# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_afh386
_database_code_depnum_ccdc_archive 'CCDC 1518636'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H50 Cl2 N2 P2 Pt S4 W'
_chemical_formula_weight         1378.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0874(8)
_cell_length_b                   15.6390(9)
_cell_length_c                   24.3593(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.6962(6)
_cell_angle_gamma                90
_cell_volume                     5191.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    Not_measured
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    5.271
_shelx_estimated_absorpt_T_min   0.204
_shelx_estimated_absorpt_T_max   0.471
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_T_max  0.5216
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(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            58665
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12232
_reflns_number_gt                11099
_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. 
;

_computing_data_collection       'Bruker APEX2 2011.4-1, 2011'
_computing_cell_refinement       'Bruker SAINT 7.68a, 2009'
_computing_data_reduction        'Bruker SAINT 7.68a, 2009'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0231P)²+6.6209P] 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       none
_refine_ls_number_reflns         12232
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_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
W1 W 0.32364(2) 0.86498(2) 0.13634(2) 0.01397(3) Uani 1 1 d . . . . .
Pt1 Pt 0.35947(2) 1.00122(2) 0.21550(2) 0.01609(3) Uani 1 1 d . . . . .
S1 S 0.40501(4) 0.86089(4) 0.23834(3) 0.01667(12) Uani 1 1 d . . . . .
S2 S 0.29731(4) 0.95866(4) 0.05907(3) 0.01884(12) Uani 1 1 d . . . . .
S3 S 0.18200(4) 0.90248(4) 0.16584(3) 0.01893(12) Uani 1 1 d . . . . .
S4 S 0.39333(5) 0.72385(4) 0.14134(3) 0.01889(12) Uani 1 1 d . . . . .
P1 P 0.43634(5) 1.07579(4) 0.29320(3) 0.01999(13) Uani 1 1 d . . . . .
P2 P 0.27228(5) 1.12197(4) 0.18677(3) 0.02033(13) Uani 1 1 d . . . . .
N1 N 0.46708(15) 0.90912(13) 0.13990(8) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.21339(15) 0.79619(13) 0.08029(9) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.54496(18) 0.86946(15) 0.18068(11) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.52690(18) 0.84540(16) 0.23227(11) 0.0178(5) Uani 1 1 d . . . . .
C3 C 0.59716(19) 0.80503(17) 0.27440(11) 0.0214(5) Uani 1 1 d . . . . .
H3A H 0.5827 0.7901 0.3092 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6892(2) 0.78627(18) 0.26591(12) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.7059(2) 0.80681(18) 0.21371(12) 0.0258(6) Uani 1 1 d . . . . .
H5A H 0.7674 0.7928 0.2067 0.031 Uiso 1 1 calc R U . . .
C6 C 0.63553(19) 0.84724(17) 0.17142(11) 0.0215(5) Uani 1 1 d . . . . .
H6A H 0.6491 0.8598 0.1360 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7669(2) 0.7436(2) 0.31177(13) 0.0370(7) Uani 1 1 d . . . . .
H7A H 0.8093 0.7088 0.2944 0.056 Uiso 1 1 calc R U . . .
H7B H 0.7355 0.7070 0.3347 0.056 Uiso 1 1 calc R U . . .
H7C H 0.8064 0.7874 0.3360 0.056 Uiso 1 1 calc R U . . .
C8 C 0.48905(18) 0.97627(16) 0.10729(10) 0.0166(5) Uani 1 1 d . . . . .
C9 C 0.41072(18) 1.00635(16) 0.06400(11) 0.0179(5) Uani 1 1 d . . . . .
C10 C 0.42324(19) 1.07184(16) 0.02748(11) 0.0200(5) Uani 1 1 d . . . . .
H10A H 0.3690 1.0899 -0.0021 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5136(2) 1.11060(16) 0.03386(11) 0.0212(5) Uani 1 1 d . . . . .
C12 C 0.59137(19) 1.08247(17) 0.07806(11) 0.0219(5) Uani 1 1 d . . . . .
H12A H 0.6537 1.1090 0.0833 0.026 Uiso 1 1 calc R U . . .
C13 C 0.58088(19) 1.01742(17) 0.11448(11) 0.0205(5) Uani 1 1 d . . . . .
H13A H 0.6352 1.0004 0.1443 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5269(2) 1.18300(18) -0.00431(12) 0.0255(6) Uani 1 1 d . . . . .
H14A H 0.4642 1.2126 -0.0187 0.038 Uiso 1 1 calc R U . . .
H14B H 0.5496 1.1602 -0.0362 0.038 Uiso 1 1 calc R U . . .
H14C H 0.5756 1.2233 0.0172 0.038 Uiso 1 1 calc R U . . .
C15 C 0.11295(18) 0.80441(16) 0.07505(11) 0.0185(5) Uani 1 1 d . . . . .
C16 C 0.08593(19) 0.85917(16) 0.11413(11) 0.0194(5) Uani 1 1 d . . . . .
C17 C -0.0126(2) 0.87400(18) 0.11261(12) 0.0249(6) Uani 1 1 d . . . . .
H17A H -0.0289 0.9130 0.1387 0.030 Uiso 1 1 calc R U . . .
C18 C -0.08631(19) 0.83268(19) 0.07373(13) 0.0275(6) Uani 1 1 d . . . . .
C19 C -0.0600(2) 0.7727(2) 0.03782(12) 0.0285(6) Uani 1 1 d . . . . .
H19A H -0.1102 0.7414 0.0123 0.034 Uiso 1 1 calc R U . . .
C20 C 0.03686(19) 0.75749(18) 0.03838(11) 0.0246(6) Uani 1 1 d . . . . .
H20A H 0.0524 0.7153 0.0140 0.029 Uiso 1 1 calc R U . . .
C21 C -0.1926(2) 0.8510(3) 0.07109(17) 0.0467(9) Uani 1 1 d . . . . .
H21A H -0.2047 0.8406 0.1084 0.070 Uiso 1 1 calc R U . . .
H21B H -0.2347 0.8134 0.0429 0.070 Uiso 1 1 calc R U . . .
H21C H -0.2074 0.9108 0.0602 0.070 Uiso 1 1 calc R U . . .
C22 C 0.24781(18) 0.73792(16) 0.04550(11) 0.0187(5) Uani 1 1 d . . . . .
C23 C 0.33391(19) 0.69335(16) 0.07194(11) 0.0190(5) Uani 1 1 d . . . . .
C24 C 0.3711(2) 0.63091(17) 0.04207(12) 0.0234(5) Uani 1 1 d . . . . .
H24A H 0.4274 0.5991 0.0609 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3269(2) 0.61454(18) -0.01477(12) 0.0272(6) Uani 1 1 d . . . . .
C26 C 0.2456(2) 0.66400(19) -0.04179(12) 0.0275(6) Uani 1 1 d . . . . .
H26A H 0.2165 0.6555 -0.0811 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2069(2) 0.72488(18) -0.01253(11) 0.0234(5) Uani 1 1 d . . . . .
H27A H 0.1522 0.7581 -0.0319 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3665(3) 0.5467(2) -0.04715(14) 0.0402(8) Uani 1 1 d . . . . .
H28A H 0.4376 0.5416 -0.0317 0.060 Uiso 1 1 calc R U . . .
H28B H 0.3524 0.5628 -0.0873 0.060 Uiso 1 1 calc R U . . .
H28C H 0.3352 0.4918 -0.0435 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3873(2) 1.18519(17) 0.28700(12) 0.0258(6) Uani 1 1 d . . . . .
H29A H 0.3917 1.2090 0.3252 0.031 Uiso 1 1 calc R U . . .
H29B H 0.4262 1.2221 0.2678 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2800(2) 1.18343(18) 0.25258(12) 0.0272(6) Uani 1 1 d . . . . .
H30A H 0.2560 1.2425 0.2431 0.033 Uiso 1 1 calc R U . . .
H30B H 0.2387 1.1562 0.2750 0.033 Uiso 1 1 calc R U . . .
C31 C 0.42220(19) 1.03112(17) 0.35934(11) 0.0215(5) Uani 1 1 d . . . . .
C32 C 0.3622(2) 1.06555(18) 0.39066(11) 0.0241(6) Uani 1 1 d . . . . .
H32A H 0.3259 1.1161 0.3780 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3549(2) 1.0262(2) 0.44057(12) 0.0278(6) Uani 1 1 d . . . . .
H33A H 0.3140 1.0504 0.4621 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4068(2) 0.95227(19) 0.45910(12) 0.0281(6) Uani 1 1 d . . . . .
H34A H 0.4025 0.9261 0.4936 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4655(2) 0.9163(2) 0.42707(13) 0.0323(7) Uani 1 1 d . . . . .
H35A H 0.5002 0.8648 0.4392 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4734(2) 0.95531(19) 0.37785(12) 0.0285(6) Uani 1 1 d . . . . .
H36A H 0.5138 0.9307 0.3562 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5686(2) 1.08612(17) 0.30572(11) 0.0232(5) Uani 1 1 d . . . . .
C38 C 0.6242(2) 1.12733(19) 0.35427(13) 0.0319(7) Uani 1 1 d . . . . .
H38A H 0.5926 1.1518 0.3806 0.038 Uiso 1 1 calc R U . . .
C39 C 0.7252(2) 1.1325(2) 0.36393(14) 0.0380(7) Uani 1 1 d . . . . .
H39A H 0.7626 1.1610 0.3968 0.046 Uiso 1 1 calc R U . . .
C40 C 0.7718(2) 1.0964(2) 0.32612(15) 0.0386(8) Uani 1 1 d . . . . .
H40A H 0.8412 1.0997 0.3331 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7177(2) 1.0555(2) 0.27826(14) 0.0345(7) Uani 1 1 d . . . . .
H41A H 0.7498 1.0302 0.2524 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6161(2) 1.05113(18) 0.26775(13) 0.0280(6) Uani 1 1 d . . . . .
H42A H 0.5790 1.0240 0.2343 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1419(2) 1.11498(17) 0.15270(13) 0.0247(6) Uani 1 1 d . . . . .
C44 C 0.0717(2) 1.12229(19) 0.18374(15) 0.0348(7) Uani 1 1 d . . . . .
H44A H 0.0912 1.1345 0.2232 0.042 Uiso 1 1 calc R U . . .
C45 C -0.0279(2) 1.1115(2) 0.15630(18) 0.0442(9) Uani 1 1 d . . . . .
H45A H -0.0758 1.1162 0.1775 0.053 Uiso 1 1 calc R U . . .
C46 C -0.0570(2) 1.0943(2) 0.09922(17) 0.0434(9) Uani 1 1 d . . . . .
H46A H -0.1246 1.0869 0.0811 0.052 Uiso 1 1 calc R U . . .
C47 C 0.0120(2) 1.0876(2) 0.06810(16) 0.0380(8) Uani 1 1 d . . . . .
H47A H -0.0083 1.0763 0.0285 0.046 Uiso 1 1 calc R U . . .
C48 C 0.1113(2) 1.09754(19) 0.09458(13) 0.0296(6) Uani 1 1 d . . . . .
H48A H 0.1586 1.0924 0.0730 0.036 Uiso 1 1 calc R U . . .
C49 C 0.32061(19) 1.19808(17) 0.14444(11) 0.0222(5) Uani 1 1 d . . . . .
C50 C 0.2640(2) 1.26586(19) 0.11615(14) 0.0324(7) Uani 1 1 d . . . . .
H50A H 0.1971 1.2710 0.1168 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3054(2) 1.3254(2) 0.08716(15) 0.0404(8) Uani 1 1 d . . . . .
H51A H 0.2663 1.3707 0.0674 0.048 Uiso 1 1 calc R U . . .
C52 C 0.4030(2) 1.3195(2) 0.08676(14) 0.0347(7) Uani 1 1 d . . . . .
H52A H 0.4310 1.3611 0.0672 0.042 Uiso 1 1 calc R U . . .
C53 C 0.4595(2) 1.25360(18) 0.11466(12) 0.0273(6) Uani 1 1 d . . . . .
H53A H 0.5268 1.2500 0.1146 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4187(2) 1.19229(17) 0.14294(11) 0.0231(5) Uani 1 1 d . . . . .
H54A H 0.4578 1.1461 0.1614 0.028 Uiso 1 1 calc R U . . .
C55 C 0.0590(2) 0.9212(2) 0.28044(14) 0.0387(8) Uani 1 1 d . . . . .
H55A H 0.0925 0.8720 0.3028 0.046 Uiso 1 1 calc R U . . .
H55B H 0.0845 0.9268 0.2463 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl -0.06786(8) 0.90100(9) 0.25936(5) 0.0711(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08598(13) 1.01387(7) 0.32103(5) 0.0819(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N2 2.088(2) . ?
W1 N1 2.116(2) . ?
W1 S2 2.3392(6) . ?
W1 S3 2.3599(6) . ?
W1 S4 2.4061(6) . ?
W1 S1 2.4590(6) . ?
W1 Pt1 2.83188(17) . ?
Pt1 P1 2.2527(7) . ?
Pt1 P2 2.2646(7) . ?
Pt1 S1 2.3144(6) . ?
S1 C2 1.777(3) . ?
S2 C9 1.740(3) . ?
S3 C16 1.736(3) . ?
S4 C23 1.752(3) . ?
P1 C31 1.813(3) . ?
P1 C37 1.817(3) . ?
P1 C29 1.837(3) . ?
P2 C49 1.817(3) . ?
P2 C43 1.817(3) . ?
P2 C30 1.849(3) . ?
N1 C8 1.398(3) . ?
N1 C1 1.422(3) . ?
N2 C15 1.394(3) . ?
N2 C22 1.412(3) . ?
C1 C6 1.395(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.384(3) . ?
C3 C4 1.395(4) . ?
C4 C5 1.388(4) . ?
C4 C7 1.507(4) . ?
C5 C6 1.388(4) . ?
C8 C9 1.400(3) . ?
C8 C13 1.415(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.383(4) . ?
C11 C12 1.398(4) . ?
C11 C14 1.507(4) . ?
C12 C13 1.382(4) . ?
C15 C16 1.403(4) . ?
C15 C20 1.414(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.376(4) . ?
C18 C19 1.395(4) . ?
C18 C21 1.510(4) . ?
C19 C20 1.382(4) . ?
C22 C27 1.400(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.400(4) . ?
C25 C28 1.510(4) . ?
C26 C27 1.382(4) . ?
C29 C30 1.532(4) . ?
C31 C32 1.384(4) . ?
C31 C36 1.401(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.391(4) . ?
C35 C36 1.374(4) . ?
C37 C42 1.384(4) . ?
C37 C38 1.399(4) . ?
C38 C39 1.384(5) . ?
C39 C40 1.380(5) . ?
C40 C41 1.378(5) . ?
C41 C42 1.390(4) . ?
C43 C44 1.393(4) . ?
C43 C48 1.398(4) . ?
C44 C45 1.404(5) . ?
C45 C46 1.373(5) . ?
C46 C47 1.380(5) . ?
C47 C48 1.393(4) . ?
C49 C54 1.395(4) . ?
C49 C50 1.398(4) . ?
C50 C51 1.383(4) . ?
C51 C52 1.380(5) . ?
C52 C53 1.372(4) . ?
C53 C54 1.387(4) . ?
C55 Cl2 1.742(3) . ?
C55 Cl1 1.758(3) . ?

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
N2 W1 N1 137.67(8) . . ?
N2 W1 S2 81.76(6) . . ?
N1 W1 S2 77.50(6) . . ?
N2 W1 S3 77.35(6) . . ?
N1 W1 S3 141.15(6) . . ?
S2 W1 S3 96.64(2) . . ?
N2 W1 S4 77.69(6) . . ?
N1 W1 S4 85.64(6) . . ?
S2 W1 S4 126.49(2) . . ?
S3 W1 S4 125.32(2) . . ?
N2 W1 S1 136.57(6) . . ?
N1 W1 S1 76.79(6) . . ?
S2 W1 S1 140.12(2) . . ?
S3 W1 S1 84.96(2) . . ?
S4 W1 S1 81.10(2) . . ?
N2 W1 Pt1 143.86(6) . . ?
N1 W1 Pt1 73.93(5) . . ?
S2 W1 Pt1 92.361(17) . . ?
S3 W1 Pt1 67.918(16) . . ?
S4 W1 Pt1 130.972(15) . . ?
S1 W1 Pt1 51.289(14) . . ?
P1 Pt1 P2 86.30(2) . . ?
P1 Pt1 S1 104.13(2) . . ?
P2 Pt1 S1 163.85(2) . . ?
P1 Pt1 W1 157.857(18) . . ?
P2 Pt1 W1 115.336(18) . . ?
S1 Pt1 W1 56.003(15) . . ?
C2 S1 Pt1 108.91(9) . . ?
C2 S1 W1 97.59(8) . . ?
Pt1 S1 W1 72.707(17) . . ?
C9 S2 W1 104.93(9) . . ?
C16 S3 W1 104.23(9) . . ?
C23 S4 W1 96.43(9) . . ?
C31 P1 C37 102.96(12) . . ?
C31 P1 C29 107.94(13) . . ?
C37 P1 C29 106.21(13) . . ?
C31 P1 Pt1 114.17(9) . . ?
C37 P1 Pt1 116.16(9) . . ?
C29 P1 Pt1 108.81(9) . . ?
C49 P2 C43 105.14(12) . . ?
C49 P2 C30 101.75(13) . . ?
C43 P2 C30 104.92(13) . . ?
C49 P2 Pt1 118.02(9) . . ?
C43 P2 Pt1 119.82(9) . . ?
C30 P2 Pt1 104.93(9) . . ?
C8 N1 C1 118.8(2) . . ?
C8 N1 W1 124.64(16) . . ?
C1 N1 W1 116.48(16) . . ?
C15 N2 C22 120.0(2) . . ?
C15 N2 W1 125.58(17) . . ?
C22 N2 W1 114.42(15) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 N1 124.8(2) . . ?
C2 C1 N1 117.5(2) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 S1 121.7(2) . . ?
C1 C2 S1 116.03(18) . . ?
C2 C3 C4 120.2(3) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C7 121.4(3) . . ?
C3 C4 C7 120.7(3) . . ?
C6 C5 C4 122.0(3) . . ?
C5 C6 C1 120.3(3) . . ?
N1 C8 C9 115.8(2) . . ?
N1 C8 C13 126.8(2) . . ?
C9 C8 C13 117.5(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 S2 122.2(2) . . ?
C8 C9 S2 116.26(19) . . ?
C11 C10 C9 120.8(2) . . ?
C10 C11 C12 117.9(2) . . ?
C10 C11 C14 121.0(2) . . ?
C12 C11 C14 121.0(2) . . ?
C13 C12 C11 122.4(2) . . ?
C12 C13 C8 119.9(2) . . ?
N2 C15 C16 116.0(2) . . ?
N2 C15 C20 126.8(2) . . ?
C16 C15 C20 116.9(2) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 S3 122.7(2) . . ?
C15 C16 S3 115.77(19) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C21 120.5(3) . . ?
C19 C18 C21 121.2(3) . . ?
C20 C19 C18 121.8(3) . . ?
C19 C20 C15 120.4(3) . . ?
C27 C22 C23 118.5(2) . . ?
C27 C22 N2 125.8(2) . . ?
C23 C22 N2 115.7(2) . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 S4 122.9(2) . . ?
C22 C23 S4 116.92(19) . . ?
C25 C24 C23 121.1(3) . . ?
C24 C25 C26 118.2(3) . . ?
C24 C25 C28 121.2(3) . . ?
C26 C25 C28 120.6(3) . . ?
C27 C26 C25 121.4(3) . . ?
C26 C27 C22 120.4(3) . . ?
C30 C29 P1 109.07(19) . . ?
C29 C30 P2 108.46(18) . . ?
C32 C31 C36 119.2(3) . . ?
C32 C31 P1 124.1(2) . . ?
C36 C31 P1 116.6(2) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 120.4(3) . . ?
C33 C34 C35 119.7(3) . . ?
C36 C35 C34 120.1(3) . . ?
C35 C36 C31 120.5(3) . . ?
C42 C37 C38 119.0(3) . . ?
C42 C37 P1 120.1(2) . . ?
C38 C37 P1 120.9(2) . . ?
C39 C38 C37 120.1(3) . . ?
C40 C39 C38 120.4(3) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C42 120.1(3) . . ?
C37 C42 C41 120.5(3) . . ?
C44 C43 C48 119.1(3) . . ?
C44 C43 P2 121.4(2) . . ?
C48 C43 P2 119.4(2) . . ?
C43 C44 C45 119.6(3) . . ?
C46 C45 C44 120.7(3) . . ?
C45 C46 C47 120.1(3) . . ?
C46 C47 C48 120.1(3) . . ?
C47 C48 C43 120.4(3) . . ?
C54 C49 C50 118.8(3) . . ?
C54 C49 P2 119.3(2) . . ?
C50 C49 P2 121.8(2) . . ?
C51 C50 C49 120.0(3) . . ?
C52 C51 C50 120.5(3) . . ?
C53 C52 C51 120.0(3) . . ?
C52 C53 C54 120.3(3) . . ?
C53 C54 C49 120.4(3) . . ?
Cl2 C55 Cl1 112.0(2) . . ?

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
C8 N1 C1 C6 -43.3(3) . . . . ?
W1 N1 C1 C6 139.7(2) . . . . ?
C8 N1 C1 C2 141.6(2) . . . . ?
W1 N1 C1 C2 -35.4(3) . . . . ?
C6 C1 C2 C3 3.4(4) . . . . ?
N1 C1 C2 C3 178.8(2) . . . . ?
C6 C1 C2 S1 -171.18(19) . . . . ?
N1 C1 C2 S1 4.3(3) . . . . ?
Pt1 S1 C2 C3 132.4(2) . . . . ?
W1 S1 C2 C3 -153.3(2) . . . . ?
Pt1 S1 C2 C1 -53.0(2) . . . . ?
W1 S1 C2 C1 21.3(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
S1 C2 C3 C4 173.6(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C2 C3 C4 C7 179.0(3) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C7 C4 C5 C6 -179.0(3) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C2 C1 C6 C5 -3.4(4) . . . . ?
N1 C1 C6 C5 -178.5(2) . . . . ?
C1 N1 C8 C9 173.5(2) . . . . ?
W1 N1 C8 C9 -9.8(3) . . . . ?
C1 N1 C8 C13 -7.9(4) . . . . ?
W1 N1 C8 C13 168.7(2) . . . . ?
N1 C8 C9 C10 -178.5(2) . . . . ?
C13 C8 C9 C10 2.9(4) . . . . ?
N1 C8 C9 S2 2.4(3) . . . . ?
C13 C8 C9 S2 -176.28(19) . . . . ?
W1 S2 C9 C10 -174.9(2) . . . . ?
W1 S2 C9 C8 4.2(2) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
S2 C9 C10 C11 177.6(2) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C9 C10 C11 C14 -178.2(2) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C14 C11 C12 C13 178.7(2) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
N1 C8 C13 C12 179.1(2) . . . . ?
C9 C8 C13 C12 -2.4(4) . . . . ?
C22 N2 C15 C16 175.5(2) . . . . ?
W1 N2 C15 C16 -5.1(3) . . . . ?
C22 N2 C15 C20 2.0(4) . . . . ?
W1 N2 C15 C20 -178.6(2) . . . . ?
N2 C15 C16 C17 178.8(2) . . . . ?
C20 C15 C16 C17 -7.0(4) . . . . ?
N2 C15 C16 S3 -4.2(3) . . . . ?
C20 C15 C16 S3 169.99(19) . . . . ?
W1 S3 C16 C17 -173.6(2) . . . . ?
W1 S3 C16 C15 9.4(2) . . . . ?
C15 C16 C17 C18 2.3(4) . . . . ?
S3 C16 C17 C18 -174.5(2) . . . . ?
C16 C17 C18 C19 3.1(4) . . . . ?
C16 C17 C18 C21 -178.1(3) . . . . ?
C17 C18 C19 C20 -3.5(4) . . . . ?
C21 C18 C19 C20 177.6(3) . . . . ?
C18 C19 C20 C15 -1.4(4) . . . . ?
N2 C15 C20 C19 180.0(3) . . . . ?
C16 C15 C20 C19 6.5(4) . . . . ?
C15 N2 C22 C27 42.3(4) . . . . ?
W1 N2 C22 C27 -137.1(2) . . . . ?
C15 N2 C22 C23 -141.3(2) . . . . ?
W1 N2 C22 C23 39.3(3) . . . . ?
C27 C22 C23 C24 -6.8(4) . . . . ?
N2 C22 C23 C24 176.6(2) . . . . ?
C27 C22 C23 S4 170.13(19) . . . . ?
N2 C22 C23 S4 -6.5(3) . . . . ?
W1 S4 C23 C24 155.0(2) . . . . ?
W1 S4 C23 C22 -21.8(2) . . . . ?
C22 C23 C24 C25 3.2(4) . . . . ?
S4 C23 C24 C25 -173.5(2) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C23 C24 C25 C28 -179.7(3) . . . . ?
C24 C25 C26 C27 -2.9(4) . . . . ?
C28 C25 C26 C27 178.4(3) . . . . ?
C25 C26 C27 C22 -0.7(4) . . . . ?
C23 C22 C27 C26 5.6(4) . . . . ?
N2 C22 C27 C26 -178.1(2) . . . . ?
C31 P1 C29 C30 -94.0(2) . . . . ?
C37 P1 C29 C30 156.11(19) . . . . ?
Pt1 P1 C29 C30 30.4(2) . . . . ?
P1 C29 C30 P2 -49.8(2) . . . . ?
C49 P2 C30 C29 -75.9(2) . . . . ?
C43 P2 C30 C29 174.70(19) . . . . ?
Pt1 P2 C30 C29 47.6(2) . . . . ?
C37 P1 C31 C32 127.5(2) . . . . ?
C29 P1 C31 C32 15.4(3) . . . . ?
Pt1 P1 C31 C32 -105.7(2) . . . . ?
C37 P1 C31 C36 -54.9(2) . . . . ?
C29 P1 C31 C36 -166.9(2) . . . . ?
Pt1 P1 C31 C36 71.9(2) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
P1 C31 C32 C33 179.1(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
P1 C31 C36 C35 -178.9(2) . . . . ?
C31 P1 C37 C42 127.2(2) . . . . ?
C29 P1 C37 C42 -119.5(2) . . . . ?
Pt1 P1 C37 C42 1.7(3) . . . . ?
C31 P1 C37 C38 -51.1(3) . . . . ?
C29 P1 C37 C38 62.2(3) . . . . ?
Pt1 P1 C37 C38 -176.7(2) . . . . ?
C42 C37 C38 C39 -0.2(4) . . . . ?
P1 C37 C38 C39 178.2(2) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C38 C37 C42 C41 1.2(4) . . . . ?
P1 C37 C42 C41 -177.2(2) . . . . ?
C40 C41 C42 C37 -1.4(5) . . . . ?
C49 P2 C43 C44 -130.8(2) . . . . ?
C30 P2 C43 C44 -23.9(3) . . . . ?
Pt1 P2 C43 C44 93.5(2) . . . . ?
C49 P2 C43 C48 52.6(2) . . . . ?
C30 P2 C43 C48 159.4(2) . . . . ?
Pt1 P2 C43 C48 -83.2(2) . . . . ?
C48 C43 C44 C45 0.4(4) . . . . ?
P2 C43 C44 C45 -176.3(2) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C45 C46 C47 -0.2(5) . . . . ?
C45 C46 C47 C48 0.6(5) . . . . ?
C46 C47 C48 C43 -0.6(4) . . . . ?
C44 C43 C48 C47 0.0(4) . . . . ?
P2 C43 C48 C47 176.8(2) . . . . ?
C43 P2 C49 C54 -153.0(2) . . . . ?
C30 P2 C49 C54 97.8(2) . . . . ?
Pt1 P2 C49 C54 -16.3(3) . . . . ?
C43 P2 C49 C50 31.2(3) . . . . ?
C30 P2 C49 C50 -78.0(3) . . . . ?
Pt1 P2 C49 C50 167.9(2) . . . . ?
C54 C49 C50 C51 0.3(5) . . . . ?
P2 C49 C50 C51 176.1(3) . . . . ?
C49 C50 C51 C52 -1.3(5) . . . . ?
C50 C51 C52 C53 0.8(5) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C52 C53 C54 C49 -1.5(4) . . . . ?
C50 C49 C54 C53 1.1(4) . . . . ?
P2 C49 C54 C53 -174.8(2) . . . . ?

_refine_diff_density_max         1.569
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Pentane'
####################################################################### 
# 
# 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_afh502
_database_code_depnum_ccdc_archive 'CCDC 1518637'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-26 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         ?
_chemical_formula_sum            'C55 H50 Cl2 N2 P2 Pd S4 W'
_chemical_formula_weight         1290.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0682(13)
_cell_length_b                   15.7304(14)
_cell_length_c                   24.270(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.3314(11)
_cell_angle_gamma                90
_cell_volume                     5203.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.84

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.228
_exptl_absorpt_coefficient_mu    2.918
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63378
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         28.978
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13098
_reflns_number_gt                12249
_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. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

A purple crystal of approximate dimensions 0.378 x 0.229 x 0.228 mm was mounted on a glass fiber and 
transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (20 sec/frame scan time for a sphere of diffraction data).  
The raw frame data was processed using SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction symmetry was 2/m and the 
systematic absences were consistent with the monoclinic space group P21/n that was later determined to 
be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques.  
The analytical scattering factors for neutral atoms were used throughout the analysis.  
Hydrogen atoms were included using a riding model.

At convergence, wR2 = 0.0444 and Goof = 1.033 for 626 variables refined against 13098 data (0.73 Å), 
R1 = 0.0185 for those 12249 data with I > 2.0sigma(I).  


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+3.6296P] 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         13098
_refine_ls_number_parameters     626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0444
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_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
W1 W 0.32661(2) 0.86071(2) 0.13618(2) 0.01026(2) Uani 1 1 d . . . . .
Pd1 Pd 0.36073(2) 0.99752(2) 0.21482(2) 0.01260(3) Uani 1 1 d . . . . .
S1 S 0.40521(3) 0.85730(3) 0.23781(2) 0.01268(8) Uani 1 1 d . . . . .
S2 S 0.29849(3) 0.95509(3) 0.05904(2) 0.01437(8) Uani 1 1 d . . . . .
S3 S 0.18594(3) 0.89962(3) 0.16715(2) 0.01484(8) Uani 1 1 d . . . . .
S4 S 0.39717(3) 0.72128(3) 0.13937(2) 0.01462(8) Uani 1 1 d . . . . .
P1 P 0.43719(4) 1.07394(3) 0.29356(2) 0.01621(9) Uani 1 1 d . . . . .
P2 P 0.26954(3) 1.11883(3) 0.18536(2) 0.01634(9) Uani 1 1 d . . . . .
N1 N 0.46866(10) 0.90793(9) 0.14042(6) 0.0121(3) Uani 1 1 d . . . . .
N2 N 0.21542(10) 0.79331(9) 0.08052(6) 0.0135(3) Uani 1 1 d . . . . .
C1 C 0.54709(12) 0.86936(11) 0.18101(7) 0.0134(3) Uani 1 1 d . . . . .
C2 C 0.52808(12) 0.84397(11) 0.23250(7) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.59876(13) 0.80405(11) 0.27504(8) 0.0171(3) Uani 1 1 d . . . . .
H3 H 0.5839 0.7884 0.3098 0.021 Uiso 1 1 calc R U . . .
C4 C 0.69135(14) 0.78711(12) 0.26659(8) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.70902(13) 0.80870(12) 0.21429(8) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.7710 0.7956 0.2074 0.025 Uiso 1 1 calc R U . . .
C6 C 0.63870(13) 0.84879(12) 0.17187(8) 0.0176(4) Uani 1 1 d . . . . .
H6 H 0.6529 0.8623 0.1366 0.021 Uiso 1 1 calc R U . . .
C7 C 0.76958(15) 0.74490(15) 0.31248(9) 0.0302(5) Uani 1 1 d . . . . .
H7A H 0.8149 0.7138 0.2950 0.045 Uiso 1 1 calc R U . . .
H7B H 0.7387 0.7053 0.3339 0.045 Uiso 1 1 calc R U . . .
H7C H 0.8058 0.7883 0.3383 0.045 Uiso 1 1 calc R U . . .
C8 C 0.48978(12) 0.97522(11) 0.10759(7) 0.0131(3) Uani 1 1 d . . . . .
C9 C 0.41101(12) 1.00463(11) 0.06414(7) 0.0135(3) Uani 1 1 d . . . . .
C10 C 0.42283(13) 1.07052(11) 0.02786(7) 0.0154(3) Uani 1 1 d . . . . .
H10 H 0.3685 1.0879 -0.0017 0.019 Uiso 1 1 calc R U . . .
C11 C 0.51236(13) 1.11096(11) 0.03421(8) 0.0164(3) Uani 1 1 d . . . . .
C12 C 0.59037(13) 1.08366(12) 0.07855(8) 0.0169(3) Uani 1 1 d . . . . .
H12 H 0.6521 1.1111 0.0840 0.020 Uiso 1 1 calc R U . . .
C13 C 0.58053(13) 1.01789(12) 0.11488(8) 0.0161(3) Uani 1 1 d . . . . .
H13 H 0.6349 1.0015 0.1447 0.019 Uiso 1 1 calc R U . . .
C14 C 0.52436(14) 1.18348(12) -0.00413(8) 0.0205(4) Uani 1 1 d . . . . .
H14A H 0.4624 1.2147 -0.0160 0.031 Uiso 1 1 calc R U . . .
H14B H 0.5426 1.1610 -0.0377 0.031 Uiso 1 1 calc R U . . .
H14C H 0.5759 1.2219 0.0165 0.031 Uiso 1 1 calc R U . . .
C15 C 0.11488(12) 0.80320(11) 0.07555(7) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.08941(13) 0.85818(11) 0.11516(8) 0.0156(3) Uani 1 1 d . . . . .
C17 C -0.00901(14) 0.87527(12) 0.11382(9) 0.0202(4) Uani 1 1 d . . . . .
H17 H -0.0244 0.9145 0.1401 0.024 Uiso 1 1 calc R U . . .
C18 C -0.08418(14) 0.83523(13) 0.07444(9) 0.0234(4) Uani 1 1 d . . . . .
C19 C -0.05875(14) 0.77510(13) 0.03829(8) 0.0234(4) Uani 1 1 d . . . . .
H19 H -0.1095 0.7451 0.0125 0.028 Uiso 1 1 calc R U . . .
C20 C 0.03800(13) 0.75770(12) 0.03884(8) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.0527 0.7151 0.0145 0.024 Uiso 1 1 calc R U . . .
C21 C -0.18969(16) 0.85689(17) 0.07158(12) 0.0397(6) Uani 1 1 d . . . . .
H21A H -0.1994 0.8595 0.1102 0.060 Uiso 1 1 calc R U . . .
H21B H -0.2326 0.8131 0.0497 0.060 Uiso 1 1 calc R U . . .
H21C H -0.2057 0.9122 0.0530 0.060 Uiso 1 1 calc R U . . .
C22 C 0.24903(13) 0.73563(11) 0.04458(7) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.33568(13) 0.69129(11) 0.07007(7) 0.0150(3) Uani 1 1 d . . . . .
C24 C 0.37243(14) 0.62946(12) 0.03923(8) 0.0191(4) Uani 1 1 d . . . . .
H24 H 0.4291 0.5979 0.0574 0.023 Uiso 1 1 calc R U . . .
C25 C 0.32703(15) 0.61361(13) -0.01760(8) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.24514(15) 0.66310(13) -0.04382(8) 0.0226(4) Uani 1 1 d . . . . .
H26 H 0.2154 0.6551 -0.0831 0.027 Uiso 1 1 calc R U . . .
C27 C 0.20695(14) 0.72321(12) -0.01361(8) 0.0189(4) Uani 1 1 d . . . . .
H27 H 0.1519 0.7563 -0.0324 0.023 Uiso 1 1 calc R U . . .
C28 C 0.36609(18) 0.54672(15) -0.05092(10) 0.0344(5) Uani 1 1 d . . . . .
H28A H 0.4319 0.5295 -0.0297 0.052 Uiso 1 1 calc R U . . .
H28B H 0.3692 0.5701 -0.0879 0.052 Uiso 1 1 calc R U . . .
H28C H 0.3225 0.4972 -0.0568 0.052 Uiso 1 1 calc R U . . .
C29 C 0.38455(15) 1.18180(12) 0.28661(8) 0.0213(4) Uani 1 1 d . . . . .
H29A H 0.3883 1.2059 0.3248 0.026 Uiso 1 1 calc R U . . .
H29B H 0.4221 1.2192 0.2669 0.026 Uiso 1 1 calc R U . . .
C30 C 0.27695(15) 1.17697(12) 0.25244(8) 0.0225(4) Uani 1 1 d . . . . .
H30A H 0.2503 1.2351 0.2440 0.027 Uiso 1 1 calc R U . . .
H30B H 0.2373 1.1473 0.2750 0.027 Uiso 1 1 calc R U . . .
C31 C 0.42250(14) 1.03007(12) 0.36016(8) 0.0177(4) Uani 1 1 d . . . . .
C32 C 0.36271(14) 1.06487(12) 0.39198(8) 0.0198(4) Uani 1 1 d . . . . .
H32 H 0.3268 1.1154 0.3795 0.024 Uiso 1 1 calc R U . . .
C33 C 0.35527(14) 1.02579(13) 0.44224(8) 0.0220(4) Uani 1 1 d . . . . .
H33 H 0.3147 1.0501 0.4641 0.026 Uiso 1 1 calc R U . . .
C34 C 0.40664(14) 0.95173(13) 0.46046(8) 0.0237(4) Uani 1 1 d . . . . .
H34 H 0.4021 0.9257 0.4951 0.028 Uiso 1 1 calc R U . . .
C35 C 0.46472(16) 0.91557(14) 0.42808(9) 0.0266(4) Uani 1 1 d . . . . .
H35 H 0.4989 0.8641 0.4401 0.032 Uiso 1 1 calc R U . . .
C36 C 0.47284(15) 0.95426(13) 0.37847(8) 0.0236(4) Uani 1 1 d . . . . .
H36 H 0.5129 0.9294 0.3565 0.028 Uiso 1 1 calc R U . . .
C37 C 0.56930(14) 1.08693(12) 0.30666(8) 0.0194(4) Uani 1 1 d . . . . .
C38 C 0.62338(16) 1.13044(13) 0.35470(9) 0.0270(4) Uani 1 1 d . . . . .
H38 H 0.5907 1.1553 0.3806 0.032 Uiso 1 1 calc R U . . .
C39 C 0.72430(17) 1.13717(14) 0.36443(10) 0.0324(5) Uani 1 1 d . . . . .
H39 H 0.7606 1.1668 0.3970 0.039 Uiso 1 1 calc R U . . .
C40 C 0.77295(16) 1.10092(14) 0.32693(10) 0.0316(5) Uani 1 1 d . . . . .
H40 H 0.8422 1.1058 0.3338 0.038 Uiso 1 1 calc R U . . .
C41 C 0.72023(16) 1.05788(14) 0.27968(10) 0.0300(5) Uani 1 1 d . . . . .
H41 H 0.7534 1.0326 0.2542 0.036 Uiso 1 1 calc R U . . .
C42 C 0.61833(15) 1.05129(13) 0.26922(9) 0.0232(4) Uani 1 1 d . . . . .
H42 H 0.5824 1.0223 0.2363 0.028 Uiso 1 1 calc R U . . .
C43 C 0.13843(14) 1.11310(12) 0.15145(9) 0.0205(4) Uani 1 1 d . . . . .
C44 C 0.06783(16) 1.12143(13) 0.18274(10) 0.0284(5) Uani 1 1 d . . . . .
H44 H 0.0872 1.1340 0.2222 0.034 Uiso 1 1 calc R U . . .
C45 C -0.03150(16) 1.11112(14) 0.15560(12) 0.0359(6) Uani 1 1 d . . . . .
H45 H -0.0794 1.1160 0.1770 0.043 Uiso 1 1 calc R U . . .
C46 C -0.06052(16) 1.09390(13) 0.09813(12) 0.0353(6) Uani 1 1 d . . . . .
H46 H -0.1282 1.0874 0.0801 0.042 Uiso 1 1 calc R U . . .
C47 C 0.00894(15) 1.08600(13) 0.06675(10) 0.0309(5) Uani 1 1 d . . . . .
H47 H -0.0110 1.0744 0.0271 0.037 Uiso 1 1 calc R U . . .
C48 C 0.10829(14) 1.09520(12) 0.09346(9) 0.0243(4) Uani 1 1 d . . . . .
H48 H 0.1559 1.0892 0.0719 0.029 Uiso 1 1 calc R U . . .
C49 C 0.31782(13) 1.19680(12) 0.14388(8) 0.0183(4) Uani 1 1 d . . . . .
C50 C 0.26105(15) 1.26441(13) 0.11599(10) 0.0276(4) Uani 1 1 d . . . . .
H50 H 0.1941 1.2690 0.1168 0.033 Uiso 1 1 calc R U . . .
C51 C 0.30219(17) 1.32483(15) 0.08719(11) 0.0356(5) Uani 1 1 d . . . . .
H51 H 0.2629 1.3698 0.0676 0.043 Uiso 1 1 calc R U . . .
C52 C 0.40028(16) 1.31979(14) 0.08693(10) 0.0292(5) Uani 1 1 d . . . . .
H52 H 0.4283 1.3617 0.0676 0.035 Uiso 1 1 calc R U . . .
C53 C 0.45750(15) 1.25390(12) 0.11479(8) 0.0222(4) Uani 1 1 d . . . . .
H53 H 0.5250 1.2509 0.1149 0.027 Uiso 1 1 calc R U . . .
C54 C 0.41646(14) 1.19207(12) 0.14267(8) 0.0190(4) Uani 1 1 d . . . . .
H54 H 0.4558 1.1462 0.1610 0.023 Uiso 1 1 calc R U . . .
Cl1 Cl -0.06623(13) 0.90073(10) 0.26050(7) 0.0480(4) Uani 0.8 1 d . . P A 1
Cl1B Cl -0.0621(5) 0.9329(6) 0.2768(4) 0.097(3) Uani 0.2 1 d . . P A 2
Cl2 Cl 0.08680(13) 1.01417(12) 0.32199(9) 0.0550(4) Uani 0.8 1 d . . P A 1
Cl2B Cl 0.1339(7) 0.9992(5) 0.3219(3) 0.088(3) Uani 0.2 1 d . . P A 2
C55 C 0.06120(17) 0.92110(15) 0.28118(10) 0.0322(5) Uani 1 1 d . . . . .
H55C H 0.0715 0.9223 0.2423 0.039 Uiso 0.2 1 calc R U P A 2
H55D H 0.0827 0.8647 0.2978 0.039 Uiso 0.2 1 calc R U P A 2
H55A H 0.0950 0.8724 0.3036 0.039 Uiso 0.8 1 calc R U P A 1
H55B H 0.0867 0.9269 0.2468 0.039 Uiso 0.8 1 calc R U P A 1


_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
W1 N2 2.0856(14) . ?
W1 N1 2.1103(14) . ?
W1 S2 2.3450(4) . ?
W1 S3 2.3649(5) . ?
W1 S4 2.4007(5) . ?
W1 S1 2.4412(5) . ?
W1 Pd1 2.8374(2) . ?
Pd1 P1 2.2885(5) . ?
Pd1 P2 2.3118(5) . ?
Pd1 S1 2.3227(5) . ?
Pd1 S3 2.8893(5) . ?
S1 C2 1.7773(18) . ?
S2 C9 1.7412(17) . ?
S3 C16 1.7358(19) . ?
S4 C23 1.7550(18) . ?
P1 C31 1.8160(19) . ?
P1 C37 1.818(2) . ?
P1 C29 1.8421(19) . ?
P2 C49 1.821(2) . ?
P2 C43 1.8266(19) . ?
P2 C30 1.848(2) . ?
N1 C8 1.400(2) . ?
N1 C1 1.420(2) . ?
N2 C15 1.398(2) . ?
N2 C22 1.418(2) . ?
C1 C6 1.399(2) . ?
C1 C2 1.399(2) . ?
C2 C3 1.393(2) . ?
C3 C4 1.394(3) . ?
C4 C5 1.394(3) . ?
C4 C7 1.512(3) . ?
C5 C6 1.390(3) . ?
C8 C9 1.406(2) . ?
C8 C13 1.414(2) . ?
C9 C10 1.396(2) . ?
C10 C11 1.385(2) . ?
C11 C12 1.401(3) . ?
C11 C14 1.508(2) . ?
C12 C13 1.388(3) . ?
C15 C16 1.404(3) . ?
C15 C20 1.414(2) . ?
C16 C17 1.403(2) . ?
C17 C18 1.389(3) . ?
C18 C19 1.396(3) . ?
C18 C21 1.508(3) . ?
C19 C20 1.385(3) . ?
C22 C27 1.403(2) . ?
C22 C23 1.408(2) . ?
C23 C24 1.402(2) . ?
C24 C25 1.392(3) . ?
C25 C26 1.405(3) . ?
C25 C28 1.511(3) . ?
C26 C27 1.384(3) . ?
C29 C30 1.537(3) . ?
C31 C32 1.388(3) . ?
C31 C36 1.402(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.379(3) . ?
C37 C42 1.388(3) . ?
C37 C38 1.403(3) . ?
C38 C39 1.384(3) . ?
C39 C40 1.389(3) . ?
C40 C41 1.379(3) . ?
C41 C42 1.396(3) . ?
C43 C48 1.395(3) . ?
C43 C44 1.398(3) . ?
C44 C45 1.399(3) . ?
C45 C46 1.380(4) . ?
C46 C47 1.385(3) . ?
C47 C48 1.395(3) . ?
C49 C54 1.397(3) . ?
C49 C50 1.400(3) . ?
C50 C51 1.388(3) . ?
C51 C52 1.384(3) . ?
C52 C53 1.382(3) . ?
C53 C54 1.390(3) . ?
Cl1 C55 1.767(3) . ?
Cl1B C55 1.721(7) . ?
Cl2 C55 1.754(3) . ?
Cl2B C55 1.742(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 W1 N1 139.45(5) . . ?
N2 W1 S2 81.57(4) . . ?
N1 W1 S2 77.69(4) . . ?
N2 W1 S3 77.58(4) . . ?
N1 W1 S3 138.61(4) . . ?
S2 W1 S3 95.787(16) . . ?
N2 W1 S4 78.13(4) . . ?
N1 W1 S4 86.62(4) . . ?
S2 W1 S4 126.218(16) . . ?
S3 W1 S4 126.727(15) . . ?
N2 W1 S1 136.29(4) . . ?
N1 W1 S1 76.81(4) . . ?
S2 W1 S1 139.936(15) . . ?
S3 W1 S1 83.677(15) . . ?
S4 W1 S1 82.361(14) . . ?
N2 W1 Pd1 142.76(4) . . ?
N1 W1 Pd1 72.53(4) . . ?
S2 W1 Pd1 91.368(13) . . ?
S3 W1 Pd1 66.760(11) . . ?
S4 W1 Pd1 132.180(11) . . ?
S1 W1 Pd1 51.547(10) . . ?
P1 Pd1 P2 86.257(18) . . ?
P1 Pd1 S1 104.787(17) . . ?
P2 Pd1 S1 162.563(17) . . ?
P1 Pd1 W1 157.888(13) . . ?
P2 Pd1 W1 115.442(14) . . ?
S1 Pd1 W1 55.391(12) . . ?
P1 Pd1 S3 142.365(16) . . ?
P2 Pd1 S3 87.942(17) . . ?
S1 Pd1 S3 75.049(15) . . ?
W1 Pd1 S3 48.771(9) . . ?
C2 S1 Pd1 107.68(6) . . ?
C2 S1 W1 97.74(6) . . ?
Pd1 S1 W1 73.062(12) . . ?
C9 S2 W1 104.82(6) . . ?
C16 S3 W1 103.73(6) . . ?
C16 S3 Pd1 157.87(6) . . ?
W1 S3 Pd1 64.469(12) . . ?
C23 S4 W1 96.48(6) . . ?
C31 P1 C37 102.93(9) . . ?
C31 P1 C29 107.44(9) . . ?
C37 P1 C29 106.44(9) . . ?
C31 P1 Pd1 114.22(6) . . ?
C37 P1 Pd1 117.00(6) . . ?
C29 P1 Pd1 108.19(6) . . ?
C49 P2 C43 104.91(9) . . ?
C49 P2 C30 101.91(9) . . ?
C43 P2 C30 104.59(9) . . ?
C49 P2 Pd1 118.19(6) . . ?
C43 P2 Pd1 121.32(6) . . ?
C30 P2 Pd1 103.31(6) . . ?
C8 N1 C1 118.65(14) . . ?
C8 N1 W1 124.75(11) . . ?
C1 N1 W1 116.57(11) . . ?
C15 N2 C22 120.15(14) . . ?
C15 N2 W1 125.44(12) . . ?
C22 N2 W1 114.38(11) . . ?
C6 C1 C2 117.57(16) . . ?
C6 C1 N1 125.24(16) . . ?
C2 C1 N1 116.98(15) . . ?
C3 C2 C1 122.10(16) . . ?
C3 C2 S1 121.87(14) . . ?
C1 C2 S1 115.81(13) . . ?
C2 C3 C4 119.91(17) . . ?
C3 C4 C5 118.11(17) . . ?
C3 C4 C7 120.80(18) . . ?
C5 C4 C7 121.08(18) . . ?
C6 C5 C4 122.01(17) . . ?
C5 C6 C1 120.16(17) . . ?
N1 C8 C9 115.90(15) . . ?
N1 C8 C13 126.85(16) . . ?
C9 C8 C13 117.21(16) . . ?
C10 C9 C8 121.51(16) . . ?
C10 C9 S2 122.38(13) . . ?
C8 C9 S2 116.11(13) . . ?
C11 C10 C9 121.17(16) . . ?
C10 C11 C12 117.56(16) . . ?
C10 C11 C14 121.09(17) . . ?
C12 C11 C14 121.32(16) . . ?
C13 C12 C11 122.28(16) . . ?
C12 C13 C8 120.20(16) . . ?
N2 C15 C16 115.70(15) . . ?
N2 C15 C20 126.71(17) . . ?
C16 C15 C20 117.28(16) . . ?
C17 C16 C15 121.32(17) . . ?
C17 C16 S3 122.34(15) . . ?
C15 C16 S3 116.28(13) . . ?
C18 C17 C16 120.54(19) . . ?
C17 C18 C19 118.04(17) . . ?
C17 C18 C21 120.2(2) . . ?
C19 C18 C21 121.78(19) . . ?
C20 C19 C18 122.14(18) . . ?
C19 C20 C15 120.18(18) . . ?
C27 C22 C23 118.48(16) . . ?
C27 C22 N2 125.89(16) . . ?
C23 C22 N2 115.53(15) . . ?
C24 C23 C22 120.19(16) . . ?
C24 C23 S4 122.61(14) . . ?
C22 C23 S4 117.11(13) . . ?
C25 C24 C23 120.93(18) . . ?
C24 C25 C26 118.25(18) . . ?
C24 C25 C28 121.11(19) . . ?
C26 C25 C28 120.62(19) . . ?
C27 C26 C25 121.38(18) . . ?
C26 C27 C22 120.40(18) . . ?
C30 C29 P1 108.89(13) . . ?
C29 C30 P2 109.45(13) . . ?
C32 C31 C36 119.18(18) . . ?
C32 C31 P1 124.32(15) . . ?
C36 C31 P1 116.45(14) . . ?
C31 C32 C33 120.04(18) . . ?
C34 C33 C32 120.32(18) . . ?
C33 C34 C35 119.85(19) . . ?
C36 C35 C34 120.07(19) . . ?
C35 C36 C31 120.51(19) . . ?
C42 C37 C38 119.08(19) . . ?
C42 C37 P1 119.50(15) . . ?
C38 C37 P1 121.40(16) . . ?
C39 C38 C37 120.1(2) . . ?
C38 C39 C40 120.5(2) . . ?
C41 C40 C39 119.7(2) . . ?
C40 C41 C42 120.3(2) . . ?
C37 C42 C41 120.34(19) . . ?
C48 C43 C44 119.20(19) . . ?
C48 C43 P2 119.05(15) . . ?
C44 C43 P2 121.65(16) . . ?
C43 C44 C45 119.6(2) . . ?
C46 C45 C44 120.6(2) . . ?
C45 C46 C47 120.1(2) . . ?
C46 C47 C48 119.8(2) . . ?
C43 C48 C47 120.6(2) . . ?
C54 C49 C50 118.76(18) . . ?
C54 C49 P2 118.94(14) . . ?
C50 C49 P2 122.18(15) . . ?
C51 C50 C49 120.30(19) . . ?
C52 C51 C50 120.2(2) . . ?
C53 C52 C51 120.1(2) . . ?
C52 C53 C54 120.08(19) . . ?
C53 C54 C49 120.50(17) . . ?
Cl1B C55 Cl2B 113.6(5) . . ?
Cl2 C55 Cl1 111.33(14) . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.080

