.2846(10) 0.9554(5) 0.3780(7) 0.071(4) Uani 1 1 d . . .
H82A H 0.2855 0.9913 0.3668 0.107 Uiso 1 1 calc R . .
H82B H 0.3054 0.9517 0.4202 0.107 Uiso 1 1 calc R . .
H82C H 0.2230 0.9423 0.3723 0.107 Uiso 1 1 calc R . .
O1 O -0.0586(5) 0.7146(3) 0.1986(3) 0.0364(17) Uani 1 1 d . . .
O2 O -0.1697(5) 0.6353(3) 0.1964(4) 0.049(2) Uani 1 1 d . . .
O3 O -0.1238(5) 0.5488(3) 0.2609(3) 0.0431(19) Uani 1 1 d . . .
O4 O 0.2165(5) 0.8678(3) 0.2921(3) 0.0380(18) Uani 1 1 d . . .
O5 O 0.3438(5) 0.9271(3) 0.3406(3) 0.0431(19) Uani 1 1 d . . .
O6 O 0.4762(5) 0.8881(3) 0.4196(3) 0.046(2) Uani 1 1 d . . .
O7 O 0.0957(5) 0.2886(3) 0.4165(3) 0.0425(19) Uani 1 1 d . . .
O8 O 0.1964(5) 0.2851(3) 0.3336(3) 0.045(2) Uani 1 1 d . . .
P1 P 0.26820(16) 0.61839(10) 0.26147(11) 0.0252(6) Uani 1 1 d . . .
P2 P 0.42867(17) 0.68276(10) 0.31905(11) 0.0270(6) Uani 1 1 d . . .
P3 P 0.10752(17) 0.64410(10) 0.43189(11) 0.0247(6) Uani 1 1 d . . .
P4 P 0.25408(18) 0.72237(10) 0.47739(12) 0.0316(6) Uani 1 1 d . . .
S1 S 0.17361(18) 0.30683(10) 0.38940(12) 0.0350(7) Uani 1 1 d . . .
Pd1 Pd 0.18972(5) 0.62242(3) 0.34908(3) 0.0240(2) Uani 1 1 d . . .
Pd2 Pd 0.34637(5) 0.69925(3) 0.40110(3) 0.0258(2) Uani 1 1 d . . .
Cl1 Cl 0.32710(15) 0.60903(9) 0.41303(10) 0.0286(6) Uani 1 1 d . . .
P5 P 0.9014(2) 0.84221(12) 0.34722(14) 0.0463(8) Uani 1 1 d . . .
F1 F 0.8663(4) 0.7968(2) 0.3056(3) 0.0534(18) Uani 1 1 d . . .
F2 F 0.8133(5) 0.8722(3) 0.3281(4) 0.073(2) Uani 1 1 d . . .
F3 F 0.9918(4) 0.8104(2) 0.3661(3) 0.0549(18) Uani 1 1 d . . .
F4 F 0.9504(4) 0.8657(2) 0.2921(3) 0.0560(19) Uani 1 1 d . . .
F5 F 0.8520(5) 0.8171(3) 0.4024(3) 0.070(2) Uani 1 1 d . . .
F6 F 0.9386(6) 0.8873(3) 0.3886(4) 0.089(3) Uani 1 1 d . . .
N1 N 0.1134(5) 0.5259(3) 0.3505(4) 0.031(2) Uani 1 1 d . . .
N2 N 0.5019(5) 0.7395(3) 0.4582(4) 0.033(2) Uani 1 1 d . . .
C1S C 0.6773(10) 0.4466(7) 0.0315(6) 0.160(9) Uani 1 1 d DU . .
H1S H 0.6503 0.4152 0.0481 0.192 Uiso 1 1 calc R . .
Cl1S Cl 0.5920(9) 0.4774(5) -0.0078(5) 0.146(4) Uani 0.50 1 d PDU . .
Cl2S Cl 0.7547(8) 0.4270(6) -0.0170(5) 0.155(5) Uani 0.50 1 d PDU . .
Cl3S Cl 0.7201(9) 0.4808(3) 0.0916(4) 0.134(4) Uani 0.50 1 d PDU . .
C2S C 0.4515(9) 0.4979(7) 0.4544(10) 0.052(7) Uani 0.50 1 d PD . .
H2S H 0.4575 0.5203 0.4187 0.062 Uiso 0.50 1 calc PR . .
Cl4S Cl 0.3472(4) 0.4668(2) 0.4479(3) 0.0572(17) Uani 0.50 1 d PD . .
Cl5S Cl 0.4628(12) 0.5346(6) 0.5200(7) 0.081(5) Uani 0.50 1 d PD . .
Cl6S Cl 0.5407(14) 0.4538(7) 0.4579(10) 0.126(9) Uani 0.50 1 d PD . .
O1S O 0.5713(11) 0.3492(5) -0.1242(6) 0.142(6) Uani 1 1 d U . .
C3S C 0.5240(13) 0.3273(6) -0.0909(7) 0.088(5) Uani 1 1 d U . .
C4S C 0.4538(10) 0.2998(5) -0.1244(7) 0.076(4) Uani 1 1 d U . .
H4S1 H 0.4654 0.3007 -0.1671 0.114 Uiso 1 1 calc R . .
H4S2 H 0.3952 0.3155 -0.1181 0.114 Uiso 1 1 calc R . .
H4S3 H 0.4532 0.2646 -0.1106 0.114 Uiso 1 1 calc R . .
C5S C 0.5401(9) 0.3267(5) -0.0279(5) 0.060(4) Uani 1 1 d U . .
H5S1 H 0.6023 0.3373 -0.0177 0.090 Uiso 1 1 calc R . .
H5S2 H 0.5308 0.2923 -0.0129 0.090 Uiso 1 1 calc R . .
H5S3 H 0.4983 0.3500 -0.0095 0.090 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.382(13) . ?
C1 C6 1.386(13) . ?
C1 Pd1 1.996(9) . ?
C2 C3 1.416(13) . ?
C3 O1 1.367(11) . ?
C3 C4 1.381(14) . ?
C4 C5 1.360(14) . ?
C4 O2 1.372(12) . ?
C5 O3 1.403(12) . ?
C5 C6 1.419(13) . ?
C6 C7 1.459(14) . ?
C7 N1 1.284(12) . ?
C8 C13 1.385(13) . ?
C8 N1 1.388(12) . ?
C8 C9 1.390(14) . ?
C9 C10 1.405(14) . ?
C10 C11 1.390(14) . ?
C11 C12 1.386(13) . ?
C11 S1 1.754(9) . ?
C12 C13 1.391(14) . ?
C14 O1 1.411(12) . ?
C15 O2 1.437(13) . ?
C16 O3 1.464(13) . ?
C17 C22 1.379(13) . ?
C17 C18 1.400(13) . ?
C17 Pd2 2.002(10) . ?
C18 C19 1.404(13) . ?
C19 O4 1.355(12) . ?
C19 C20 1.410(14) . ?
C20 O5 1.354(12) . ?
C20 C21 1.378(14) . ?
C21 O6 1.370(11) . ?
C21 C22 1.409(13) . ?
C22 C23 1.434(13) . ?
C23 N2 1.266(12) . ?
C24 C25 1.389(14) . ?
C24 C29 1.390(14) . ?
C24 N2 1.398(12) . ?
C25 C26 1.385(13) . ?
C26 C28 1.345(14) 3_666 ?
C27 C29 1.368(14) 3_666 ?
C27 C28 1.414(15) . ?
C28 C26 1.345(14) 3_666 ?
C28 S1 1.761(10) . ?
C29 C27 1.368(14) 3_666 ?
C30 P2 1.833(9) . ?
C30 P1 1.863(9) . ?
C31 P3 1.816(9) . ?
C31 P4 1.859(9) . ?
C32 C33 1.391(13) . ?
C32 C37 1.403(13) . ?
C32 P1 1.832(9) . ?
C33 C34 1.401(14) . ?
C34 C35 1.375(15) . ?
C35 C36 1.372(15) . ?
C36 C37 1.382(13) . ?
C38 C39 1.389(13) . ?
C38 C43 1.395(14) . ?
C38 P2 1.816(9) . ?
C39 C40 1.355(14) . ?
C40 C41 1.396(14) . ?
C41 C42 1.386(15) . ?
C42 C43 1.368(14) . ?
C44 C49 1.388(14) . ?
C44 C45 1.413(14) . ?
C44 P1 1.822(10) . ?
C45 C46 1.385(15) . ?
C46 C47 1.407(16) . ?
C47 C48 1.361(16) . ?
C48 C49 1.373(14) . ?
C50 C51 1.387(15) . ?
C50 C55 1.388(14) . ?
C50 P2 1.819(11) . ?
C51 C52 1.388(15) . ?
C52 C53 1.367(16) . ?
C53 C54 1.396(16) . ?
C54 C55 1.373(14) . ?
C56 C57 1.389(13) . ?
C56 C61 1.416(13) . ?
C56 P3 1.794(10) . ?
C57 C58 1.383(14) . ?
C58 C59 1.402(14) . ?
C59 C60 1.354(15) . ?
C60 C61 1.381(14) . ?
C62 C63 1.382(16) . ?
C62 C67 1.395(16) . ?
C62 P4 1.816(11) . ?
C63 C64 1.398(16) . ?
C64 C65 1.34(2) . ?
C65 C66 1.38(2) . ?
C66 C67 1.410(18) . ?
C68 C74 1.384(13) . ?
C68 C69 1.388(14) . ?
C68 P3 1.813(9) . ?
C69 C70 1.401(14) . ?
C70 C71 1.370(16) . ?
C71 C72 1.390(15) . ?
C72 C74 1.357(14) . ?
C73 O4 1.441(13) . ?
C75 C76 1.377(17) . ?
C75 C80 1.417(17) . ?
C75 P4 1.831(12) . ?
C76 C77 1.384(16) . ?
C77 C78 1.34(2) . ?
C78 C79 1.37(3) . ?
C79 C80 1.40(2) . ?
C81 O6 1.406(16) . ?
C82 O5 1.451(14) . ?
O7 S1 1.419(8) . ?
O8 S1 1.431(8) . ?
P1 Pd1 2.334(3) . ?
P2 Pd2 2.299(3) . ?
P3 Pd1 2.342(3) . ?
P4 Pd2 2.326(3) . ?
Pd1 Cl1 2.452(2) . ?
Pd1 Pd2 3.2536(10) . ?
Pd2 Cl1 2.416(2) . ?
P5 F2 1.569(8) . ?
P5 F1 1.588(7) . ?
P5 F6 1.589(8) . ?
P5 F4 1.589(7) . ?
P5 F5 1.612(8) . ?
P5 F3 1.619(7) . ?
C1S Cl2S 1.701(10) . ?
C1S Cl1S 1.708(10) . ?
C1S Cl3S 1.714(9) . ?
C2S Cl4S 1.751(15) . ?
C2S Cl5S 1.759(16) . ?
C2S Cl6S 1.761(15) . ?
Cl5S Cl6S 0.58(3) 3_666 ?
Cl5S C2S 1.61(3) 3_666 ?
Cl5S Cl5S 2.34(3) 3_666 ?
Cl6S Cl5S 0.58(3) 3_666 ?
O1S C3S 1.198(17) . ?
C3S C5S 1.414(18) . ?
C3S C4S 1.45(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
C2 C1 C6 119.2(9) . . ?
C2 C1 Pd1 121.8(7) . . ?
C6 C1 Pd1 119.0(7) . . ?
C1 C2 C3 119.9(9) . . ?
O1 C3 C4 114.2(9) . . ?
O1 C3 C2 124.9(9) . . ?
C4 C3 C2 120.9(9) . . ?
C5 C4 O2 119.8(9) . . ?
C5 C4 C3 118.3(9) . . ?
O2 C4 C3 121.7(9) . . ?
C4 C5 O3 120.9(9) . . ?
C4 C5 C6 121.8(9) . . ?
O3 C5 C6 117.2(9) . . ?
C1 C6 C5 119.4(9) . . ?
C1 C6 C7 123.5(9) . . ?
C5 C6 C7 117.1(9) . . ?
N1 C7 C6 125.5(9) . . ?
C13 C8 N1 122.0(9) . . ?
C13 C8 C9 118.2(9) . . ?
N1 C8 C9 119.7(9) . . ?
C8 C9 C10 121.3(10) . . ?
C11 C10 C9 117.9(9) . . ?
C12 C11 C10 122.5(9) . . ?
C12 C11 S1 119.5(8) . . ?
C10 C11 S1 117.8(8) . . ?
C11 C12 C13 117.4(9) . . ?
C8 C13 C12 122.6(10) . . ?
C22 C17 C18 119.8(9) . . ?
C22 C17 Pd2 122.1(7) . . ?
C18 C17 Pd2 118.1(7) . . ?
C17 C18 C19 120.3(9) . . ?
O4 C19 C18 125.4(9) . . ?
O4 C19 C20 114.5(9) . . ?
C18 C19 C20 120.0(10) . . ?
O5 C20 C21 121.9(9) . . ?
O5 C20 C19 119.6(9) . . ?
C21 C20 C19 118.5(9) . . ?
O6 C21 C20 119.4(9) . . ?
O6 C21 C22 118.6(9) . . ?
C20 C21 C22 121.8(9) . . ?
C17 C22 C21 119.5(9) . . ?
C17 C22 C23 121.1(9) . . ?
C21 C22 C23 119.4(9) . . ?
N2 C23 C22 126.1(9) . . ?
C25 C24 C29 120.9(9) . . ?
C25 C24 N2 121.9(9) . . ?
C29 C24 N2 117.3(9) . . ?
C26 C25 C24 118.5(9) . . ?
C28 C26 C25 120.6(10) 3_666 . ?
C29 C27 C28 118.2(9) 3_666 . ?
C26 C28 C27 121.5(9) 3_666 . ?
C26 C28 S1 120.2(8) 3_666 . ?
C27 C28 S1 118.0(8) . . ?
C27 C29 C24 120.1(10) 3_666 . ?
P2 C30 P1 116.6(5) . . ?
P3 C31 P4 116.8(5) . . ?
C33 C32 C37 119.7(9) . . ?
C33 C32 P1 116.3(7) . . ?
C37 C32 P1 123.9(7) . . ?
C32 C33 C34 119.6(9) . . ?
C35 C34 C33 119.4(10) . . ?
C36 C35 C34 121.5(10) . . ?
C35 C36 C37 119.8(10) . . ?
C36 C37 C32 120.0(10) . . ?
C39 C38 C43 118.4(9) . . ?
C39 C38 P2 121.7(7) . . ?
C43 C38 P2 119.1(7) . . ?
C40 C39 C38 121.2(9) . . ?
C39 C40 C41 120.2(10) . . ?
C42 C41 C40 119.2(10) . . ?
C43 C42 C41 120.1(10) . . ?
C42 C43 C38 120.8(10) . . ?
C49 C44 C45 119.4(9) . . ?
C49 C44 P1 121.3(8) . . ?
C45 C44 P1 119.3(8) . . ?
C46 C45 C44 119.6(10) . . ?
C45 C46 C47 119.0(11) . . ?
C48 C47 C46 121.3(10) . . ?
C47 C48 C49 119.9(11) . . ?
C48 C49 C44 120.8(10) . . ?
C51 C50 C55 119.2(10) . . ?
C51 C50 P2 120.0(8) . . ?
C55 C50 P2 120.5(8) . . ?
C50 C51 C52 119.9(11) . . ?
C53 C52 C51 119.8(11) . . ?
C52 C53 C54 121.1(11) . . ?
C55 C54 C53 118.5(11) . . ?
C54 C55 C50 121.3(11) . . ?
C57 C56 C61 117.5(9) . . ?
C57 C56 P3 123.2(7) . . ?
C61 C56 P3 118.9(7) . . ?
C58 C57 C56 121.4(9) . . ?
C57 C58 C59 119.8(10) . . ?
C60 C59 C58 119.5(10) . . ?
C59 C60 C61 121.4(10) . . ?
C60 C61 C56 120.4(10) . . ?
C63 C62 C67 118.8(11) . . ?
C63 C62 P4 122.7(9) . . ?
C67 C62 P4 118.5(10) . . ?
C62 C63 C64 120.8(12) . . ?
C65 C64 C63 121.9(15) . . ?
C64 C65 C66 117.9(14) . . ?
C65 C66 C67 122.6(14) . . ?
C62 C67 C66 118.0(14) . . ?
C74 C68 C69 118.0(9) . . ?
C74 C68 P3 122.0(8) . . ?
C69 C68 P3 119.9(7) . . ?
C68 C69 C70 120.1(10) . . ?
C71 C70 C69 119.8(10) . . ?
C70 C71 C72 120.4(10) . . ?
C74 C72 C71 119.1(10) . . ?
C72 C74 C68 122.6(10) . . ?
C76 C75 C80 120.6(12) . . ?
C76 C75 P4 122.3(9) . . ?
C80 C75 P4 117.1(12) . . ?
C75 C76 C77 120.6(14) . . ?
C78 C77 C76 118.9(17) . . ?
C77 C78 C79 122.7(16) . . ?
C78 C79 C80 120.3(16) . . ?
C79 C80 C75 116.9(17) . . ?
C3 O1 C14 118.8(8) . . ?
C4 O2 C15 113.5(8) . . ?
C5 O3 C16 113.7(8) . . ?
C19 O4 C73 116.1(8) . . ?
C20 O5 C82 112.6(9) . . ?
C21 O6 C81 117.9(10) . . ?
C44 P1 C32 102.3(4) . . ?
C44 P1 C30 105.0(5) . . ?
C32 P1 C30 101.7(4) . . ?
C44 P1 Pd1 116.0(3) . . ?
C32 P1 Pd1 115.9(3) . . ?
C30 P1 Pd1 114.3(3) . . ?
C38 P2 C50 102.1(4) . . ?
C38 P2 C30 104.2(4) . . ?
C50 P2 C30 107.0(5) . . ?
C38 P2 Pd2 117.1(3) . . ?
C50 P2 Pd2 115.7(3) . . ?
C30 P2 Pd2 109.7(3) . . ?
C56 P3 C68 102.8(4) . . ?
C56 P3 C31 101.3(4) . . ?
C68 P3 C31 103.8(4) . . ?
C56 P3 Pd1 117.0(3) . . ?
C68 P3 Pd1 119.1(3) . . ?
C31 P3 Pd1 110.6(3) . . ?
C62 P4 C75 102.3(5) . . ?
C62 P4 C31 102.7(5) . . ?
C75 P4 C31 105.8(5) . . ?
C62 P4 Pd2 116.7(3) . . ?
C75 P4 Pd2 116.9(4) . . ?
C31 P4 Pd2 110.9(3) . . ?
O7 S1 O8 118.2(5) . . ?
O7 S1 C11 108.7(5) . . ?
O8 S1 C11 108.3(5) . . ?
O7 S1 C28 108.1(5) . . ?
O8 S1 C28 107.3(5) . . ?
C11 S1 C28 105.6(4) . . ?
C1 Pd1 P1 88.9(3) . . ?
C1 Pd1 P3 87.8(3) . . ?
P1 Pd1 P3 168.20(9) . . ?
C1 Pd1 Cl1 175.6(3) . . ?
P1 Pd1 Cl1 92.60(9) . . ?
P3 Pd1 Cl1 91.54(9) . . ?
C1 Pd1 Pd2 136.7(3) . . ?
P1 Pd1 Pd2 87.07(7) . . ?
P3 Pd1 Pd2 87.58(7) . . ?
Cl1 Pd1 Pd2 47.60(6) . . ?
C17 Pd2 P2 88.7(3) . . ?
C17 Pd2 P4 86.5(3) . . ?
P2 Pd2 P4 173.61(10) . . ?
C17 Pd2 Cl1 171.8(3) . . ?
P2 Pd2 Cl1 88.41(9) . . ?
P4 Pd2 Cl1 95.75(9) . . ?
C17 Pd2 Pd1 123.8(3) . . ?
P2 Pd2 Pd1 89.82(7) . . ?
P4 Pd2 Pd1 89.31(7) . . ?
Cl1 Pd2 Pd1 48.53(6) . . ?
Pd2 Cl1 Pd1 83.87(8) . . ?
F2 P5 F1 88.8(4) . . ?
F2 P5 F6 92.2(5) . . ?
F1 P5 F6 178.8(5) . . ?
F2 P5 F4 90.1(4) . . ?
F1 P5 F4 89.4(4) . . ?
F6 P5 F4 90.0(4) . . ?
F2 P5 F5 90.6(4) . . ?
F1 P5 F5 89.4(4) . . ?
F6 P5 F5 91.2(5) . . ?
F4 P5 F5 178.6(4) . . ?
F2 P5 F3 179.0(5) . . ?
F1 P5 F3 90.1(4) . . ?
F6 P5 F3 88.9(4) . . ?
F4 P5 F3 89.8(4) . . ?
F5 P5 F3 89.5(4) . . ?
C7 N1 C8 116.5(8) . . ?
C23 N2 C24 118.6(8) . . ?
Cl2S C1S Cl1S 108.9(12) . . ?
Cl2S C1S Cl3S 115.2(11) . . ?
Cl1S C1S Cl3S 112.7(10) . . ?
Cl4S C2S Cl5S 111.9(12) . . ?
Cl4S C2S Cl6S 110.7(12) . . ?
Cl5S C2S Cl6S 106.8(13) . . ?
Cl6S Cl5S C2S 95(3) 3_666 3_666 ?
Cl6S Cl5S C2S 169(4) 3_666 . ?
C2S Cl5S C2S 92.3(13) 3_666 . ?
Cl6S Cl5S Cl5S 143(4) 3_666 3_666 ?
C2S Cl5S Cl5S 48.7(10) 3_666 3_666 ?
C2S Cl5S Cl5S 43.6(7) . 3_666 ?
Cl5S Cl6S C2S 66(3) 3_666 . ?
O1S C3S C5S 123.5(17) . . ?
O1S C3S C4S 110.5(15) . . ?
C5S C3S C4S 125.9(14) . . ?

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
C6 C1 C2 C3 -0.7(14) . . . . ?
Pd1 C1 C2 C3 178.0(7) . . . . ?
C1 C2 C3 O1 -175.8(9) . . . . ?
C1 C2 C3 C4 6.5(15) . . . . ?
O1 C3 C4 C5 175.5(9) . . . . ?
C2 C3 C4 C5 -6.6(15) . . . . ?
O1 C3 C4 O2 0.1(14) . . . . ?
C2 C3 C4 O2 178.1(9) . . . . ?
O2 C4 C5 O3 -7.1(15) . . . . ?
C3 C4 C5 O3 177.4(9) . . . . ?
O2 C4 C5 C6 176.5(9) . . . . ?
C3 C4 C5 C6 1.1(15) . . . . ?
C2 C1 C6 C5 -4.6(14) . . . . ?
Pd1 C1 C6 C5 176.6(7) . . . . ?
C2 C1 C6 C7 172.7(9) . . . . ?
Pd1 C1 C6 C7 -6.0(13) . . . . ?
C4 C5 C6 C1 4.6(15) . . . . ?
O3 C5 C6 C1 -171.9(9) . . . . ?
C4 C5 C6 C7 -173.0(10) . . . . ?
O3 C5 C6 C7 10.6(13) . . . . ?
C1 C6 C7 N1 8.3(16) . . . . ?
C5 C6 C7 N1 -174.3(9) . . . . ?
C13 C8 C9 C10 -0.4(15) . . . . ?
N1 C8 C9 C10 -178.7(9) . . . . ?
C8 C9 C10 C11 1.3(15) . . . . ?
C9 C10 C11 C12 -1.2(15) . . . . ?
C9 C10 C11 S1 173.9(7) . . . . ?
C10 C11 C12 C13 0.2(15) . . . . ?
S1 C11 C12 C13 -174.9(7) . . . . ?
N1 C8 C13 C12 177.5(9) . . . . ?
C9 C8 C13 C12 -0.7(15) . . . . ?
C11 C12 C13 C8 0.8(15) . . . . ?
C22 C17 C18 C19 -1.9(14) . . . . ?
Pd2 C17 C18 C19 177.7(7) . . . . ?
C17 C18 C19 O4 -178.2(9) . . . . ?
C17 C18 C19 C20 -1.6(14) . . . . ?
O4 C19 C20 O5 -2.7(14) . . . . ?
C18 C19 C20 O5 -179.6(9) . . . . ?
O4 C19 C20 C21 -179.8(9) . . . . ?
C18 C19 C20 C21 3.3(15) . . . . ?
O5 C20 C21 O6 6.5(16) . . . . ?
C19 C20 C21 O6 -176.5(9) . . . . ?
O5 C20 C21 C22 -178.5(9) . . . . ?
C19 C20 C21 C22 -1.4(16) . . . . ?
C18 C17 C22 C21 3.7(14) . . . . ?
Pd2 C17 C22 C21 -175.8(7) . . . . ?
C18 C17 C22 C23 -177.4(8) . . . . ?
Pd2 C17 C22 C23 3.1(13) . . . . ?
O6 C21 C22 C17 173.0(9) . . . . ?
C20 C21 C22 C17 -2.1(15) . . . . ?
O6 C21 C22 C23 -5.9(14) . . . . ?
C20 C21 C22 C23 179.0(9) . . . . ?
C17 C22 C23 N2 -0.7(15) . . . . ?
C21 C22 C23 N2 178.2(10) . . . . ?
C29 C24 C25 C26 -3.9(15) . . . . ?
N2 C24 C25 C26 177.2(9) . . . . ?
C24 C25 C26 C28 0.2(15) . . . 3_666 ?
C29 C27 C28 C26 1.9(15) 3_666 . . 3_666 ?
C29 C27 C28 S1 -171.8(8) 3_666 . . . ?
C25 C24 C29 C27 4.7(15) . . . 3_666 ?
N2 C24 C29 C27 -176.3(9) . . . 3_666 ?
C37 C32 C33 C34 -0.5(15) . . . . ?
P1 C32 C33 C34 174.9(8) . . . . ?
C32 C33 C34 C35 1.4(16) . . . . ?
C33 C34 C35 C36 -1.5(17) . . . . ?
C34 C35 C36 C37 0.7(18) . . . . ?
C35 C36 C37 C32 0.3(17) . . . . ?
C33 C32 C37 C36 -0.3(15) . . . . ?
P1 C32 C37 C36 -175.3(8) . . . . ?
C43 C38 C39 C40 0.3(16) . . . . ?
P2 C38 C39 C40 170.1(9) . . . . ?
C38 C39 C40 C41 -0.2(17) . . . . ?
C39 C40 C41 C42 0.1(17) . . . . ?
C40 C41 C42 C43 -0.1(16) . . . . ?
C41 C42 C43 C38 0.1(16) . . . . ?
C39 C38 C43 C42 -0.2(15) . . . . ?
P2 C38 C43 C42 -170.4(8) . . . . ?
C49 C44 C45 C46 -0.3(15) . . . . ?
P1 C44 C45 C46 178.5(8) . . . . ?
C44 C45 C46 C47 -1.2(16) . . . . ?
C45 C46 C47 C48 2.1(17) . . . . ?
C46 C47 C48 C49 -1.4(18) . . . . ?
C47 C48 C49 C44 -0.2(17) . . . . ?
C45 C44 C49 C48 1.0(16) . . . . ?
P1 C44 C49 C48 -177.8(9) . . . . ?
C55 C50 C51 C52 4.8(15) . . . . ?
P2 C50 C51 C52 178.8(8) . . . . ?
C50 C51 C52 C53 -2.9(16) . . . . ?
C51 C52 C53 C54 -0.3(17) . . . . ?
C52 C53 C54 C55 1.6(16) . . . . ?
C53 C54 C55 C50 0.4(15) . . . . ?
C51 C50 C55 C54 -3.5(14) . . . . ?
P2 C50 C55 C54 -177.5(8) . . . . ?
C61 C56 C57 C58 0.1(15) . . . . ?
P3 C56 C57 C58 172.8(8) . . . . ?
C56 C57 C58 C59 0.2(16) . . . . ?
C57 C58 C59 C60 0.3(16) . . . . ?
C58 C59 C60 C61 -1.1(17) . . . . ?
C59 C60 C61 C56 1.4(16) . . . . ?
C57 C56 C61 C60 -0.8(14) . . . . ?
P3 C56 C61 C60 -173.9(8) . . . . ?
C67 C62 C63 C64 -1.1(16) . . . . ?
P4 C62 C63 C64 -179.5(9) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C64 C65 C66 C67 -1(2) . . . . ?
C63 C62 C67 C66 0.7(16) . . . . ?
P4 C62 C67 C66 179.2(9) . . . . ?
C65 C66 C67 C62 0.4(19) . . . . ?
C74 C68 C69 C70 -1.4(14) . . . . ?
P3 C68 C69 C70 -179.7(8) . . . . ?
C68 C69 C70 C71 -0.4(15) . . . . ?
C69 C70 C71 C72 1.0(16) . . . . ?
C70 C71 C72 C74 0.3(16) . . . . ?
C71 C72 C74 C68 -2.2(16) . . . . ?
C69 C68 C74 C72 2.8(15) . . . . ?
P3 C68 C74 C72 -179.0(8) . . . . ?
C80 C75 C76 C77 1.3(17) . . . . ?
P4 C75 C76 C77 178.3(9) . . . . ?
C75 C76 C77 C78 0.5(19) . . . . ?
C76 C77 C78 C79 -3(2) . . . . ?
C77 C78 C79 C80 4(3) . . . . ?
C78 C79 C80 C75 -2(2) . . . . ?
C76 C75 C80 C79 -0.7(18) . . . . ?
P4 C75 C80 C79 -177.8(10) . . . . ?
C4 C3 O1 C14 178.4(9) . . . . ?
C2 C3 O1 C14 0.6(14) . . . . ?
C5 C4 O2 C15 111.8(11) . . . . ?
C3 C4 O2 C15 -72.9(13) . . . . ?
C4 C5 O3 C16 67.4(13) . . . . ?
C6 C5 O3 C16 -116.1(10) . . . . ?
C18 C19 O4 C73 -4.7(14) . . . . ?
C20 C19 O4 C73 178.6(9) . . . . ?
C21 C20 O5 C82 -97.4(13) . . . . ?
C19 C20 O5 C82 85.6(12) . . . . ?
C20 C21 O6 C81 -69.1(14) . . . . ?
C22 C21 O6 C81 115.7(12) . . . . ?
C49 C44 P1 C32 -135.2(8) . . . . ?
C45 C44 P1 C32 46.0(9) . . . . ?
C49 C44 P1 C30 118.9(8) . . . . ?
C45 C44 P1 C30 -59.9(9) . . . . ?
C49 C44 P1 Pd1 -8.1(10) . . . . ?
C45 C44 P1 Pd1 173.1(7) . . . . ?
C33 C32 P1 C44 56.1(8) . . . . ?
C37 C32 P1 C44 -128.7(8) . . . . ?
C33 C32 P1 C30 164.4(8) . . . . ?
C37 C32 P1 C30 -20.4(9) . . . . ?
C33 C32 P1 Pd1 -71.0(8) . . . . ?
C37 C32 P1 Pd1 104.1(8) . . . . ?
P2 C30 P1 C44 -80.0(6) . . . . ?
P2 C30 P1 C32 173.7(5) . . . . ?
P2 C30 P1 Pd1 48.1(6) . . . . ?
C39 C38 P2 C50 151.8(9) . . . . ?
C43 C38 P2 C50 -38.5(9) . . . . ?
C39 C38 P2 C30 40.5(10) . . . . ?
C43 C38 P2 C30 -149.7(8) . . . . ?
C39 C38 P2 Pd2 -80.8(9) . . . . ?
C43 C38 P2 Pd2 89.0(8) . . . . ?
C51 C50 P2 C38 -69.8(9) . . . . ?
C55 C50 P2 C38 104.1(8) . . . . ?
C51 C50 P2 C30 39.3(9) . . . . ?
C55 C50 P2 C30 -146.7(8) . . . . ?
C51 C50 P2 Pd2 161.9(7) . . . . ?
C55 C50 P2 Pd2 -24.2(9) . . . . ?
P1 C30 P2 C38 178.0(5) . . . . ?
P1 C30 P2 C50 70.4(6) . . . . ?
P1 C30 P2 Pd2 -55.9(6) . . . . ?
C57 C56 P3 C68 139.2(9) . . . . ?
C61 C56 P3 C68 -48.2(8) . . . . ?
C57 C56 P3 C31 32.0(9) . . . . ?
C61 C56 P3 C31 -155.3(8) . . . . ?
C57 C56 P3 Pd1 -88.3(9) . . . . ?
C61 C56 P3 Pd1 84.4(8) . . . . ?
C74 C68 P3 C56 -52.9(9) . . . . ?
C69 C68 P3 C56 125.3(8) . . . . ?
C74 C68 P3 C31 52.4(9) . . . . ?
C69 C68 P3 C31 -129.4(8) . . . . ?
C74 C68 P3 Pd1 175.8(7) . . . . ?
C69 C68 P3 Pd1 -5.9(9) . . . . ?
P4 C31 P3 C56 177.3(5) . . . . ?
P4 C31 P3 C68 70.9(6) . . . . ?
P4 C31 P3 Pd1 -58.0(5) . . . . ?
C63 C62 P4 C75 -138.1(9) . . . . ?
C67 C62 P4 C75 43.5(9) . . . . ?
C63 C62 P4 C31 -28.6(10) . . . . ?
C67 C62 P4 C31 153.0(8) . . . . ?
C63 C62 P4 Pd2 92.9(9) . . . . ?
C67 C62 P4 Pd2 -85.5(8) . . . . ?
C76 C75 P4 C62 -140.0(10) . . . . ?
C80 C75 P4 C62 37.1(10) . . . . ?
C76 C75 P4 C31 112.8(9) . . . . ?
C80 C75 P4 C31 -70.1(9) . . . . ?
C76 C75 P4 Pd2 -11.1(11) . . . . ?
C80 C75 P4 Pd2 165.9(7) . . . . ?
P3 C31 P4 C62 178.6(5) . . . . ?
P3 C31 P4 C75 -74.5(7) . . . . ?
P3 C31 P4 Pd2 53.2(6) . . . . ?
C12 C11 S1 O7 52.3(9) . . . . ?
C10 C11 S1 O7 -123.0(8) . . . . ?
C12 C11 S1 O8 -178.1(8) . . . . ?
C10 C11 S1 O8 6.6(9) . . . . ?
C12 C11 S1 C28 -63.4(9) . . . . ?
C10 C11 S1 C28 121.2(8) . . . . ?
C26 C28 S1 O7 11.3(10) 3_666 . . . ?
C27 C28 S1 O7 -174.9(8) . . . . ?
C26 C28 S1 O8 -117.1(9) 3_666 . . . ?
C27 C28 S1 O8 56.7(9) . . . . ?
C26 C28 S1 C11 127.5(9) 3_666 . . . ?
C27 C28 S1 C11 -58.7(9) . . . . ?
C2 C1 Pd1 P1 -74.9(8) . . . . ?
C6 C1 Pd1 P1 103.8(7) . . . . ?
C2 C1 Pd1 P3 93.7(8) . . . . ?
C6 C1 Pd1 P3 -87.5(7) . . . . ?
C2 C1 Pd1 Cl1 175(3) . . . . ?
C6 C1 Pd1 Cl1 -6(4) . . . . ?
C2 C1 Pd1 Pd2 9.6(10) . . . . ?
C6 C1 Pd1 Pd2 -171.6(5) . . . . ?
C44 P1 Pd1 C1 -117.7(4) . . . . ?
C32 P1 Pd1 C1 2.2(4) . . . . ?
C30 P1 Pd1 C1 120.0(4) . . . . ?
C44 P1 Pd1 P3 168.6(5) . . . . ?
C32 P1 Pd1 P3 -71.5(6) . . . . ?
C30 P1 Pd1 P3 46.3(6) . . . . ?
C44 P1 Pd1 Cl1 58.1(4) . . . . ?
C32 P1 Pd1 Cl1 178.1(3) . . . . ?
C30 P1 Pd1 Cl1 -64.2(3) . . . . ?
C44 P1 Pd1 Pd2 105.4(4) . . . . ?
C32 P1 Pd1 Pd2 -134.6(3) . . . . ?
C30 P1 Pd1 Pd2 -16.9(3) . . . . ?
C56 P3 Pd1 C1 8.0(5) . . . . ?
C68 P3 Pd1 C1 132.7(4) . . . . ?
C31 P3 Pd1 C1 -107.3(4) . . . . ?
C56 P3 Pd1 P1 81.9(6) . . . . ?
C68 P3 Pd1 P1 -153.4(5) . . . . ?
C31 P3 Pd1 P1 -33.4(6) . . . . ?
C56 P3 Pd1 Cl1 -167.6(4) . . . . ?
C68 P3 Pd1 Cl1 -42.9(4) . . . . ?
C31 P3 Pd1 Cl1 77.1(3) . . . . ?
C56 P3 Pd1 Pd2 145.0(4) . . . . ?
C68 P3 Pd1 Pd2 -90.3(4) . . . . ?
C31 P3 Pd1 Pd2 29.7(3) . . . . ?
C22 C17 Pd2 P2 -91.4(8) . . . . ?
C18 C17 Pd2 P2 89.0(7) . . . . ?
C22 C17 Pd2 P4 92.8(8) . . . . ?
C18 C17 Pd2 P4 -86.7(7) . . . . ?
C22 C17 Pd2 Cl1 -160.7(15) . . . . ?
C18 C17 Pd2 Cl1 20(3) . . . . ?
C22 C17 Pd2 Pd1 179.7(6) . . . . ?
C18 C17 Pd2 Pd1 0.1(9) . . . . ?
C38 P2 Pd2 C17 26.6(4) . . . . ?
C50 P2 Pd2 C17 147.1(5) . . . . ?
C30 P2 Pd2 C17 -91.8(4) . . . . ?
C38 P2 Pd2 P4 68.3(10) . . . . ?
C50 P2 Pd2 P4 -171.2(9) . . . . ?
C30 P2 Pd2 P4 -50.1(10) . . . . ?
C38 P2 Pd2 Cl1 -161.0(4) . . . . ?
C50 P2 Pd2 Cl1 -40.5(4) . . . . ?
C30 P2 Pd2 Cl1 80.6(3) . . . . ?
C38 P2 Pd2 Pd1 150.5(4) . . . . ?
C50 P2 Pd2 Pd1 -89.0(4) . . . . ?
C30 P2 Pd2 Pd1 32.1(3) . . . . ?
C62 P4 Pd2 C17 -14.7(5) . . . . ?
C75 P4 Pd2 C17 -136.2(5) . . . . ?
C31 P4 Pd2 C17 102.5(4) . . . . ?
C62 P4 Pd2 P2 -56.4(10) . . . . ?
C75 P4 Pd2 P2 -177.9(9) . . . . ?
C31 P4 Pd2 P2 60.7(10) . . . . ?
C62 P4 Pd2 Cl1 173.2(4) . . . . ?
C75 P4 Pd2 Cl1 51.7(4) . . . . ?
C31 P4 Pd2 Cl1 -69.7(3) . . . . ?
C62 P4 Pd2 Pd1 -138.6(4) . . . . ?
C75 P4 Pd2 Pd1 99.8(4) . . . . ?
C31 P4 Pd2 Pd1 -21.5(3) . . . . ?
C1 Pd1 Pd2 C17 -5.2(5) . . . . ?
P1 Pd1 Pd2 C17 80.1(3) . . . . ?
P3 Pd1 Pd2 C17 -89.3(3) . . . . ?
Cl1 Pd1 Pd2 C17 176.3(3) . . . . ?
C1 Pd1 Pd2 P2 -93.5(4) . . . . ?
P1 Pd1 Pd2 P2 -8.19(9) . . . . ?
P3 Pd1 Pd2 P2 -177.66(9) . . . . ?
Cl1 Pd1 Pd2 P2 88.04(10) . . . . ?
C1 Pd1 Pd2 P4 80.2(4) . . . . ?
P1 Pd1 Pd2 P4 165.48(10) . . . . ?
P3 Pd1 Pd2 P4 -4.00(10) . . . . ?
Cl1 Pd1 Pd2 P4 -98.30(11) . . . . ?
C1 Pd1 Pd2 Cl1 178.5(4) . . . . ?
P1 Pd1 Pd2 Cl1 -96.22(10) . . . . ?
P3 Pd1 Pd2 Cl1 94.30(10) . . . . ?
C17 Pd2 Cl1 Pd1 -22(2) . . . . ?
P2 Pd2 Cl1 Pd1 -91.17(8) . . . . ?
P4 Pd2 Cl1 Pd1 83.96(9) . . . . ?
C1 Pd1 Cl1 Pd2 -166(3) . . . . ?
P1 Pd1 Cl1 Pd2 83.63(8) . . . . ?
P3 Pd1 Cl1 Pd2 -85.31(8) . . . . ?
C6 C7 N1 C8 -171.1(9) . . . . ?
C13 C8 N1 C7 -116.0(11) . . . . ?
C9 C8 N1 C7 62.2(13) . . . . ?
C22 C23 N2 C24 174.0(9) . . . . ?
C25 C24 N2 C23 -44.3(14) . . . . ?
C29 C24 N2 C23 136.8(10) . . . . ?
Cl4S C2S Cl5S Cl6S -12(21) . . . 3_666 ?
Cl6S C2S Cl5S Cl6S -133(19) . . . 3_666 ?
Cl4S C2S Cl5S C2S 118.4(18) . . . 3_666 ?
Cl6S C2S Cl5S C2S -2.9(16) . . . 3_666 ?
Cl4S C2S Cl5S Cl5S 118.4(18) . . . 3_666 ?
Cl6S C2S Cl5S Cl5S -2.9(16) . . . 3_666 ?
Cl4S C2S Cl6S Cl5S -113(4) . . . 3_666 ?
Cl5S C2S Cl6S Cl5S 9(5) . . . 3_666 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.43
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.323
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.179
####################################################################### 
# 
# 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_shelxcl_x
_database_code_depnum_ccdc_archive 'CCDC 1564896'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C164 H144 Cl2 N4 O14 P8 Pd4, 2(F6 P), 4(C3 H6), 4(O), 2(H2 O) '
_chemical_formula_sum            'C176 H172 Cl2 F12 N4 O20 P10 Pd4'
_chemical_formula_weight         3697.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4987(6)
_cell_length_b                   16.5332(6)
_cell_length_c                   17.1548(5)
_cell_angle_alpha                82.897(2)
_cell_angle_beta                 71.882(2)
_cell_angle_gamma                75.240(2)
_cell_volume                     4295.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    97(2)
_cell_measurement_reflns_used    1981
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.27

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      97(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140354
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.275
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15101
_reflns_number_gt                13014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
 the disordered water molecule O1WA and O1WB where refined isotropically to an 
 occupany of 57%-43% respectively.
   
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+7.1466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15101
_refine_ls_number_parameters     1046
_refine_ls_number_restraints     774
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.010
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60941(2) 0.22619(2) 0.26942(2) 0.01338(9) Uani 1 1 d . . . . .
Pd2 Pd 0.77403(2) 0.30815(2) 0.21518(2) 0.01417(9) Uani 1 1 d . . . . .
P1 P 0.72474(6) 0.37940(6) 0.10477(5) 0.01394(19) Uani 1 1 d . . . . .
P2 P 0.55907(6) 0.30620(5) 0.16550(5) 0.01338(19) Uani 1 1 d . . . . .
P3 P 0.83370(6) 0.21471(6) 0.30601(5) 0.0174(2) Uani 1 1 d D . . . .
P4 P 0.67640(6) 0.12752(6) 0.35331(5) 0.0167(2) Uani 1 1 d . . . . .
Cl1 Cl 0.63287(5) 0.34579(5) 0.32193(5) 0.01595(18) Uani 1 1 d . . . . .
O1 O 1.09500(18) 0.3385(2) 0.04449(18) 0.0375(7) Uani 1 1 d . . . . .
O2 O 1.1254(2) 0.2065(2) -0.05413(18) 0.0469(9) Uani 1 1 d . . . . .
O3 O 0.9959(2) 0.1205(2) -0.0299(2) 0.0569(10) Uani 1 1 d D . . . .
O4 O 0.4582(2) -0.00561(18) 0.22572(16) 0.0318(7) Uani 1 1 d . . . . .
O5 O 0.6028(2) -0.07810(17) 0.09755(17) 0.0319(7) Uani 1 1 d . . . . .
O6 O 0.7509(3) -0.0119(2) 0.0544(2) 0.0613(11) Uani 1 1 d . . . . .
O7 O 0.15191(18) 0.31471(18) 0.59957(17) 0.0316(7) Uani 1 1 d . . . . .
N1 N 0.4525(2) 0.18508(18) 0.34982(17) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.1306(2) 0.57739(19) 0.78557(18) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.6065(2) 0.1283(2) 0.2136(2) 0.0173(6) Uani 1 1 d . U . . .
C2 C 0.6789(2) 0.0934(2) 0.1508(2) 0.0213(7) Uani 1 1 d . U . . .
C3 C 0.6773(3) 0.0245(2) 0.1115(2) 0.0248(7) Uani 1 1 d . U . . .
C4 C 0.6033(3) -0.0086(2) 0.1344(2) 0.0236(7) Uani 1 1 d . U . . .
C5 C 0.5306(3) 0.0272(2) 0.1967(2) 0.0209(7) Uani 1 1 d . U . . .
C6 C 0.5314(2) 0.0957(2) 0.2375(2) 0.0173(6) Uani 1 1 d . U . . .
C7 C 0.4540(2) 0.1306(2) 0.3029(2) 0.0187(7) Uani 1 1 d . U . . .
H7 H 0.4021 0.1117 0.3109 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3753(2) 0.2152(2) 0.4133(2) 0.0194(6) Uani 1 1 d . U . . .
C9 C 0.3060(3) 0.1750(3) 0.4457(2) 0.0253(7) Uani 1 1 d . U . . .
H9 H 0.3092 0.1234 0.4247 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2334(3) 0.2091(2) 0.5076(2) 0.0256(7) Uani 1 1 d . U . . .
H10 H 0.1868 0.1812 0.5291 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2286(3) 0.2846(2) 0.5386(2) 0.0239(7) Uani 1 1 d . U . . .
C12 C 0.2965(2) 0.3250(2) 0.5092(2) 0.0218(7) Uani 1 1 d . U . . .
H12 H 0.2934 0.3763 0.5307 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3697(2) 0.2889(2) 0.4474(2) 0.0201(7) Uani 1 1 d . U . . .
H13 H 0.4174 0.3155 0.4279 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1494(3) 0.3818(2) 0.6434(2) 0.0245(7) Uani 1 1 d . U . . .
C15 C 0.0905(3) 0.4559(3) 0.6380(2) 0.0253(7) Uani 1 1 d . U . . .
H15 H 0.0552 0.4624 0.6022 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0824(3) 0.5214(3) 0.6852(2) 0.0241(7) Uani 1 1 d . U . . .
H16 H 0.0412 0.5727 0.6819 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1345(2) 0.5125(2) 0.7373(2) 0.0213(7) Uani 1 1 d . U . . .
C18 C 0.1957(3) 0.4377(2) 0.7401(2) 0.0253(7) Uani 1 1 d . U . . .
H18 H 0.2333 0.4318 0.7736 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2023(3) 0.3716(3) 0.6943(2) 0.0264(7) Uani 1 1 d . U . . .
H19 H 0.2427 0.3198 0.6978 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9442(2) 0.3826(2) 0.1721(2) 0.0204(7) Uani 1 1 d . U . . .
H20 H 0.9950 0.3989 0.1734 0.024 Uiso 1 1 calc R U . . .
C21 C 0.9553(2) 0.3139(2) 0.1222(2) 0.0213(6) Uani 1 1 d . U . . .
C22 C 1.0343(3) 0.2910(3) 0.0592(2) 0.0265(7) Uani 1 1 d . U . . .
C23 C 1.0476(3) 0.2267(3) 0.0076(2) 0.0321(8) Uani 1 1 d . U . . .
C24 C 0.9823(3) 0.1834(3) 0.0198(2) 0.0322(8) Uani 1 1 d . U . . .
C25 C 0.9037(3) 0.2052(2) 0.0827(2) 0.0266(7) Uani 1 1 d . U . . .
C26 C 0.7951(2) 0.1179(2) 0.3192(2) 0.0199(8) Uani 1 1 d . . . . .
H26A H 0.8191 0.0903 0.2662 0.024 Uiso 1 1 calc R U . . .
H26B H 0.8204 0.0801 0.3595 0.024 Uiso 1 1 calc R U . . .
C27 C 0.95227(16) 0.1678(4) 0.2781(4) 0.0261(10) Uani 0.598(7) 1 d DG U P A 1
C28 C 0.9887(3) 0.0918(4) 0.2403(4) 0.0298(10) Uani 0.598(7) 1 d G U P A 1
H28 H 0.9521 0.0616 0.2291 0.036 Uiso 0.598(7) 1 calc R U P A 1
C29 C 1.0789(3) 0.0600(3) 0.2190(3) 0.0318(10) Uani 0.598(7) 1 d G U P A 1
H29 H 1.1038 0.0081 0.1932 0.038 Uiso 0.598(7) 1 calc R U P A 1
C30 C 1.13252(16) 0.1042(3) 0.2355(3) 0.0315(11) Uani 0.598(7) 1 d G U P A 1
H30 H 1.1941 0.0825 0.2209 0.038 Uiso 0.598(7) 1 calc R U P A 1
C31 C 1.0960(2) 0.1801(3) 0.2733(4) 0.0302(10) Uani 0.598(7) 1 d G U P A 1
H31 H 1.1327 0.2103 0.2845 0.036 Uiso 0.598(7) 1 calc R U P A 1
C32 C 1.0059(3) 0.2119(3) 0.2946(4) 0.0282(10) Uani 0.598(7) 1 d G U P A 1
H32 H 0.9810 0.2638 0.3204 0.034 Uiso 0.598(7) 1 calc R U P A 1
C27' C 0.95346(19) 0.1821(6) 0.2851(5) 0.0275(11) Uani 0.402(7) 1 d DG U P A 2
C28' C 1.0008(4) 0.1178(6) 0.2323(6) 0.0292(11) Uani 0.402(7) 1 d G U P A 2
H28' H 0.9714 0.0918 0.2065 0.035 Uiso 0.402(7) 1 calc R U P A 2
C29' C 1.0911(4) 0.0917(5) 0.2173(5) 0.0311(11) Uani 0.402(7) 1 d G U P A 2
H29' H 1.1234 0.0478 0.1813 0.037 Uiso 0.402(7) 1 calc R U P A 2
C30' C 1.13399(19) 0.1298(5) 0.2551(5) 0.0317(11) Uani 0.402(7) 1 d G U P A 2
H30' H 1.1957 0.1120 0.2449 0.038 Uiso 0.402(7) 1 calc R U P A 2
C31' C 1.0867(4) 0.1941(5) 0.3079(6) 0.0308(11) Uani 0.402(7) 1 d G U P A 2
H31' H 1.1160 0.2201 0.3337 0.037 Uiso 0.402(7) 1 calc R U P A 2
C32' C 0.9964(4) 0.2202(5) 0.3229(5) 0.0287(11) Uani 0.402(7) 1 d G U P A 2
H32' H 0.9641 0.2641 0.3589 0.034 Uiso 0.402(7) 1 calc R U P A 2
C33 C 0.8061(2) 0.2539(2) 0.4077(2) 0.0215(7) Uani 1 1 d . U . . .
C34 C 0.7790(3) 0.3392(3) 0.4182(2) 0.0244(7) Uani 1 1 d . U . . .
H34 H 0.7743 0.3768 0.3723 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7587(3) 0.3701(3) 0.4952(2) 0.0301(7) Uani 1 1 d . U . . .
H35 H 0.7410 0.4288 0.5019 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7643(3) 0.3150(3) 0.5627(2) 0.0319(8) Uani 1 1 d . U . . .
H36 H 0.7491 0.3360 0.6157 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7918(3) 0.2305(3) 0.5525(2) 0.0290(7) Uani 1 1 d . U . . .
H37 H 0.7955 0.1931 0.5986 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8142(3) 0.1990(3) 0.4754(2) 0.0240(7) Uani 1 1 d . U . . .
H38 H 0.8351 0.1405 0.4685 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6444(3) 0.1416(2) 0.4635(2) 0.0204(7) Uani 1 1 d . U . . .
C40 C 0.5878(3) 0.2139(2) 0.4983(2) 0.0253(7) Uani 1 1 d . U . . .
H40 H 0.5642 0.2576 0.4645 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5654(3) 0.2227(3) 0.5821(2) 0.0314(8) Uani 1 1 d . U . . .
H41 H 0.5265 0.2724 0.6057 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5996(3) 0.1591(3) 0.6316(2) 0.0317(8) Uani 1 1 d . U . . .
H42 H 0.5847 0.1655 0.6889 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6553(3) 0.0865(3) 0.5974(2) 0.0294(7) Uani 1 1 d . U . . .
H43 H 0.6782 0.0427 0.6316 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6777(3) 0.0770(3) 0.5141(2) 0.0252(7) Uani 1 1 d . U . . .
H44 H 0.7158 0.0268 0.4911 0.030 Uiso 1 1 calc R U . . .
C45 C 0.6674(3) 0.0199(2) 0.3536(2) 0.0246(7) Uani 1 1 d . U . . .
C46 C 0.5874(3) 0.0009(2) 0.3980(3) 0.0285(7) Uani 1 1 d . U . . .
H46 H 0.5413 0.0429 0.4281 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5748(3) -0.0790(3) 0.3984(3) 0.0321(8) Uani 1 1 d . U . . .
H47 H 0.5201 -0.0916 0.4285 0.038 Uiso 1 1 calc R U . . .
C48 C 0.6412(3) -0.1398(3) 0.3553(3) 0.0362(8) Uani 1 1 d . U . . .
H48 H 0.6324 -0.1944 0.3554 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7195(3) -0.1223(3) 0.3124(3) 0.0400(8) Uani 1 1 d . U . . .
H49 H 0.7652 -0.1650 0.2830 0.048 Uiso 1 1 calc R U . . .
C50 C 0.7339(3) -0.0421(3) 0.3108(3) 0.0338(8) Uani 1 1 d . U . . .
H50 H 0.7890 -0.0306 0.2806 0.041 Uiso 1 1 calc R U . . .
C51 C 0.6631(2) 0.4882(2) 0.1131(2) 0.0182(6) Uani 1 1 d . U . . .
C52 C 0.6501(2) 0.5351(2) 0.0423(2) 0.0215(7) Uani 1 1 d . U . . .
H52 H 0.6761 0.5111 -0.0098 0.026 Uiso 1 1 calc R U . . .
C53 C 0.5998(3) 0.6159(2) 0.0480(2) 0.0242(7) Uani 1 1 d . U . . .
H53 H 0.5913 0.6473 -0.0002 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5615(3) 0.6518(3) 0.1236(2) 0.0269(7) Uani 1 1 d . U . . .
H54 H 0.5257 0.7070 0.1275 0.032 Uiso 1 1 calc R U . . .
C55 C 0.5761(3) 0.6062(2) 0.1937(2) 0.0265(7) Uani 1 1 d . U . . .
H55 H 0.5511 0.6310 0.2454 0.032 Uiso 1 1 calc R U . . .
C56 C 0.6267(2) 0.5248(2) 0.1888(2) 0.0201(7) Uani 1 1 d . U . . .
H56 H 0.6365 0.4942 0.2370 0.024 Uiso 1 1 calc R U . . .
C57 C 0.8082(2) 0.3867(2) 0.0064(2) 0.0201(6) Uani 1 1 d . U . . .
C58 C 0.8205(3) 0.3421(3) -0.0605(2) 0.0280(7) Uani 1 1 d . U . . .
H58 H 0.7848 0.3041 -0.0567 0.034 Uiso 1 1 calc R U . . .
C59 C 0.8843(3) 0.3519(3) -0.1333(3) 0.0367(8) Uani 1 1 d . U . . .
H59 H 0.8916 0.3212 -0.1792 0.044 Uiso 1 1 calc R U . . .
C60 C 0.9371(3) 0.4059(3) -0.1392(3) 0.0363(8) Uani 1 1 d . U . . .
H60 H 0.9810 0.4127 -0.1892 0.044 Uiso 1 1 calc R U . . .
C61 C 0.9263(3) 0.4505(3) -0.0721(2) 0.0304(8) Uani 1 1 d . U . . .
H61 H 0.9633 0.4873 -0.0759 0.037 Uiso 1 1 calc R U . . .
C62 C 0.8618(2) 0.4415(2) 0.0003(2) 0.0238(7) Uani 1 1 d . U . . .
H62 H 0.8540 0.4728 0.0461 0.029 Uiso 1 1 calc R U . . .
C63 C 0.4848(2) 0.4079(2) 0.1886(2) 0.0172(6) Uani 1 1 d . U . . .
C64 C 0.4616(2) 0.4629(2) 0.1264(2) 0.0221(7) Uani 1 1 d . U . . .
H64 H 0.4864 0.4478 0.0709 0.027 Uiso 1 1 calc R U . . .
C65 C 0.4034(3) 0.5386(3) 0.1449(2) 0.0297(8) Uani 1 1 d . U . . .
H65 H 0.3892 0.5761 0.1019 0.036 Uiso 1 1 calc R U . . .
C66 C 0.3650(3) 0.5608(3) 0.2258(2) 0.0309(8) Uani 1 1 d . U . . .
H66 H 0.3243 0.6129 0.2382 0.037 Uiso 1 1 calc R U . . .
C67 C 0.3863(3) 0.5067(3) 0.2880(2) 0.0260(7) Uani 1 1 d . U . . .
H67 H 0.3597 0.5215 0.3435 0.031 Uiso 1 1 calc R U . . .
C68 C 0.4461(2) 0.4308(2) 0.2700(2) 0.0205(7) Uani 1 1 d . U . . .
H68 H 0.4609 0.3942 0.3132 0.025 Uiso 1 1 calc R U . . .
C69 C 0.4976(2) 0.2589(2) 0.1196(2) 0.0173(6) Uani 1 1 d . U . . .
C70 C 0.4092(2) 0.2634(2) 0.1623(2) 0.0206(6) Uani 1 1 d . U . . .
H70 H 0.3827 0.2947 0.2103 0.025 Uiso 1 1 calc R U . . .
C71 C 0.3602(3) 0.2228(2) 0.1352(2) 0.0245(7) Uani 1 1 d . U . . .
H71 H 0.3002 0.2262 0.1645 0.029 Uiso 1 1 calc R U . . .
C72 C 0.3983(3) 0.1770(2) 0.0653(2) 0.0248(7) Uani 1 1 d . U . . .
H72 H 0.3646 0.1491 0.0467 0.030 Uiso 1 1 calc R U . . .
C73 C 0.4856(3) 0.1719(2) 0.0225(2) 0.0229(7) Uani 1 1 d . U . . .
H73 H 0.5116 0.1406 -0.0255 0.027 Uiso 1 1 calc R U . . .
C74 C 0.5355(3) 0.2125(2) 0.0496(2) 0.0194(6) Uani 1 1 d . U . . .
H74 H 0.5955 0.2086 0.0203 0.023 Uiso 1 1 calc R U . . .
C75 C 0.9273(8) 0.0814(9) -0.0197(9) 0.081(4) Uiso 0.598(7) 1 d D U P A 1
H75A H 0.8747 0.1236 -0.0233 0.122 Uiso 0.598(7) 1 calc R U P A 1
H75B H 0.9154 0.0516 0.0343 0.122 Uiso 0.598(7) 1 calc R U P A 1
H75C H 0.9437 0.0414 -0.0627 0.122 Uiso 0.598(7) 1 calc R U P A 1
C75' C 0.9292(13) 0.1020(17) -0.0533(16) 0.107(5) Uiso 0.402(7) 1 d D U P A 2
H75D H 0.9533 0.0788 -0.1079 0.161 Uiso 0.402(7) 1 calc R U P A 2
H75E H 0.8840 0.1533 -0.0550 0.161 Uiso 0.402(7) 1 calc R U P A 2
H75F H 0.9032 0.0610 -0.0136 0.161 Uiso 0.402(7) 1 calc R U P A 2
C76 C 1.1314(4) 0.2660(5) -0.1233(3) 0.084(3) Uani 1 1 d . . . . .
H76A H 1.1037 0.3226 -0.1039 0.127 Uiso 1 1 calc R U . . .
H76B H 1.1014 0.2530 -0.1597 0.127 Uiso 1 1 calc R U . . .
H76C H 1.1932 0.2629 -0.1535 0.127 Uiso 1 1 calc R U . . .
C77 C 1.1750(3) 0.2966(4) 0.0624(4) 0.0528(14) Uani 1 1 d . . . . .
H77A H 1.2162 0.3333 0.0457 0.079 Uiso 1 1 calc R U . . .
H77B H 1.2006 0.2451 0.0322 0.079 Uiso 1 1 calc R U . . .
H77C H 1.1629 0.2826 0.1214 0.079 Uiso 1 1 calc R U . . .
C78 C 0.4191(3) -0.0259(3) 0.1703(3) 0.0379(11) Uani 1 1 d . . . . .
H78A H 0.3552 -0.0105 0.1929 0.057 Uiso 1 1 calc R U . . .
H78B H 0.4382 -0.0862 0.1620 0.057 Uiso 1 1 calc R U . . .
H78C H 0.4369 0.0049 0.1176 0.057 Uiso 1 1 calc R U . . .
C79 C 0.6348(4) -0.1547(3) 0.1378(3) 0.0490(13) Uani 1 1 d . . . . .
H79A H 0.6944 -0.1570 0.1388 0.074 Uiso 1 1 calc R U . . .
H79B H 0.6354 -0.2019 0.1080 0.074 Uiso 1 1 calc R U . . .
H79C H 0.5965 -0.1579 0.1941 0.074 Uiso 1 1 calc R U . . .
C80 C 0.7602(5) -0.0355(5) -0.0157(5) 0.0423(19) Uiso 0.598(7) 1 d . U P A 1
H80A H 0.8208 -0.0389 -0.0498 0.063 Uiso 0.598(7) 1 calc R U P A 1
H80B H 0.7203 0.0049 -0.0416 0.063 Uiso 0.598(7) 1 calc R U P A 1
H80C H 0.7467 -0.0907 -0.0101 0.063 Uiso 0.598(7) 1 calc R U P A 1
C80' C 0.8200(7) 0.0117(7) 0.0166(7) 0.036(3) Uiso 0.402(7) 1 d . U P A 2
H80D H 0.8585 -0.0300 -0.0228 0.054 Uiso 0.402(7) 1 calc R U P A 2
H80E H 0.8500 0.0180 0.0558 0.054 Uiso 0.402(7) 1 calc R U P A 2
H80F H 0.8055 0.0656 -0.0129 0.054 Uiso 0.402(7) 1 calc R U P A 2
C81 C 0.6519(2) 0.3255(2) 0.07917(19) 0.0152(7) Uani 1 1 d . . . . .
H81A H 0.6288 0.3595 0.0357 0.018 Uiso 1 1 calc R U . . .
H81B H 0.6871 0.2711 0.0562 0.018 Uiso 1 1 calc R U . . .
C82 C 0.8895(2) 0.2710(2) 0.1320(2) 0.0203(6) Uani 1 1 d . U . . .
P5 P 0.26639(8) 0.81557(8) 0.18303(6) 0.0346(3) Uani 1 1 d . . . . .
F1 F 0.3050(2) 0.7412(2) 0.11892(16) 0.0535(8) Uani 1 1 d . . . . .
F2 F 0.3133(3) 0.8766(2) 0.11598(18) 0.0720(11) Uani 1 1 d . . . . .
F3 F 0.1812(2) 0.8451(2) 0.1538(2) 0.0654(9) Uani 1 1 d . . . . .
F4 F 0.2316(2) 0.88619(17) 0.24855(16) 0.0490(7) Uani 1 1 d . . . . .
F5 F 0.22027(18) 0.75247(16) 0.24904(15) 0.0435(6) Uani 1 1 d . . . . .
F6 F 0.35223(19) 0.7839(2) 0.2115(2) 0.0643(9) Uani 1 1 d . . . . .
O2S O 0.8789(3) 0.6354(3) 0.7283(3) 0.070(2) Uiso 0.658(9) 1 d G . P B 1
C4S C 0.8208(3) 0.5953(3) 0.7196(2) 0.0563(19) Uiso 0.620(7) 1 d G U P B 1
C5S C 0.7785(4) 0.5481(4) 0.7989(3) 0.053(2) Uiso 0.620(7) 1 d G U P B 1
H5S1 H 0.7371 0.5204 0.7888 0.079 Uiso 0.620(7) 1 calc R U P B 1
H5S2 H 0.8241 0.5061 0.8163 0.079 Uiso 0.620(7) 1 calc R U P B 1
H5S3 H 0.7472 0.5879 0.8422 0.079 Uiso 0.620(7) 1 calc R U P B 1
C6S C 0.8232(4) 0.5837(4) 0.6409(3) 0.078(2) Uiso 0.620(7) 1 d G U P B 1
H6S1 H 0.7782 0.5540 0.6426 0.117 Uiso 0.620(7) 1 calc R U P B 1
H6S2 H 0.8120 0.6383 0.6116 0.117 Uiso 0.620(7) 1 calc R U P B 1
H6S3 H 0.8810 0.5506 0.6123 0.117 Uiso 0.620(7) 1 calc R U P B 1
O2S' O 0.9257(4) 0.6070(4) 0.5881(3) 0.054(4) Uiso 0.342(9) 1 d G . P B 2
C6S' C 0.8598(7) 0.4924(4) 0.6019(4) 0.066(3) Uiso 0.380(7) 1 d G U P B 2
H6S4 H 0.8061 0.4834 0.6432 0.099 Uiso 0.380(7) 1 calc R U P B 2
H6S5 H 0.8527 0.4950 0.5469 0.099 Uiso 0.380(7) 1 calc R U P B 2
H6S6 H 0.9090 0.4460 0.6063 0.099 Uiso 0.380(7) 1 calc R U P B 2
C4S' C 0.8769(4) 0.5697(4) 0.6153(2) 0.062(2) Uiso 0.380(7) 1 d G U P B 2
C5S' C 0.7955(3) 0.6162(3) 0.6721(3) 0.061(3) Uiso 0.380(7) 1 d G U P B 2
H5S4 H 0.7547 0.5794 0.6943 0.091 Uiso 0.380(7) 1 calc R U P B 2
H5S5 H 0.8095 0.6352 0.7173 0.091 Uiso 0.380(7) 1 calc R U P B 2
H5S6 H 0.7685 0.6648 0.6425 0.091 Uiso 0.380(7) 1 calc R U P B 2
O1S' O 0.8924(6) 0.9680(6) 0.4358(6) 0.067(4) Uiso 0.505(15) 1 d . . P C -1
C1S' C 0.9464(10) 0.9732(10) 0.4715(9) 0.062(3) Uiso 0.414(7) 1 d . U P C -1
C2S' C 1.0372(11) 0.9819(11) 0.4176(10) 0.069(4) Uiso 0.414(7) 1 d . U P C -1
H2S1 H 1.0340 1.0395 0.3946 0.104 Uiso 0.414(7) 1 calc R U P C -1
H2S2 H 1.0578 0.9433 0.3729 0.104 Uiso 0.414(7) 1 calc R U P C -1
H2S3 H 1.0781 0.9685 0.4508 0.104 Uiso 0.414(7) 1 calc R U P C -1
C3S' C 0.9314(13) 0.9803(13) 0.5572(11) 0.085(4) Uiso 0.414(7) 1 d . U P C -1
H3S1 H 0.9705 1.0124 0.5649 0.127 Uiso 0.414(7) 1 calc R U P C -1
H3S2 H 0.9430 0.9243 0.5837 0.127 Uiso 0.414(7) 1 calc R U P C -1
H3S3 H 0.8704 1.0092 0.5818 0.127 Uiso 0.414(7) 1 calc R U P C -1
O1S O 0.9169(6) 0.9305(6) 0.3871(6) 0.070(4) Uiso 0.495(15) 1 d . . P C 2
C1S C 0.9642(9) 0.8651(9) 0.3533(8) 0.087(3) Uiso 0.586(7) 1 d . U P C 2
C2S C 1.0068(10) 0.7915(9) 0.4063(9) 0.096(4) Uiso 0.586(7) 1 d . U P C 2
H2S4 H 1.0604 0.8027 0.4117 0.144 Uiso 0.586(7) 1 calc R U P C 2
H2S5 H 1.0212 0.7386 0.3793 0.144 Uiso 0.586(7) 1 calc R U P C 2
H2S6 H 0.9653 0.7874 0.4610 0.144 Uiso 0.586(7) 1 calc R U P C 2
C3S C 0.9759(10) 0.8471(9) 0.2770(9) 0.097(4) Uiso 0.586(7) 1 d . U P C 2
H3S4 H 0.9624 0.8991 0.2444 0.146 Uiso 0.586(7) 1 calc R U P C 2
H3S5 H 0.9369 0.8112 0.2768 0.146 Uiso 0.586(7) 1 calc R U P C 2
H3S6 H 1.0369 0.8179 0.2531 0.146 Uiso 0.586(7) 1 calc R U P C 2
O1WA O 1.0674(9) 0.6497(8) 0.3607(8) 0.140(4) Uiso 0.575(9) 1 d . U P D 1
H1WA H 1.0466 0.6471 0.3218 0.168 Uiso 0.575(9) 1 d R U P D 1
H1WB H 1.1165 0.6629 0.3396 0.168 Uiso 0.575(9) 1 d R U P D 1
O1WB O 1.0252(12) 0.6365(11) 0.4681(11) 0.146(4) Uiso 0.425(9) 1 d . U P D 2
H1WC H 0.9696 0.6459 0.4833 0.175 Uiso 0.425(9) 1 d R U P D 2
H1WD H 1.0430 0.6128 0.5086 0.175 Uiso 0.425(9) 1 d R U P D 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 C1 1.997(4) . ?
Pd1 P2 2.3228(8) . ?
Pd1 P4 2.3331(9) . ?
Pd1 Cl1 2.4328(8) . ?
Pd1 Pd2 3.1735(4) . ?
Pd2 C82 1.994(4) . ?
Pd2 P3 2.3168(9) . ?
Pd2 P1 2.3569(9) . ?
Pd2 Cl1 2.4607(9) . ?
P1 C51 1.826(4) . ?
P1 C57 1.829(4) . ?
P1 C81 1.844(3) . ?
P2 C63 1.817(4) . ?
P2 C69 1.820(4) . ?
P2 C81 1.834(3) . ?
P3 C33 1.818(4) . ?
P3 C26 1.832(4) . ?
P3 C27' 1.841(3) . ?
P3 C27 1.842(2) . ?
P4 C45 1.822(4) . ?
P4 C39 1.825(4) . ?
P4 C26 1.831(4) . ?
O1 C22 1.371(5) . ?
O1 C77 1.431(6) . ?
O2 C23 1.381(5) . ?
O2 C76 1.440(6) . ?
O3 C24 1.356(5) . ?
O3 C75' 1.394(10) . ?
O3 C75 1.396(10) . ?
O4 C5 1.365(5) . ?
O4 C78 1.416(5) . ?
O5 C4 1.381(5) . ?
O5 C79 1.423(5) . ?
O6 C80' 1.256(12) . ?
O6 C80 1.261(8) . ?
O6 C3 1.353(5) . ?
O7 C11 1.388(5) . ?
O7 C14 1.400(5) . ?
N1 C7 1.271(5) . ?
N1 C8 1.415(5) . ?
N2 C20 1.278(5) 2_666 ?
N2 C17 1.411(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.401(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.392(6) . ?
C4 C5 1.389(5) . ?
C5 C6 1.408(5) . ?
C6 C7 1.455(5) . ?
C7 H7 0.9500 . ?
C8 C13 1.385(5) . ?
C8 C9 1.400(5) . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.369(6) . ?
C14 C19 1.385(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N2 1.278(5) 2_666 ?
C20 C21 1.446(5) . ?
C20 H20 0.9500 . ?
C21 C82 1.401(5) . ?
C21 C22 1.408(5) . ?
C22 C23 1.397(6) . ?
C23 C24 1.390(7) . ?
C24 C25 1.402(6) . ?
C25 C82 1.388(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C27' C28' 1.3900 . ?
C27' C32' 1.3900 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.3900 . ?
C29' H29' 0.9500 . ?
C30' C31' 1.3900 . ?
C30' H30' 0.9500 . ?
C31' C32' 1.3900 . ?
C31' H31' 0.9500 . ?
C32' H32' 0.9500 . ?
C33 C34 1.384(6) . ?
C33 C38 1.401(5) . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.385(6) . ?
C39 C44 1.401(5) . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.381(6) . ?
C45 C46 1.396(6) . ?
C46 C47 1.388(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.357(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.392(5) . ?
C51 C52 1.403(5) . ?
C52 C53 1.378(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.375(5) . ?
C57 C62 1.394(5) . ?
C58 C59 1.382(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.395(5) . ?
C63 C68 1.398(5) . ?
C64 C65 1.374(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.378(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.391(5) . ?
C69 C70 1.401(5) . ?
C70 C71 1.383(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80' H80D 0.9800 . ?
C80' H80E 0.9800 . ?
C80' H80F 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
P5 F3 1.579(3) . ?
P5 F2 1.581(3) . ?
P5 F6 1.583(3) . ?
P5 F5 1.589(3) . ?
P5 F4 1.593(3) . ?
P5 F1 1.621(3) . ?
O2S C4S 1.3478 . ?
C4S C6S 1.3740 . ?
C4S C5S 1.5404 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
O2S' C4S' 1.0918 . ?
C6S' C4S' 1.4372 . ?
C6S' H6S4 0.9800 . ?
C6S' H6S5 0.9800 . ?
C6S' H6S6 0.9800 . ?
C4S' C5S' 1.4800 . ?
C5S' H5S4 0.9800 . ?
C5S' H5S5 0.9800 . ?
C5S' H5S6 0.9800 . ?
O1S' C1S' 1.252(17) . ?
C1S' C3S' 1.43(2) . ?
C1S' C2S' 1.53(2) . ?
C2S' H2S1 0.9800 . ?
C2S' H2S2 0.9800 . ?
C2S' H2S3 0.9800 . ?
C3S' H3S1 0.9800 . ?
C3S' H3S2 0.9800 . ?
C3S' H3S3 0.9800 . ?
O1S C1S 1.249(16) . ?
C1S C3S 1.323(17) . ?
C1S C2S 1.578(18) . ?
C2S H2S4 0.9800 . ?
C2S H2S5 0.9800 . ?
C2S H2S6 0.9800 . ?
C3S H3S4 0.9800 . ?
C3S H3S5 0.9800 . ?
C3S H3S6 0.9800 . ?
O1WA H1WA 0.8500 . ?
O1WA H1WB 0.8499 . ?
O1WB H1WC 0.8501 . ?
O1WB H1WD 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 P2 84.98(10) . . ?
C1 Pd1 P4 85.96(10) . . ?
P2 Pd1 P4 168.62(3) . . ?
C1 Pd1 Cl1 171.66(10) . . ?
P2 Pd1 Cl1 93.40(3) . . ?
P4 Pd1 Cl1 94.58(3) . . ?
C1 Pd1 Pd2 121.77(10) . . ?
P2 Pd1 Pd2 89.16(2) . . ?
P4 Pd1 Pd2 89.77(2) . . ?
Cl1 Pd1 Pd2 49.96(2) . . ?
C82 Pd2 P3 85.79(10) . . ?
C82 Pd2 P1 86.30(10) . . ?
P3 Pd2 P1 168.01(3) . . ?
C82 Pd2 Cl1 176.62(11) . . ?
P3 Pd2 Cl1 91.27(3) . . ?
P1 Pd2 Cl1 96.33(3) . . ?
C82 Pd2 Pd1 128.95(11) . . ?
P3 Pd2 Pd1 89.00(2) . . ?
P1 Pd2 Pd1 88.98(2) . . ?
Cl1 Pd2 Pd1 49.19(2) . . ?
C51 P1 C57 100.42(16) . . ?
C51 P1 C81 103.58(16) . . ?
C57 P1 C81 102.81(16) . . ?
C51 P1 Pd2 120.13(11) . . ?
C57 P1 Pd2 116.86(12) . . ?
C81 P1 Pd2 110.85(11) . . ?
C63 P2 C69 100.52(16) . . ?
C63 P2 C81 105.83(16) . . ?
C69 P2 C81 104.22(16) . . ?
C63 P2 Pd1 118.88(11) . . ?
C69 P2 Pd1 115.85(11) . . ?
C81 P2 Pd1 110.05(11) . . ?
C33 P3 C26 106.98(17) . . ?
C33 P3 C27' 98.8(3) . . ?
C26 P3 C27' 106.0(3) . . ?
C33 P3 C27 105.5(2) . . ?
C26 P3 C27 98.2(2) . . ?
C33 P3 Pd2 114.04(13) . . ?
C26 P3 Pd2 110.08(12) . . ?
C27' P3 Pd2 119.8(3) . . ?
C27 P3 Pd2 120.38(18) . . ?
C45 P4 C39 100.39(17) . . ?
C45 P4 C26 102.73(18) . . ?
C39 P4 C26 104.63(17) . . ?
C45 P4 Pd1 116.88(12) . . ?
C39 P4 Pd1 119.81(13) . . ?
C26 P4 Pd1 110.39(12) . . ?
Pd1 Cl1 Pd2 80.85(3) . . ?
C22 O1 C77 115.1(4) . . ?
C23 O2 C76 113.2(3) . . ?
C24 O3 C75' 123.2(12) . . ?
C24 O3 C75 118.0(7) . . ?
C5 O4 C78 120.0(3) . . ?
C4 O5 C79 112.7(3) . . ?
C80' O6 C3 132.1(6) . . ?
C80 O6 C3 129.7(6) . . ?
C11 O7 C14 117.9(3) . . ?
C7 N1 C8 120.2(3) . . ?
C20 N2 C17 118.9(3) 2_666 . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 Pd1 119.6(3) . . ?
C6 C1 Pd1 120.1(3) . . ?
C1 C2 C3 119.9(4) . . ?
O6 C3 C4 120.7(4) . . ?
O6 C3 C2 118.6(4) . . ?
C4 C3 C2 120.6(3) . . ?
O5 C4 C5 120.1(4) . . ?
O5 C4 C3 120.5(3) . . ?
C5 C4 C3 119.3(3) . . ?
O4 C5 C4 122.2(3) . . ?
O4 C5 C6 116.7(3) . . ?
C4 C5 C6 120.9(4) . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 C7 122.1(3) . . ?
C5 C6 C7 118.8(3) . . ?
N1 C7 C6 123.2(3) . . ?
N1 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C13 C8 C9 117.9(3) . . ?
C13 C8 N1 117.1(3) . . ?
C9 C8 N1 125.1(3) . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 O7 123.9(3) . . ?
C12 C11 C10 120.8(3) . . ?
O7 C11 C10 115.3(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C8 C13 C12 122.1(3) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C19 121.0(4) . . ?
C15 C14 O7 118.6(4) . . ?
C19 C14 O7 120.3(4) . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 N2 117.9(3) . . ?
C16 C17 N2 123.0(3) . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.3(4) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N2 C20 C21 123.3(3) 2_666 . ?
N2 C20 H20 118.4 2_666 . ?
C21 C20 H20 118.4 . . ?
C82 C21 C22 118.4(4) . . ?
C82 C21 C20 122.7(3) . . ?
C22 C21 C20 118.9(4) . . ?
O1 C22 C23 120.2(3) . . ?
O1 C22 C21 118.2(4) . . ?
C23 C22 C21 121.3(4) . . ?
O2 C23 C22 119.7(4) . . ?
O2 C23 C24 120.8(4) . . ?
C22 C23 C24 119.4(4) . . ?
O3 C24 C23 119.2(4) . . ?
O3 C24 C25 121.0(4) . . ?
C23 C24 C25 119.8(4) . . ?
C82 C25 C24 120.6(4) . . ?
P4 C26 P3 117.2(2) . . ?
P4 C26 H26A 108.0 . . ?
P3 C26 H26A 108.0 . . ?
P4 C26 H26B 108.0 . . ?
P3 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 P3 122.3(3) . . ?
C32 C27 P3 117.6(3) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C28' C27' C32' 120.0 . . ?
C28' C27' P3 119.6(5) . . ?
C32' C27' P3 120.4(5) . . ?
C27' C28' C29' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C31' C32' C27' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C27' C32' H32' 120.0 . . ?
C34 C33 C38 119.4(3) . . ?
C34 C33 P3 119.6(3) . . ?
C38 C33 P3 121.0(3) . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C40 C39 C44 119.3(3) . . ?
C40 C39 P4 121.8(3) . . ?
C44 C39 P4 118.9(3) . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C50 C45 C46 119.0(4) . . ?
C50 C45 P4 123.7(3) . . ?
C46 C45 P4 117.3(3) . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.2(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 121.0(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 119.5(4) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C56 C51 C52 119.4(3) . . ?
C56 C51 P1 121.2(3) . . ?
C52 C51 P1 119.4(3) . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.5(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.7(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 119.7(3) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C58 C57 C62 119.0(3) . . ?
C58 C57 P1 124.3(3) . . ?
C62 C57 P1 116.8(3) . . ?
C57 C58 C59 120.9(4) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 119.8(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.1(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 120.1(4) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C64 C63 C68 118.6(3) . . ?
C64 C63 P2 121.1(3) . . ?
C68 C63 P2 120.2(3) . . ?
C65 C64 C63 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C67 C66 C65 119.7(4) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 120.4(3) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 120.3(3) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?
C74 C69 C70 119.0(3) . . ?
C74 C69 P2 123.6(3) . . ?
C70 C69 P2 117.1(3) . . ?
C71 C70 C69 120.6(4) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 C70 120.1(4) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.0(4) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.3(4) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C69 C74 C73 120.1(4) . . ?
C69 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O3 C75' H75D 109.5 . . ?
O3 C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
O3 C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
O2 C76 H76A 109.5 . . ?
O2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O1 C77 H77A 109.5 . . ?
O1 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O1 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O4 C78 H78A 109.5 . . ?
O4 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O4 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O5 C79 H79A 109.5 . . ?
O5 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O5 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O6 C80 H80A 109.5 . . ?
O6 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O6 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O6 C80' H80D 109.5 . . ?
O6 C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
O6 C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
P2 C81 P1 115.01(17) . . ?
P2 C81 H81A 108.5 . . ?
P1 C81 H81A 108.5 . . ?
P2 C81 H81B 108.5 . . ?
P1 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C25 C82 C21 120.4(3) . . ?
C25 C82 Pd2 120.6(3) . . ?
C21 C82 Pd2 119.0(3) . . ?
F3 P5 F2 90.75(19) . . ?
F3 P5 F6 178.7(2) . . ?
F2 P5 F6 89.7(2) . . ?
F3 P5 F5 89.39(16) . . ?
F2 P5 F5 178.69(19) . . ?
F6 P5 F5 90.14(19) . . ?
F3 P5 F4 91.89(19) . . ?
F2 P5 F4 90.58(17) . . ?
F6 P5 F4 89.37(16) . . ?
F5 P5 F4 90.72(15) . . ?
F3 P5 F1 90.73(19) . . ?
F2 P5 F1 90.39(17) . . ?
F6 P5 F1 88.01(17) . . ?
F5 P5 F1 88.30(15) . . ?
F4 P5 F1 177.20(18) . . ?
O2S C4S C6S 117.2 . . ?
O2S C4S C5S 113.3 . . ?
C6S C4S C5S 127.3 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4S C6S H6S1 109.5 . . ?
C4S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C4S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C4S' C6S' H6S4 109.5 . . ?
C4S' C6S' H6S5 109.5 . . ?
H6S4 C6S' H6S5 109.5 . . ?
C4S' C6S' H6S6 109.5 . . ?
H6S4 C6S' H6S6 109.5 . . ?
H6S5 C6S' H6S6 109.5 . . ?
O2S' C4S' C6S' 138.4 . . ?
O2S' C4S' C5S' 113.6 . . ?
C6S' C4S' C5S' 106.7 . . ?
C4S' C5S' H5S4 109.5 . . ?
C4S' C5S' H5S5 109.5 . . ?
H5S4 C5S' H5S5 109.5 . . ?
C4S' C5S' H5S6 109.5 . . ?
H5S4 C5S' H5S6 109.5 . . ?
H5S5 C5S' H5S6 109.5 . . ?
O1S' C1S' C3S' 127.8(15) . . ?
O1S' C1S' C2S' 117.3(13) . . ?
C3S' C1S' C2S' 114.6(14) . . ?
C1S' C2S' H2S1 109.5 . . ?
C1S' C2S' H2S2 109.5 . . ?
H2S1 C2S' H2S2 109.5 . . ?
C1S' C2S' H2S3 109.5 . . ?
H2S1 C2S' H2S3 109.5 . . ?
H2S2 C2S' H2S3 109.5 . . ?
C1S' C3S' H3S1 109.5 . . ?
C1S' C3S' H3S2 109.5 . . ?
H3S1 C3S' H3S2 109.5 . . ?
C1S' C3S' H3S3 109.5 . . ?
H3S1 C3S' H3S3 109.5 . . ?
H3S2 C3S' H3S3 109.5 . . ?
O1S C1S C3S 125.6(14) . . ?
O1S C1S C2S 119.2(12) . . ?
C3S C1S C2S 114.8(13) . . ?
C1S C2S H2S4 109.5 . . ?
C1S C2S H2S5 109.5 . . ?
H2S4 C2S H2S5 109.5 . . ?
C1S C2S H2S6 109.5 . . ?
H2S4 C2S H2S6 109.5 . . ?
H2S5 C2S H2S6 109.5 . . ?
C1S C3S H3S4 109.5 . . ?
C1S C3S H3S5 109.5 . . ?
H3S4 C3S H3S5 109.5 . . ?
C1S C3S H3S6 109.5 . . ?
H3S4 C3S H3S6 109.5 . . ?
H3S5 C3S H3S6 109.5 . . ?
H1WA O1WA H1WB 107.7 . . ?
H1WC O1WB H1WD 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O2S 0.95 2.52 3.310(7) 140.7 1_455
C26 H26B O1S' 0.99 2.41 3.385(9) 168.3 1_545
C26 H26B O1S 0.99 2.66 3.520(10) 145.9 1_545
C40 H40 Cl1 0.95 2.76 3.501(4) 135.2 .
C56 H56 Cl1 0.95 2.70 3.508(4) 143.4 .
C58 H58 F1 0.95 2.37 3.205(5) 145.9 2_665
C68 H68 Cl1 0.95 2.79 3.384(4) 121.4 .
C74 H74 F1 0.95 2.62 3.409(5) 141.0 2_665
C75 H75A F3 0.98 2.62 3.277(14) 124.3 2_665
C75' H75E F3 0.98 2.27 2.796(18) 112.8 2_665
C76 H76A O1 0.98 2.55 3.081(7) 114.2 .
C77 H77B O2 0.98 2.43 3.042(7) 119.9 .
C80 H80B F2 0.98 2.25 3.144(9) 151.9 2_665
C6S' H6S6 O1WB 0.98 1.87 2.596(19) 128.8 2_766
C3S H3S6 F3 0.98 2.57 3.384(15) 140.4 1_655
O1WA H1WB F5 0.85 2.57 3.360(14) 155.0 1_655
O1WB H1WC O2S' 0.85 1.82 2.287(18) 112.7 .

_refine_diff_density_max         2.151
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.100


# SQUEEZE RESULTS (Version = 160117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 445 1 ' '
2 0.500 1.000 0.500 141 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_shelx_xbr
_database_code_depnum_ccdc_archive 'CCDC 1819793'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
' C164 H148 Br2 N4 O14 P8 Pd4, 2(F6 P),2(C3 H6 O) [+ solvent]'
_chemical_formula_sum            'C85 H80 Br F6 N2 O8 P5 Pd2'
_chemical_formula_weight         1819.07

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'
F F 0.0171 0.0103 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4980(17)
_cell_length_b                   16.5610(16)
_cell_length_c                   17.1294(19)
_cell_angle_alpha                83.263(7)
_cell_angle_beta                 71.977(7)
_cell_angle_gamma                75.228(7)
_cell_volume                     4299.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1873
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.57

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122609
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.273
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15141
_reflns_number_gt                12288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
  The atoms O11 C201 C202  of the solvent molecule where refined
 isotropically. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.5620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15141
_refine_ls_number_parameters     962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_restrained_S_all      1.265
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60567(2) 0.72814(2) 0.27331(2) 0.01319(9) Uani 1 1 d . . . . .
Pd2 Pd 0.77296(2) 0.81065(2) 0.21786(2) 0.01373(9) Uani 1 1 d . . . . .
Br3 Br 0.62763(2) 0.85267(2) 0.33185(2) 0.01457(11) Uani 1 1 d . . . . .
P2 P 0.55674(7) 0.80775(6) 0.16870(6) 0.0135(2) Uani 1 1 d . . . . .
P3 P 0.72255(7) 0.88157(6) 0.10823(6) 0.0146(2) Uani 1 1 d . . . . .
P4 P 0.83307(7) 0.71562(6) 0.30698(7) 0.0169(2) Uani 1 1 d . . . . .
P5 P 0.67401(7) 0.62954(6) 0.35592(7) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.8694(2) 0.9238(2) 0.2132(2) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.4500(2) 0.6864(2) 0.3502(2) 0.0199(8) Uani 1 1 d . . . . .
O1 O 0.84972(19) 1.18812(18) 0.39756(19) 0.0336(8) Uani 1 1 d . . . . .
O2 O 1.09372(19) 0.83644(19) 0.0429(2) 0.0340(8) Uani 1 1 d . . . . .
O3 O 1.1215(2) 0.7028(2) -0.05302(19) 0.0378(8) Uani 1 1 d . . . . .
O4 O 0.9917(2) 0.6193(2) -0.0276(2) 0.0422(9) Uani 1 1 d . . . . .
O5 O 0.4584(2) 0.49545(18) 0.22393(17) 0.0290(7) Uani 1 1 d . . . . .
O6 O 0.6051(2) 0.42179(17) 0.09848(19) 0.0291(7) Uani 1 1 d . . . . .
O7 O 0.7549(2) 0.4882(2) 0.0610(3) 0.0511(10) Uani 1 1 d . . . . .
C1 C 0.8869(3) 0.7712(2) 0.1330(2) 0.0177(9) Uani 1 1 d . . . . .
C2 C 0.9009(3) 0.7054(2) 0.0846(2) 0.0207(9) Uani 1 1 d . . . . .
H2 H 0.8567 0.6751 0.0944 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9774(3) 0.6823(3) 0.0222(3) 0.0260(10) Uani 1 1 d . . . . .
C4 C 1.0447(3) 0.7249(3) 0.0085(3) 0.0285(11) Uani 1 1 d . . . . .
C5 C 1.0317(3) 0.7897(2) 0.0592(3) 0.0226(10) Uani 1 1 d . . . . .
C6 C 0.9539(3) 0.8139(2) 0.1220(3) 0.0198(9) Uani 1 1 d . . . . .
C7 C 0.9441(3) 0.8834(2) 0.1704(2) 0.0187(9) Uani 1 1 d . . . . .
H7 H 0.9952 0.8998 0.1705 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8670(3) 0.9893(2) 0.2605(3) 0.0229(10) Uani 1 1 d . . . . .
C9 C 0.9185(3) 0.9804(3) 0.3120(3) 0.0258(10) Uani 1 1 d . . . . .
H9 H 0.9593 0.9290 0.3153 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9113(3) 1.0463(3) 0.3595(3) 0.0274(11) Uani 1 1 d . . . . .
H10 H 0.9463 1.0399 0.3956 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8527(3) 1.1206(3) 0.3534(3) 0.0264(11) Uani 1 1 d . . . . .
C12 C 0.7997(3) 1.1308(3) 0.3024(3) 0.0278(11) Uani 1 1 d . . . . .
H12 H 0.7592 1.1825 0.2989 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8066(3) 1.0650(3) 0.2569(3) 0.0271(10) Uani 1 1 d . . . . .
H13 H 0.7698 1.0711 0.2225 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7680(3) 1.2914(3) 0.4921(3) 0.0308(11) Uani 1 1 d . . . . .
H14 H 0.8146 1.3193 0.4715 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7735(3) 1.2171(3) 0.4596(3) 0.0265(10) Uani 1 1 d . . . . .
C16 C 0.7066(3) 1.1760(2) 0.4887(3) 0.0228(10) Uani 1 1 d . . . . .
H16 H 0.7108 1.1246 0.4666 0.027 Uiso 1 1 calc R U . . .
C17 C 1.1741(3) 0.7937(3) 0.0608(4) 0.0503(15) Uani 1 1 d . . . . .
H17A H 1.2143 0.8312 0.0475 0.075 Uiso 1 1 calc R U . . .
H17B H 1.1615 0.7768 0.1193 0.075 Uiso 1 1 calc R U . . .
H17C H 1.2012 0.7440 0.0278 0.075 Uiso 1 1 calc R U . . .
C18 C 1.1249(4) 0.7583(5) -0.1262(3) 0.084(3) Uani 1 1 d . . . . .
H18A H 1.1810 0.7397 -0.1680 0.126 Uiso 1 1 calc R U . . .
H18B H 1.0768 0.7571 -0.1478 0.126 Uiso 1 1 calc R U . . .
H18C H 1.1194 0.8155 -0.1118 0.126 Uiso 1 1 calc R U . . .
C19 C 0.9229(5) 0.5820(4) -0.0223(5) 0.088(3) Uani 1 1 d . . . . .
H19A H 0.9433 0.5378 -0.0620 0.131 Uiso 1 1 calc R U . . .
H19B H 0.9031 0.5578 0.0334 0.131 Uiso 1 1 calc R U . . .
H19C H 0.8743 0.6242 -0.0345 0.131 Uiso 1 1 calc R U . . .
C20 C 0.6059(3) 0.6297(2) 0.2153(2) 0.0159(9) Uani 1 1 d . . . . .
C21 C 0.6779(3) 0.5944(2) 0.1537(3) 0.0195(9) Uani 1 1 d . . . . .
H21 H 0.7281 0.6175 0.1380 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6792(3) 0.5251(2) 0.1135(3) 0.0253(10) Uani 1 1 d . . . . .
C23 C 0.6040(3) 0.4923(2) 0.1364(3) 0.0222(10) Uani 1 1 d . . . . .
C24 C 0.5313(3) 0.5282(2) 0.1961(2) 0.0188(9) Uani 1 1 d . . . . .
C25 C 0.5303(3) 0.5974(2) 0.2377(2) 0.0171(9) Uani 1 1 d . . . . .
C26 C 0.4524(3) 0.6320(2) 0.3021(2) 0.0186(9) Uani 1 1 d . . . . .
H26 H 0.4006 0.6133 0.3089 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4208(3) 0.4763(3) 0.1668(3) 0.0379(12) Uani 1 1 d . . . . .
H27A H 0.3696 0.4536 0.1961 0.057 Uiso 1 1 calc R U . . .
H27B H 0.4026 0.5272 0.1350 0.057 Uiso 1 1 calc R U . . .
H27C H 0.4640 0.4348 0.1295 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6345(4) 0.3464(3) 0.1422(4) 0.0496(15) Uani 1 1 d . . . . .
H28A H 0.6346 0.2981 0.1141 0.074 Uiso 1 1 calc R U . . .
H28B H 0.6940 0.3433 0.1441 0.074 Uiso 1 1 calc R U . . .
H28C H 0.5950 0.3462 0.1983 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7620(5) 0.4647(4) -0.0103(5) 0.085(2) Uani 1 1 d . . . . .
H29A H 0.8236 0.4393 -0.0376 0.128 Uiso 1 1 calc R U . . .
H29B H 0.7267 0.4236 -0.0041 0.128 Uiso 1 1 calc R U . . .
H29C H 0.7412 0.5132 -0.0436 0.128 Uiso 1 1 calc R U . . .
C30 C 0.7929(3) 0.6202(2) 0.3207(3) 0.0198(9) Uani 1 1 d . . . . .
H30A H 0.8186 0.5823 0.3605 0.024 Uiso 1 1 calc R U . . .
H30B H 0.8162 0.5924 0.2675 0.024 Uiso 1 1 calc R U . . .
C31 C 0.8099(3) 0.7533(2) 0.4087(3) 0.0190(9) Uani 1 1 d . . . . .
C32 C 0.7875(3) 0.8391(3) 0.4193(3) 0.0228(10) Uani 1 1 d . . . . .
H32 H 0.7840 0.8770 0.3737 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7705(3) 0.8691(3) 0.4959(3) 0.0337(12) Uani 1 1 d . . . . .
H33 H 0.7563 0.9276 0.5028 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7741(3) 0.8137(3) 0.5626(3) 0.0368(12) Uani 1 1 d . . . . .
H34 H 0.7607 0.8345 0.6157 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7969(3) 0.7287(3) 0.5527(3) 0.0290(11) Uani 1 1 d . . . . .
H35 H 0.7994 0.6910 0.5987 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8161(3) 0.6984(3) 0.4759(3) 0.0231(10) Uani 1 1 d . . . . .
H36 H 0.8337 0.6399 0.4687 0.028 Uiso 1 1 calc R U . . .
C37 C 0.6436(3) 0.6414(3) 0.4667(3) 0.0216(10) Uani 1 1 d . . . . .
C38 C 0.6805(3) 0.5772(3) 0.5145(3) 0.0297(11) Uani 1 1 d . . . . .
H38 H 0.7201 0.5286 0.4891 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6602(3) 0.5836(3) 0.5977(3) 0.0373(13) Uani 1 1 d . . . . .
H39 H 0.6858 0.5399 0.6299 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6011(4) 0.6552(3) 0.6347(3) 0.0381(13) Uani 1 1 d . . . . .
H40 H 0.5869 0.6604 0.6923 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5638(3) 0.7179(3) 0.5877(3) 0.0338(12) Uani 1 1 d . . . . .
H41 H 0.5235 0.7661 0.6131 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5844(3) 0.7112(3) 0.5037(3) 0.0266(11) Uani 1 1 d . . . . .
H42 H 0.5581 0.7546 0.4716 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6654(3) 0.5218(2) 0.3549(3) 0.0214(10) Uani 1 1 d . . . . .
C44 C 0.7324(3) 0.4592(3) 0.3139(3) 0.0308(11) Uani 1 1 d . . . . .
H44 H 0.7875 0.4707 0.2840 0.037 Uiso 1 1 calc R U . . .
C45 C 0.7194(4) 0.3793(3) 0.3161(3) 0.0407(13) Uani 1 1 d . . . . .
H45 H 0.7663 0.3360 0.2888 0.049 Uiso 1 1 calc R U . . .
C46 C 0.6390(4) 0.3621(3) 0.3575(3) 0.0370(13) Uani 1 1 d . . . . .
H46 H 0.6301 0.3077 0.3575 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5723(3) 0.4240(3) 0.3987(3) 0.0317(12) Uani 1 1 d . . . . .
H47 H 0.5172 0.4123 0.4282 0.038 Uiso 1 1 calc R U . . .
C48 C 0.5854(3) 0.5034(3) 0.3973(3) 0.0281(11) Uani 1 1 d . . . . .
H48 H 0.5387 0.5461 0.4258 0.034 Uiso 1 1 calc R U . . .
C49 C 0.9519(3) 0.6718(3) 0.2796(3) 0.0290(11) Uani 1 1 d . . . . .
C50 C 1.0044(3) 0.7128(3) 0.3010(4) 0.0451(14) Uani 1 1 d . . . . .
H50 H 0.9791 0.7629 0.3301 0.054 Uiso 1 1 calc R U . . .
C51 C 1.0950(3) 0.6804(4) 0.2797(4) 0.0645(19) Uani 1 1 d . . . . .
H51 H 1.1311 0.7089 0.2942 0.077 Uiso 1 1 calc R U . . .
C52 C 1.1327(4) 0.6073(4) 0.2378(4) 0.0565(17) Uani 1 1 d . . . . .
H52 H 1.1943 0.5852 0.2241 0.068 Uiso 1 1 calc R U . . .
C53 C 1.0804(4) 0.5674(4) 0.2164(4) 0.0633(18) Uani 1 1 d . . . . .
H53 H 1.1059 0.5173 0.1874 0.076 Uiso 1 1 calc R U . . .
C54 C 0.9907(3) 0.5990(3) 0.2366(3) 0.0447(14) Uani 1 1 d . . . . .
H54 H 0.9553 0.5705 0.2209 0.054 Uiso 1 1 calc R U . . .
C55 C 0.6500(3) 0.8266(2) 0.0832(2) 0.0169(9) Uani 1 1 d . . . . .
H55A H 0.6272 0.8597 0.0393 0.020 Uiso 1 1 calc R U . . .
H55B H 0.6856 0.7721 0.0606 0.020 Uiso 1 1 calc R U . . .
C56 C 0.4970(3) 0.7593(2) 0.1214(2) 0.0158(9) Uani 1 1 d . . . . .
C57 C 0.5359(3) 0.7134(2) 0.0514(2) 0.0185(9) Uani 1 1 d . . . . .
H57 H 0.5960 0.7092 0.0228 0.022 Uiso 1 1 calc R U . . .
C58 C 0.4866(3) 0.6734(2) 0.0232(3) 0.0234(10) Uani 1 1 d . . . . .
H58 H 0.5131 0.6423 -0.0252 0.028 Uiso 1 1 calc R U . . .
C59 C 0.3985(3) 0.6787(3) 0.0653(3) 0.0254(10) Uani 1 1 d . . . . .
H59 H 0.3653 0.6506 0.0460 0.030 Uiso 1 1 calc R U . . .
C60 C 0.3597(3) 0.7242(3) 0.1343(3) 0.0270(11) Uani 1 1 d . . . . .
H60 H 0.2994 0.7283 0.1626 0.032 Uiso 1 1 calc R U . . .
C61 C 0.4080(3) 0.7640(2) 0.1626(3) 0.0196(9) Uani 1 1 d . . . . .
H61 H 0.3808 0.7951 0.2108 0.023 Uiso 1 1 calc R U . . .
C62 C 0.4823(3) 0.9093(2) 0.1909(2) 0.0165(9) Uani 1 1 d . . . . .
C63 C 0.4399(3) 0.9318(2) 0.2717(3) 0.0205(9) Uani 1 1 d . . . . .
H63 H 0.4519 0.8946 0.3155 0.025 Uiso 1 1 calc R U . . .
C64 C 0.3802(3) 1.0081(3) 0.2888(3) 0.0284(11) Uani 1 1 d . . . . .
H64 H 0.3520 1.0233 0.3442 0.034 Uiso 1 1 calc R U . . .
C65 C 0.3619(3) 1.0619(3) 0.2253(3) 0.0360(12) Uani 1 1 d . . . . .
H65 H 0.3211 1.1142 0.2371 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4026(3) 1.0400(3) 0.1448(3) 0.0319(11) Uani 1 1 d . . . . .
H66 H 0.3899 1.0773 0.1013 0.038 Uiso 1 1 calc R U . . .
C67 C 0.4620(3) 0.9639(3) 0.1274(3) 0.0235(10) Uani 1 1 d . . . . .
H67 H 0.4891 0.9487 0.0719 0.028 Uiso 1 1 calc R U . . .
C68 C 0.6603(3) 0.9907(2) 0.1156(2) 0.0170(9) Uani 1 1 d . . . . .
C69 C 0.6250(3) 1.0292(2) 0.1897(3) 0.0230(10) Uani 1 1 d . . . . .
H69 H 0.6354 1.0003 0.2382 0.028 Uiso 1 1 calc R U . . .
C70 C 0.5741(3) 1.1104(3) 0.1933(3) 0.0291(11) Uani 1 1 d . . . . .
H70 H 0.5490 1.1365 0.2446 0.035 Uiso 1 1 calc R U . . .
C71 C 0.5597(3) 1.1535(3) 0.1234(3) 0.0277(11) Uani 1 1 d . . . . .
H71 H 0.5240 1.2086 0.1266 0.033 Uiso 1 1 calc R U . . .
C72 C 0.5973(3) 1.1164(3) 0.0485(3) 0.0260(10) Uani 1 1 d . . . . .
H72 H 0.5890 1.1468 -0.0001 0.031 Uiso 1 1 calc R U . . .
C73 C 0.6472(3) 1.0349(2) 0.0442(3) 0.0224(10) Uani 1 1 d . . . . .
H73 H 0.6724 1.0092 -0.0073 0.027 Uiso 1 1 calc R U . . .
C74 C 0.8052(3) 0.8883(2) 0.0098(2) 0.0175(9) Uani 1 1 d . . . . .
C75 C 0.8585(3) 0.9447(3) 0.0026(3) 0.0235(10) Uani 1 1 d . . . . .
H75 H 0.8504 0.9771 0.0478 0.028 Uiso 1 1 calc R U . . .
C76 C 0.9224(3) 0.9529(3) -0.0702(3) 0.0317(11) Uani 1 1 d . . . . .
H76 H 0.9586 0.9905 -0.0747 0.038 Uiso 1 1 calc R U . . .
C77 C 0.9339(3) 0.9069(3) -0.1362(3) 0.0392(13) Uani 1 1 d . . . . .
H77 H 0.9774 0.9135 -0.1865 0.047 Uiso 1 1 calc R U . . .
C78 C 0.8827(3) 0.8514(3) -0.1295(3) 0.0367(12) Uani 1 1 d . . . . .
H78 H 0.8912 0.8193 -0.1751 0.044 Uiso 1 1 calc R U . . .
C79 C 0.8185(3) 0.8417(3) -0.0565(3) 0.0267(10) Uani 1 1 d . . . . .
H79 H 0.7836 0.8028 -0.0523 0.032 Uiso 1 1 calc R U . . .
C80 C 0.6957(3) 1.3251(3) 0.5540(3) 0.0325(12) Uani 1 1 d . . . . .
H80 H 0.6919 1.3769 0.5752 0.039 Uiso 1 1 calc R U . . .
C81 C 0.6327(3) 1.2108(2) 0.5509(3) 0.0218(10) Uani 1 1 d . . . . .
H81 H 0.5852 1.1840 0.5695 0.026 Uiso 1 1 calc R U . . .
C82 C 0.3728(3) 0.7160(2) 0.4137(2) 0.0198(9) Uani 1 1 d . . . . .
P1 P 0.26700(8) 0.31581(7) 0.18157(7) 0.0285(3) Uani 1 1 d . . . . .
F1 F 0.35287(19) 0.28352(19) 0.2103(2) 0.0581(9) Uani 1 1 d . . . . .
F2 F 0.30337(19) 0.24184(17) 0.11826(17) 0.0441(7) Uani 1 1 d . . . . .
F3 F 0.21904(18) 0.25458(16) 0.24847(16) 0.0414(7) Uani 1 1 d . . . . .
F4 F 0.1817(2) 0.34647(19) 0.1521(2) 0.0577(9) Uani 1 1 d . . . . .
F5 F 0.23257(19) 0.38775(16) 0.24544(17) 0.0435(7) Uani 1 1 d . . . . .
F6 F 0.3151(2) 0.37534(19) 0.11383(19) 0.0617(10) Uani 1 1 d . . . . .
O11 O 0.1215(4) 0.8624(4) 0.2759(4) 0.127(2) Uiso 1 1 d . . . . .
C200 C 0.2244(7) 0.9485(7) 0.2032(7) 0.148(4) Uiso 1 1 d . . . . .
H20A H 0.2643 0.9782 0.2133 0.222 Uiso 1 1 calc R U . . .
H20B H 0.2577 0.9062 0.1625 0.222 Uiso 1 1 calc R U . . .
H20C H 0.1800 0.9884 0.1823 0.222 Uiso 1 1 calc R U . . .
C201 C 0.1781(8) 0.9049(7) 0.2859(8) 0.142(4) Uiso 1 1 d . . . . .
C202 C 0.1576(9) 0.9293(8) 0.3653(8) 0.184(5) Uiso 1 1 d . . . . .
H20D H 0.2002 0.9594 0.3689 0.276 Uiso 1 1 calc R U . . .
H20E H 0.0987 0.9659 0.3806 0.276 Uiso 1 1 calc R U . . .
H20F H 0.1594 0.8798 0.4028 0.276 Uiso 1 1 calc R U . . .


_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 C20 2.006(4) . ?
Pd1 P2 2.3237(10) . ?
Pd1 P5 2.3338(11) . ?
Pd1 Br3 2.5459(5) . ?
Pd1 Pd2 3.2224(5) . ?
Pd2 C1 1.995(4) . ?
Pd2 P4 2.3168(11) . ?
Pd2 P3 2.3557(11) . ?
Pd2 Br3 2.5722(6) . ?
P2 C62 1.814(4) . ?
P2 C56 1.822(4) . ?
P2 C55 1.831(4) . ?
P3 C74 1.824(4) . ?
P3 C68 1.834(4) . ?
P3 C55 1.847(4) . ?
P4 C31 1.815(4) . ?
P4 C30 1.828(4) . ?
P4 C49 1.837(5) . ?
P5 C37 1.828(4) . ?
P5 C43 1.827(4) . ?
P5 C30 1.835(4) . ?
N1 C7 1.281(5) . ?
N1 C8 1.413(5) . ?
N2 C26 1.276(5) . ?
N2 C82 1.413(5) . ?
O1 C15 1.388(5) . ?
O1 C11 1.404(5) . ?
O2 C5 1.378(5) . ?
O2 C17 1.441(6) . ?
O3 C4 1.369(5) . ?
O3 C18 1.460(6) . ?
O4 C3 1.353(5) . ?
O4 C19 1.399(7) . ?
O5 C24 1.373(4) . ?
O5 C27 1.412(5) . ?
O6 C23 1.394(5) . ?
O6 C28 1.432(6) . ?
O7 C29 1.288(8) . ?
O7 C22 1.337(5) . ?
C1 C2 1.377(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.396(6) . ?
C6 C7 1.443(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(6) . ?
C8 C13 1.396(6) . ?
C9 C10 1.397(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C80 1.370(6) . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(6) . ?
C16 C81 1.391(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.372(6) . ?
C20 C25 1.409(5) . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.408(6) . ?
C23 C24 1.363(6) . ?
C24 C25 1.413(5) . ?
C25 C26 1.446(6) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.392(6) . ?
C31 C36 1.393(6) . ?
C32 C33 1.378(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.380(6) . ?
C37 C38 1.394(6) . ?
C38 C39 1.370(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.378(6) . ?
C43 C48 1.387(6) . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.378(7) . ?
C49 C54 1.390(7) . ?
C50 C51 1.398(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.363(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.386(6) . ?
C56 C61 1.404(5) . ?
C57 C58 1.387(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.368(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.390(6) . ?
C62 C67 1.397(6) . ?
C63 C64 1.388(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.380(6) . ?
C68 C73 1.397(6) . ?
C69 C70 1.388(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.374(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(6) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.378(6) . ?
C74 C75 1.409(5) . ?
C75 C76 1.380(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.375(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.372(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C82 1.401(5) 2_676 ?
C80 H80 0.9500 . ?
C81 C82 1.388(5) 2_676 ?
C81 H81 0.9500 . ?
C82 C81 1.387(5) 2_676 ?
C82 C80 1.401(5) 2_676 ?
P1 F4 1.584(3) . ?
P1 F6 1.584(3) . ?
P1 F5 1.586(3) . ?
P1 F1 1.587(3) . ?
P1 F3 1.595(3) . ?
P1 F2 1.603(3) . ?
O11 C201 1.363(12) . ?
C200 C201 1.577(14) . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 C202 1.380(14) . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?

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
C20 Pd1 P2 85.06(11) . . ?
C20 Pd1 P5 85.55(11) . . ?
P2 Pd1 P5 167.79(4) . . ?
C20 Pd1 Br3 171.50(11) . . ?
P2 Pd1 Br3 93.90(3) . . ?
P5 Pd1 Br3 94.24(3) . . ?
C20 Pd1 Pd2 120.16(11) . . ?
P2 Pd1 Pd2 88.50(3) . . ?
P5 Pd1 Pd2 89.50(3) . . ?
Br3 Pd1 Pd2 51.344(13) . . ?
C1 Pd2 P4 85.70(11) . . ?
C1 Pd2 P3 86.02(12) . . ?
P4 Pd2 P3 167.17(4) . . ?
C1 Pd2 Br3 176.49(11) . . ?
P4 Pd2 Br3 91.19(3) . . ?
P3 Pd2 Br3 96.77(3) . . ?
C1 Pd2 Pd1 127.56(11) . . ?
P4 Pd2 Pd1 88.52(3) . . ?
P3 Pd2 Pd1 88.78(3) . . ?
Br3 Pd2 Pd1 50.616(12) . . ?
Pd1 Br3 Pd2 78.039(17) . . ?
C62 P2 C56 100.80(18) . . ?
C62 P2 C55 105.66(18) . . ?
C56 P2 C55 103.93(18) . . ?
C62 P2 Pd1 119.28(13) . . ?
C56 P2 Pd1 115.39(12) . . ?
C55 P2 Pd1 110.21(13) . . ?
C74 P3 C68 99.94(18) . . ?
C74 P3 C55 102.73(18) . . ?
C68 P3 C55 103.61(18) . . ?
C74 P3 Pd2 116.77(14) . . ?
C68 P3 Pd2 121.13(13) . . ?
C55 P3 Pd2 110.39(13) . . ?
C31 P4 C30 106.93(18) . . ?
C31 P4 C49 102.2(2) . . ?
C30 P4 C49 100.7(2) . . ?
C31 P4 Pd2 114.66(14) . . ?
C30 P4 Pd2 110.56(14) . . ?
C49 P4 Pd2 120.15(14) . . ?
C37 P5 C43 99.78(18) . . ?
C37 P5 C30 104.61(19) . . ?
C43 P5 C30 102.68(19) . . ?
C37 P5 Pd1 120.67(15) . . ?
C43 P5 Pd1 116.66(13) . . ?
C30 P5 Pd1 110.31(13) . . ?
C7 N1 C8 118.4(3) . . ?
C26 N2 C82 120.5(3) . . ?
C15 O1 C11 117.9(3) . . ?
C5 O2 C17 114.8(3) . . ?
C4 O3 C18 112.9(4) . . ?
C3 O4 C19 119.1(4) . . ?
C24 O5 C27 119.4(3) . . ?
C23 O6 C28 111.5(3) . . ?
C29 O7 C22 124.1(5) . . ?
C2 C1 C6 119.8(4) . . ?
C2 C1 Pd2 122.0(3) . . ?
C6 C1 Pd2 118.2(3) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
O4 C3 C2 122.7(4) . . ?
O4 C3 C4 117.4(4) . . ?
C2 C3 C4 119.9(4) . . ?
O3 C4 C5 120.7(4) . . ?
O3 C4 C3 120.8(4) . . ?
C5 C4 C3 118.5(4) . . ?
O2 C5 C4 119.4(4) . . ?
O2 C5 C6 118.5(4) . . ?
C4 C5 C6 121.8(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 118.7(3) . . ?
C1 C6 C7 123.0(4) . . ?
N1 C7 C6 122.7(4) . . ?
N1 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 N1 122.9(4) . . ?
C13 C8 N1 117.9(4) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 O1 118.6(4) . . ?
C12 C11 O1 120.0(4) . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C8 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C80 C14 C15 120.2(4) . . ?
C80 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 O1 123.7(4) . . ?
C14 C15 O1 115.7(4) . . ?
C15 C16 C81 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C81 C16 H16 120.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.9(3) . . ?
C21 C20 Pd1 120.9(3) . . ?
C25 C20 Pd1 119.1(3) . . ?
C20 C21 C22 121.4(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
O7 C22 C21 118.0(4) . . ?
O7 C22 C23 123.0(4) . . ?
C21 C22 C23 118.7(4) . . ?
C24 C23 O6 120.4(4) . . ?
C24 C23 C22 120.2(4) . . ?
O6 C23 C22 119.4(4) . . ?
C23 C24 O5 122.3(3) . . ?
C23 C24 C25 121.2(3) . . ?
O5 C24 C25 116.3(4) . . ?
C20 C25 C24 118.5(4) . . ?
C20 C25 C26 122.4(3) . . ?
C24 C25 C26 119.1(3) . . ?
N2 C26 C25 123.0(3) . . ?
N2 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P4 C30 P5 118.2(2) . . ?
P4 C30 H30A 107.8 . . ?
P5 C30 H30A 107.8 . . ?
P4 C30 H30B 107.8 . . ?
P5 C30 H30B 107.8 . . ?
H30A C30 H30B 107.1 . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 P4 119.1(3) . . ?
C36 C31 P4 121.5(3) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 119.8(4) . . ?
C42 C37 P5 121.6(3) . . ?
C38 C37 P5 118.5(3) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.4(5) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 119.7(4) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C48 118.7(4) . . ?
C44 C43 P5 124.2(3) . . ?
C48 C43 P5 117.1(3) . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 121.2(5) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 P4 119.4(4) . . ?
C54 C49 P4 121.8(4) . . ?
C49 C50 C51 119.8(5) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 119.1(5) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 120.8(6) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 120.6(6) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
P2 C55 P3 115.8(2) . . ?
P2 C55 H55A 108.3 . . ?
P3 C55 H55A 108.3 . . ?
P2 C55 H55B 108.3 . . ?
P3 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C57 C56 C61 118.8(3) . . ?
C57 C56 P2 123.7(3) . . ?
C61 C56 P2 117.3(3) . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 120.4(4) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 119.8(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C56 121.1(4) . . ?
C60 C61 H61 119.4 . . ?
C56 C61 H61 119.4 . . ?
C63 C62 C67 118.8(4) . . ?
C63 C62 P2 120.4(3) . . ?
C67 C62 P2 120.7(3) . . ?
C64 C63 C62 120.5(4) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.2(4) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 120.0(4) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C62 120.4(4) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C69 C68 C73 119.6(4) . . ?
C69 C68 P3 121.7(3) . . ?
C73 C68 P3 118.7(3) . . ?
C68 C69 C70 119.8(4) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 120.7(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 119.8(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 120.1(4) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C68 119.9(4) . . ?
C72 C73 H73 120.1 . . ?
C68 C73 H73 120.1 . . ?
C79 C74 C75 119.0(4) . . ?
C79 C74 P3 124.1(3) . . ?
C75 C74 P3 116.9(3) . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C75 120.5(4) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 119.9(4) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C79 120.5(5) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C74 C79 C78 120.2(4) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C14 C80 C82 120.7(4) . 2_676 ?
C14 C80 H80 119.7 . . ?
C82 C80 H80 119.7 2_676 . ?
C16 C81 C82 121.1(4) . 2_676 ?
C16 C81 H81 119.4 . . ?
C82 C81 H81 119.4 2_676 . ?
C81 C82 C80 118.2(4) 2_676 2_676 ?
C81 C82 N2 116.8(3) 2_676 . ?
C80 C82 N2 124.9(4) 2_676 . ?
F4 P1 F6 90.67(18) . . ?
F4 P1 F5 90.94(18) . . ?
F6 P1 F5 90.24(16) . . ?
F4 P1 F1 178.97(18) . . ?
F6 P1 F1 89.63(19) . . ?
F5 P1 F1 90.05(16) . . ?
F4 P1 F3 89.19(16) . . ?
F6 P1 F3 178.90(17) . . ?
F5 P1 F3 90.86(15) . . ?
F1 P1 F3 90.48(18) . . ?
F4 P1 F2 90.36(17) . . ?
F6 P1 F2 90.23(16) . . ?
F5 P1 F2 178.61(18) . . ?
F1 P1 F2 88.65(16) . . ?
F3 P1 F2 88.67(15) . . ?
C201 C200 H20A 109.5 . . ?
C201 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C201 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
O11 C201 C202 113.0(12) . . ?
O11 C201 C200 112.4(10) . . ?
C202 C201 C200 128.6(12) . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 O11 0.95 2.53 3.330(8) 142.3 1_655
C17 H17C O3 0.98 2.43 3.038(7) 119.4 .
C18 H18C O2 0.98 2.60 3.153(8) 115.7 .
C19 H19C F4 0.98 2.42 3.169(8) 133.2 2_665
C27 H27A F5 0.98 2.62 3.589(5) 168.6 .
C27 H27A F6 0.98 2.51 3.078(5) 117.0 .
C27 H27C O6 0.98 2.18 2.843(6) 123.6 .
C29 H29B O6 0.98 2.22 2.884(8) 123.6 .
C29 H29C F6 0.98 2.24 3.218(8) 176.2 2_665
C42 H42 Br3 0.95 2.83 3.549(4) 132.9 .
C57 H57 F2 0.95 2.64 3.429(5) 140.2 2_665
C63 H63 Br3 0.95 2.90 3.459(4) 118.9 .
C69 H69 Br3 0.95 2.77 3.579(4) 143.4 .
C79 H79 F2 0.95 2.37 3.186(5) 143.5 2_665

_refine_diff_density_max         2.036
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.104


# SQUEEZE RESULTS (Version = 160117) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 465 1 ' '
2 0.500 1.000 0.500 141 -2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
