#------------------------------------------------------------------------------
#$Date: 2018-08-12 05:30:54 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/24/7002474.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002474
loop_
_publ_author_name
'Grant, Gregory J.'
'Benefield, Desirée A.'
'VanDerveer, Donald G.'
_publ_section_title
;
 Thiacrown PtII complexes with group 15 donor ligands:
 pentacoordination in Pt(II) complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8605
_journal_page_last               8615
_journal_paper_doi               10.1039/b909875e
_journal_year                    2009
_chemical_formula_moiety         'C32 H36 Pd S3 As2, C3 H6 O, 2(F6 P)'
_chemical_formula_sum            'C35 H42 As2 F12 O P2 Pd S3'
_chemical_formula_weight         1121.05
_chemical_name_common            (Pd(9S3)(dpae))(PF6)2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.76(3)
_cell_angle_beta                 99.61(3)
_cell_angle_gamma                110.85(3)
_cell_formula_units_Z            2
_cell_length_a                   11.087(2)
_cell_length_b                   14.193(3)
_cell_length_c                   16.251(3)
_cell_measurement_reflns_used    6758
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      26.3697
_cell_measurement_theta_min      2.8940
_cell_volume                     2145.3(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_diffrn_ambient_temperature      161(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 27.5231
2theta: -0.2099
scan:
Number of images: 260
Slice: -40.0000 - 90.0000
Image width: 0.5000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 27.5231
2theta: -0.2099

;
_diffrn_measurement_device
;
Rigaku AFC8S Mercury CCD
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_method       omega
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16481
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_correction_T_min  0.4426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R., (1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+5.3028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6606
_reflns_number_total             7603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B909875E.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        2145.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58509(3) 0.83780(3) 0.18715(2) 0.02221(10) Uani 1 1 d . . .
S1 S 0.52905(11) 0.63243(9) 0.07387(7) 0.0275(2) Uani 1 1 d . . .
C2 C 0.5256(5) 0.6595(4) -0.0277(3) 0.0343(10) Uani 1 1 d . . .
H2A H 0.6179 0.6948 -0.0266 0.041 Uiso 1 1 calc R . .
H2B H 0.4817 0.5895 -0.0801 0.041 Uiso 1 1 calc R . .
C3 C 0.4560(5) 0.7299(4) -0.0423(3) 0.0367(11) Uani 1 1 d . . .
H3A H 0.3598 0.6881 -0.0565 0.044 Uiso 1 1 calc R . .
H3B H 0.4704 0.7438 -0.0948 0.044 Uiso 1 1 calc R . .
S4 S 0.51211(12) 0.86330(10) 0.05455(7) 0.0317(3) Uani 1 1 d . . .
C5 C 0.3494(5) 0.8624(5) 0.0629(4) 0.0450(13) Uani 1 1 d . . .
H5A H 0.3670 0.9331 0.1080 0.054 Uiso 1 1 calc R . .
H5B H 0.2979 0.8538 0.0051 0.054 Uiso 1 1 calc R . .
C6 C 0.2634(5) 0.7733(5) 0.0879(4) 0.0449(13) Uani 1 1 d . . .
H6A H 0.2255 0.7034 0.0358 0.054 Uiso 1 1 calc R . .
H6B H 0.1892 0.7879 0.1015 0.054 Uiso 1 1 calc R . .
S7 S 0.35741(11) 0.76297(10) 0.18640(8) 0.0327(3) Uani 1 1 d . . .
C8 C 0.3084(5) 0.6150(4) 0.1430(3) 0.0372(11) Uani 1 1 d . . .
H8A H 0.3471 0.6001 0.1920 0.045 Uiso 1 1 calc R . .
H8B H 0.2112 0.5771 0.1269 0.045 Uiso 1 1 calc R . .
C9 C 0.3490(5) 0.5653(4) 0.0610(3) 0.0348(10) Uani 1 1 d . . .
H9A H 0.2976 0.5679 0.0087 0.042 Uiso 1 1 calc R . .
H9B H 0.3239 0.4888 0.0484 0.042 Uiso 1 1 calc R . .
As1 As 0.67521(4) 0.83606(3) 0.33026(3) 0.02231(12) Uani 1 1 d . . .
As2 As 0.81711(4) 0.94653(4) 0.21072(3) 0.02411(12) Uani 1 1 d . . .
C10 C 0.8631(4) 0.8589(4) 0.3441(3) 0.0299(10) Uani 1 1 d . . .
H10A H 0.9090 0.8757 0.4062 0.036 Uiso 1 1 calc R . .
H10B H 0.8645 0.7926 0.3047 0.036 Uiso 1 1 calc R . .
C11 C 0.9350(4) 0.9536(4) 0.3195(3) 0.0305(10) Uani 1 1 d . . .
H11A H 1.0160 0.9508 0.3078 0.037 Uiso 1 1 calc R . .
H11B H 0.9615 1.0227 0.3703 0.037 Uiso 1 1 calc R . .
C12 C 0.6813(4) 0.9550(3) 0.4322(3) 0.0237(8) Uani 1 1 d . . .
C13 C 0.6353(5) 1.0273(4) 0.4135(3) 0.0284(9) Uani 1 1 d . . .
H13 H 0.5980 1.0153 0.3513 0.034 Uiso 1 1 calc R . .
C14 C 0.6439(5) 1.1174(4) 0.4858(3) 0.0366(11) Uani 1 1 d . . .
H14 H 0.6125 1.1680 0.4735 0.044 Uiso 1 1 calc R . .
C15 C 0.6972(5) 1.1345(4) 0.5753(3) 0.0373(11) Uani 1 1 d . . .
H15 H 0.7049 1.1977 0.6250 0.045 Uiso 1 1 calc R . .
C16 C 0.7396(5) 1.0605(4) 0.5932(3) 0.0383(11) Uani 1 1 d . . .
H16 H 0.7735 1.0713 0.6555 0.046 Uiso 1 1 calc R . .
C17 C 0.7337(5) 0.9709(4) 0.5224(3) 0.0310(10) Uani 1 1 d . . .
H17 H 0.7651 0.9207 0.5352 0.037 Uiso 1 1 calc R . .
C18 C 0.5852(4) 0.7001(4) 0.3428(3) 0.0277(9) Uani 1 1 d . . .
C19 C 0.5077(5) 0.6957(4) 0.4018(4) 0.0417(12) Uani 1 1 d . . .
H19 H 0.5018 0.7613 0.4381 0.050 Uiso 1 1 calc R . .
C20 C 0.4388(7) 0.5965(5) 0.4083(5) 0.0581(17) Uani 1 1 d . . .
H20 H 0.3862 0.5935 0.4495 0.070 Uiso 1 1 calc R . .
C21 C 0.4465(6) 0.5018(5) 0.3547(4) 0.0537(15) Uani 1 1 d . . .
H21 H 0.3984 0.4329 0.3584 0.064 Uiso 1 1 calc R . .
C22 C 0.5240(6) 0.5064(4) 0.2957(4) 0.0425(12) Uani 1 1 d . . .
H22 H 0.5286 0.4405 0.2586 0.051 Uiso 1 1 calc R . .
C23 C 0.5945(5) 0.6057(4) 0.2901(3) 0.0339(10) Uani 1 1 d . . .
H23 H 0.6492 0.6091 0.2501 0.041 Uiso 1 1 calc R . .
C24 C 0.8669(4) 0.8780(4) 0.1069(3) 0.0253(9) Uani 1 1 d . . .
C25 C 0.8963(4) 0.7898(4) 0.1021(3) 0.0296(10) Uani 1 1 d . . .
H25 H 0.9027 0.7694 0.1530 0.036 Uiso 1 1 calc R . .
C26 C 0.9167(5) 0.7308(4) 0.0232(3) 0.0338(10) Uani 1 1 d . . .
H26 H 0.9375 0.6696 0.0195 0.041 Uiso 1 1 calc R . .
C27 C 0.9069(5) 0.7609(4) -0.0499(3) 0.0394(12) Uani 1 1 d . . .
H27 H 0.9212 0.7206 -0.1044 0.047 Uiso 1 1 calc R . .
C28 C 0.8767(6) 0.8485(5) -0.0448(4) 0.0444(13) Uani 1 1 d . . .
H28 H 0.8695 0.8684 -0.0959 0.053 Uiso 1 1 calc R . .
C29 C 0.8566(5) 0.9079(4) 0.0335(3) 0.0341(10) Uani 1 1 d . . .
H29 H 0.8359 0.9689 0.0370 0.041 Uiso 1 1 calc R . .
C30 C 0.8704(5) 1.0976(4) 0.2289(3) 0.0286(9) Uani 1 1 d . . .
C31 C 1.0077(5) 1.1643(4) 0.2489(3) 0.0340(10) Uani 1 1 d . . .
H31 H 1.0723 1.1337 0.2496 0.041 Uiso 1 1 calc R . .
C32 C 1.0504(5) 1.2760(4) 0.2679(3) 0.0406(12) Uani 1 1 d . . .
H32 H 1.1450 1.3228 0.2814 0.049 Uiso 1 1 calc R . .
C33 C 0.9580(6) 1.3198(4) 0.2674(4) 0.0454(13) Uani 1 1 d . . .
H33 H 0.9886 1.3971 0.2810 0.054 Uiso 1 1 calc R . .
C34 C 0.8213(6) 1.2534(5) 0.2474(4) 0.0472(13) Uani 1 1 d . . .
H34 H 0.7574 1.2846 0.2465 0.057 Uiso 1 1 calc R . .
C35 C 0.7763(5) 1.1417(4) 0.2285(3) 0.0360(11) Uani 1 1 d . . .
H35 H 0.6817 1.0954 0.2154 0.043 Uiso 1 1 calc R . .
P1 P 0.93956(12) 0.56511(10) 0.19970(8) 0.0306(3) Uani 1 1 d . . .
F1 F 1.0744(3) 0.5601(3) 0.2452(2) 0.0486(8) Uani 1 1 d . . .
F2 F 0.8048(3) 0.5715(3) 0.1534(2) 0.0447(7) Uani 1 1 d . . .
F3 F 0.8833(5) 0.4415(4) 0.1315(3) 0.108(2) Uani 1 1 d . . .
F4 F 0.8744(5) 0.5261(6) 0.2672(4) 0.115(2) Uani 1 1 d . . .
F5 F 1.0018(5) 0.5998(7) 0.1295(5) 0.147(3) Uani 1 1 d . . .
F6 F 0.9921(6) 0.6865(4) 0.2672(4) 0.154(3) Uani 1 1 d . . .
P2 P 0.39113(15) 0.15029(13) 0.26042(9) 0.0415(3) Uani 1 1 d . . .
F7 F 0.3351(4) 0.2356(3) 0.2505(3) 0.0683(11) Uani 1 1 d . . .
F8 F 0.4423(5) 0.0612(4) 0.2681(3) 0.0903(15) Uani 1 1 d . . .
F9 F 0.4369(8) 0.1386(5) 0.1745(4) 0.133(3) Uani 1 1 d . . .
F10 F 0.2517(5) 0.0536(4) 0.1994(6) 0.143(3) Uani 1 1 d . . .
F11 F 0.5317(6) 0.2463(5) 0.3205(6) 0.184(4) Uani 1 1 d . . .
F12 F 0.3489(12) 0.1607(8) 0.3464(5) 0.192(5) Uani 1 1 d . . .
O1 O 0.8954(10) 0.7844(5) 0.5146(4) 0.126(3) Uani 1 1 d . . .
C36 C 1.0359(11) 0.6959(12) 0.5022(6) 0.142(5) Uani 1 1 d . . .
H36A H 1.0767 0.7367 0.4691 0.213 Uiso 1 1 calc R . .
H36B H 1.0193 0.6201 0.4722 0.213 Uiso 1 1 calc R . .
H36C H 1.0963 0.7277 0.5637 0.213 Uiso 1 1 calc R . .
C37 C 0.9067(9) 0.7012(6) 0.5046(4) 0.069(2) Uani 1 1 d . . .
C38 C 0.7981(10) 0.5988(8) 0.4910(6) 0.106(3) Uani 1 1 d . . .
H38A H 0.7215 0.6114 0.5017 0.160 Uiso 1 1 calc R . .
H38B H 0.8285 0.5712 0.5330 0.160 Uiso 1 1 calc R . .
H38C H 0.7719 0.5456 0.4293 0.160 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
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
S4 Pd1 S7 89.39(5) . . ?
S4 Pd1 As2 92.40(5) . . ?
S7 Pd1 As2 168.26(3) . . ?
S4 Pd1 As1 172.96(3) . . ?
S7 Pd1 As1 94.00(5) . . ?
As2 Pd1 As1 83.05(4) . . ?
S4 Pd1 S1 86.57(5) . . ?
S7 Pd1 S1 86.22(6) . . ?
As2 Pd1 S1 105.46(5) . . ?
As1 Pd1 S1 99.80(4) . . ?
C2 S1 C9 102.5(2) . . ?
C2 S1 Pd1 95.74(16) . . ?
C9 S1 Pd1 98.56(16) . . ?
C3 C2 S1 117.7(3) . . ?
C3 C2 H2A 107.9 . . ?
S1 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
S1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C2 C3 S4 115.7(3) . . ?
C2 C3 H3A 108.4 . . ?
S4 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
S4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C5 S4 C3 101.5(2) . . ?
C5 S4 Pd1 99.83(19) . . ?
C3 S4 Pd1 105.85(16) . . ?
C6 C5 S4 115.3(4) . . ?
C6 C5 H5A 108.4 . . ?
S4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
S4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 S7 113.7(4) . . ?
C5 C6 H6A 108.8 . . ?
S7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
S7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 S7 C6 101.7(3) . . ?
C8 S7 Pd1 103.07(16) . . ?
C6 S7 Pd1 103.46(19) . . ?
C9 C8 S7 116.9(4) . . ?
C9 C8 H8A 108.1 . . ?
S7 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
S7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C8 C9 S1 115.3(3) . . ?
C8 C9 H9A 108.4 . . ?
S1 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
S1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C12 As1 C18 108.11(18) . . ?
C12 As1 C10 106.62(19) . . ?
C18 As1 C10 105.83(19) . . ?
C12 As1 Pd1 112.20(13) . . ?
C18 As1 Pd1 115.82(13) . . ?
C10 As1 Pd1 107.68(13) . . ?
C30 As2 C24 106.94(19) . . ?
C30 As2 C11 105.04(19) . . ?
C24 As2 C11 107.05(19) . . ?
C30 As2 Pd1 117.27(14) . . ?
C24 As2 Pd1 109.22(13) . . ?
C11 As2 Pd1 110.78(15) . . ?
C11 C10 As1 109.1(3) . . ?
C11 C10 H10A 109.9 . . ?
As1 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
As1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 As2 111.3(3) . . ?
C10 C11 H11A 109.4 . . ?
As2 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
As2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C17 120.7(4) . . ?
C13 C12 As1 117.7(3) . . ?
C17 C12 As1 121.6(3) . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 118.9(4) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
C23 C18 C19 120.4(4) . . ?
C23 C18 As1 119.4(4) . . ?
C19 C18 As1 120.2(3) . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C18 C23 C22 119.4(5) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C29 120.7(4) . . ?
C25 C24 As2 118.7(3) . . ?
C29 C24 As2 120.2(3) . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C24 C29 H29 120.4 . . ?
C31 C30 C35 120.8(4) . . ?
C31 C30 As2 117.8(4) . . ?
C35 C30 As2 121.2(4) . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 119.1(5) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
F6 P1 F5 92.0(5) . . ?
F6 P1 F4 90.0(4) . . ?
F5 P1 F4 177.9(4) . . ?
F6 P1 F3 178.8(4) . . ?
F5 P1 F3 88.8(4) . . ?
F4 P1 F3 89.2(4) . . ?
F6 P1 F1 91.7(2) . . ?
F5 P1 F1 90.8(2) . . ?
F4 P1 F1 89.6(2) . . ?
F3 P1 F1 89.2(2) . . ?
F6 P1 F2 87.9(2) . . ?
F5 P1 F2 88.5(2) . . ?
F4 P1 F2 91.1(2) . . ?
F3 P1 F2 91.2(2) . . ?
F1 P1 F2 179.20(19) . . ?
F12 P2 F10 91.6(6) . . ?
F12 P2 F11 89.1(6) . . ?
F10 P2 F11 179.2(4) . . ?
F12 P2 F9 178.3(4) . . ?
F10 P2 F9 89.1(4) . . ?
F11 P2 F9 90.2(5) . . ?
F12 P2 F7 88.2(3) . . ?
F10 P2 F7 90.2(2) . . ?
F11 P2 F7 90.3(3) . . ?
F9 P2 F7 93.4(3) . . ?
F12 P2 F8 91.8(3) . . ?
F10 P2 F8 87.8(3) . . ?
F11 P2 F8 91.7(3) . . ?
F9 P2 F8 86.6(3) . . ?
F7 P2 F8 178.0(3) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 124.4(10) . . ?
O1 C37 C36 120.9(10) . . ?
C38 C37 C36 114.6(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 S4 2.3574(12) . ?
Pd1 S7 2.3607(14) . ?
Pd1 As2 2.3686(11) . ?
Pd1 As1 2.3847(8) . ?
Pd1 S1 2.6737(16) . ?
S1 C2 1.810(5) . ?
S1 C9 1.821(5) . ?
C2 C3 1.513(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 S4 1.835(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
S4 C5 1.827(5) . ?
C5 C6 1.507(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 S7 1.837(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
S7 C8 1.819(5) . ?
C8 C9 1.516(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
As1 C12 1.919(4) . ?
As1 C18 1.927(5) . ?
As1 C10 1.952(4) . ?
As2 C30 1.915(5) . ?
As2 C24 1.932(4) . ?
As2 C11 1.966(4) . ?
C10 C11 1.514(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 C13 1.389(6) . ?
C12 C17 1.395(6) . ?
C13 C14 1.391(6) . ?
C13 H13 0.9600 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9600 . ?
C15 C16 1.383(7) . ?
C15 H15 0.9600 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9600 . ?
C17 H17 0.9600 . ?
C18 C23 1.389(6) . ?
C18 C19 1.391(7) . ?
C19 C20 1.391(8) . ?
C19 H19 0.9600 . ?
C20 C21 1.388(8) . ?
C20 H20 0.9600 . ?
C21 C22 1.392(8) . ?
C21 H21 0.9600 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9600 . ?
C23 H23 0.9600 . ?
C24 C25 1.386(6) . ?
C24 C29 1.389(6) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9600 . ?
C26 C27 1.387(7) . ?
C26 H26 0.9600 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9600 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9600 . ?
C29 H29 0.9600 . ?
C30 C31 1.390(7) . ?
C30 C35 1.394(7) . ?
C31 C32 1.391(7) . ?
C31 H31 0.9600 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9600 . ?
C33 C34 1.382(8) . ?
C33 H33 0.9600 . ?
C34 C35 1.390(7) . ?
C34 H34 0.9600 . ?
C35 H35 0.9600 . ?
P1 F6 1.539(4) . ?
P1 F5 1.550(4) . ?
P1 F4 1.550(4) . ?
P1 F3 1.560(4) . ?
P1 F1 1.590(3) . ?
P1 F2 1.604(3) . ?
P2 F12 1.525(5) . ?
P2 F10 1.536(5) . ?
P2 F11 1.538(6) . ?
P2 F9 1.544(5) . ?
P2 F7 1.582(3) . ?
P2 F8 1.589(4) . ?
O1 C37 1.195(9) . ?
C36 C37 1.467(14) . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9599 . ?
C36 H36C 0.9599 . ?
C37 C38 1.438(11) . ?
C38 H38A 0.9599 . ?
C38 H38B 0.9599 . ?
C38 H38C 0.9599 . ?
