# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1505256'

_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_publcif_datablock.id            {40d485cd-d572-4770-a2ea-0bcac32bfb4c}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42 N6 Pd S2, C F3 O3 S, Cl'
_chemical_formula_sum            'C29 H42 Cl F3 N6 O3 Pd S3'
_chemical_formula_weight         817.71

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'
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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   30.6593(18)
_cell_length_b                   8.5669(5)
_cell_length_c                   33.864(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.117(2)
_cell_angle_gamma                90
_cell_volume                     8696.3(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9410
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.677
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            109630
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9951
_reflns_number_gt                8596
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 Some spatially delocalized electron density (494 e) in the lattice were found
 but acceptable refinement results could not be obtained for these electron
 densities. The solvent contributions were then modeled using SQUEEZE in the
 Platon program suite. As the NMR spectrum for this compound showed no
 obvious presence of solvents, these electron densities were therefore
 considered as water molecules. Thus the number of water molecules in this
 compound are 49,corresponding to 3a·6H2O (Z = 8). 
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0742P)²+68.5442P]
 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         9951
_refine_ls_number_parameters     534
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1866
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.163
_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_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 0.33837(2) 0.81773(5) 0.14673(2) 0.02850(12) Uani 1 1 d . . . . .
S1 S 0.28549(4) 0.84277(16) 0.18786(4) 0.0358(3) Uani 1 1 d . . . . .
S2 S 0.27990(4) 0.76953(17) 0.09159(4) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.17472(15) 0.2577(5) 0.18362(13) 0.0344(9) Uani 1 1 d . . . . .
N2 N 0.35228(13) 0.7772(5) -0.06167(12) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.25442(16) 0.6700(6) 0.18562(14) 0.0308(10) Uani 1 1 d . . . . .
C2 C 0.26717(16) 0.5277(6) 0.17200(14) 0.0322(10) Uani 1 1 d . . . . .
H2 H 0.2940 0.5220 0.1628 0.039 Uiso 1 1 calc R U . . .
C3 C 0.24180(18) 0.3943(6) 0.17142(15) 0.0359(11) Uani 1 1 d . . . . .
H3 H 0.2510 0.2999 0.1616 0.043 Uiso 1 1 calc R U . . .
C4 C 0.20249(16) 0.4017(6) 0.18559(13) 0.0283(10) Uani 1 1 d . . . . .
C5 C 0.18904(17) 0.5402(6) 0.19961(15) 0.0348(11) Uani 1 1 d . . . . .
H5 H 0.1623 0.5452 0.2090 0.042 Uiso 1 1 calc R U . . .
C6 C 0.21490(18) 0.6715(6) 0.19978(16) 0.0361(11) Uani 1 1 d . . . . .
H6 H 0.2056 0.7654 0.2098 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1536(3) 0.2229(8) 0.14070(18) 0.0579(18) Uani 1 1 d . . . . .
H7A H 0.1317 0.3027 0.1305 0.087 Uiso 1 1 calc R U . . .
H7B H 0.1390 0.1218 0.1391 0.087 Uiso 1 1 calc R U . . .
H7C H 0.1763 0.2214 0.1246 0.087 Uiso 1 1 calc R U . . .
C8 C 0.1375(2) 0.2759(8) 0.2062(2) 0.0555(17) Uani 1 1 d . . . . .
H8A H 0.1498 0.3063 0.2339 0.083 Uiso 1 1 calc R U . . .
H8B H 0.1218 0.1776 0.2060 0.083 Uiso 1 1 calc R U . . .
H8C H 0.1169 0.3557 0.1933 0.083 Uiso 1 1 calc R U . . .
C9 C 0.2023(3) 0.1213(8) 0.2015(3) 0.072(2) Uani 1 1 d . . . . .
H9A H 0.2249 0.1004 0.1860 0.108 Uiso 1 1 calc R U . . .
H9B H 0.1833 0.0304 0.2009 0.108 Uiso 1 1 calc R U . . .
H9C H 0.2166 0.1447 0.2292 0.108 Uiso 1 1 calc R U . . .
C10 C 0.30013(15) 0.7719(6) 0.04618(13) 0.0281(10) Uani 1 1 d . . . . .
C11 C 0.31798(17) 0.9057(6) 0.03339(14) 0.0312(10) Uani 1 1 d . . . . .
H11 H 0.3190 0.9975 0.0488 0.037 Uiso 1 1 calc R U . . .
C12 C 0.33451(16) 0.9072(6) -0.00201(14) 0.0314(10) Uani 1 1 d . . . . .
H12 H 0.3471 0.9986 -0.0102 0.038 Uiso 1 1 calc R U . . .
C13 C 0.33216(14) 0.7734(5) -0.02477(13) 0.0250(9) Uani 1 1 d . . . . .
C14 C 0.31404(16) 0.6388(6) -0.01306(14) 0.0307(10) Uani 1 1 d . . . . .
H14 H 0.3127 0.5476 -0.0287 0.037 Uiso 1 1 calc R U . . .
C15 C 0.29770(16) 0.6394(6) 0.02224(14) 0.0303(10) Uani 1 1 d . . . . .
H15 H 0.2847 0.5482 0.0301 0.036 Uiso 1 1 calc R U . . .
C16 C 0.40199(17) 0.7961(8) -0.04847(18) 0.0438(13) Uani 1 1 d . . . . .
H16A H 0.4086 0.8926 -0.0334 0.066 Uiso 1 1 calc R U . . .
H16B H 0.4153 0.7990 -0.0720 0.066 Uiso 1 1 calc R U . . .
H16C H 0.4142 0.7088 -0.0314 0.066 Uiso 1 1 calc R U . . .
C17 C 0.34309(19) 0.6329(6) -0.08669(15) 0.0375(11) Uani 1 1 d . . . . .
H17A H 0.3553 0.5433 -0.0706 0.056 Uiso 1 1 calc R U . . .
H17B H 0.3568 0.6418 -0.1099 0.056 Uiso 1 1 calc R U . . .
H17C H 0.3111 0.6199 -0.0958 0.056 Uiso 1 1 calc R U . . .
C18 C 0.33362(18) 0.9115(6) -0.08800(14) 0.0365(11) Uani 1 1 d . . . . .
H18A H 0.3013 0.9040 -0.0948 0.055 Uiso 1 1 calc R U . . .
H18B H 0.3451 0.9092 -0.1126 0.055 Uiso 1 1 calc R U . . .
H18C H 0.3423 1.0086 -0.0738 0.055 Uiso 1 1 calc R U . . .
C24 C 0.38494(14) 0.7997(6) 0.11244(13) 0.0277(9) Uani 1 1 d D . . . .
C25 C 0.42709(18) 0.7082(7) 0.07136(16) 0.0404(12) Uani 1 1 d D . . . .
H25 H 0.4402 0.6386 0.0558 0.049 Uiso 1 1 calc R U . . .
C26 C 0.43396(17) 0.8616(7) 0.07501(16) 0.0414(13) Uani 1 1 d D . . . .
H26 H 0.4531 0.9208 0.0625 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3799(2) 0.5147(7) 0.09879(18) 0.0436(13) Uani 1 1 d D . . . .
H27A H 0.4004 0.4589 0.1198 0.065 Uiso 1 1 calc R U . . .
H27B H 0.3774 0.4598 0.0734 0.065 Uiso 1 1 calc R U . . .
H27C H 0.3508 0.5206 0.1057 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4054(2) 1.0813(7) 0.11145(19) 0.0510(16) Uani 1 1 d D . . . .
H28A H 0.3750 1.1067 0.1130 0.076 Uiso 1 1 calc R U . . .
H28B H 0.4146 1.1464 0.0912 0.076 Uiso 1 1 calc R U . . .
H28C H 0.4250 1.0999 0.1375 0.076 Uiso 1 1 calc R U . . .
N5 N 0.39673(13) 0.6714(5) 0.09502(12) 0.0331(9) Uani 1 1 d D . . . .
N6 N 0.40796(14) 0.9176(5) 0.10046(12) 0.0352(9) Uani 1 1 d D . . . .
O1 O 0.4128(4) 0.1791(11) 0.0193(2) 0.173(5) Uani 1 1 d . . . . .
O2 O 0.41219(18) 0.4490(6) 0.0015(2) 0.0806(17) Uani 1 1 d . . . . .
O3 O 0.3778(3) 0.2534(7) -0.04478(17) 0.098(2) Uani 1 1 d . . . . .
S3 S 0.41054(4) 0.29041(15) -0.01067(4) 0.0363(3) Uani 1 1 d . . . . .
C29 C 0.4570(5) 0.2827(15) -0.0371(5) 0.065(3) Uani 0.619(9) 1 d . U P A 1
F1 F 0.4525(4) 0.3943(12) -0.0642(3) 0.111(4) Uani 0.619(9) 1 d . U P A 1
F2 F 0.4965(7) 0.304(3) -0.0133(7) 0.117(6) Uani 0.619(9) 1 d . U P A 1
F3 F 0.4566(4) 0.1485(12) -0.0570(4) 0.124(4) Uani 0.619(9) 1 d . U P A 1
C29A C 0.4698(8) 0.244(3) -0.0021(10) 0.077(5) Uani 0.381(9) 1 d . U P A 2
F1A F 0.4872(11) 0.307(5) -0.0253(11) 0.127(9) Uani 0.381(9) 1 d . U P A 2
F2A F 0.4911(5) 0.291(2) 0.0341(7) 0.127(7) Uani 0.381(9) 1 d . U P A 2
F3A F 0.4748(6) 0.0930(19) -0.0030(8) 0.148(8) Uani 0.381(9) 1 d . U P A 2
Cl1 Cl 0.60687(10) 0.3645(3) 0.19417(10) 0.0687(11) Uani 0.680(6) 1 d . . P B 1
Cl1A Cl 0.5766(2) 0.3107(8) 0.17375(18) 0.074(2) Uani 0.320(6) 1 d . . P B 2
C19 C 0.3877(7) 0.847(2) 0.1962(7) 0.032(3) Uani 0.46(2) 1 d D U P C 1
C20 C 0.4427(5) 0.812(3) 0.2500(4) 0.060(4) Uani 0.46(2) 1 d D U P C 1
H20 H 0.4645 0.7633 0.2698 0.072 Uiso 0.46(2) 1 calc R U P C 1
C21 C 0.4315(7) 0.965(3) 0.2483(5) 0.060(5) Uani 0.46(2) 1 d D U P C 1
H21 H 0.4444 1.0431 0.2667 0.072 Uiso 0.46(2) 1 calc R U P C 1
C22 C 0.4148(6) 0.574(2) 0.2079(6) 0.059(4) Uani 0.46(2) 1 d D U P C 1
H22A H 0.4385 0.5225 0.2267 0.088 Uiso 0.46(2) 1 calc R U P C 1
H22B H 0.4189 0.5584 0.1805 0.088 Uiso 0.46(2) 1 calc R U P C 1
H22C H 0.3862 0.5315 0.2105 0.088 Uiso 0.46(2) 1 calc R U P C 1
C23 C 0.3748(8) 1.130(2) 0.2046(6) 0.056(5) Uani 0.46(2) 1 d D U P C 1
H23A H 0.3894 1.2114 0.2227 0.084 Uiso 0.46(2) 1 calc R U P C 1
H23B H 0.3441 1.1200 0.2074 0.084 Uiso 0.46(2) 1 calc R U P C 1
H23C H 0.3754 1.1582 0.1770 0.084 Uiso 0.46(2) 1 calc R U P C 1
N3 N 0.4158(5) 0.741(2) 0.2167(4) 0.041(3) Uani 0.46(2) 1 d D U P C 1
N4 N 0.3976(6) 0.986(2) 0.2146(5) 0.046(3) Uani 0.46(2) 1 d D U P C 1
C19A C 0.3833(7) 0.899(2) 0.1952(6) 0.036(3) Uani 0.54(2) 1 d D U P C 2
C20A C 0.4420(5) 0.908(3) 0.2473(5) 0.053(4) Uani 0.54(2) 1 d D U P C 2
H20A H 0.4677 0.8772 0.2662 0.064 Uiso 0.54(2) 1 calc R U P C 2
C21A C 0.4218(5) 1.048(2) 0.2446(4) 0.054(4) Uani 0.54(2) 1 d D U P C 2
H21A H 0.4307 1.1345 0.2615 0.064 Uiso 0.54(2) 1 calc R U P C 2
C22A C 0.4273(6) 0.656(3) 0.2093(5) 0.071(6) Uani 0.54(2) 1 d D U P C 2
H22D H 0.4535 0.6231 0.2290 0.106 Uiso 0.54(2) 1 calc R U P C 2
H22E H 0.4331 0.6458 0.1824 0.106 Uiso 0.54(2) 1 calc R U P C 2
H22F H 0.4021 0.5906 0.2117 0.106 Uiso 0.54(2) 1 calc R U P C 2
C23A C 0.3553(6) 1.1673(17) 0.1990(6) 0.053(4) Uani 0.54(2) 1 d D U P C 2
H23D H 0.3638 1.2570 0.2164 0.079 Uiso 0.54(2) 1 calc R U P C 2
H23E H 0.3252 1.1357 0.2001 0.079 Uiso 0.54(2) 1 calc R U P C 2
H23F H 0.3565 1.1946 0.1715 0.079 Uiso 0.54(2) 1 calc R U P C 2
N3A N 0.4173(4) 0.817(2) 0.2166(4) 0.050(3) Uani 0.54(2) 1 d D U P C 2
N4A N 0.3855(5) 1.0411(18) 0.2124(4) 0.041(3) Uani 0.54(2) 1 d D U P C 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 C24 2.026(4) . ?
Pd1 C19 2.023(14) . ?
Pd1 C19A 2.031(12) . ?
Pd1 S2 2.3379(12) . ?
Pd1 S1 2.3587(12) . ?
S1 C1 1.753(5) . ?
S2 C10 1.775(5) . ?
N1 C9 1.493(8) . ?
N1 C7 1.492(7) . ?
N1 C4 1.492(6) . ?
N1 C8 1.511(7) . ?
N2 C17 1.491(6) . ?
N2 C18 1.494(7) . ?
N2 C16 1.505(6) . ?
N2 C13 1.505(5) . ?
C1 C2 1.388(7) . ?
C1 C6 1.394(7) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.373(7) . ?
C5 C6 1.376(7) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.378(7) . ?
C10 C15 1.388(7) . ?
C11 C12 1.396(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.375(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.374(7) . ?
C14 C15 1.390(6) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C24 N5 1.332(6) . ?
C24 N6 1.343(6) . ?
C25 C26 1.333(8) . ?
C25 N5 1.386(6) . ?
C25 H25 0.9400 . ?
C26 N6 1.377(6) . ?
C26 H26 0.9400 . ?
C27 N5 1.453(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 N6 1.458(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
O1 S3 1.383(6) . ?
O2 S3 1.418(5) . ?
O3 S3 1.399(5) . ?
S3 C29A 1.82(2) . ?
S3 C29 1.838(13) . ?
C29 F1 1.313(17) . ?
C29 F2 1.32(3) . ?
C29 F3 1.331(15) . ?
C29A F1A 1.17(5) . ?
C29A F3A 1.31(3) . ?
C29A F2A 1.32(3) . ?
C19 N4 1.343(13) . ?
C19 N3 1.341(13) . ?
C20 C21 1.354(17) . ?
C20 N3 1.388(13) . ?
C20 H20 0.9400 . ?
C21 N4 1.385(14) . ?
C21 H21 0.9400 . ?
C22 N3 1.460(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 N4 1.430(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C19A N3A 1.336(13) . ?
C19A N4A 1.348(12) . ?
C20A C21A 1.347(15) . ?
C20A N3A 1.390(13) . ?
C20A H20A 0.9400 . ?
C21A N4A 1.388(12) . ?
C21A H21A 0.9400 . ?
C22A N3A 1.446(14) . ?
C22A H22D 0.9700 . ?
C22A H22E 0.9700 . ?
C22A H22F 0.9700 . ?
C23A N4A 1.432(13) . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?

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
C24 Pd1 C19 89.4(9) . . ?
C24 Pd1 C19A 92.8(8) . . ?
C24 Pd1 S2 92.49(12) . . ?
C19 Pd1 S2 176.3(7) . . ?
C19A Pd1 S2 169.2(5) . . ?
C24 Pd1 S1 178.49(13) . . ?
C19 Pd1 S1 89.3(8) . . ?
C19A Pd1 S1 85.8(8) . . ?
S2 Pd1 S1 88.90(4) . . ?
C1 S1 Pd1 109.40(16) . . ?
C10 S2 Pd1 109.94(15) . . ?
C9 N1 C7 109.4(6) . . ?
C9 N1 C4 111.1(5) . . ?
C7 N1 C4 109.6(4) . . ?
C9 N1 C8 107.4(5) . . ?
C7 N1 C8 107.1(5) . . ?
C4 N1 C8 112.1(4) . . ?
C17 N2 C18 107.2(4) . . ?
C17 N2 C16 108.5(4) . . ?
C18 N2 C16 109.4(4) . . ?
C17 N2 C13 113.1(4) . . ?
C18 N2 C13 109.9(4) . . ?
C16 N2 C13 108.8(4) . . ?
C2 C1 C6 116.6(5) . . ?
C2 C1 S1 124.6(4) . . ?
C6 C1 S1 118.7(4) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 N1 121.3(4) . . ?
C3 C4 N1 118.4(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 122.2(5) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.2(4) . . ?
C11 C10 S2 121.0(4) . . ?
C15 C10 S2 120.7(4) . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 N2 121.2(4) . . ?
C12 C13 N2 117.7(4) . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 121.4(4) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C24 N6 106.1(4) . . ?
N5 C24 Pd1 127.3(3) . . ?
N6 C24 Pd1 126.4(4) . . ?
C26 C25 N5 106.4(5) . . ?
C26 C25 H25 126.8 . . ?
N5 C25 H25 126.8 . . ?
C25 C26 N6 107.5(4) . . ?
C25 C26 H26 126.3 . . ?
N6 C26 H26 126.3 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 N5 C25 110.2(4) . . ?
C24 N5 C27 126.1(4) . . ?
C25 N5 C27 123.6(4) . . ?
C24 N6 C26 109.7(4) . . ?
C24 N6 C28 126.0(4) . . ?
C26 N6 C28 124.3(4) . . ?
O1 S3 O3 111.5(4) . . ?
O1 S3 O2 117.1(5) . . ?
O3 S3 O2 115.7(4) . . ?
O1 S3 C29A 80.7(11) . . ?
O3 S3 C29A 127.0(10) . . ?
O2 S3 C29A 100.8(8) . . ?
O1 S3 C29 114.1(8) . . ?
O3 S3 C29 94.9(6) . . ?
O2 S3 C29 101.1(5) . . ?
F1 C29 F2 105.9(16) . . ?
F1 C29 F3 106.7(13) . . ?
F2 C29 F3 110.0(17) . . ?
F1 C29 S3 109.6(10) . . ?
F2 C29 S3 113.6(15) . . ?
F3 C29 S3 110.6(9) . . ?
F1A C29A F3A 112(3) . . ?
F1A C29A F2A 106(3) . . ?
F3A C29A F2A 106(2) . . ?
F1A C29A S3 112(3) . . ?
F3A C29A S3 109.2(18) . . ?
F2A C29A S3 111.4(18) . . ?
N4 C19 N3 107.4(11) . . ?
N4 C19 Pd1 123.5(9) . . ?
N3 C19 Pd1 129.2(10) . . ?
C21 C20 N3 106.6(12) . . ?
C21 C20 H20 126.7 . . ?
N3 C20 H20 126.7 . . ?
C20 C21 N4 107.3(13) . . ?
C20 C21 H21 126.4 . . ?
N4 C21 H21 126.4 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 N3 C20 109.5(12) . . ?
C19 N3 C22 124.9(11) . . ?
C20 N3 C22 125.3(12) . . ?
C19 N4 C21 109.2(12) . . ?
C19 N4 C23 127.2(12) . . ?
C21 N4 C23 123.4(14) . . ?
N3A C19A N4A 106.2(9) . . ?
N3A C19A Pd1 125.4(9) . . ?
N4A C19A Pd1 128.4(9) . . ?
C21A C20A N3A 106.1(11) . . ?
C21A C20A H20A 127.0 . . ?
N3A C20A H20A 127.0 . . ?
C20A C21A N4A 107.3(10) . . ?
C20A C21A H21A 126.3 . . ?
N4A C21A H21A 126.3 . . ?
N3A C22A H22D 109.5 . . ?
N3A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N3A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N4A C23A H23D 109.5 . . ?
N4A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
N4A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C19A N3A C20A 110.7(11) . . ?
C19A N3A C22A 125.3(10) . . ?
C20A N3A C22A 124.0(12) . . ?
C19A N4A C21A 109.6(10) . . ?
C19A N4A C23A 125.3(10) . . ?
C21A N4A C23A 125.1(11) . . ?

_refine_diff_density_max         1.748
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-2


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1505258'

_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_publcif_datablock.id            {64cfef57-9865-471c-9db1-ac256e23df41}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H58 N10 Pd2 S2, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C42 H64 F24 N12 P4 Pd2 S2'
_chemical_formula_weight         1593.85

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'
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'
Pd Pd -0.9988 1.0072 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.4595(7)
_cell_length_b                   12.4551(7)
_cell_length_c                   25.8400(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.347(3)
_cell_angle_gamma                90
_cell_volume                     3113.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9633
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            75783
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7129
_reflns_number_gt                6624
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0178P)²+8.0266P]
 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         7129
_refine_ls_number_parameters     396
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.088
_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_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 0.16277(2) 0.48004(2) 0.05143(2) 0.01846(6) Uani 1 1 d . . . . .
S1 S -0.06500(6) 0.51008(5) 0.04786(3) 0.02002(12) Uani 1 1 d . . . . .
P1 P 0.34106(9) 0.95677(7) 0.10314(4) 0.03678(19) Uani 1 1 d . . . . .
P2 P 0.87430(9) 0.70611(7) 0.18856(4) 0.03549(18) Uani 1 1 d . . . . .
F1 F 0.4497(3) 1.0509(3) 0.11742(15) 0.0951(11) Uani 1 1 d . . . . .
F2 F 0.2775(3) 1.0106(3) 0.14315(12) 0.0823(9) Uani 1 1 d . . . . .
F3 F 0.2273(3) 0.86526(19) 0.08704(10) 0.0622(6) Uani 1 1 d . . . . .
F4 F 0.4036(3) 0.9052(3) 0.06158(11) 0.0812(9) Uani 1 1 d . . . . .
F5 F 0.4412(3) 0.8883(3) 0.15252(12) 0.1039(12) Uani 1 1 d . . . . .
F6 F 0.2363(3) 1.0242(2) 0.05201(12) 0.0766(8) Uani 1 1 d . . . . .
F7 F 0.9702(3) 0.7997(2) 0.22380(11) 0.0852(10) Uani 1 1 d . . . . .
F8 F 0.8378(3) 0.6742(2) 0.24103(11) 0.0641(7) Uani 1 1 d . . . . .
F9 F 0.7828(3) 0.61111(19) 0.15319(11) 0.0689(7) Uani 1 1 d . . . . .
F10 F 0.9137(3) 0.7386(2) 0.13645(10) 0.0682(7) Uani 1 1 d . . . . .
F11 F 1.0013(2) 0.6250(2) 0.20936(11) 0.0691(8) Uani 1 1 d . . . . .
F12 F 0.7471(3) 0.78632(19) 0.16629(12) 0.0684(7) Uani 1 1 d . . . . .
N1 N -0.1539(3) 0.0583(2) 0.11353(11) 0.0315(5) Uani 1 1 d . . . . .
N2 N 0.4648(2) 0.5135(2) 0.07170(9) 0.0254(5) Uani 1 1 d . . . . .
N3 N 0.3955(3) 0.35803(19) 0.03679(10) 0.0287(5) Uani 1 1 d . . . . .
N4 N 0.2653(3) 0.54853(19) 0.17271(9) 0.0272(5) Uani 1 1 d . . . . .
N5 N 0.2735(2) 0.37722(19) 0.16671(9) 0.0256(5) Uani 1 1 d . . . . .
N6 N 0.6308(5) 0.2466(3) 0.1894(2) 0.0818(13) Uani 1 1 d D . . . .
C1 C -0.0944(2) 0.3776(2) 0.06593(10) 0.0196(5) Uani 1 1 d . . . . .
C2 C -0.0839(3) 0.3570(2) 0.12038(11) 0.0239(5) Uani 1 1 d . . . . .
H2 H -0.0635 0.4139 0.1468 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1033(3) 0.2531(2) 0.13642(11) 0.0273(6) Uani 1 1 d . . . . .
H3 H -0.0961 0.2393 0.1736 0.033 Uiso 1 1 calc R U . . .
C4 C -0.1328(3) 0.1710(2) 0.09794(11) 0.0255(5) Uani 1 1 d . . . . .
C5 C -0.1425(3) 0.1900(2) 0.04382(12) 0.0286(6) Uani 1 1 d . . . . .
H5 H -0.1622 0.1327 0.0176 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1232(3) 0.2930(2) 0.02809(11) 0.0259(5) Uani 1 1 d . . . . .
H6 H -0.1297 0.3061 -0.0090 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0581(7) -0.0142(4) 0.1015(4) 0.109(3) Uani 1 1 d . . . . .
H7A H 0.0372 0.0070 0.1239 0.164 Uiso 1 1 calc R U . . .
H7B H -0.0741 -0.0101 0.0617 0.164 Uiso 1 1 calc R U . . .
H7C H -0.0736 -0.0879 0.1110 0.164 Uiso 1 1 calc R U . . .
C8 C -0.1398(9) 0.0492(4) 0.17228(19) 0.110(3) Uani 1 1 d . . . . .
H8A H -0.1616 -0.0244 0.1796 0.164 Uiso 1 1 calc R U . . .
H8B H -0.2038 0.0992 0.1793 0.164 Uiso 1 1 calc R U . . .
H8C H -0.0448 0.0666 0.1970 0.164 Uiso 1 1 calc R U . . .
C9 C -0.2974(5) 0.0237(4) 0.0796(2) 0.0865(19) Uani 1 1 d . . . . .
H9A H -0.3108 -0.0503 0.0894 0.130 Uiso 1 1 calc R U . . .
H9B H -0.3131 0.0276 0.0398 0.130 Uiso 1 1 calc R U . . .
H9C H -0.3629 0.0710 0.0874 0.130 Uiso 1 1 calc R U . . .
C10 C 0.3537(3) 0.4493(2) 0.05295(10) 0.0222(5) Uani 1 1 d . . . . .
C11 C 0.4668(3) 0.6228(3) 0.09197(14) 0.0345(7) Uani 1 1 d . . . . .
H11A H 0.3734 0.6532 0.0760 0.052 Uiso 1 1 calc R U . . .
H11B H 0.5296 0.6666 0.0807 0.052 Uiso 1 1 calc R U . . .
H11C H 0.4986 0.6222 0.1329 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5784(3) 0.4622(3) 0.06756(13) 0.0329(6) Uani 1 1 d . . . . .
H12 H 0.6691 0.4905 0.0780 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5349(3) 0.3651(3) 0.04604(13) 0.0341(7) Uani 1 1 d . . . . .
H13 H 0.5894 0.3109 0.0385 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3086(4) 0.2658(3) 0.01102(15) 0.0411(8) Uani 1 1 d . . . . .
H14A H 0.2161 0.2767 0.0113 0.062 Uiso 1 1 calc R U . . .
H14B H 0.3495 0.2007 0.0321 0.062 Uiso 1 1 calc R U . . .
H14C H 0.3017 0.2582 -0.0277 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2387(3) 0.4667(2) 0.13590(11) 0.0212(5) Uani 1 1 d . . . . .
C16 C 0.2373(4) 0.6622(2) 0.15879(13) 0.0359(7) Uani 1 1 d . . . . .
H16A H 0.3248 0.7013 0.1693 0.054 Uiso 1 1 calc R U . . .
H16B H 0.1833 0.6918 0.1793 0.054 Uiso 1 1 calc R U . . .
H16C H 0.1848 0.6698 0.1185 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3182(4) 0.5090(3) 0.22690(12) 0.0382(7) Uani 1 1 d . . . . .
H17 H 0.3460 0.5500 0.2604 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3225(3) 0.4020(3) 0.22303(12) 0.0364(7) Uani 1 1 d . . . . .
H18 H 0.3535 0.3526 0.2533 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2621(3) 0.2678(2) 0.14530(13) 0.0325(6) Uani 1 1 d . . . . .
H19A H 0.1871 0.2641 0.1083 0.049 Uiso 1 1 calc R U . . .
H19B H 0.2422 0.2188 0.1710 0.049 Uiso 1 1 calc R U . . .
H19C H 0.3493 0.2470 0.1423 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6994(7) 0.4309(4) 0.2327(3) 0.0935(19) Uani 1 1 d . . . . .
H20A H 0.7346 0.4245 0.2735 0.140 Uiso 1 1 calc R U . . .
H20B H 0.6191 0.4788 0.2200 0.140 Uiso 1 1 calc R U . . .
H20C H 0.7719 0.4603 0.2215 0.140 Uiso 1 1 calc R U . . .
C21 C 0.6601(4) 0.3285(3) 0.20837(17) 0.0515(9) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C10 2.020(3) . ?
Pd1 C15 2.026(3) . ?
Pd1 S1 2.3768(6) 3_565 ?
Pd1 S1 2.3784(7) . ?
S1 C1 1.773(3) . ?
S1 Pd1 2.3767(6) 3_565 ?
P1 F5 1.561(3) . ?
P1 F2 1.576(3) . ?
P1 F1 1.576(3) . ?
P1 F3 1.585(2) . ?
P1 F4 1.590(3) . ?
P1 F6 1.597(3) . ?
P2 F9 1.577(2) . ?
P2 F7 1.581(2) . ?
P2 F12 1.586(2) . ?
P2 F11 1.591(2) . ?
P2 F8 1.592(2) . ?
P2 F10 1.603(2) . ?
N1 C7 1.467(5) . ?
N1 C8 1.473(5) . ?
N1 C9 1.485(5) . ?
N1 C4 1.499(3) . ?
N2 C10 1.340(3) . ?
N2 C12 1.389(4) . ?
N2 C11 1.456(4) . ?
N3 C10 1.340(4) . ?
N3 C13 1.388(4) . ?
N3 C14 1.459(4) . ?
N4 C15 1.350(3) . ?
N4 C17 1.386(4) . ?
N4 C16 1.463(4) . ?
N5 C15 1.337(3) . ?
N5 C18 1.382(4) . ?
N5 C19 1.458(4) . ?
N6 C21 1.123(5) . ?
C1 C6 1.390(4) . ?
C1 C2 1.393(3) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.337(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.338(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.412(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C10 Pd1 C15 89.07(10) . . ?
C10 Pd1 S1 92.70(7) . 3_565 ?
C15 Pd1 S1 177.23(7) . 3_565 ?
C10 Pd1 S1 177.86(8) . . ?
C15 Pd1 S1 91.80(7) . . ?
S1 Pd1 S1 86.36(2) 3_565 . ?
C1 S1 Pd1 106.61(8) . 3_565 ?
C1 S1 Pd1 96.60(8) . . ?
Pd1 S1 Pd1 93.64(2) 3_565 . ?
F5 P1 F2 90.88(19) . . ?
F5 P1 F1 90.9(2) . . ?
F2 P1 F1 88.64(17) . . ?
F5 P1 F3 91.44(18) . . ?
F2 P1 F3 90.92(16) . . ?
F1 P1 F3 177.65(19) . . ?
F5 P1 F4 90.63(19) . . ?
F2 P1 F4 178.4(2) . . ?
F1 P1 F4 90.79(17) . . ?
F3 P1 F4 89.59(15) . . ?
F5 P1 F6 178.57(18) . . ?
F2 P1 F6 89.49(18) . . ?
F1 P1 F6 90.52(18) . . ?
F3 P1 F6 87.17(14) . . ?
F4 P1 F6 89.01(17) . . ?
F9 P2 F7 178.17(18) . . ?
F9 P2 F12 91.25(14) . . ?
F7 P2 F12 90.32(16) . . ?
F9 P2 F11 87.96(15) . . ?
F7 P2 F11 90.45(17) . . ?
F12 P2 F11 178.60(16) . . ?
F9 P2 F8 90.99(15) . . ?
F7 P2 F8 89.91(15) . . ?
F12 P2 F8 91.52(15) . . ?
F11 P2 F8 89.65(14) . . ?
F9 P2 F10 89.75(16) . . ?
F7 P2 F10 89.34(16) . . ?
F12 P2 F10 89.11(15) . . ?
F11 P2 F10 89.74(13) . . ?
F8 P2 F10 179.02(16) . . ?
C7 N1 C8 111.2(4) . . ?
C7 N1 C9 108.3(5) . . ?
C8 N1 C9 105.5(4) . . ?
C7 N1 C4 109.7(3) . . ?
C8 N1 C4 112.5(3) . . ?
C9 N1 C4 109.4(3) . . ?
C10 N2 C12 110.3(2) . . ?
C10 N2 C11 125.5(2) . . ?
C12 N2 C11 124.2(2) . . ?
C10 N3 C13 109.8(2) . . ?
C10 N3 C14 126.1(3) . . ?
C13 N3 C14 124.0(3) . . ?
C15 N4 C17 109.9(2) . . ?
C15 N4 C16 126.1(2) . . ?
C17 N4 C16 123.9(3) . . ?
C15 N5 C18 110.4(2) . . ?
C15 N5 C19 126.0(2) . . ?
C18 N5 C19 123.5(2) . . ?
C6 C1 C2 118.9(2) . . ?
C6 C1 S1 122.19(19) . . ?
C2 C1 S1 118.9(2) . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 N1 121.1(2) . . ?
C5 C4 N1 118.0(2) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N2 106.2(2) . . ?
N3 C10 Pd1 126.3(2) . . ?
N2 C10 Pd1 127.5(2) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 106.4(3) . . ?
C13 C12 H12 126.8 . . ?
N2 C12 H12 126.8 . . ?
C12 C13 N3 107.3(3) . . ?
C12 C13 H13 126.3 . . ?
N3 C13 H13 126.3 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 N4 105.9(2) . . ?
N5 C15 Pd1 128.1(2) . . ?
N4 C15 Pd1 126.06(19) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N4 106.9(3) . . ?
C18 C17 H17 126.6 . . ?
N4 C17 H17 126.6 . . ?
C17 C18 N5 107.0(3) . . ?
C17 C18 H18 126.5 . . ?
N5 C18 H18 126.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C20 179.0(6) . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1505257'

_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_publcif_datablock.id            {38ddd0ac-ebaa-4eb9-b741-cdc761f442f2}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42 N6 Pd S2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C30 H45 F12 N7 P2 Pd S2'
_chemical_formula_weight         964.19

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'
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'

_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                   15.2582(12)
_cell_length_b                   8.1923(6)
_cell_length_c                   32.518(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.608(2)
_cell_angle_gamma                90
_cell_volume                     4060.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9703
_cell_measurement_theta_min      2.257
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            78699
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9329
_reflns_number_gt                7571
_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 D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0350P)²+12.0601P]
 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         9329
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_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 0.44739(2) 0.49048(3) 0.72205(2) 0.01471(7) Uani 1 1 d . . . . .
S1 S 0.43950(5) 0.25106(10) 0.68286(3) 0.02238(18) Uani 1 1 d . . . . .
S2 S 0.57302(5) 0.36231(10) 0.75280(3) 0.02117(17) Uani 1 1 d . . . . .
P1 P 0.51099(6) 0.78935(12) 0.08519(3) 0.0271(2) Uani 1 1 d . . . . .
P2 P 0.88093(6) 0.34569(11) 0.92569(3) 0.0252(2) Uani 1 1 d . . . . .
F1 F 0.5314(2) 0.7677(5) 0.03887(8) 0.0757(10) Uani 1 1 d . . . . .
F2 F 0.4413(2) 0.9252(4) 0.07367(11) 0.0781(10) Uani 1 1 d . . . . .
F3 F 0.4375(2) 0.6528(4) 0.08047(10) 0.0747(9) Uani 1 1 d . . . . .
F4 F 0.49202(19) 0.8053(4) 0.13319(8) 0.0588(7) Uani 1 1 d . . . . .
F5 F 0.58136(18) 0.6516(3) 0.09804(8) 0.0509(7) Uani 1 1 d . . . . .
F6 F 0.58494(19) 0.9235(3) 0.09144(9) 0.0648(9) Uani 1 1 d . . . . .
F7 F 0.77784(16) 0.3285(4) 0.92126(8) 0.0623(8) Uani 1 1 d . . . . .
F8 F 0.8752(3) 0.5298(3) 0.91020(11) 0.0838(11) Uani 1 1 d . . . . .
F9 F 0.88630(18) 0.2881(4) 0.87936(7) 0.0576(8) Uani 1 1 d . . . . .
F10 F 0.98406(15) 0.3656(4) 0.93073(8) 0.0531(7) Uani 1 1 d . . . . .
F11 F 0.8878(2) 0.1632(3) 0.94060(10) 0.0705(9) Uani 1 1 d . . . . .
F12 F 0.87560(16) 0.4031(4) 0.97224(7) 0.0554(7) Uani 1 1 d . . . . .
N1 N 0.3313(2) 0.6615(4) 0.65751(10) 0.0323(7) Uani 1 1 d . . . . .
N2 N 0.26075(18) 0.6147(4) 0.71179(9) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.49550(18) 0.8364(3) 0.74495(9) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.45137(17) 0.7081(3) 0.79742(8) 0.0202(6) Uani 1 1 d . . . . .
N5 N 0.17724(19) 0.1923(3) 0.53750(8) 0.0226(6) Uani 1 1 d . . . . .
N6 N 0.75500(18) 0.8721(4) 0.86144(9) 0.0236(6) Uani 1 1 d . . . . .
N7 N 0.3209(3) 0.6862(6) 0.51442(16) 0.0703(13) Uani 1 1 d . . . . .
C1 C 0.3401(2) 0.5960(4) 0.69542(10) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.2468(3) 0.7184(5) 0.65037(15) 0.0465(12) Uani 1 1 d . . . . .
H2 H 0.2243 0.7696 0.6259 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2027(3) 0.6886(5) 0.68384(15) 0.0392(10) Uani 1 1 d . . . . .
H3 H 0.1428 0.7133 0.6878 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3978(3) 0.6582(6) 0.62662(13) 0.0474(12) Uani 1 1 d . . . . .
H4A H 0.4484 0.5945 0.6370 0.071 Uiso 1 1 calc R U . . .
H4B H 0.4164 0.7700 0.6208 0.071 Uiso 1 1 calc R U . . .
H4C H 0.3731 0.6080 0.6013 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2364(2) 0.5523(5) 0.75136(13) 0.0380(9) Uani 1 1 d . . . . .
H5A H 0.2882 0.5062 0.7660 0.057 Uiso 1 1 calc R U . . .
H5B H 0.1917 0.4672 0.7472 0.057 Uiso 1 1 calc R U . . .
H5C H 0.2127 0.6413 0.7677 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4660(2) 0.6901(4) 0.75718(10) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.5006(2) 0.9449(4) 0.77768(12) 0.0289(8) Uani 1 1 d . . . . .
H7 H 0.5202 1.0548 0.7770 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4726(2) 0.8653(4) 0.81028(11) 0.0258(7) Uani 1 1 d . . . . .
H8 H 0.4681 0.9080 0.8373 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5264(3) 0.8686(5) 0.70378(12) 0.0360(9) Uani 1 1 d . . . . .
H9A H 0.5437 0.7656 0.6911 0.054 Uiso 1 1 calc R U . . .
H9B H 0.5770 0.9423 0.7059 0.054 Uiso 1 1 calc R U . . .
H9C H 0.4792 0.9194 0.6868 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4261(2) 0.5769(4) 0.82487(11) 0.0275(8) Uani 1 1 d . . . . .
H10A H 0.4386 0.4712 0.8123 0.041 Uiso 1 1 calc R U . . .
H10B H 0.3633 0.5847 0.8295 0.041 Uiso 1 1 calc R U . . .
H10C H 0.4595 0.5866 0.8512 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3586(2) 0.2355(4) 0.64257(9) 0.0182(6) Uani 1 1 d . . . . .
C12 C 0.3804(2) 0.1500(5) 0.60713(11) 0.0281(8) Uani 1 1 d . . . . .
H12 H 0.4374 0.1040 0.6059 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3216(2) 0.1305(5) 0.57386(11) 0.0314(8) Uani 1 1 d . . . . .
H13 H 0.3380 0.0709 0.5504 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2388(2) 0.1982(4) 0.57505(9) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.2148(2) 0.2800(4) 0.60982(10) 0.0218(7) Uani 1 1 d . . . . .
H15 H 0.1577 0.3258 0.6108 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2736(2) 0.2959(4) 0.64347(10) 0.0230(7) Uani 1 1 d . . . . .
H16 H 0.2553 0.3491 0.6676 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1861(2) 0.0347(5) 0.51424(11) 0.0312(8) Uani 1 1 d . . . . .
H17A H 0.1433 0.0327 0.4908 0.047 Uiso 1 1 calc R U . . .
H17B H 0.1751 -0.0574 0.5325 0.047 Uiso 1 1 calc R U . . .
H17C H 0.2455 0.0262 0.5042 0.047 Uiso 1 1 calc R U . . .
C18 C 0.0827(2) 0.2073(5) 0.54813(11) 0.0307(8) Uani 1 1 d . . . . .
H18A H 0.0731 0.3138 0.5609 0.046 Uiso 1 1 calc R U . . .
H18B H 0.0683 0.1204 0.5674 0.046 Uiso 1 1 calc R U . . .
H18C H 0.0451 0.1974 0.5230 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2003(3) 0.3330(5) 0.50997(12) 0.0404(10) Uani 1 1 d . . . . .
H19A H 0.2618 0.3238 0.5028 0.061 Uiso 1 1 calc R U . . .
H19B H 0.1915 0.4362 0.5244 0.061 Uiso 1 1 calc R U . . .
H19C H 0.1625 0.3302 0.4848 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6314(2) 0.5045(4) 0.78460(10) 0.0200(6) Uani 1 1 d . . . . .
C21 C 0.6724(2) 0.6398(4) 0.76810(10) 0.0216(7) Uani 1 1 d . . . . .
H21 H 0.6720 0.6522 0.7390 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7136(2) 0.7564(4) 0.79289(10) 0.0233(7) Uani 1 1 d . . . . .
H22 H 0.7414 0.8475 0.7810 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7139(2) 0.7392(4) 0.83525(10) 0.0194(7) Uani 1 1 d . . . . .
C24 C 0.6784(2) 0.6013(4) 0.85242(10) 0.0255(7) Uani 1 1 d . . . . .
H24 H 0.6818 0.5863 0.8814 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6375(2) 0.4841(4) 0.82691(10) 0.0244(7) Uani 1 1 d . . . . .
H25 H 0.6136 0.3889 0.8388 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7394(3) 0.8526(5) 0.90645(11) 0.0350(9) Uani 1 1 d . . . . .
H26A H 0.7653 0.7496 0.9164 0.053 Uiso 1 1 calc R U . . .
H26B H 0.6762 0.8517 0.9105 0.053 Uiso 1 1 calc R U . . .
H26C H 0.7666 0.9437 0.9218 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8527(2) 0.8738(5) 0.85623(12) 0.0322(8) Uani 1 1 d . . . . .
H27A H 0.8644 0.8928 0.8272 0.048 Uiso 1 1 calc R U . . .
H27B H 0.8777 0.7685 0.8650 0.048 Uiso 1 1 calc R U . . .
H27C H 0.8795 0.9611 0.8731 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7167(3) 1.0361(4) 0.84846(13) 0.0349(9) Uani 1 1 d . . . . .
H28A H 0.7312 1.0593 0.8200 0.052 Uiso 1 1 calc R U . . .
H28B H 0.7412 1.1217 0.8666 0.052 Uiso 1 1 calc R U . . .
H28C H 0.6528 1.0333 0.8504 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4635(3) 0.7026(6) 0.47495(14) 0.0504(12) Uani 1 1 d . . . . .
H29A H 0.4567 0.6367 0.4499 0.076 Uiso 1 1 calc R U . . .
H29B H 0.5128 0.6607 0.4922 0.076 Uiso 1 1 calc R U . . .
H29C H 0.4748 0.8164 0.4676 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3842(4) 0.6937(6) 0.49733(15) 0.0491(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C6 2.007(3) . ?
Pd1 C1 2.012(3) . ?
Pd1 S1 2.3392(8) . ?
Pd1 S2 2.3668(8) . ?
S1 C11 1.763(3) . ?
S2 C20 1.771(3) . ?
P1 F1 1.562(3) . ?
P1 F2 1.572(3) . ?
P1 F6 1.582(3) . ?
P1 F3 1.586(3) . ?
P1 F5 1.600(3) . ?
P1 F4 1.606(3) . ?
P2 F11 1.574(3) . ?
P2 F7 1.579(3) . ?
P2 F10 1.583(3) . ?
P2 F9 1.584(2) . ?
P2 F12 1.591(2) . ?
P2 F8 1.591(3) . ?
N1 C1 1.346(4) . ?
N1 C2 1.380(5) . ?
N1 C4 1.460(5) . ?
N2 C1 1.354(4) . ?
N2 C3 1.380(5) . ?
N2 C5 1.448(5) . ?
N3 C6 1.347(4) . ?
N3 C7 1.386(4) . ?
N3 C9 1.463(5) . ?
N4 C6 1.346(4) . ?
N4 C8 1.388(4) . ?
N4 C10 1.460(4) . ?
N5 C18 1.504(4) . ?
N5 C17 1.505(4) . ?
N5 C14 1.507(4) . ?
N5 C19 1.511(4) . ?
N6 C26 1.502(5) . ?
N6 C23 1.502(4) . ?
N6 C27 1.508(4) . ?
N6 C28 1.517(5) . ?
N7 C30 1.138(7) . ?
C2 C3 1.328(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.331(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.390(5) . ?
C11 C12 1.402(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
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 C25 1.385(5) . ?
C20 C21 1.392(5) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C24 C25 1.398(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C30 1.441(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C6 Pd1 C1 89.22(13) . . ?
C6 Pd1 S1 174.53(9) . . ?
C1 Pd1 S1 96.03(9) . . ?
C6 Pd1 S2 91.71(9) . . ?
C1 Pd1 S2 179.06(10) . . ?
S1 Pd1 S2 83.04(3) . . ?
C11 S1 Pd1 118.85(11) . . ?
C20 S2 Pd1 109.32(11) . . ?
F1 P1 F2 90.73(19) . . ?
F1 P1 F6 91.75(19) . . ?
F2 P1 F6 90.54(18) . . ?
F1 P1 F3 89.86(19) . . ?
F2 P1 F3 90.49(19) . . ?
F6 P1 F3 178.07(17) . . ?
F1 P1 F5 90.64(16) . . ?
F2 P1 F5 178.63(18) . . ?
F6 P1 F5 89.45(15) . . ?
F3 P1 F5 89.48(17) . . ?
F1 P1 F4 177.82(18) . . ?
F2 P1 F4 91.39(18) . . ?
F6 P1 F4 88.72(16) . . ?
F3 P1 F4 89.62(17) . . ?
F5 P1 F4 87.24(15) . . ?
F11 P2 F7 89.72(19) . . ?
F11 P2 F10 90.83(17) . . ?
F7 P2 F10 178.93(17) . . ?
F11 P2 F9 90.26(17) . . ?
F7 P2 F9 88.91(15) . . ?
F10 P2 F9 92.00(14) . . ?
F11 P2 F12 89.61(17) . . ?
F7 P2 F12 91.11(14) . . ?
F10 P2 F12 87.97(14) . . ?
F9 P2 F12 179.9(2) . . ?
F11 P2 F8 179.2(2) . . ?
F7 P2 F8 90.9(2) . . ?
F10 P2 F8 88.57(19) . . ?
F9 P2 F8 89.17(18) . . ?
F12 P2 F8 90.95(18) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C4 125.4(3) . . ?
C2 N1 C4 124.3(3) . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C5 125.4(3) . . ?
C3 N2 C5 123.8(3) . . ?
C6 N3 C7 110.6(3) . . ?
C6 N3 C9 123.8(3) . . ?
C7 N3 C9 125.3(3) . . ?
C6 N4 C8 110.4(3) . . ?
C6 N4 C10 125.0(3) . . ?
C8 N4 C10 124.3(3) . . ?
C18 N5 C17 107.1(3) . . ?
C18 N5 C14 112.3(3) . . ?
C17 N5 C14 111.6(3) . . ?
C18 N5 C19 109.0(3) . . ?
C17 N5 C19 109.1(3) . . ?
C14 N5 C19 107.6(3) . . ?
C26 N6 C23 113.2(3) . . ?
C26 N6 C27 108.2(3) . . ?
C23 N6 C27 109.4(3) . . ?
C26 N6 C28 106.8(3) . . ?
C23 N6 C28 109.8(3) . . ?
C27 N6 C28 109.3(3) . . ?
N1 C1 N2 105.1(3) . . ?
N1 C1 Pd1 127.7(3) . . ?
N2 C1 Pd1 127.2(2) . . ?
C3 C2 N1 107.7(4) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 N3 105.2(3) . . ?
N4 C6 Pd1 128.1(2) . . ?
N3 C6 Pd1 126.7(2) . . ?
C8 C7 N3 106.8(3) . . ?
C8 C7 H7 126.6 . . ?
N3 C7 H7 126.6 . . ?
C7 C8 N4 107.1(3) . . ?
C7 C8 H8 126.5 . . ?
N4 C8 H8 126.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 116.9(3) . . ?
C16 C11 S1 125.5(2) . . ?
C12 C11 S1 117.6(2) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 N5 120.1(3) . . ?
C13 C14 N5 120.1(3) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.9(3) . . ?
C25 C20 S2 120.7(3) . . ?
C21 C20 S2 121.4(2) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 N6 121.7(3) . . ?
C22 C23 N6 118.2(3) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 121.0(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 C29 178.9(5) . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1505260'

_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_publcif_datablock.id            {b219c34e-1342-4631-8759-91c1b63c5c5b}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C130 H194 Ag4 N26 Pd4 S10, 12(F6 P)'
_chemical_formula_sum            'C130 H194 Ag4 F72 N26 P12 Pd4 S10'
_chemical_formula_weight         5038.42

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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   39.487(9)
_cell_length_b                   18.813(4)
_cell_length_c                   29.645(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.292(2)
_cell_angle_gamma                90
_cell_volume                     19911(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      22.26

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             10064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            233883
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_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             24655
_reflns_number_gt                14991
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 Some spatially delocalized electron density (117 e) in the lattice were found
 but acceptable refinement results could not be obtained for these electron
 densities. The solvent contributions were then modeled using SQUEEZE in the
 Platon program suite. As the NMR spectrum for this compound showed no
 obvious presence of solvents, these electron densities were therefore
 considered as water molecules. Thus the number of water molecules in this
 compound are 12,corresponding to 6·3H2O (Z = 4). 
;

_computing_data_collection       'Bruker D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0636P)²+150.0116P]
 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         24655
_refine_ls_number_parameters     1231
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.064
_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
Ag1 Ag 0.64749(2) 0.68930(3) 0.46144(2) 0.05034(13) Uani 1 1 d . . . . .
Ag2 Ag 0.74762(2) 0.68217(3) 0.52510(2) 0.04538(13) Uani 1 1 d . . . . .
Pd1 Pd 0.56244(2) 0.62848(2) 0.41811(2) 0.03785(11) Uani 1 1 d . . . . .
Pd2 Pd 0.79653(2) 0.77996(2) 0.62887(2) 0.03421(11) Uani 1 1 d . . . . .
S1 S 0.60392(5) 0.63210(8) 0.37971(6) 0.0466(4) Uani 1 1 d . . . . .
S2 S 0.58076(4) 0.74841(8) 0.44226(6) 0.0428(3) Uani 1 1 d . . . . .
S3 S 0.69403(4) 0.66606(8) 0.54702(6) 0.0430(3) Uani 1 1 d . . . . .
S4 S 0.81451(4) 0.71960(7) 0.57267(5) 0.0358(3) Uani 1 1 d . . . . .
S5 S 0.76942(4) 0.86378(8) 0.56332(6) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.5142(6) 0.6189(15) 0.4755(10) 0.076(3) Uani 0.46(2) 1 d D U P A 1
N2 N 0.4899(6) 0.6839(13) 0.4126(9) 0.076(3) Uani 0.46(2) 1 d D U P A 1
C1 C 0.5205(7) 0.643(2) 0.4371(12) 0.076(3) Uani 0.46(2) 1 d D U P A 1
C2 C 0.4835(7) 0.6406(16) 0.4788(10) 0.076(3) Uani 0.46(2) 1 d D U P A 1
H2 H 0.4751 0.6300 0.5037 0.091 Uiso 0.46(2) 1 calc R U P A 1
C3 C 0.4667(5) 0.6822(13) 0.4369(9) 0.076(3) Uani 0.46(2) 1 d D U P A 1
H3 H 0.4433 0.7057 0.4265 0.091 Uiso 0.46(2) 1 calc R U P A 1
C4 C 0.5416(7) 0.5739(16) 0.5143(11) 0.076(3) Uani 0.46(2) 1 d D U P A 1
H4A H 0.5363 0.5238 0.5047 0.114 Uiso 0.46(2) 1 calc R U P A 1
H4B H 0.5398 0.5819 0.5459 0.114 Uiso 0.46(2) 1 calc R U P A 1
H4C H 0.5669 0.5858 0.5184 0.114 Uiso 0.46(2) 1 calc R U P A 1
C5 C 0.4832(6) 0.7246(13) 0.3686(8) 0.076(3) Uani 0.46(2) 1 d D U P A 1
H5A H 0.4974 0.7041 0.3516 0.114 Uiso 0.46(2) 1 calc R U P A 1
H5B H 0.4912 0.7738 0.3780 0.114 Uiso 0.46(2) 1 calc R U P A 1
H5C H 0.4564 0.7236 0.3462 0.114 Uiso 0.46(2) 1 calc R U P A 1
N1A N 0.5252(5) 0.6037(10) 0.4890(6) 0.067(4) Uani 0.54(2) 1 d D U P A 2
N2A N 0.4894(4) 0.6620(11) 0.4252(7) 0.074(4) Uani 0.54(2) 1 d D U P A 2
C1A C 0.5236(5) 0.6310(12) 0.4461(7) 0.051(3) Uani 0.54(2) 1 d D U P A 2
C2A C 0.4956(6) 0.6165(13) 0.4977(9) 0.086(5) Uani 0.54(2) 1 d D U P A 2
H2A H 0.4914 0.6015 0.5255 0.103 Uiso 0.54(2) 1 calc R U P A 2
C3A C 0.4723(5) 0.6563(15) 0.4575(10) 0.093(6) Uani 0.54(2) 1 d D U P A 2
H3A H 0.4489 0.6761 0.4526 0.111 Uiso 0.54(2) 1 calc R U P A 2
C4A C 0.5587(8) 0.5662(12) 0.5249(8) 0.092(6) Uani 0.54(2) 1 d D U P A 2
H4A1 H 0.5631 0.5794 0.5589 0.138 Uiso 0.54(2) 1 calc R U P A 2
H4A2 H 0.5805 0.5795 0.5190 0.138 Uiso 0.54(2) 1 calc R U P A 2
H4A3 H 0.5547 0.5148 0.5205 0.138 Uiso 0.54(2) 1 calc R U P A 2
C5A C 0.4744(5) 0.6984(12) 0.3782(8) 0.093(6) Uani 0.54(2) 1 d D U P A 2
H5A1 H 0.4649 0.7450 0.3820 0.140 Uiso 0.54(2) 1 calc R U P A 2
H5A2 H 0.4539 0.6703 0.3536 0.140 Uiso 0.54(2) 1 calc R U P A 2
H5A3 H 0.4941 0.7047 0.3668 0.140 Uiso 0.54(2) 1 calc R U P A 2
N3 N 0.52351(16) 0.5027(3) 0.3550(2) 0.0543(14) Uani 1 1 d . . . . .
N4 N 0.56743(18) 0.4671(3) 0.4228(2) 0.0612(16) Uani 1 1 d . . . . .
N5 N 0.64759(17) 0.3364(3) 0.3438(2) 0.0585(15) Uani 1 1 d . . . . .
N6 N 0.55105(17) 0.7738(3) 0.6260(2) 0.0579(15) Uani 1 1 d . . . . .
N7 N 0.6931(3) 0.3624(4) 0.6125(3) 0.1015(16) Uani 1 1 d . . . . .
N8 N 0.91955(18) 0.4721(3) 0.6648(3) 0.071(2) Uani 1 1 d . . . . .
N9 N 0.6290(2) 0.9820(4) 0.5694(4) 0.0992(16) Uani 1 1 d . . . . .
N10 N 0.74861(15) 0.8201(3) 0.6816(2) 0.0502(13) Uani 1 1 d . . . . .
N11 N 0.78840(17) 0.9018(3) 0.6899(2) 0.0548(14) Uani 1 1 d . . . . .
N12 N 0.81642(15) 0.6459(3) 0.69312(19) 0.0457(12) Uani 1 1 d . . . . .
N13 N 0.85714(16) 0.7279(3) 0.7255(2) 0.0570(15) Uani 1 1 d . . . . .
C6 C 0.54975(17) 0.5263(3) 0.3980(2) 0.0452(14) Uani 1 1 d . . . . .
C7 C 0.5245(3) 0.4297(4) 0.3525(4) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.5085 0.4006 0.3257 0.090 Uiso 1 1 calc R U . . .
C8 C 0.5521(3) 0.4077(4) 0.3947(4) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.5598 0.3599 0.4037 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4990(2) 0.5473(5) 0.3160(3) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.4822 0.5726 0.3273 0.112 Uiso 1 1 calc R U . . .
H9B H 0.4840 0.5183 0.2868 0.112 Uiso 1 1 calc R U . . .
H9C H 0.5137 0.5819 0.3071 0.112 Uiso 1 1 calc R U . . .
C10 C 0.5996(3) 0.4663(5) 0.4717(4) 0.090(3) Uani 1 1 d . . . . .
H10A H 0.6097 0.5145 0.4803 0.136 Uiso 1 1 calc R U . . .
H10B H 0.6190 0.4347 0.4706 0.136 Uiso 1 1 calc R U . . .
H10C H 0.5917 0.4492 0.4969 0.136 Uiso 1 1 calc R U . . .
C11 C 0.61713(17) 0.5453(3) 0.3709(2) 0.0422(14) Uani 1 1 d . . . . .
C12 C 0.59684(19) 0.5103(3) 0.3266(2) 0.0501(16) Uani 1 1 d . . . . .
H12 H 0.5757 0.5329 0.3015 0.060 Uiso 1 1 calc R U . . .
C13 C 0.60668(19) 0.4430(4) 0.3180(3) 0.0550(17) Uani 1 1 d . . . . .
H13 H 0.5922 0.4196 0.2873 0.066 Uiso 1 1 calc R U . . .
C14 C 0.63731(18) 0.4099(3) 0.3538(3) 0.0494(16) Uani 1 1 d . . . . .
C15 C 0.6582(2) 0.4435(4) 0.3980(3) 0.0599(18) Uani 1 1 d . . . . .
H15 H 0.6796 0.4207 0.4226 0.072 Uiso 1 1 calc R U . . .
C16 C 0.64812(19) 0.5112(4) 0.4067(3) 0.0523(16) Uani 1 1 d . . . . .
H16 H 0.6626 0.5343 0.4375 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6853(5) 0.3151(8) 0.3783(7) 0.097(3) Uani 0.641(9) 1 d . . P B 1
H17A H 0.6866 0.3103 0.4119 0.146 Uiso 0.641(9) 1 calc R U P B 1
H17B H 0.7033 0.3512 0.3785 0.146 Uiso 0.641(9) 1 calc R U P B 1
H17C H 0.6914 0.2694 0.3677 0.146 Uiso 0.641(9) 1 calc R U P B 1
C18 C 0.6524(5) 0.3373(7) 0.2949(7) 0.097(3) Uani 0.641(9) 1 d . . P B 1
H18A H 0.6603 0.2902 0.2891 0.146 Uiso 0.641(9) 1 calc R U P B 1
H18B H 0.6714 0.3725 0.2975 0.146 Uiso 0.641(9) 1 calc R U P B 1
H18C H 0.6285 0.3498 0.2671 0.146 Uiso 0.641(9) 1 calc R U P B 1
C19 C 0.6186(5) 0.2855(7) 0.3384(8) 0.097(3) Uani 0.641(9) 1 d . . P B 1
H19A H 0.6244 0.2397 0.3277 0.146 Uiso 0.641(9) 1 calc R U P B 1
H19B H 0.5944 0.3028 0.3134 0.146 Uiso 0.641(9) 1 calc R U P B 1
H19C H 0.6173 0.2797 0.3705 0.146 Uiso 0.641(9) 1 calc R U P B 1
C17A C 0.6846(9) 0.3382(14) 0.3431(14) 0.097(3) Uani 0.359(9) 1 d . . P B 2
H17D H 0.6841 0.3721 0.3178 0.146 Uiso 0.359(9) 1 calc R U P B 2
H17E H 0.6907 0.2908 0.3351 0.146 Uiso 0.359(9) 1 calc R U P B 2
H17F H 0.7035 0.3528 0.3759 0.146 Uiso 0.359(9) 1 calc R U P B 2
C18A C 0.6176(9) 0.3055(13) 0.2940(13) 0.097(3) Uani 0.359(9) 1 d . . P B 2
H18D H 0.6189 0.3306 0.2658 0.146 Uiso 0.359(9) 1 calc R U P B 2
H18E H 0.5927 0.3118 0.2929 0.146 Uiso 0.359(9) 1 calc R U P B 2
H18F H 0.6224 0.2548 0.2920 0.146 Uiso 0.359(9) 1 calc R U P B 2
C19A C 0.6442(10) 0.2846(13) 0.3805(13) 0.097(3) Uani 0.359(9) 1 d . . P B 2
H19D H 0.6446 0.2359 0.3690 0.146 Uiso 0.359(9) 1 calc R U P B 2
H19E H 0.6206 0.2929 0.3831 0.146 Uiso 0.359(9) 1 calc R U P B 2
H19F H 0.6653 0.2913 0.4133 0.146 Uiso 0.359(9) 1 calc R U P B 2
C20 C 0.57389(16) 0.7593(3) 0.4976(2) 0.0387(13) Uani 1 1 d . . . . .
C21 C 0.59876(17) 0.7327(3) 0.5433(2) 0.0434(14) Uani 1 1 d . . . . .
H21 H 0.6210 0.7098 0.5461 0.052 Uiso 1 1 calc R U . . .
C22 C 0.59186(19) 0.7387(4) 0.5849(3) 0.0531(16) Uani 1 1 d . . . . .
H22 H 0.6092 0.7200 0.6159 0.064 Uiso 1 1 calc R U . . .
C23 C 0.55977(18) 0.7721(3) 0.5813(2) 0.0455(15) Uani 1 1 d . . . . .
C24 C 0.5353(2) 0.8013(4) 0.5368(3) 0.0556(17) Uani 1 1 d . . . . .
H24 H 0.5135 0.8254 0.5346 0.067 Uiso 1 1 calc R U . . .
C25 C 0.54242(19) 0.7955(4) 0.4952(3) 0.0510(16) Uani 1 1 d . . . . .
H25 H 0.5257 0.8165 0.4646 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5408(7) 0.8409(8) 0.6352(8) 0.084(7) Uani 0.59(2) 1 d . U P C 1
H26A H 0.5604 0.8751 0.6386 0.126 Uiso 0.59(2) 1 calc R U P C 1
H26B H 0.5375 0.8399 0.6661 0.126 Uiso 0.59(2) 1 calc R U P C 1
H26C H 0.5172 0.8550 0.6074 0.126 Uiso 0.59(2) 1 calc R U P C 1
C27 C 0.5838(5) 0.7461(12) 0.6745(6) 0.089(6) Uani 0.59(2) 1 d . U P C 1
H27A H 0.6063 0.7744 0.6815 0.133 Uiso 0.59(2) 1 calc R U P C 1
H27B H 0.5888 0.6962 0.6702 0.133 Uiso 0.59(2) 1 calc R U P C 1
H27C H 0.5769 0.7504 0.7025 0.133 Uiso 0.59(2) 1 calc R U P C 1
C28 C 0.5181(6) 0.7183(16) 0.6158(11) 0.097(9) Uani 0.59(2) 1 d . U P C 1
H28A H 0.5069 0.7271 0.6391 0.146 Uiso 0.59(2) 1 calc R U P C 1
H28B H 0.5281 0.6699 0.6205 0.146 Uiso 0.59(2) 1 calc R U P C 1
H28C H 0.4989 0.7239 0.5815 0.146 Uiso 0.59(2) 1 calc R U P C 1
C26A C 0.5146(9) 0.822(2) 0.6149(13) 0.107(11) Uani 0.41(2) 1 d . U P C 2
H26D H 0.4927 0.7997 0.5880 0.160 Uiso 0.41(2) 1 calc R U P C 2
H26E H 0.5184 0.8693 0.6047 0.160 Uiso 0.41(2) 1 calc R U P C 2
H26F H 0.5103 0.8247 0.6451 0.160 Uiso 0.41(2) 1 calc R U P C 2
C27A C 0.5821(8) 0.8157(18) 0.6680(9) 0.100(11) Uani 0.41(2) 1 d . U P C 2
H27D H 0.5771 0.8163 0.6976 0.150 Uiso 0.41(2) 1 calc R U P C 2
H27E H 0.5827 0.8646 0.6569 0.150 Uiso 0.41(2) 1 calc R U P C 2
H27F H 0.6064 0.7929 0.6763 0.150 Uiso 0.41(2) 1 calc R U P C 2
C28A C 0.5408(13) 0.7082(16) 0.6348(15) 0.103(12) Uani 0.41(2) 1 d . U P C 2
H28D H 0.5276 0.6831 0.6031 0.155 Uiso 0.41(2) 1 calc R U P C 2
H28E H 0.5243 0.7129 0.6516 0.155 Uiso 0.41(2) 1 calc R U P C 2
H28F H 0.5632 0.6813 0.6561 0.155 Uiso 0.41(2) 1 calc R U P C 2
C29 C 0.69261(16) 0.5757(3) 0.5624(2) 0.0395(13) Uani 1 1 d . . . . .
C30 C 0.6742(2) 0.5577(4) 0.5912(3) 0.0599(19) Uani 1 1 d . . . . .
H30 H 0.6613 0.5934 0.6004 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6742(2) 0.4882(4) 0.6070(3) 0.069(2) Uani 1 1 d . . . . .
H31 H 0.6615 0.4768 0.6270 0.083 Uiso 1 1 calc R U . . .
C32 C 0.69265(19) 0.4356(4) 0.5938(3) 0.0534(17) Uani 1 1 d . . . . .
C33 C 0.7106(2) 0.4526(4) 0.5646(3) 0.0596(18) Uani 1 1 d . . . . .
H33 H 0.7235 0.4168 0.5556 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7100(2) 0.5220(3) 0.5480(3) 0.0527(16) Uani 1 1 d . . . . .
H34 H 0.7217 0.5327 0.5267 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6526(3) 0.3360(5) 0.5970(4) 0.1015(16) Uani 1 1 d . . . . .
H35A H 0.6383 0.3726 0.6049 0.152 Uiso 1 1 calc R U . . .
H35B H 0.6530 0.2923 0.6153 0.152 Uiso 1 1 calc R U . . .
H35C H 0.6407 0.3263 0.5611 0.152 Uiso 1 1 calc R U . . .
C36 C 0.7090(3) 0.3608(5) 0.6671(4) 0.1015(16) Uani 1 1 d . . . . .
H36A H 0.7353 0.3751 0.6810 0.152 Uiso 1 1 calc R U . . .
H36B H 0.7071 0.3125 0.6783 0.152 Uiso 1 1 calc R U . . .
H36C H 0.6950 0.3936 0.6786 0.152 Uiso 1 1 calc R U . . .
C37 C 0.7103(3) 0.3107(5) 0.5937(4) 0.1015(16) Uani 1 1 d . . . . .
H37A H 0.6979 0.3109 0.5572 0.152 Uiso 1 1 calc R U . . .
H37B H 0.7078 0.2635 0.6060 0.152 Uiso 1 1 calc R U . . .
H37C H 0.7369 0.3221 0.6052 0.152 Uiso 1 1 calc R U . . .
C38 C 0.84473(16) 0.6462(3) 0.5999(2) 0.0388(13) Uani 1 1 d . . . . .
C39 C 0.83345(19) 0.5776(3) 0.5838(3) 0.0513(16) Uani 1 1 d . . . . .
H39 H 0.8089 0.5693 0.5586 0.062 Uiso 1 1 calc R U . . .
C40 C 0.8576(2) 0.5207(3) 0.6043(3) 0.0581(18) Uani 1 1 d . . . . .
H40 H 0.8498 0.4737 0.5928 0.070 Uiso 1 1 calc R U . . .
C41 C 0.89246(19) 0.5324(4) 0.6408(3) 0.0527(17) Uani 1 1 d . . . . .
C42 C 0.90436(19) 0.6010(4) 0.6567(3) 0.0610(19) Uani 1 1 d . . . . .
H42 H 0.9289 0.6092 0.6818 0.073 Uiso 1 1 calc R U . . .
C43 C 0.88041(18) 0.6572(4) 0.6360(3) 0.0557(17) Uani 1 1 d . . . . .
H43 H 0.8887 0.7042 0.6468 0.067 Uiso 1 1 calc R U . . .
C44 C 0.9012(3) 0.4004(5) 0.6474(4) 0.0951(19) Uani 1 1 d . . . . .
H44A H 0.8916 0.3971 0.6110 0.143 Uiso 1 1 calc R U . . .
H44B H 0.8804 0.3950 0.6569 0.143 Uiso 1 1 calc R U . . .
H44C H 0.9196 0.3626 0.6630 0.143 Uiso 1 1 calc R U . . .
C45 C 0.9327(3) 0.4747(5) 0.7207(4) 0.0951(19) Uani 1 1 d . . . . .
H45A H 0.9484 0.4331 0.7359 0.143 Uiso 1 1 calc R U . . .
H45B H 0.9109 0.4745 0.7284 0.143 Uiso 1 1 calc R U . . .
H45C H 0.9473 0.5181 0.7339 0.143 Uiso 1 1 calc R U . . .
C46 C 0.9516(3) 0.4775(5) 0.6519(4) 0.0951(19) Uani 1 1 d . . . . .
H46A H 0.9697 0.4399 0.6691 0.143 Uiso 1 1 calc R U . . .
H46B H 0.9635 0.5240 0.6623 0.143 Uiso 1 1 calc R U . . .
H46C H 0.9428 0.4721 0.6158 0.143 Uiso 1 1 calc R U . . .
C47 C 0.72766(16) 0.8977(3) 0.5636(2) 0.0367(12) Uani 1 1 d . . . . .
C48 C 0.7259(2) 0.9674(4) 0.5757(4) 0.076(3) Uani 1 1 d . . . . .
H48 H 0.7471 0.9972 0.5835 0.091 Uiso 1 1 calc R U . . .
C49 C 0.6935(2) 0.9956(4) 0.5769(4) 0.084(3) Uani 1 1 d . . . . .
H49 H 0.6930 1.0438 0.5861 0.101 Uiso 1 1 calc R U . . .
C50 C 0.66290(18) 0.9544(3) 0.5649(2) 0.0453(14) Uani 1 1 d . . . . .
C51 C 0.6636(2) 0.8858(4) 0.5507(3) 0.066(2) Uani 1 1 d . . . . .
H51 H 0.6418 0.8570 0.5413 0.079 Uiso 1 1 calc R U . . .
C52 C 0.6958(2) 0.8580(3) 0.5501(3) 0.060(2) Uani 1 1 d . . . . .
H52 H 0.6958 0.8101 0.5399 0.072 Uiso 1 1 calc R U . . .
C53 C 0.5953(3) 0.9732(5) 0.5213(4) 0.0992(16) Uani 1 1 d . . . . .
H53A H 0.5911 0.9225 0.5131 0.149 Uiso 1 1 calc R U . . .
H53B H 0.5992 0.9980 0.4948 0.149 Uiso 1 1 calc R U . . .
H53C H 0.5734 0.9932 0.5242 0.149 Uiso 1 1 calc R U . . .
C54 C 0.6297(3) 1.0593(5) 0.5793(4) 0.0992(16) Uani 1 1 d . . . . .
H54A H 0.6061 1.0732 0.5805 0.149 Uiso 1 1 calc R U . . .
H54B H 0.6326 1.0855 0.5526 0.149 Uiso 1 1 calc R U . . .
H54C H 0.6507 1.0702 0.6113 0.149 Uiso 1 1 calc R U . . .
C55 C 0.6243(3) 0.9438(5) 0.6095(4) 0.0992(16) Uani 1 1 d . . . . .
H55A H 0.6475 0.9469 0.6403 0.149 Uiso 1 1 calc R U . . .
H55B H 0.6186 0.8937 0.6001 0.149 Uiso 1 1 calc R U . . .
H55C H 0.6037 0.9651 0.6149 0.149 Uiso 1 1 calc R U . . .
C56 C 0.77722(18) 0.8364(3) 0.6708(2) 0.0441(14) Uani 1 1 d . . . . .
C57 C 0.7418(3) 0.8752(5) 0.7076(3) 0.071(2) Uani 1 1 d . . . . .
H57 H 0.7229 0.8765 0.7195 0.085 Uiso 1 1 calc R U . . .
C58 C 0.7665(3) 0.9256(4) 0.7129(3) 0.071(2) Uani 1 1 d . . . . .
H58 H 0.7688 0.9699 0.7293 0.085 Uiso 1 1 calc R U . . .
C59 C 0.7266(2) 0.7549(5) 0.6677(3) 0.070(2) Uani 1 1 d . . . . .
H59A H 0.7356 0.7247 0.6481 0.105 Uiso 1 1 calc R U . . .
H59B H 0.7002 0.7666 0.6477 0.105 Uiso 1 1 calc R U . . .
H59C H 0.7293 0.7294 0.6979 0.105 Uiso 1 1 calc R U . . .
C60 C 0.8169(3) 0.9448(4) 0.6850(3) 0.077(2) Uani 1 1 d . . . . .
H60A H 0.8387 0.9482 0.7174 0.115 Uiso 1 1 calc R U . . .
H60B H 0.8070 0.9925 0.6735 0.115 Uiso 1 1 calc R U . . .
H60C H 0.8245 0.9229 0.6607 0.115 Uiso 1 1 calc R U . . .
C61 C 0.82430(17) 0.7131(3) 0.6863(2) 0.0411(13) Uani 1 1 d . . . . .
C62 C 0.8443(2) 0.6185(4) 0.7365(3) 0.0620(19) Uani 1 1 d . . . . .
H62 H 0.8452 0.5718 0.7493 0.074 Uiso 1 1 calc R U . . .
C63 C 0.8696(2) 0.6696(4) 0.7569(3) 0.070(2) Uani 1 1 d . . . . .
H63 H 0.8919 0.6667 0.7870 0.084 Uiso 1 1 calc R U . . .
C64 C 0.7839(2) 0.6051(4) 0.6606(3) 0.0594(18) Uani 1 1 d . . . . .
H64A H 0.7712 0.6298 0.6286 0.089 Uiso 1 1 calc R U . . .
H64B H 0.7667 0.6000 0.6763 0.089 Uiso 1 1 calc R U . . .
H64C H 0.7920 0.5580 0.6550 0.089 Uiso 1 1 calc R U . . .
C65 C 0.8771(3) 0.7955(5) 0.7346(3) 0.087(3) Uani 1 1 d . . . . .
H65A H 0.8671 0.8240 0.7040 0.130 Uiso 1 1 calc R U . . .
H65B H 0.9038 0.7866 0.7448 0.130 Uiso 1 1 calc R U . . .
H65C H 0.8738 0.8213 0.7612 0.130 Uiso 1 1 calc R U . . .
P1 P 0.46631(8) 0.94233(16) 0.37421(15) 0.1060(10) Uani 1 1 d D . . . .
F1 F 0.4592(3) 0.8836(5) 0.4037(6) 0.277(8) Uani 1 1 d D . . . .
F2 F 0.4666(4) 0.8925(6) 0.3328(6) 0.270(7) Uani 1 1 d D . . . .
F3 F 0.4233(2) 0.9524(6) 0.3421(4) 0.199(4) Uani 1 1 d D . . . .
F4 F 0.47360(19) 1.0045(4) 0.3449(3) 0.140(3) Uani 1 1 d D . . . .
F5 F 0.4619(3) 0.9953(5) 0.4110(3) 0.176(3) Uani 1 1 d D . . . .
F6 F 0.5075(2) 0.9322(7) 0.4030(4) 0.229(6) Uani 1 1 d D . . . .
P2 P 0.66507(8) 0.89116(11) 0.77218(11) 0.0792(7) Uani 1 1 d . . . . .
F7 F 0.6883(3) 0.8453(5) 0.8177(5) 0.230(6) Uani 1 1 d . . . . .
F8 F 0.6696(3) 0.8346(4) 0.7368(5) 0.198(5) Uani 1 1 d . . . . .
F9 F 0.6995(2) 0.9332(3) 0.7745(3) 0.146(3) Uani 1 1 d . . . . .
F10 F 0.6390(3) 0.9353(4) 0.7267(3) 0.173(3) Uani 1 1 d . . . . .
F11 F 0.65941(18) 0.9484(3) 0.8060(3) 0.122(2) Uani 1 1 d . . . . .
F12 F 0.62875(18) 0.8490(3) 0.7683(2) 0.112(2) Uani 1 1 d . . . . .
P3 P 0.76342(7) 0.63698(10) 0.80091(9) 0.0663(5) Uani 1 1 d . . . . .
F13 F 0.7342(2) 0.6112(4) 0.7490(3) 0.152(3) Uani 1 1 d . . . . .
F14 F 0.74338(19) 0.5895(3) 0.8265(3) 0.122(2) Uani 1 1 d . . . . .
F15 F 0.73764(17) 0.7022(3) 0.7977(3) 0.116(2) Uani 1 1 d . . . . .
F16 F 0.7937(2) 0.6620(3) 0.8535(2) 0.128(2) Uani 1 1 d . . . . .
F17 F 0.78365(19) 0.6853(3) 0.7769(3) 0.125(2) Uani 1 1 d . . . . .
F18 F 0.78892(17) 0.5713(3) 0.8040(2) 0.1059(18) Uani 1 1 d . . . . .
P4 P 0.40480(8) 0.49826(16) 0.33359(12) 0.0925(8) Uani 1 1 d . . . . .
F19 F 0.4117(5) 0.4461(6) 0.3011(5) 0.281(8) Uani 1 1 d . . . . .
F20 F 0.4474(2) 0.4943(6) 0.3701(3) 0.183(4) Uani 1 1 d . . . . .
F21 F 0.4126(2) 0.5549(5) 0.3010(4) 0.176(4) Uani 1 1 d . . . . .
F22 F 0.4024(3) 0.5479(5) 0.3726(5) 0.220(5) Uani 1 1 d . . . . .
F23 F 0.3639(2) 0.5096(9) 0.3037(4) 0.279(8) Uani 1 1 d . . . . .
F24 F 0.3957(2) 0.4359(4) 0.3613(3) 0.157(3) Uani 1 1 d . . . . .
P5 P 0.59093(9) 0.21624(13) 0.47335(9) 0.0851(7) Uani 1 1 d . . . . .
F25 F 0.5606(3) 0.1645(5) 0.4740(3) 0.173(3) Uani 1 1 d . . . . .
F26 F 0.5696(3) 0.2815(4) 0.4793(3) 0.163(3) Uani 1 1 d . . . . .
F27 F 0.6133(3) 0.2089(3) 0.5307(2) 0.165(4) Uani 1 1 d . . . . .
F28 F 0.6224(2) 0.2688(5) 0.4728(3) 0.155(3) Uani 1 1 d . . . . .
F29 F 0.6116(3) 0.1484(5) 0.4668(3) 0.183(4) Uani 1 1 d . . . . .
F30 F 0.5714(2) 0.2254(4) 0.4151(2) 0.123(2) Uani 1 1 d . . . . .
P6 P 0.77426(16) 0.3396(3) 0.5096(2) 0.0910(15) Uani 0.5 1 d D . P D -1
F31 F 0.7814(8) 0.2628(7) 0.5066(8) 0.29(2) Uani 0.5 1 d D . P D -1
F32 F 0.7790(5) 0.3329(10) 0.5641(5) 0.196(9) Uani 0.5 1 d D . P D -1
F33 F 0.7320(4) 0.3383(16) 0.4921(6) 0.30(2) Uani 0.5 1 d D . P D -1
F34 F 0.7681(5) 0.4211(6) 0.5125(7) 0.156(6) Uani 0.5 1 d D . P D -1
F35 F 0.7740(4) 0.3465(6) 0.4588(4) 0.132(5) Uani 0.5 1 d D . P D -1
F36 F 0.8138(4) 0.3588(11) 0.5282(8) 0.230(11) Uani 0.5 1 d D . P D -1
P7 P 0.5000 0.75316(15) 0.7500 0.0530(6) Uani 1 2 d S T P . .
F39 F 0.52646(17) 0.7507(4) 0.80712(19) 0.123(2) Uani 1 1 d . . . . .
F38 F 0.4768(2) 0.6936(4) 0.7605(3) 0.136(3) Uani 1 1 d . . . . .
F37 F 0.5252(3) 0.8060(5) 0.7407(3) 0.213(5) 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
Ag1 S3 2.4536(18) . ?
Ag1 S1 2.5351(18) . ?
Ag1 S2 2.6875(17) . ?
Ag1 S4 2.7404(15) 7_666 ?
Ag1 Pd1 3.2482(9) . ?
Ag2 S3 2.4834(16) . ?
Ag2 S4 2.5057(16) . ?
Ag2 S5 2.5618(17) 7_666 ?
Ag2 Ag2 3.0004(10) 7_666 ?
Pd1 C1 1.98(2) . ?
Pd1 C6 2.011(6) . ?
Pd1 C1A 2.033(13) . ?
Pd1 S1 2.3613(16) . ?
Pd1 S2 2.3841(17) . ?
Pd2 C56 2.016(6) . ?
Pd2 C61 2.022(6) . ?
Pd2 S4 2.3620(15) . ?
Pd2 S5 2.3731(15) . ?
S1 C11 1.768(6) . ?
S2 C20 1.785(6) . ?
S3 C29 1.766(6) . ?
S4 C38 1.777(6) . ?
S4 Ag1 2.7401(15) 7_666 ?
S5 C47 1.771(6) . ?
S5 Ag2 2.5617(17) 7_666 ?
N1 C2 1.324(18) . ?
N1 C1 1.340(17) . ?
N1 C4 1.466(18) . ?
N2 C1 1.353(16) . ?
N2 C3 1.388(19) . ?
N2 C5 1.44(2) . ?
C2 C3 1.37(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N1A C2A 1.321(15) . ?
N1A C1A 1.348(14) . ?
N1A C4A 1.474(17) . ?
N2A C1A 1.353(15) . ?
N2A C3A 1.391(17) . ?
N2A C5A 1.434(19) . ?
C2A C3A 1.38(2) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
N3 C6 1.330(8) . ?
N3 C7 1.377(9) . ?
N3 C9 1.423(10) . ?
N4 C6 1.354(8) . ?
N4 C8 1.370(10) . ?
N4 C10 1.462(11) . ?
N5 C19 1.447(17) . ?
N5 C17 1.457(18) . ?
N5 C17A 1.47(3) . ?
N5 C14 1.506(8) . ?
N5 C19A 1.51(3) . ?
N5 C18 1.540(17) . ?
N5 C18A 1.56(3) . ?
N6 C28A 1.36(3) . ?
N6 C26 1.387(15) . ?
N6 C23 1.504(8) . ?
N6 C27A 1.54(2) . ?
N6 C27 1.557(18) . ?
N6 C28 1.59(2) . ?
N6 C26A 1.61(3) . ?
N7 C37 1.426(13) . ?
N7 C36 1.467(12) . ?
N7 C32 1.482(9) . ?
N7 C35 1.548(13) . ?
N8 C46 1.471(10) . ?
N8 C45 1.510(12) . ?
N8 C41 1.513(8) . ?
N8 C44 1.515(12) . ?
N9 C55 1.467(12) . ?
N9 C54 1.482(12) . ?
N9 C53 1.488(13) . ?
N9 C50 1.492(9) . ?
N10 C56 1.335(8) . ?
N10 C57 1.385(9) . ?
N10 C59 1.457(9) . ?
N11 C56 1.348(8) . ?
N11 C58 1.384(9) . ?
N11 C60 1.445(9) . ?
N12 C61 1.337(8) . ?
N12 C62 1.387(8) . ?
N12 C64 1.451(9) . ?
N13 C61 1.350(8) . ?
N13 C63 1.386(9) . ?
N13 C65 1.459(10) . ?
C7 C8 1.326(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.379(8) . ?
C11 C16 1.388(9) . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(9) . ?
C15 C16 1.391(9) . ?
C15 H15 0.9500 . ?
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 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 C21 1.384(8) . ?
C20 C25 1.392(8) . ?
C21 C22 1.375(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(10) . ?
C24 C25 1.381(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C30 1.378(9) . ?
C29 C34 1.388(8) . ?
C30 C31 1.389(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(10) . ?
C33 C34 1.391(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.373(9) . ?
C38 C39 1.382(8) . ?
C39 C40 1.390(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.356(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(10) . ?
C42 C43 1.376(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.367(9) . ?
C47 C48 1.369(9) . ?
C48 C49 1.401(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.348(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.361(9) . ?
C51 C52 1.386(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.320(12) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C63 1.331(11) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
P1 F6 1.492(7) . ?
P1 F1 1.507(8) . ?
P1 F5 1.540(8) . ?
P1 F2 1.548(10) . ?
P1 F4 1.555(7) . ?
P1 F3 1.562(8) . ?
P2 F7 1.533(9) . ?
P2 F10 1.545(8) . ?
P2 F9 1.551(6) . ?
P2 F11 1.552(6) . ?
P2 F8 1.557(7) . ?
P2 F12 1.600(6) . ?
P3 F13 1.555(7) . ?
P3 F17 1.568(6) . ?
P3 F15 1.571(5) . ?
P3 F18 1.571(5) . ?
P3 F16 1.577(6) . ?
P3 F14 1.584(6) . ?
P4 F19 1.481(10) . ?
P4 F23 1.489(8) . ?
P4 F22 1.522(10) . ?
P4 F21 1.555(7) . ?
P4 F24 1.559(7) . ?
P4 F20 1.567(8) . ?
P5 F26 1.542(7) . ?
P5 F25 1.551(8) . ?
P5 F27 1.552(7) . ?
P5 F30 1.571(6) . ?
P5 F29 1.571(8) . ?
P5 F28 1.593(8) . ?
P6 F36 1.462(13) . ?
P6 F31 1.483(13) . ?
P6 F35 1.508(10) . ?
P6 F33 1.520(14) . ?
P6 F32 1.548(12) . ?
P6 F34 1.561(12) . ?
P7 F37 1.513(6) 2_656 ?
P7 F37 1.513(6) . ?
P7 F38 1.561(6) . ?
P7 F38 1.561(6) 2_656 ?
P7 F39 1.565(5) 2_656 ?
P7 F39 1.565(5) . ?

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
S3 Ag1 S1 144.61(6) . . ?
S3 Ag1 S2 121.74(5) . . ?
S1 Ag1 S2 76.69(5) . . ?
S3 Ag1 S4 101.93(5) . 7_666 ?
S1 Ag1 S4 99.66(5) . 7_666 ?
S2 Ag1 S4 107.77(5) . 7_666 ?
S3 Ag1 Pd1 122.50(4) . . ?
S1 Ag1 Pd1 46.19(4) . . ?
S2 Ag1 Pd1 46.18(4) . . ?
S4 Ag1 Pd1 135.32(4) 7_666 . ?
S3 Ag2 S4 134.28(6) . . ?
S3 Ag2 S5 110.24(5) . 7_666 ?
S4 Ag2 S5 115.06(5) . 7_666 ?
S3 Ag2 Ag2 118.32(4) . 7_666 ?
S4 Ag2 Ag2 76.45(4) . 7_666 ?
S5 Ag2 Ag2 79.89(4) 7_666 7_666 ?
C1 Pd1 C6 94.6(13) . . ?
C6 Pd1 C1A 90.4(7) . . ?
C1 Pd1 S1 165.6(7) . . ?
C6 Pd1 S1 91.24(17) . . ?
C1A Pd1 S1 174.8(5) . . ?
C1 Pd1 S2 88.3(13) . . ?
C6 Pd1 S2 176.96(17) . . ?
C1A Pd1 S2 92.3(7) . . ?
S1 Pd1 S2 86.19(5) . . ?
C1 Pd1 Ag1 133.5(13) . . ?
C6 Pd1 Ag1 122.59(17) . . ?
C1A Pd1 Ag1 131.6(7) . . ?
S1 Pd1 Ag1 50.78(5) . . ?
S2 Pd1 Ag1 54.42(4) . . ?
C56 Pd2 C61 91.1(2) . . ?
C56 Pd2 S4 174.26(18) . . ?
C61 Pd2 S4 94.38(17) . . ?
C56 Pd2 S5 89.90(17) . . ?
C61 Pd2 S5 174.62(18) . . ?
S4 Pd2 S5 84.74(5) . . ?
C11 S1 Pd1 110.7(2) . . ?
C11 S1 Ag1 114.3(2) . . ?
Pd1 S1 Ag1 83.04(5) . . ?
C20 S2 Pd1 103.85(19) . . ?
C20 S2 Ag1 111.9(2) . . ?
Pd1 S2 Ag1 79.40(5) . . ?
C29 S3 Ag1 110.2(2) . . ?
C29 S3 Ag2 108.0(2) . . ?
Ag1 S3 Ag2 93.05(6) . . ?
C38 S4 Pd2 113.6(2) . . ?
C38 S4 Ag2 112.3(2) . . ?
Pd2 S4 Ag2 88.28(5) . . ?
C38 S4 Ag1 106.61(19) . 7_666 ?
Pd2 S4 Ag1 109.67(5) . 7_666 ?
Ag2 S4 Ag1 125.44(6) . 7_666 ?
C47 S5 Pd2 109.32(19) . . ?
C47 S5 Ag2 106.7(2) . 7_666 ?
Pd2 S5 Ag2 116.29(6) . 7_666 ?
C2 N1 C1 117.8(17) . . ?
C2 N1 C4 120.7(18) . . ?
C1 N1 C4 121.4(16) . . ?
C1 N2 C3 110.2(16) . . ?
C1 N2 C5 124.6(16) . . ?
C3 N2 C5 125.2(16) . . ?
N1 C1 N2 101.6(14) . . ?
N1 C1 Pd1 132.4(14) . . ?
N2 C1 Pd1 126.0(16) . . ?
N1 C2 C3 102.3(16) . . ?
N1 C2 H2 128.9 . . ?
C3 C2 H2 128.9 . . ?
C2 C3 N2 108.1(15) . . ?
C2 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2A N1A C1A 115.1(14) . . ?
C2A N1A C4A 122.7(15) . . ?
C1A N1A C4A 122.0(11) . . ?
C1A N2A C3A 109.6(14) . . ?
C1A N2A C5A 124.5(12) . . ?
C3A N2A C5A 125.8(15) . . ?
N1A C1A N2A 103.4(11) . . ?
N1A C1A Pd1 129.5(11) . . ?
N2A C1A Pd1 127.1(10) . . ?
N1A C2A C3A 104.6(13) . . ?
N1A C2A H2A 127.7 . . ?
C3A C2A H2A 127.7 . . ?
C2A C3A N2A 107.2(13) . . ?
C2A C3A H3A 126.4 . . ?
N2A C3A H3A 126.4 . . ?
N1A C4A H4A1 109.5 . . ?
N1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
N1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N2A C5A H5A1 109.5 . . ?
N2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
N2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C6 N3 C7 110.9(7) . . ?
C6 N3 C9 124.3(6) . . ?
C7 N3 C9 124.7(7) . . ?
C6 N4 C8 110.5(7) . . ?
C6 N4 C10 125.1(7) . . ?
C8 N4 C10 124.4(7) . . ?
C19 N5 C17 114.8(11) . . ?
C19 N5 C14 111.2(7) . . ?
C17 N5 C14 113.3(7) . . ?
C17A N5 C14 109.5(11) . . ?
C17A N5 C19A 114.9(19) . . ?
C14 N5 C19A 109.7(10) . . ?
C19 N5 C18 108.2(10) . . ?
C17 N5 C18 99.4(10) . . ?
C14 N5 C18 109.0(7) . . ?
C17A N5 C18A 110.6(18) . . ?
C14 N5 C18A 111.7(11) . . ?
C19A N5 C18A 100.2(17) . . ?
C28A N6 C23 110.4(15) . . ?
C26 N6 C23 112.9(8) . . ?
C28A N6 C27A 121(2) . . ?
C23 N6 C27A 108.7(9) . . ?
C26 N6 C27 108.6(12) . . ?
C23 N6 C27 113.2(7) . . ?
C26 N6 C28 110.4(14) . . ?
C23 N6 C28 107.1(11) . . ?
C27 N6 C28 104.2(13) . . ?
C28A N6 C26A 103(2) . . ?
C23 N6 C26A 110.7(12) . . ?
C27A N6 C26A 102.4(18) . . ?
C37 N7 C36 111.5(9) . . ?
C37 N7 C32 115.0(8) . . ?
C36 N7 C32 111.2(7) . . ?
C37 N7 C35 105.7(8) . . ?
C36 N7 C35 102.7(8) . . ?
C32 N7 C35 110.0(7) . . ?
C46 N8 C45 110.5(7) . . ?
C46 N8 C41 109.9(5) . . ?
C45 N8 C41 109.5(6) . . ?
C46 N8 C44 108.3(7) . . ?
C45 N8 C44 107.0(7) . . ?
C41 N8 C44 111.6(6) . . ?
C55 N9 C54 108.6(8) . . ?
C55 N9 C53 110.6(9) . . ?
C54 N9 C53 103.4(8) . . ?
C55 N9 C50 109.3(7) . . ?
C54 N9 C50 114.7(8) . . ?
C53 N9 C50 110.1(7) . . ?
C56 N10 C57 110.3(6) . . ?
C56 N10 C59 126.0(6) . . ?
C57 N10 C59 123.7(6) . . ?
C56 N11 C58 109.9(6) . . ?
C56 N11 C60 126.8(6) . . ?
C58 N11 C60 123.2(6) . . ?
C61 N12 C62 110.4(6) . . ?
C61 N12 C64 126.6(5) . . ?
C62 N12 C64 123.0(6) . . ?
C61 N13 C63 110.5(6) . . ?
C61 N13 C65 125.7(6) . . ?
C63 N13 C65 123.8(6) . . ?
N3 C6 N4 104.8(6) . . ?
N3 C6 Pd1 126.6(5) . . ?
N4 C6 Pd1 128.4(5) . . ?
C8 C7 N3 106.9(7) . . ?
C8 C7 H7 126.5 . . ?
N3 C7 H7 126.5 . . ?
C7 C8 N4 106.9(7) . . ?
C7 C8 H8 126.5 . . ?
N4 C8 H8 126.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.2(6) . . ?
C12 C11 S1 119.6(5) . . ?
C16 C11 S1 122.2(5) . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 N5 120.6(6) . . ?
C13 C14 N5 119.2(6) . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.6(6) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C17A H17D 109.5 . . ?
N5 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N5 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N5 C18A H18D 109.5 . . ?
N5 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N5 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N5 C19A H19D 109.5 . . ?
N5 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
N5 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 C25 118.1(6) . . ?
C21 C20 S2 122.4(4) . . ?
C25 C20 S2 119.5(5) . . ?
C22 C21 C20 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 N6 120.3(6) . . ?
C22 C23 N6 119.5(6) . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 120.7(6) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C26A H26D 109.5 . . ?
N6 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
N6 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N6 C27A H27D 109.5 . . ?
N6 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N6 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N6 C28A H28D 109.5 . . ?
N6 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
N6 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30 C29 C34 118.1(6) . . ?
C30 C29 S3 118.7(5) . . ?
C34 C29 S3 123.2(5) . . ?
C29 C30 C31 121.1(7) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.2(6) . . ?
C33 C32 N7 121.7(7) . . ?
C31 C32 N7 119.1(7) . . ?
C32 C33 C34 120.5(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.7(6) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 H36A 109.5 . . ?
N7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 118.8(6) . . ?
C43 C38 S4 120.2(5) . . ?
C39 C38 S4 121.0(5) . . ?
C38 C39 C40 120.6(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.3(6) . . ?
C40 C41 N8 121.7(7) . . ?
C42 C41 N8 118.0(7) . . ?
C43 C42 C41 119.7(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C38 C43 C42 120.9(6) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 H45A 109.5 . . ?
N8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 117.3(6) . . ?
C52 C47 S5 122.9(4) . . ?
C48 C47 S5 119.8(5) . . ?
C47 C48 C49 121.1(7) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 120.2(6) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 119.5(6) . . ?
C49 C50 N9 120.9(6) . . ?
C51 C50 N9 119.5(7) . . ?
C50 C51 C52 120.1(6) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 121.7(6) . . ?
C47 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
N9 C53 H53A 109.5 . . ?
N9 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N9 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N9 C54 H54A 109.5 . . ?
N9 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N9 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C55 H55A 109.5 . . ?
N9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 N11 105.5(5) . . ?
N10 C56 Pd2 127.5(5) . . ?
N11 C56 Pd2 126.7(5) . . ?
C58 C57 N10 107.1(7) . . ?
C58 C57 H57 126.4 . . ?
N10 C57 H57 126.4 . . ?
C57 C58 N11 107.1(7) . . ?
C57 C58 H58 126.4 . . ?
N11 C58 H58 126.4 . . ?
N10 C59 H59A 109.5 . . ?
N10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N11 C60 H60A 109.5 . . ?
N11 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N11 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N12 C61 N13 105.4(5) . . ?
N12 C61 Pd2 129.6(5) . . ?
N13 C61 Pd2 124.9(5) . . ?
C63 C62 N12 107.3(6) . . ?
C63 C62 H62 126.4 . . ?
N12 C62 H62 126.4 . . ?
C62 C63 N13 106.5(6) . . ?
C62 C63 H63 126.7 . . ?
N13 C63 H63 126.7 . . ?
N12 C64 H64A 109.5 . . ?
N12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N13 C65 H65A 109.5 . . ?
N13 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N13 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
F6 P1 F1 90.2(6) . . ?
F6 P1 F5 95.9(7) . . ?
F1 P1 F5 87.6(6) . . ?
F6 P1 F2 90.0(7) . . ?
F1 P1 F2 94.8(7) . . ?
F5 P1 F2 173.6(7) . . ?
F6 P1 F4 89.9(5) . . ?
F1 P1 F4 178.3(7) . . ?
F5 P1 F4 90.7(5) . . ?
F2 P1 F4 86.9(6) . . ?
F6 P1 F3 177.7(7) . . ?
F1 P1 F3 91.1(6) . . ?
F5 P1 F3 86.0(5) . . ?
F2 P1 F3 88.0(7) . . ?
F4 P1 F3 88.9(5) . . ?
F7 P2 F10 175.6(6) . . ?
F7 P2 F9 93.8(5) . . ?
F10 P2 F9 90.5(5) . . ?
F7 P2 F11 91.0(6) . . ?
F10 P2 F11 88.0(5) . . ?
F9 P2 F11 89.1(3) . . ?
F7 P2 F8 90.6(7) . . ?
F10 P2 F8 90.3(6) . . ?
F9 P2 F8 91.6(4) . . ?
F11 P2 F8 178.2(6) . . ?
F7 P2 F12 88.0(5) . . ?
F10 P2 F12 87.8(5) . . ?
F9 P2 F12 178.3(5) . . ?
F11 P2 F12 91.0(3) . . ?
F8 P2 F12 88.3(4) . . ?
F13 P3 F17 92.2(4) . . ?
F13 P3 F15 89.8(4) . . ?
F17 P3 F15 87.9(3) . . ?
F13 P3 F18 90.0(4) . . ?
F17 P3 F18 92.5(3) . . ?
F15 P3 F18 179.5(3) . . ?
F13 P3 F16 178.8(5) . . ?
F17 P3 F16 87.6(4) . . ?
F15 P3 F16 91.4(4) . . ?
F18 P3 F16 88.9(4) . . ?
F13 P3 F14 89.2(4) . . ?
F17 P3 F14 178.5(4) . . ?
F15 P3 F14 91.4(3) . . ?
F18 P3 F14 88.1(3) . . ?
F16 P3 F14 91.0(4) . . ?
F19 P4 F23 99.3(9) . . ?
F19 P4 F22 172.4(9) . . ?
F23 P4 F22 87.7(8) . . ?
F19 P4 F21 84.8(6) . . ?
F23 P4 F21 89.0(5) . . ?
F22 P4 F21 98.3(6) . . ?
F19 P4 F24 89.5(5) . . ?
F23 P4 F24 89.2(5) . . ?
F22 P4 F24 87.6(6) . . ?
F21 P4 F24 173.7(6) . . ?
F19 P4 F20 88.7(8) . . ?
F23 P4 F20 172.0(8) . . ?
F22 P4 F20 84.4(6) . . ?
F21 P4 F20 91.3(4) . . ?
F24 P4 F20 91.3(5) . . ?
F26 P5 F25 92.0(5) . . ?
F26 P5 F27 91.6(5) . . ?
F25 P5 F27 90.6(5) . . ?
F26 P5 F30 90.1(4) . . ?
F25 P5 F30 93.6(5) . . ?
F27 P5 F30 175.4(5) . . ?
F26 P5 F29 178.3(6) . . ?
F25 P5 F29 86.4(6) . . ?
F27 P5 F29 88.9(4) . . ?
F30 P5 F29 89.5(4) . . ?
F26 P5 F28 88.5(5) . . ?
F25 P5 F28 179.4(5) . . ?
F27 P5 F28 89.2(4) . . ?
F30 P5 F28 86.6(4) . . ?
F29 P5 F28 93.1(6) . . ?
F36 P6 F31 93.6(13) . . ?
F36 P6 F35 84.6(10) . . ?
F31 P6 F35 86.7(9) . . ?
F36 P6 F33 166.4(14) . . ?
F31 P6 F33 100.0(14) . . ?
F35 P6 F33 96.9(9) . . ?
F36 P6 F32 89.6(11) . . ?
F31 P6 F32 92.4(10) . . ?
F35 P6 F32 174.0(10) . . ?
F33 P6 F32 89.0(9) . . ?
F36 P6 F34 84.4(10) . . ?
F31 P6 F34 177.7(12) . . ?
F35 P6 F34 92.0(8) . . ?
F33 P6 F34 82.1(11) . . ?
F32 P6 F34 88.7(9) . . ?
F37 P7 F37 97.8(9) 2_656 . ?
F37 P7 F38 87.0(5) 2_656 . ?
F37 P7 F38 174.9(6) . . ?
F37 P7 F38 174.9(6) 2_656 2_656 ?
F37 P7 F38 87.0(5) . 2_656 ?
F38 P7 F38 88.2(6) . 2_656 ?
F37 P7 F39 91.7(4) 2_656 2_656 ?
F37 P7 F39 90.5(4) . 2_656 ?
F38 P7 F39 90.9(4) . 2_656 ?
F38 P7 F39 86.6(4) 2_656 2_656 ?
F37 P7 F39 90.5(4) 2_656 . ?
F37 P7 F39 91.7(4) . . ?
F38 P7 F39 86.6(4) . . ?
F38 P7 F39 91.0(4) 2_656 . ?
F39 P7 F39 176.6(6) 2_656 . ?

_refine_diff_density_max         1.839
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-2


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1505255'

_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_publcif_datablock.id            {23a3bb45-7e1b-4ee6-907e-d843b5454ada}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 F6 N6 O6 Pd S4'
_chemical_formula_sum            'C30 H42 F6 N6 O6 Pd S4'
_chemical_formula_weight         931.33

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.4841(14)
_cell_length_b                   10.5395(9)
_cell_length_c                   11.6208(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.772(2)
_cell_angle_gamma                90
_cell_volume                     1911.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33954
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4395
_reflns_number_gt                4051
_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 D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'


_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)+(0.0226P)²+1.3203P]
 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         4395
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.0000 1.0000 0.5000 0.01449(5) Uani 1 2 d S . P . .
S1 S 0.07269(2) 1.19262(4) 0.52724(4) 0.02421(9) Uani 1 1 d . . . . .
S2 S 0.39348(2) 0.69112(3) 0.30503(3) 0.01874(8) Uani 1 1 d . . . . .
F1 F 0.36732(8) 0.72730(11) 0.51173(10) 0.0423(3) Uani 1 1 d . . . . .
F2 F 0.41781(7) 0.54305(11) 0.49536(10) 0.0398(3) Uani 1 1 d . . . . .
F3 F 0.28578(7) 0.58528(12) 0.39981(11) 0.0438(3) Uani 1 1 d . . . . .
O1 O 0.48033(7) 0.73418(13) 0.36061(11) 0.0327(3) Uani 1 1 d . . . . .
O2 O 0.38432(9) 0.58200(11) 0.22801(11) 0.0330(3) Uani 1 1 d . . . . .
O3 O 0.33181(8) 0.79062(11) 0.25862(11) 0.0291(3) Uani 1 1 d . . . . .
N1 N -0.12335(8) 1.13966(12) 0.60333(11) 0.0183(2) Uani 1 1 d . . . . .
N2 N -0.03974(8) 1.01764(12) 0.73595(12) 0.0208(3) Uani 1 1 d . . . . .
N3 N 0.36459(8) 1.16096(11) 0.31699(11) 0.0182(2) Uani 1 1 d . . . . .
C1 C -0.05652(9) 1.05969(13) 0.62096(13) 0.0165(3) Uani 1 1 d . . . . .
C2 C -0.09693(11) 1.06885(16) 0.78791(15) 0.0269(3) Uani 1 1 d . . . . .
H2 H -0.0985 1.0529 0.8676 0.032 Uiso 1 1 calc R U . . .
C3 C -0.14953(10) 1.14494(16) 0.70510(15) 0.0248(3) Uani 1 1 d . . . . .
H3 H -0.1958 1.1932 0.7142 0.030 Uiso 1 1 calc R U . . .
C4 C 0.02700(11) 0.92664(18) 0.79523(16) 0.0308(4) Uani 1 1 d . . . . .
H4A H 0.0399 0.8743 0.7336 0.046 Uiso 1 1 calc R U . . .
H4B H 0.0073 0.8722 0.8493 0.046 Uiso 1 1 calc R U . . .
H4C H 0.0788 0.9721 0.8428 0.046 Uiso 1 1 calc R U . . .
C5 C -0.16534(10) 1.20638(16) 0.48988(15) 0.0257(3) Uani 1 1 d . . . . .
H5A H -0.1334 1.1921 0.4331 0.039 Uiso 1 1 calc R U . . .
H5B H -0.1669 1.2975 0.5060 0.039 Uiso 1 1 calc R U . . .
H5C H -0.2240 1.1745 0.4542 0.039 Uiso 1 1 calc R U . . .
C6 C 0.15821(9) 1.17981(14) 0.46700(14) 0.0200(3) Uani 1 1 d . . . . .
C7 C 0.22870(9) 1.10184(14) 0.51932(13) 0.0199(3) Uani 1 1 d . . . . .
H7 H 0.2304 1.0526 0.5886 0.024 Uiso 1 1 calc R U . . .
C8 C 0.29673(9) 1.09388(14) 0.47317(13) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.3440 1.0397 0.5101 0.023 Uiso 1 1 calc R U . . .
C9 C 0.29434(9) 1.16595(13) 0.37295(13) 0.0179(3) Uani 1 1 d . . . . .
C10 C 0.22523(10) 1.24459(15) 0.31919(15) 0.0247(3) Uani 1 1 d . . . . .
H10 H 0.2239 1.2941 0.2503 0.030 Uiso 1 1 calc R U . . .
C11 C 0.15790(10) 1.25102(16) 0.36604(15) 0.0252(3) Uani 1 1 d . . . . .
H11 H 0.1107 1.3051 0.3285 0.030 Uiso 1 1 calc R U . . .
C12 C 0.43698(10) 1.07614(15) 0.38517(15) 0.0238(3) Uani 1 1 d . . . . .
H12A H 0.4156 0.9894 0.3857 0.036 Uiso 1 1 calc R U . . .
H12B H 0.4615 1.1066 0.4689 0.036 Uiso 1 1 calc R U . . .
H12C H 0.4812 1.0769 0.3455 0.036 Uiso 1 1 calc R U . . .
C13 C 0.33029(11) 1.11159(16) 0.18884(14) 0.0259(3) Uani 1 1 d . . . . .
H13A H 0.3101 1.0243 0.1899 0.039 Uiso 1 1 calc R U . . .
H13B H 0.3759 1.1132 0.1517 0.039 Uiso 1 1 calc R U . . .
H13C H 0.2826 1.1652 0.1416 0.039 Uiso 1 1 calc R U . . .
C14 C 0.40083(10) 1.29250(14) 0.31677(16) 0.0245(3) Uani 1 1 d . . . . .
H14A H 0.4459 1.2899 0.2787 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4250 1.3229 0.4006 0.037 Uiso 1 1 calc R U . . .
H14C H 0.3551 1.3500 0.2709 0.037 Uiso 1 1 calc R U . . .
C15 C 0.36506(10) 0.63316(16) 0.43469(15) 0.0257(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.0205(14) 3_576 ?
Pd1 C1 2.0206(14) . ?
Pd1 S1 2.3266(4) . ?
Pd1 S1 2.3267(4) 3_576 ?
S1 C6 1.7694(15) . ?
S2 O2 1.4351(12) . ?
S2 O3 1.4392(12) . ?
S2 O1 1.4413(12) . ?
S2 C15 1.8214(16) . ?
F1 C15 1.3289(19) . ?
F2 C15 1.3268(19) . ?
F3 C15 1.3363(19) . ?
N1 C1 1.3493(18) . ?
N1 C3 1.3844(19) . ?
N1 C5 1.458(2) . ?
N2 C1 1.3493(19) . ?
N2 C2 1.3824(19) . ?
N2 C4 1.455(2) . ?
N3 C12 1.4975(19) . ?
N3 C9 1.5004(18) . ?
N3 C13 1.505(2) . ?
N3 C14 1.5100(18) . ?
C2 C3 1.336(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.391(2) . ?
C6 C7 1.393(2) . ?
C7 C8 1.393(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(2) . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C1 Pd1 C1 180.00(9) 3_576 . ?
C1 Pd1 S1 91.93(4) 3_576 . ?
C1 Pd1 S1 88.07(4) . . ?
C1 Pd1 S1 88.07(4) 3_576 3_576 ?
C1 Pd1 S1 91.93(4) . 3_576 ?
S1 Pd1 S1 180.00(2) . 3_576 ?
C6 S1 Pd1 108.70(5) . . ?
O2 S2 O3 115.49(8) . . ?
O2 S2 O1 114.95(8) . . ?
O3 S2 O1 114.74(8) . . ?
O2 S2 C15 104.10(8) . . ?
O3 S2 C15 102.45(7) . . ?
O1 S2 C15 102.57(8) . . ?
C1 N1 C3 111.04(13) . . ?
C1 N1 C5 124.45(12) . . ?
C3 N1 C5 124.44(13) . . ?
C1 N2 C2 110.67(13) . . ?
C1 N2 C4 124.63(13) . . ?
C2 N2 C4 124.65(14) . . ?
C12 N3 C9 112.73(11) . . ?
C12 N3 C13 107.38(12) . . ?
C9 N3 C13 110.15(11) . . ?
C12 N3 C14 107.49(12) . . ?
C9 N3 C14 109.24(11) . . ?
C13 N3 C14 109.78(12) . . ?
N1 C1 N2 104.64(12) . . ?
N1 C1 Pd1 128.72(11) . . ?
N2 C1 Pd1 126.38(11) . . ?
C3 C2 N2 107.19(14) . . ?
C3 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
C2 C3 N1 106.43(13) . . ?
C2 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.54(13) . . ?
C11 C6 S1 120.35(12) . . ?
C7 C6 S1 122.08(12) . . ?
C8 C7 C6 121.96(14) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C7 118.94(14) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.40(13) . . ?
C8 C9 N3 122.00(13) . . ?
C10 C9 N3 117.59(13) . . ?
C9 C10 C11 119.90(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 121.25(14) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 C15 F1 107.75(14) . . ?
F2 C15 F3 107.49(14) . . ?
F1 C15 F3 107.40(13) . . ?
F2 C15 S2 112.37(11) . . ?
F1 C15 S2 110.36(11) . . ?
F3 C15 S2 111.25(12) . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1505259'

_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_publcif_datablock.id            {0e211a48-f2f0-46ad-951f-b720166924e4}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C74 H110 N14 Pd4 S6, 6(C F3 O3 S), 2(Cl) [+ solvent]'
_chemical_formula_sum            'C80 H110 Cl2 F18 N14 O18 Pd4 S12'
_chemical_formula_weight         2779.03

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'
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'
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'
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                   12.6916(6)
_cell_length_b                   15.6346(5)
_cell_length_c                   17.4360(9)
_cell_angle_alpha                101.276(4)
_cell_angle_beta                 107.340(5)
_cell_angle_gamma                97.781(4)
_cell_volume                     3168.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4942
_cell_measurement_theta_min      3.2120
_cell_measurement_theta_max      25.3650

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.882
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32182
_diffrn_reflns_av_unetI/netI     0.1675
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_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             13957
_reflns_number_gt                6175
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 Some spatially delocalized electron density (100 e) in the lattice were found
 but acceptable refinement results could not be obtained for these electron
 densities. The solvent contributions were then modeled using SQUEEZE in the
 Platon program suite. As the NMR spectrum for this compound showed no
 obvious presence of solvents, these electron densities were therefore
 considered as water molecules. Thus the number of water molecules in this
 compound are 10,corresponding to 5·10H2O (Z = 1). 
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1340P)²]
 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         13957
_refine_ls_number_parameters     739
_refine_ls_number_restraints     459
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2925
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.13644(6) -0.05034(4) 0.56678(5) 0.0532(3) Uani 1 1 d . . . . .
Pd2 Pd -0.00902(6) -0.15694(4) 0.46554(4) 0.0494(3) Uani 1 1 d . . . . .
S1 S 0.0598(2) -0.03491(15) 0.58597(15) 0.0570(6) Uani 1 1 d . . . . .
S2 S -0.1258(2) -0.19983(15) 0.53784(16) 0.0549(6) Uani 1 1 d . . . . .
S3 S 0.1374(2) -0.10167(15) 0.42128(15) 0.0552(6) Uani 1 1 d . . . . .
N1 N -0.3656(9) -0.1214(6) 0.5788(8) 0.080(3) Uani 1 1 d . . . . .
N2 N -0.3816(8) -0.0681(5) 0.4736(7) 0.073(3) Uani 1 1 d . . . . .
N3 N -0.0791(7) -0.3453(5) 0.3632(6) 0.065(2) Uani 1 1 d . . . . .
N4 N -0.1529(7) -0.2621(5) 0.2896(5) 0.061(2) Uani 1 1 d . . . . .
N6 N -0.5794(8) -0.4237(6) 0.3139(8) 0.095(3) Uani 1 1 d . . . . .
N7 N 0.0290(9) -0.3104(6) 0.0675(6) 0.080(3) Uani 1 1 d . . . . .
C1 C -0.3033(10) -0.0783(6) 0.5408(7) 0.066(3) Uani 1 1 d . . . . .
C2 C -0.3160(13) -0.1447(9) 0.6552(10) 0.109(5) Uani 1 1 d . . . . .
H2A H -0.3060 -0.0949 0.7015 0.164 Uiso 1 1 calc R U . . .
H2B H -0.2433 -0.1590 0.6574 0.164 Uiso 1 1 calc R U . . .
H2C H -0.3652 -0.1961 0.6585 0.164 Uiso 1 1 calc R U . . .
C3 C -0.4776(12) -0.1373(7) 0.5356(12) 0.101(5) Uani 1 1 d . . . . .
H3 H -0.5361 -0.1657 0.5502 0.122 Uiso 1 1 calc R U . . .
C4 C -0.4899(11) -0.1051(7) 0.4684(12) 0.101(5) Uani 1 1 d . . . . .
H4 H -0.5577 -0.1071 0.4265 0.122 Uiso 1 1 calc R U . . .
C5 C -0.3603(10) -0.0271(8) 0.4105(9) 0.091(4) Uani 1 1 d . . . . .
H5A H -0.2806 -0.0185 0.4175 0.136 Uiso 1 1 calc R U . . .
H5B H -0.3825 0.0302 0.4159 0.136 Uiso 1 1 calc R U . . .
H5C H -0.4036 -0.0654 0.3560 0.136 Uiso 1 1 calc R U . . .
C6 C -0.0827(9) -0.2619(6) 0.3658(7) 0.062(3) Uani 1 1 d . . . . .
C7 C -0.1832(10) -0.1846(8) 0.2611(7) 0.080(3) Uani 1 1 d . . . . .
H7A H -0.1331 -0.1310 0.2997 0.120 Uiso 1 1 calc R U . . .
H7B H -0.2604 -0.1826 0.2580 0.120 Uiso 1 1 calc R U . . .
H7C H -0.1764 -0.1886 0.2066 0.120 Uiso 1 1 calc R U . . .
C8 C -0.1904(10) -0.3501(8) 0.2429(9) 0.081(4) Uani 1 1 d . . . . .
H8 H -0.2411 -0.3697 0.1882 0.097 Uiso 1 1 calc R U . . .
C9 C -0.1437(11) -0.3996(8) 0.2876(9) 0.090(4) Uani 1 1 d . . . . .
H9 H -0.1524 -0.4618 0.2713 0.109 Uiso 1 1 calc R U . . .
C10 C -0.0100(10) -0.3775(6) 0.4318(8) 0.082(4) Uani 1 1 d . . . . .
H10A H -0.0502 -0.3838 0.4703 0.123 Uiso 1 1 calc R U . . .
H10B H 0.0609 -0.3351 0.4604 0.123 Uiso 1 1 calc R U . . .
H10C H 0.0047 -0.4348 0.4095 0.123 Uiso 1 1 calc R U . . .
C11 C 0.1253(8) -0.0819(7) 0.6662(6) 0.065(3) Uani 1 1 d . . . . .
C12 C 0.2026(9) -0.1344(8) 0.6579(7) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.2125 -0.1505 0.6061 0.088 Uiso 1 1 calc R U . . .
C13 C 0.2665(11) -0.1643(11) 0.7238(10) 0.108(5) Uani 1 1 d . . . . .
H13 H 0.3202 -0.1984 0.7172 0.129 Uiso 1 1 calc R U . . .
C14 C 0.2485(14) -0.1424(13) 0.7990(10) 0.120(6) Uani 1 1 d D . . . .
C15 C 0.1680(15) -0.0930(14) 0.8086(9) 0.138(7) Uani 1 1 d . . . . .
H15 H 0.1555 -0.0794 0.8597 0.165 Uiso 1 1 calc R U . . .
C16 C 0.1074(10) -0.0647(10) 0.7432(7) 0.088(4) Uani 1 1 d . . . . .
H16 H 0.0519 -0.0325 0.7496 0.106 Uiso 1 1 calc R U . . .
N5 N 0.3132(15) -0.1873(18) 0.8649(13) 0.170(7) Uani 0.675(15) 1 d D U P A 1
C17 C 0.260(2) -0.195(2) 0.9305(16) 0.164(6) Uani 0.675(15) 1 d D U P A 1
H17A H 0.1835 -0.2298 0.9045 0.245 Uiso 0.675(15) 1 calc R U P A 1
H17B H 0.2585 -0.1359 0.9599 0.245 Uiso 0.675(15) 1 calc R U P A 1
H17C H 0.3037 -0.2242 0.9693 0.245 Uiso 0.675(15) 1 calc R U P A 1
C18 C 0.4343(17) -0.138(2) 0.8957(19) 0.164(6) Uani 0.675(15) 1 d D U P A 1
H18A H 0.4614 -0.1391 0.8491 0.245 Uiso 0.675(15) 1 calc R U P A 1
H18B H 0.4800 -0.1667 0.9342 0.245 Uiso 0.675(15) 1 calc R U P A 1
H18C H 0.4396 -0.0768 0.9237 0.245 Uiso 0.675(15) 1 calc R U P A 1
C19 C 0.322(2) -0.282(2) 0.8315(17) 0.164(6) Uani 0.675(15) 1 d D U P A 1
H19A H 0.3514 -0.2843 0.7860 0.245 Uiso 0.675(15) 1 calc R U P A 1
H19B H 0.2476 -0.3205 0.8119 0.245 Uiso 0.675(15) 1 calc R U P A 1
H19C H 0.3720 -0.3018 0.8753 0.245 Uiso 0.675(15) 1 calc R U P A 1
N5A N 0.316(4) -0.151(3) 0.8862(18) 0.164(6) Uani 0.325(15) 1 d D U P A 2
C17A C 0.361(4) -0.064(3) 0.953(3) 0.164(6) Uani 0.325(15) 1 d D U P A 2
H17D H 0.4123 -0.0243 0.9377 0.245 Uiso 0.325(15) 1 calc R U P A 2
H17E H 0.4003 -0.0760 1.0052 0.245 Uiso 0.325(15) 1 calc R U P A 2
H17F H 0.2985 -0.0364 0.9581 0.245 Uiso 0.325(15) 1 calc R U P A 2
C18A C 0.403(5) -0.196(5) 0.863(4) 0.164(6) Uani 0.325(15) 1 d D U P A 2
H18D H 0.4586 -0.1528 0.8544 0.245 Uiso 0.325(15) 1 calc R U P A 2
H18E H 0.3669 -0.2425 0.8117 0.245 Uiso 0.325(15) 1 calc R U P A 2
H18F H 0.4406 -0.2224 0.9066 0.245 Uiso 0.325(15) 1 calc R U P A 2
C19A C 0.235(5) -0.229(4) 0.889(4) 0.164(6) Uani 0.325(15) 1 d D U P A 2
H19D H 0.1712 -0.2092 0.9011 0.245 Uiso 0.325(15) 1 calc R U P A 2
H19E H 0.2728 -0.2570 0.9311 0.245 Uiso 0.325(15) 1 calc R U P A 2
H19F H 0.2077 -0.2722 0.8351 0.245 Uiso 0.325(15) 1 calc R U P A 2
C20 C -0.2588(7) -0.2657(5) 0.4692(6) 0.051(2) Uani 1 1 d . . . . .
C21 C -0.3047(9) -0.3394(6) 0.4898(7) 0.067(3) Uani 1 1 d . . . . .
H21 H -0.2651 -0.3536 0.5389 0.080 Uiso 1 1 calc R U . . .
C22 C -0.4074(10) -0.3924(7) 0.4399(9) 0.082(4) Uani 1 1 d . . . . .
H22 H -0.4370 -0.4431 0.4542 0.098 Uiso 1 1 calc R U . . .
C23 C -0.4652(9) -0.3709(7) 0.3701(9) 0.075(3) Uani 1 1 d . . . . .
C24 C -0.4220(9) -0.2972(7) 0.3457(7) 0.066(3) Uani 1 1 d . . . . .
H24 H -0.4616 -0.2839 0.2961 0.079 Uiso 1 1 calc R U . . .
C25 C -0.3182(8) -0.2446(6) 0.3976(6) 0.058(2) Uani 1 1 d . . . . .
H25 H -0.2881 -0.1938 0.3837 0.069 Uiso 1 1 calc R U . . .
C26 C -0.6649(10) -0.3701(11) 0.3170(13) 0.144(7) Uani 1 1 d . . . . .
H26A H -0.7394 -0.4085 0.2929 0.216 Uiso 1 1 calc R U . . .
H26B H -0.6592 -0.3256 0.2858 0.216 Uiso 1 1 calc R U . . .
H26C H -0.6528 -0.3407 0.3742 0.216 Uiso 1 1 calc R U . . .
C27 C -0.5790(18) -0.4552(16) 0.2274(13) 0.210(12) Uani 1 1 d . . . . .
H27A H -0.5471 -0.4054 0.2101 0.315 Uiso 1 1 calc R U . . .
H27B H -0.6557 -0.4801 0.1904 0.315 Uiso 1 1 calc R U . . .
H27C H -0.5340 -0.5005 0.2256 0.315 Uiso 1 1 calc R U . . .
C28 C -0.6093(14) -0.5063(9) 0.3419(14) 0.174(10) Uani 1 1 d . . . . .
H28A H -0.6808 -0.5420 0.3033 0.261 Uiso 1 1 calc R U . . .
H28B H -0.6152 -0.4893 0.3968 0.261 Uiso 1 1 calc R U . . .
H28C H -0.5509 -0.5408 0.3437 0.261 Uiso 1 1 calc R U . . .
C29 C 0.1115(8) -0.1585(6) 0.3171(6) 0.058(3) Uani 1 1 d . . . . .
C30 C 0.1128(7) -0.2495(6) 0.2984(6) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.1335 -0.2778 0.3419 0.065 Uiso 1 1 calc R U . . .
C31 C 0.0846(9) -0.2982(7) 0.2183(7) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.0800 -0.3602 0.2060 0.082 Uiso 1 1 calc R U . . .
C32 C 0.0628(9) -0.2533(7) 0.1553(6) 0.065(3) Uani 1 1 d . . . . .
C33 C 0.0698(10) -0.1652(7) 0.1726(7) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.0591 -0.1358 0.1296 0.096 Uiso 1 1 calc R U . . .
C34 C 0.0924(9) -0.1168(6) 0.2530(7) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.0948 -0.0551 0.2640 0.081 Uiso 1 1 calc R U . . .
C35 C 0.1185(14) -0.3665(12) 0.0605(10) 0.140(6) Uani 1 1 d . . . . .
H35A H 0.1030 -0.3958 0.0027 0.210 Uiso 1 1 calc R U . . .
H35B H 0.1158 -0.4110 0.0920 0.210 Uiso 1 1 calc R U . . .
H35C H 0.1928 -0.3279 0.0824 0.210 Uiso 1 1 calc R U . . .
C36 C -0.0783(15) -0.3710(14) 0.0461(11) 0.172(9) Uani 1 1 d . . . . .
H36A H -0.0693 -0.4147 0.0789 0.258 Uiso 1 1 calc R U . . .
H36B H -0.1040 -0.4012 -0.0124 0.258 Uiso 1 1 calc R U . . .
H36C H -0.1334 -0.3377 0.0575 0.258 Uiso 1 1 calc R U . . .
C37 C 0.029(2) -0.2557(12) 0.0101(10) 0.196(11) Uani 1 1 d . . . . .
H37A H 0.0431 -0.2886 -0.0377 0.294 Uiso 1 1 calc R U . . .
H37B H 0.0874 -0.2022 0.0371 0.294 Uiso 1 1 calc R U . . .
H37C H -0.0439 -0.2392 -0.0076 0.294 Uiso 1 1 calc R U . . .
S5 S 0.0421(3) 0.4353(2) 0.2127(2) 0.0916(10) Uani 1 1 d . . . . .
O4 O -0.0754(9) 0.4137(8) 0.1621(7) 0.143(4) Uani 1 1 d . . . . .
O5 O 0.1112(8) 0.4438(6) 0.1673(5) 0.120(4) Uani 1 1 d . . . . .
O6 O 0.0759(10) 0.5107(7) 0.2862(8) 0.146(4) Uani 1 1 d . . . . .
C39 C 0.0575(14) 0.3440(10) 0.2599(12) 0.111(5) Uani 1 1 d . . . . .
F4 F -0.0045(11) 0.3368(9) 0.3056(8) 0.195(6) Uani 1 1 d . . . . .
F5 F 0.1633(8) 0.3505(8) 0.3079(8) 0.178(5) Uani 1 1 d . . . . .
F6 F 0.0337(9) 0.2667(6) 0.2012(8) 0.163(4) Uani 1 1 d . . . . .
S4 S 0.3654(4) 0.6596(3) 0.5792(4) 0.1242(17) Uani 1 1 d D . . . .
O1 O 0.4284(9) 0.7128(11) 0.6596(9) 0.180(6) Uani 1 1 d D . . . .
O2 O 0.4288(9) 0.6046(7) 0.5479(9) 0.155(5) Uani 1 1 d D . . . .
O3 O 0.2974(9) 0.7028(8) 0.5203(9) 0.166(6) Uani 1 1 d D . . . .
C38 C 0.2605(13) 0.5865(9) 0.5930(7) 0.175(3) Uani 1 1 d D . . . .
F1 F 0.3024(8) 0.5407(6) 0.6490(7) 0.175(3) Uani 1 1 d D . . . .
F2 F 0.1883(8) 0.6296(6) 0.6184(7) 0.175(3) Uani 1 1 d D . . . .
F3 F 0.1996(8) 0.5247(7) 0.5220(7) 0.175(3) Uani 1 1 d D . . . .
S6 S 0.5433(11) 0.1661(9) 0.8369(7) 0.163(4) Uani 0.558(11) 1 d D U P B 1
O7 O 0.4340(16) 0.146(2) 0.7727(15) 0.198(12) Uani 0.558(11) 1 d D U P B 1
O8 O 0.520(2) 0.148(3) 0.9057(14) 0.268(14) Uani 0.558(11) 1 d D U P B 1
O9 O 0.625(3) 0.2418(16) 0.840(2) 0.255(13) Uani 0.558(11) 1 d D U P B 1
C40 C 0.6070(18) 0.0802(17) 0.8049(14) 0.140(7) Uani 0.558(11) 1 d D U P B 1
F7 F 0.7073(16) 0.087(2) 0.8613(14) 0.196(9) Uani 0.558(11) 1 d D U P B 1
F8 F 0.535(3) 0.0026(16) 0.791(2) 0.240(11) Uani 0.558(11) 1 d D U P B 1
F9 F 0.6192(17) 0.0754(19) 0.7299(11) 0.198(9) Uani 0.558(11) 1 d D U P B 1
S6A S 0.6053(12) 0.1495(10) 0.8104(8) 0.155(5) Uani 0.442(11) 1 d D U P B 2
O7A O 0.491(2) 0.164(2) 0.780(2) 0.196(12) Uani 0.442(11) 1 d D U P B 2
O8A O 0.639(3) 0.155(3) 0.7422(17) 0.232(15) Uani 0.442(11) 1 d D U P B 2
O9A O 0.673(3) 0.198(2) 0.8933(13) 0.205(13) Uani 0.442(11) 1 d D U P B 2
C40A C 0.598(3) 0.0404(18) 0.8164(17) 0.181(9) Uani 0.442(11) 1 d D U P B 2
F7A F 0.525(3) -0.0164(19) 0.7467(18) 0.206(13) Uani 0.442(11) 1 d D U P B 2
F8A F 0.699(3) 0.019(2) 0.829(3) 0.284(15) Uani 0.442(11) 1 d D U P B 2
F9A F 0.569(3) 0.026(2) 0.8821(18) 0.264(14) Uani 0.442(11) 1 d D U P B 2
Cl1A Cl 0.0000 0.0000 0.0000 0.342(10) Uani 0.8 2 d S . P C 1
Cl1B Cl 0.087(4) -0.057(2) -0.004(2) 0.342(10) Uani 0.3 1 d . . P D 2
Cl1C Cl 0.086(6) 0.051(4) 0.135(3) 0.342(10) Uani 0.2 1 d . . P E 3
Cl1D Cl -0.271(12) -0.190(7) 0.026(6) 0.342(10) Uani 0.1 1 d . . P F 4


_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 1.995(11) . ?
Pd1 S2 2.324(2) . ?
Pd1 S3 2.347(2) 2_556 ?
Pd1 S1 2.383(3) . ?
Pd1 Pd2 3.1289(9) . ?
Pd2 C6 2.023(10) . ?
Pd2 S2 2.326(2) . ?
Pd2 S3 2.341(2) . ?
Pd2 S1 2.388(2) . ?
S1 C11 1.750(12) . ?
S2 C20 1.785(9) . ?
S3 C29 1.769(10) . ?
S3 Pd1 2.347(2) 2_556 ?
N1 C1 1.364(13) . ?
N1 C3 1.358(17) . ?
N1 C2 1.433(18) . ?
N2 C1 1.346(14) . ?
N2 C4 1.386(14) . ?
N2 C5 1.449(16) . ?
N3 C6 1.303(12) . ?
N3 C9 1.365(14) . ?
N3 C10 1.477(15) . ?
N4 C6 1.360(13) . ?
N4 C8 1.391(13) . ?
N4 C7 1.453(14) . ?
N6 C26 1.464(16) . ?
N6 C23 1.502(14) . ?
N6 C27 1.49(2) . ?
N6 C28 1.508(17) . ?
N7 C37 1.437(19) . ?
N7 C36 1.450(17) . ?
N7 C32 1.515(13) . ?
N7 C35 1.543(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.34(2) . ?
C3 H3 0.9400 . ?
C4 H4 0.9400 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.281(17) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.383(15) . ?
C11 C16 1.407(14) . ?
C12 C13 1.397(17) . ?
C12 H12 0.9400 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9400 . ?
C14 C15 1.39(2) . ?
C14 N5A 1.55(2) . ?
C14 N5 1.55(2) . ?
C15 C16 1.36(2) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
N5 C18 1.506(15) . ?
N5 C17 1.508(15) . ?
N5 C19 1.512(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
N5A C18A 1.510(15) . ?
N5A C17A 1.510(15) . ?
N5A C19A 1.511(15) . ?
C17A H17D 0.9700 . ?
C17A H17E 0.9700 . ?
C17A H17F 0.9700 . ?
C18A H18D 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20 C21 1.378(12) . ?
C20 C25 1.380(14) . ?
C21 C22 1.376(14) . ?
C21 H21 0.9400 . ?
C22 C23 1.352(16) . ?
C22 H22 0.9400 . ?
C23 C24 1.404(15) . ?
C24 C25 1.391(13) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.379(14) . ?
C29 C30 1.399(12) . ?
C30 C31 1.369(13) . ?
C30 H30 0.9400 . ?
C31 C32 1.397(15) . ?
C31 H31 0.9400 . ?
C32 C33 1.336(14) . ?
C33 C34 1.380(14) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
S5 O5 1.356(8) . ?
S5 O4 1.442(10) . ?
S5 O6 1.469(10) . ?
S5 C39 1.788(17) . ?
C39 F4 1.284(18) . ?
C39 F5 1.332(17) . ?
C39 F6 1.354(17) . ?
S4 O2 1.396(10) . ?
S4 O1 1.411(13) . ?
S4 O3 1.468(11) . ?
S4 C38 1.739(19) . ?
C38 F2 1.335(10) . ?
C38 F1 1.348(10) . ?
C38 F3 1.351(10) . ?
S6 O8 1.385(17) . ?
S6 O9 1.446(17) . ?
S6 O7 1.448(17) . ?
S6 C40 1.74(2) . ?
C40 F7 1.332(18) . ?
C40 F8 1.346(19) . ?
C40 F9 1.351(19) . ?
S6A O8A 1.390(18) . ?
S6A O9A 1.435(16) . ?
S6A O7A 1.456(19) . ?
S6A C40A 1.72(2) . ?
C40A F8A 1.34(2) . ?
C40A F7A 1.344(19) . ?
C40A F9A 1.35(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
C1 Pd1 S2 93.1(3) . . ?
C1 Pd1 S3 90.8(3) . 2_556 ?
S2 Pd1 S3 171.19(9) . 2_556 ?
C1 Pd1 S1 172.7(3) . . ?
S2 Pd1 S1 80.38(8) . . ?
S3 Pd1 S1 95.21(8) 2_556 . ?
C1 Pd1 Pd2 123.8(3) . . ?
S2 Pd1 Pd2 47.74(6) . . ?
S3 Pd1 Pd2 123.86(6) 2_556 . ?
S1 Pd1 Pd2 49.08(6) . . ?
C6 Pd2 S2 94.4(3) . . ?
C6 Pd2 S3 96.0(3) . . ?
S2 Pd2 S3 167.65(10) . . ?
C6 Pd2 S1 174.1(3) . . ?
S2 Pd2 S1 80.25(8) . . ?
S3 Pd2 S1 89.59(8) . . ?
C6 Pd2 Pd1 125.3(3) . . ?
S2 Pd2 Pd1 47.68(6) . . ?
S3 Pd2 Pd1 128.46(6) . . ?
S1 Pd2 Pd1 48.96(6) . . ?
C11 S1 Pd1 110.2(3) . . ?
C11 S1 Pd2 104.3(3) . . ?
Pd1 S1 Pd2 81.96(8) . . ?
C20 S2 Pd1 109.9(3) . . ?
C20 S2 Pd2 111.6(3) . . ?
Pd1 S2 Pd2 84.58(8) . . ?
C29 S3 Pd2 109.6(3) . . ?
C29 S3 Pd1 111.0(3) . 2_556 ?
Pd2 S3 Pd1 105.61(9) . 2_556 ?
C1 N1 C3 111.2(12) . . ?
C1 N1 C2 122.9(11) . . ?
C3 N1 C2 125.9(11) . . ?
C1 N2 C4 111.9(12) . . ?
C1 N2 C5 126.3(9) . . ?
C4 N2 C5 121.8(13) . . ?
C6 N3 C9 111.5(11) . . ?
C6 N3 C10 124.8(9) . . ?
C9 N3 C10 123.7(10) . . ?
C6 N4 C8 107.9(10) . . ?
C6 N4 C7 126.5(9) . . ?
C8 N4 C7 125.6(11) . . ?
C26 N6 C23 109.9(10) . . ?
C26 N6 C27 111.6(16) . . ?
C23 N6 C27 110.7(11) . . ?
C26 N6 C28 108.3(13) . . ?
C23 N6 C28 109.9(11) . . ?
C27 N6 C28 106.3(15) . . ?
C37 N7 C36 112.8(15) . . ?
C37 N7 C32 110.7(10) . . ?
C36 N7 C32 110.3(10) . . ?
C37 N7 C35 105.0(14) . . ?
C36 N7 C35 108.1(13) . . ?
C32 N7 C35 109.7(10) . . ?
N2 C1 N1 103.5(10) . . ?
N2 C1 Pd1 126.4(8) . . ?
N1 C1 Pd1 129.7(10) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.9(11) . . ?
C4 C3 H3 126.0 . . ?
N1 C3 H3 126.0 . . ?
C3 C4 N2 105.5(14) . . ?
C3 C4 H4 127.2 . . ?
N2 C4 H4 127.2 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 105.3(9) . . ?
N3 C6 Pd2 126.6(9) . . ?
N4 C6 Pd2 127.9(7) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N4 107.9(12) . . ?
C9 C8 H8 126.0 . . ?
N4 C8 H8 126.0 . . ?
C8 C9 N3 107.4(11) . . ?
C8 C9 H9 126.3 . . ?
N3 C9 H9 126.3 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 116.8(11) . . ?
C12 C11 S1 120.7(8) . . ?
C16 C11 S1 122.4(10) . . ?
C11 C12 C13 122.4(12) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 118.2(15) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 121.0(14) . . ?
C13 C14 N5A 131(3) . . ?
C15 C14 N5A 107(2) . . ?
C13 C14 N5 114.2(19) . . ?
C15 C14 N5 124.3(18) . . ?
C16 C15 C14 119.3(15) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 122.2(14) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
C18 N5 C17 116(2) . . ?
C18 N5 C19 103(2) . . ?
C17 N5 C19 103(2) . . ?
C18 N5 C14 106.0(17) . . ?
C17 N5 C14 113.4(18) . . ?
C19 N5 C14 115.1(19) . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18A N5A C17A 116(4) . . ?
C18A N5A C19A 101(5) . . ?
C17A N5A C19A 125(5) . . ?
C18A N5A C14 98(3) . . ?
C17A N5A C14 116(3) . . ?
C19A N5A C14 97(3) . . ?
N5A C17A H17D 109.5 . . ?
N5A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N5A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N5A C18A H18D 109.5 . . ?
N5A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N5A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N5A C19A H19D 109.5 . . ?
N5A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
N5A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 C25 119.0(9) . . ?
C21 C20 S2 118.4(8) . . ?
C25 C20 S2 122.5(7) . . ?
C20 C21 C22 121.2(11) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.3(11) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.8(10) . . ?
C22 C23 N6 122.5(11) . . ?
C24 C23 N6 115.7(11) . . ?
C25 C24 C23 117.5(10) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C20 C25 C24 121.0(9) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 117.9(9) . . ?
C34 C29 S3 123.0(7) . . ?
C30 C29 S3 119.1(8) . . ?
C31 C30 C29 121.5(10) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 118.1(9) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 121.1(10) . . ?
C33 C32 N7 122.8(10) . . ?
C31 C32 N7 116.1(9) . . ?
C32 C33 C34 120.8(10) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.3(9) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 H36A 109.5 . . ?
N7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 S5 O4 112.2(7) . . ?
O5 S5 O6 111.0(6) . . ?
O4 S5 O6 116.4(7) . . ?
O5 S5 C39 112.2(8) . . ?
O4 S5 C39 103.2(8) . . ?
O6 S5 C39 101.1(8) . . ?
F4 C39 F5 106.7(16) . . ?
F4 C39 F6 109.5(14) . . ?
F5 C39 F6 104.7(14) . . ?
F4 C39 S5 113.1(12) . . ?
F5 C39 S5 112.2(11) . . ?
F6 C39 S5 110.3(13) . . ?
O2 S4 O1 111.3(9) . . ?
O2 S4 O3 115.5(9) . . ?
O1 S4 O3 117.5(9) . . ?
O2 S4 C38 104.5(6) . . ?
O1 S4 C38 104.9(7) . . ?
O3 S4 C38 101.0(6) . . ?
F2 C38 F1 107.7(10) . . ?
F2 C38 F3 107.1(10) . . ?
F1 C38 F3 106.0(10) . . ?
F2 C38 S4 111.4(10) . . ?
F1 C38 S4 112.6(10) . . ?
F3 C38 S4 111.9(10) . . ?
O8 S6 O9 123.8(19) . . ?
O8 S6 O7 104.6(17) . . ?
O9 S6 O7 117.8(19) . . ?
O8 S6 C40 104.7(15) . . ?
O9 S6 C40 99.5(15) . . ?
O7 S6 C40 103.6(13) . . ?
F7 C40 F8 113(2) . . ?
F7 C40 F9 109.3(19) . . ?
F8 C40 F9 102(2) . . ?
F7 C40 S6 110.4(18) . . ?
F8 C40 S6 107.5(19) . . ?
F9 C40 S6 114.6(19) . . ?
O8A S6A O9A 122.4(19) . . ?
O8A S6A O7A 100.1(19) . . ?
O9A S6A O7A 117(2) . . ?
O8A S6A C40A 106.2(18) . . ?
O9A S6A C40A 102.7(15) . . ?
O7A S6A C40A 108.0(16) . . ?
F8A C40A F7A 108(2) . . ?
F8A C40A F9A 105(2) . . ?
F7A C40A F9A 109(2) . . ?
F8A C40A S6A 111(2) . . ?
F7A C40A S6A 112(2) . . ?
F9A C40A S6A 113(2) . . ?

_refine_diff_density_max         1.961
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-2


