#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003648.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_7003648
loop_
_publ_author_name
'Janzen, Daron E.'
'VanDerveer, Donald G.'
'Mehne, Larry F.'
'da Silva Filho, Demétrio A.'
'Brédas, Jean-Luc'
'Grant, Gregory J.'
_publ_section_title
;
 Cyclometallated Pt(ii) and Pd(ii) complexes with a trithiacrown ligand
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1872
_journal_page_last               1882
_journal_paper_doi               10.1039/b717910c
_journal_year                    2008
_chemical_formula_moiety         '2(C27 H32 P Pd S3), 2(F6 P), C H3 N O2'
_chemical_formula_sum            'C55 H67 F12 N O2 P4 Pd2 S6'
_chemical_formula_weight         1531.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.830(6)
_cell_length_b                   11.056(2)
_cell_length_c                   21.087(4)
_cell_measurement_temperature    168(2)
_cell_volume                     6138(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18846
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, subroutine of CrystalClear, Rigaku/MSC, The Woodlands, TX, 1999.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0723
_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)+(0.0900P)²+56.6081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                4752
_reflns_number_total             5352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717910c.txt
_cod_data_source_block           pdpc9s3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7003648
loop_
_symmetry_equiv_pos_as_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'
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 0.886166(17) 0.19835(4) 0.54858(2) 0.0370(2) Uani 1 1 d . B .
P1 P 0.89110(6) 0.00069(15) 0.57690(8) 0.0348(4) Uani 1 1 d D . .
S1 S 0.91345(6) 0.19321(16) 0.45216(9) 0.0458(4) Uani 1 1 d . . .
S2 S 0.88847(6) 0.41256(15) 0.54427(8) 0.0443(4) Uani 1 1 d . . .
S3 S 0.78943(7) 0.22655(19) 0.45355(9) 0.0508(5) Uani 1 1 d . . .
C1 C 0.9424(3) 0.3424(8) 0.4601(5) 0.071(2) Uani 1 1 d . B .
H1A H 0.9751 0.3399 0.4971 0.085 Uiso 1 1 calc R . .
H1B H 0.9500 0.3601 0.4183 0.085 Uiso 1 1 calc R . .
C2 C 0.9119(3) 0.4435(8) 0.4728(5) 0.068(2) Uani 1 1 d . B .
H2A H 0.8826 0.4583 0.4320 0.082 Uiso 1 1 calc R . .
H2B H 0.9329 0.5177 0.4823 0.082 Uiso 1 1 calc R . .
C3 C 0.8213(3) 0.4544(7) 0.5081(4) 0.0575(19) Uani 1 1 d . B .
H3A H 0.8053 0.4445 0.5435 0.069 Uiso 1 1 calc R . .
H3B H 0.8197 0.5415 0.4968 0.069 Uiso 1 1 calc R . .
C4 C 0.7892(3) 0.3885(7) 0.4476(4) 0.0524(17) Uani 1 1 d . B .
H4A H 0.8007 0.4109 0.4094 0.063 Uiso 1 1 calc R . .
H4B H 0.7538 0.4170 0.4370 0.063 Uiso 1 1 calc R . .
C5 C 0.8088(3) 0.1736(9) 0.3845(4) 0.065(2) Uani 1 1 d . B .
H5A H 0.8090 0.0841 0.3860 0.078 Uiso 1 1 calc R . .
H5B H 0.7819 0.1976 0.3426 0.078 Uiso 1 1 calc R . .
C6 C 0.8578(3) 0.2125(9) 0.3786(4) 0.061(2) Uani 1 1 d . B .
H6A H 0.8551 0.2992 0.3662 0.074 Uiso 1 1 calc R . .
H6B H 0.8635 0.1672 0.3411 0.074 Uiso 1 1 calc R . .
C7 C 0.8678(3) 0.2119(6) 0.6364(3) 0.0488(17) Uani 1 1 d . . .
H7A H 0.8991 0.2334 0.6734 0.059 Uiso 1 1 calc R B .
H7B H 0.8436 0.2797 0.6313 0.059 Uiso 1 1 calc R . .
C8 C 0.8453(2) 0.1025(6) 0.6569(3) 0.0413(14) Uani 1 1 d . B .
C9 C 0.8184(3) 0.1102(7) 0.7025(3) 0.0486(16) Uani 1 1 d . . .
H9A H 0.8130 0.1865 0.7197 0.058 Uiso 1 1 calc R B .
C10 C 0.8000(3) 0.0067(7) 0.7223(4) 0.0508(17) Uani 1 1 d . B .
H10A H 0.7821 0.0120 0.7536 0.061 Uiso 1 1 calc R . .
C11 C 0.8070(3) -0.1042(7) 0.6976(3) 0.0506(17) Uani 1 1 d . . .
H11A H 0.7932 -0.1743 0.7112 0.061 Uiso 1 1 calc R B .
C12 C 0.8341(3) -0.1152(7) 0.6527(3) 0.0479(16) Uani 1 1 d . B .
H12A H 0.8397 -0.1923 0.6365 0.057 Uiso 1 1 calc R . .
C13 C 0.8528(2) -0.0100(6) 0.6321(3) 0.0367(13) Uani 1 1 d . B .
C21 C 0.9432(3) -0.1217(8) 0.4756(5) 0.066(2) Uani 1 1 d . B .
H21A H 0.9534 -0.0404 0.4934 0.098 Uiso 1 1 calc R . .
H21B H 0.9505 -0.1321 0.4335 0.098 Uiso 1 1 calc R . .
H21C H 0.9620 -0.1821 0.5082 0.098 Uiso 1 1 calc R . .
C22 C 0.8893(3) -0.1373(7) 0.4634(4) 0.0567(18) Uani 1 1 d . . .
C23 C 0.8612(4) -0.2063(8) 0.4037(4) 0.067(2) Uani 1 1 d . B .
H23A H 0.8780 -0.2402 0.3751 0.080 Uiso 1 1 calc R . .
C24 C 0.8119(4) -0.2200(10) 0.3907(5) 0.080(3) Uani 1 1 d . . .
H24A H 0.7939 -0.2620 0.3508 0.096 Uiso 1 1 calc R B .
C25 C 0.7841(4) -0.1795(9) 0.4293(5) 0.080(3) Uani 1 1 d . B .
H25A H 0.7487 -0.1951 0.4171 0.096 Uiso 1 1 calc R . .
C26 C 0.8087(3) -0.1161(8) 0.4860(4) 0.064(2) Uani 1 1 d . . .
H26A H 0.7905 -0.0855 0.5135 0.077 Uiso 1 1 calc R B .
C27 C 0.8629(3) -0.0957(6) 0.5039(3) 0.0455(15) Uani 1 1 d . B .
C28 C 0.9974(9) 0.433(2) 0.7737(10) 0.092(6) Uani 0.50 1 d P A -1
H28A H 1.0169 0.5082 0.7810 0.138 Uiso 0.50 1 calc PR A -1
H28B H 0.9654 0.4438 0.7370 0.138 Uiso 0.50 1 calc PR A -1
H28C H 1.0172 0.3681 0.7620 0.138 Uiso 0.50 1 calc PR A -1
N1 N 0.9857(6) 0.3968(15) 0.8405(16) 0.118(9) Uani 0.50 1 d P A -1
O1 O 0.9716(7) 0.2916(15) 0.8326(10) 0.114(4) Uani 0.50 1 d P A -1
O2 O 0.9885(7) 0.4675(18) 0.8764(10) 0.114(4) Uani 0.50 1 d P A -1
C14 C 0.9302(5) -0.2833(11) 0.6205(7) 0.076(3) Uani 0.772(10) 1 d PD B 3
H14A H 0.9037 -0.2639 0.5782 0.114 Uiso 0.772(10) 1 calc PR B 3
H14B H 0.9146 -0.2987 0.6553 0.114 Uiso 0.772(10) 1 calc PR B 3
H14C H 0.9487 -0.3556 0.6145 0.114 Uiso 0.772(10) 1 calc PR B 3
C15 C 0.9672(4) -0.1769(13) 0.6417(6) 0.063(2) Uani 0.772(10) 1 d PD B 3
C16 C 1.0154(5) -0.2060(15) 0.6801(7) 0.085(4) Uani 0.772(10) 1 d PD B 3
H16A H 1.0247 -0.2883 0.6902 0.102 Uiso 0.772(10) 1 calc PR B 3
C17 C 1.0495(5) -0.1185(15) 0.7035(7) 0.085(4) Uani 0.772(10) 1 d PD B 3
H17A H 1.0824 -0.1413 0.7315 0.102 Uiso 0.772(10) 1 calc PR B 3
C18 C 1.0396(4) 0.0102(17) 0.6891(5) 0.084(5) Uani 0.772(10) 1 d PD B 3
H18A H 1.0644 0.0717 0.7055 0.101 Uiso 0.772(10) 1 calc PR B 3
C19 C 0.9898(4) 0.0328(13) 0.6485(5) 0.063(2) Uani 0.772(10) 1 d PD B 3
H19A H 0.9804 0.1140 0.6354 0.076 Uiso 0.772(10) 1 calc PR B 3
C20 C 0.9537(5) -0.0552(15) 0.6266(9) 0.045(3) Uani 0.772(10) 1 d PD B 3
C14' C 0.9953(15) 0.115(3) 0.666(2) 0.076(3) Uani 0.228(10) 1 d PD B 4
H14D H 0.9758 0.1416 0.6948 0.114 Uiso 0.228(10) 1 calc PR B 4
H14E H 0.9801 0.1492 0.6211 0.114 Uiso 0.228(10) 1 calc PR B 4
H14F H 1.0305 0.1428 0.6851 0.114 Uiso 0.228(10) 1 calc PR B 4
C15' C 0.9943(12) -0.023(3) 0.6617(17) 0.063(2) Uani 0.228(10) 1 d PD B 4
C16' C 1.0368(12) -0.086(3) 0.694(3) 0.085(4) Uani 0.228(10) 1 d PD B 4
H16B H 1.0679 -0.0447 0.7152 0.102 Uiso 0.228(10) 1 calc PR B 4
C17' C 1.0346(11) -0.207(4) 0.694(2) 0.085(4) Uani 0.228(10) 1 d PD B 4
H17B H 1.0640 -0.2501 0.7199 0.102 Uiso 0.228(10) 1 calc PR B 4
C18' C 0.9888(12) -0.276(3) 0.6576(17) 0.084(5) Uani 0.228(10) 1 d PD B 4
H18B H 0.9876 -0.3621 0.6543 0.101 Uiso 0.228(10) 1 calc PR B 4
C19' C 0.9480(11) -0.201(4) 0.629(2) 0.063(2) Uani 0.228(10) 1 d PD B 4
H19B H 0.9152 -0.2374 0.6148 0.076 Uiso 0.228(10) 1 calc PR B 4
C20' C 0.9505(17) -0.080(4) 0.618(4) 0.045(3) Uani 0.228(10) 1 d PD B 4
P2 P 0.84536(10) 0.5082(2) 0.74565(14) 0.0785(8) Uani 1 1 d . . .
F1 F 0.8021(2) 0.4158(6) 0.7149(4) 0.110(2) Uani 1 1 d . . .
F3 F 0.8045(3) 0.6119(6) 0.7373(5) 0.139(3) Uani 1 1 d . . .
F5 F 0.8394(4) 0.4880(6) 0.8164(3) 0.128(3) Uani 1 1 d . . .
F2 F 0.8835(3) 0.3997(12) 0.7578(6) 0.215(7) Uani 1 1 d . . .
F4 F 0.8511(6) 0.5250(12) 0.6762(6) 0.237(7) Uani 1 1 d . . .
F6 F 0.8868(4) 0.6040(11) 0.7757(6) 0.223(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
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
C7 Pd1 P1 81.1(2) . . ?
C7 Pd1 S2 88.8(2) . . ?
P1 Pd1 S2 167.56(6) . . ?
C7 Pd1 S1 175.1(2) . . ?
P1 Pd1 S1 101.13(6) . . ?
S2 Pd1 S1 88.35(6) . . ?
C7 Pd1 S3 99.9(2) . . ?
P1 Pd1 S3 104.99(6) . . ?
S2 Pd1 S3 83.87(6) . . ?
S1 Pd1 S3 83.73(6) . . ?
C13 P1 C20 105.0(9) . . ?
C13 P1 C27 108.7(3) . . ?
C20 P1 C27 110.8(5) . . ?
C13 P1 C20' 107(3) . . ?
C27 P1 C20' 101.1(17) . . ?
C13 P1 Pd1 103.5(2) . . ?
C20 P1 Pd1 116.4(7) . . ?
C27 P1 Pd1 111.7(2) . . ?
C20' P1 Pd1 124(2) . . ?
C6 S1 C1 101.6(4) . . ?
C6 S1 Pd1 107.8(2) . . ?
C1 S1 Pd1 98.8(3) . . ?
C3 S2 C2 101.3(4) . . ?
C3 S2 Pd1 103.3(3) . . ?
C2 S2 Pd1 103.6(3) . . ?
C4 S3 C5 105.1(4) . . ?
C4 S3 Pd1 98.1(2) . . ?
C5 S3 Pd1 94.2(3) . . ?
C2 C1 S1 116.0(6) . . ?
C2 C1 H1A 108.3 . . ?
S1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
S1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 S2 112.4(6) . . ?
C1 C2 H2A 109.1 . . ?
S2 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
S2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 S2 118.6(5) . . ?
C4 C3 H3A 107.7 . . ?
S2 C3 H3A 107.7 . . ?
C4 C3 H3B 107.7 . . ?
S2 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C3 C4 S3 116.2(5) . . ?
C3 C4 H4A 108.2 . . ?
S3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
S3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 S3 119.9(6) . . ?
C6 C5 H5A 107.3 . . ?
S3 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
S3 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C5 C6 S1 116.8(6) . . ?
C5 C6 H6A 108.1 . . ?
S1 C6 H6A 108.1 . . ?
C5 C6 H6B 108.1 . . ?
S1 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 Pd1 116.5(4) . . ?
C8 C7 H7A 108.2 . . ?
Pd1 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
Pd1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C13 C8 C9 119.4(6) . . ?
C13 C8 C7 119.4(6) . . ?
C9 C8 C7 121.2(6) . . ?
C10 C9 C8 119.5(7) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C13 118.4(7) . . ?
C11 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
C8 C13 C12 120.8(6) . . ?
C8 C13 P1 111.8(5) . . ?
C12 C13 P1 127.3(5) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C21 125.5(7) . . ?
C27 C22 C23 117.8(7) . . ?
C21 C22 C23 116.7(7) . . ?
C24 C23 C22 117.9(8) . . ?
C24 C23 H23A 121.1 . . ?
C22 C23 H23A 121.1 . . ?
C23 C24 C25 126.2(9) . . ?
C23 C24 H24A 116.9 . . ?
C25 C24 H24A 116.9 . . ?
C26 C25 C24 118.0(9) . . ?
C26 C25 H25A 121.0 . . ?
C24 C25 H25A 121.0 . . ?
C25 C26 C27 119.7(8) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C22 C27 C26 120.4(7) . . ?
C22 C27 P1 123.4(6) . . ?
C26 C27 P1 115.9(6) . . ?
O2 N1 O1 137(3) . . ?
O2 N1 C28 117(2) . . ?
O1 N1 C28 105(2) . . ?
C16 C15 C20 120.0(13) . . ?
C16 C15 C14 115.5(13) . . ?
C20 C15 C14 124.4(11) . . ?
C17 C16 C15 119.6(14) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 124.5(11) . . ?
C16 C17 H17A 117.8 . . ?
C18 C17 H17A 117.8 . . ?
C19 C18 C17 112.6(13) . . ?
C19 C18 H18A 123.7 . . ?
C17 C18 H18A 123.7 . . ?
C20 C19 C18 123.7(13) . . ?
C20 C19 H19A 118.2 . . ?
C18 C19 H19A 118.2 . . ?
C19 C20 C15 119.5(9) . . ?
C19 C20 P1 114.4(11) . . ?
C15 C20 P1 126.1(12) . . ?
C16' C15' C20' 121(2) . . ?
C16' C15' C14' 119(3) . . ?
C20' C15' C14' 119(2) . . ?
C17' C16' C15' 119(3) . . ?
C17' C16' H16B 120.5 . . ?
C15' C16' H16B 120.5 . . ?
C16' C17' C18' 123(2) . . ?
C16' C17' H17B 118.3 . . ?
C18' C17' H17B 118.3 . . ?
C19' C18' C17' 112(2) . . ?
C19' C18' H18B 124.2 . . ?
C17' C18' H18B 124.2 . . ?
C20' C19' C18' 126(3) . . ?
C20' C19' H19B 117.2 . . ?
C18' C19' H19B 117.2 . . ?
C19' C20' C15' 115(3) . . ?
C19' C20' P1 118(3) . . ?
C15' C20' P1 123(2) . . ?
F4 P2 F6 90.7(6) . . ?
F4 P2 F1 89.3(5) . . ?
F6 P2 F1 177.7(6) . . ?
F4 P2 F2 88.5(7) . . ?
F6 P2 F2 94.7(6) . . ?
F1 P2 F2 87.6(4) . . ?
F4 P2 F5 178.8(6) . . ?
F6 P2 F5 90.1(5) . . ?
F1 P2 F5 89.9(4) . . ?
F2 P2 F5 90.6(6) . . ?
F4 P2 F3 95.7(8) . . ?
F6 P2 F3 87.9(6) . . ?
F1 P2 F3 89.9(4) . . ?
F2 P2 F3 175.0(7) . . ?
F5 P2 F3 85.1(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 C7 2.081(7) . ?
Pd1 P1 2.2579(17) . ?
Pd1 S2 2.3717(18) . ?
Pd1 S1 2.3906(18) . ?
Pd1 S3 2.804(2) . ?
P1 C13 1.819(6) . ?
P1 C20 1.825(9) . ?
P1 C27 1.827(7) . ?
P1 C20' 1.833(18) . ?
S1 C6 1.814(8) . ?
S1 C1 1.820(9) . ?
S2 C3 1.836(8) . ?
S2 C2 1.858(8) . ?
S3 C4 1.794(8) . ?
S3 C5 1.806(8) . ?
C1 C2 1.478(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.488(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.474(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.488(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.390(9) . ?
C8 C9 1.401(9) . ?
C9 C10 1.372(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.370(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.400(9) . ?
C12 H12A 0.9500 . ?
C21 C22 1.447(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.373(10) . ?
C22 C23 1.463(11) . ?
C23 C24 1.319(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.367(14) . ?
C24 H24A 0.9500 . ?
C25 C26 1.362(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.449(10) . ?
C26 H26A 0.9500 . ?
C28 N1 1.60(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 O2 1.07(3) . ?
N1 O1 1.22(2) . ?
C14 C15 1.530(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.363(15) . ?
C15 C20 1.406(18) . ?
C16 C17 1.332(18) . ?
C16 H16A 0.9500 . ?
C17 C18 1.46(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(15) . ?
C18 H18A 0.9500 . ?
C19 C20 1.37(2) . ?
C19 H19A 0.9500 . ?
C14' C15' 1.52(2) . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' C16' 1.35(2) . ?
C15' C20' 1.42(2) . ?
C16' C17' 1.34(2) . ?
C16' H16B 0.9500 . ?
C17' C18' 1.48(3) . ?
C17' H17B 0.9500 . ?
C18' C19' 1.38(2) . ?
C18' H18B 0.9500 . ?
C19' C20' 1.37(3) . ?
C19' H19B 0.9500 . ?
P2 F4 1.536(9) . ?
P2 F6 1.543(7) . ?
P2 F1 1.552(6) . ?
P2 F2 1.566(10) . ?
P2 F5 1.569(7) . ?
P2 F3 1.585(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Pd1 P1 C13 21.7(3) . . . . ?
S2 Pd1 P1 C13 58.1(4) . . . . ?
S1 Pd1 P1 C13 -162.7(2) . . . . ?
S3 Pd1 P1 C13 -76.3(2) . . . . ?
C7 Pd1 P1 C20 -92.9(8) . . . . ?
S2 Pd1 P1 C20 -56.5(9) . . . . ?
S1 Pd1 P1 C20 82.7(8) . . . . ?
S3 Pd1 P1 C20 169.1(8) . . . . ?
C7 Pd1 P1 C27 138.5(3) . . . . ?
S2 Pd1 P1 C27 174.9(3) . . . . ?
S1 Pd1 P1 C27 -45.9(3) . . . . ?
S3 Pd1 P1 C27 40.5(3) . . . . ?
C7 Pd1 P1 C20' -100(3) . . . . ?
S2 Pd1 P1 C20' -64(3) . . . . ?
S1 Pd1 P1 C20' 76(3) . . . . ?
S3 Pd1 P1 C20' 162(3) . . . . ?
P1 Pd1 S1 C6 105.1(3) . . . . ?
S2 Pd1 S1 C6 -83.1(3) . . . . ?
S3 Pd1 S1 C6 1.0(3) . . . . ?
P1 Pd1 S1 C1 -149.6(3) . . . . ?
S2 Pd1 S1 C1 22.3(3) . . . . ?
S3 Pd1 S1 C1 106.3(3) . . . . ?
C7 Pd1 S2 C3 -80.9(4) . . . . ?
P1 Pd1 S2 C3 -116.8(4) . . . . ?
S1 Pd1 S2 C3 103.1(3) . . . . ?
S3 Pd1 S2 C3 19.2(3) . . . . ?
C7 Pd1 S2 C2 173.8(4) . . . . ?
P1 Pd1 S2 C2 137.9(4) . . . . ?
S1 Pd1 S2 C2 -2.2(3) . . . . ?
S3 Pd1 S2 C2 -86.1(3) . . . . ?
C7 Pd1 S3 C4 88.3(3) . . . . ?
P1 Pd1 S3 C4 171.6(2) . . . . ?
S2 Pd1 S3 C4 0.5(2) . . . . ?
S1 Pd1 S3 C4 -88.5(2) . . . . ?
C7 Pd1 S3 C5 -165.8(4) . . . . ?
P1 Pd1 S3 C5 -82.4(3) . . . . ?
S2 Pd1 S3 C5 106.5(3) . . . . ?
S1 Pd1 S3 C5 17.5(3) . . . . ?
C6 S1 C1 C2 62.8(8) . . . . ?
Pd1 S1 C1 C2 -47.6(8) . . . . ?
S1 C1 C2 S2 51.1(9) . . . . ?
C3 S2 C2 C1 -132.0(7) . . . . ?
Pd1 S2 C2 C1 -25.2(7) . . . . ?
C2 S2 C3 C4 60.1(7) . . . . ?
Pd1 S2 C3 C4 -47.0(7) . . . . ?
S2 C3 C4 S3 53.3(8) . . . . ?
C5 S3 C4 C3 -123.9(6) . . . . ?
Pd1 S3 C4 C3 -27.3(6) . . . . ?
C4 S3 C5 C6 57.8(8) . . . . ?
Pd1 S3 C5 C6 -41.7(7) . . . . ?
S3 C5 C6 S1 51.4(10) . . . . ?
C1 S1 C6 C5 -129.8(7) . . . . ?
Pd1 S1 C6 C5 -26.5(8) . . . . ?
P1 Pd1 C7 C8 -25.3(5) . . . . ?
S2 Pd1 C7 C8 162.0(5) . . . . ?
S3 Pd1 C7 C8 78.5(5) . . . . ?
Pd1 C7 C8 C13 21.1(8) . . . . ?
Pd1 C7 C8 C9 -161.4(5) . . . . ?
C13 C8 C9 C10 0.2(10) . . . . ?
C7 C8 C9 C10 -177.4(6) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C9 C10 C11 C12 1.4(11) . . . . ?
C10 C11 C12 C13 -1.7(10) . . . . ?
C9 C8 C13 C12 -0.5(10) . . . . ?
C7 C8 C13 C12 177.1(6) . . . . ?
C9 C8 C13 P1 -177.3(5) . . . . ?
C7 C8 C13 P1 0.4(8) . . . . ?
C11 C12 C13 C8 1.3(10) . . . . ?
C11 C12 C13 P1 177.4(5) . . . . ?
C20 P1 C13 C8 104.3(7) . . . . ?
C27 P1 C13 C8 -137.1(5) . . . . ?
C20' P1 C13 C8 114.6(15) . . . . ?
Pd1 P1 C13 C8 -18.2(5) . . . . ?
C20 P1 C13 C12 -72.2(8) . . . . ?
C27 P1 C13 C12 46.5(7) . . . . ?
C20' P1 C13 C12 -61.8(16) . . . . ?
Pd1 P1 C13 C12 165.3(5) . . . . ?
C27 C22 C23 C24 2.9(13) . . . . ?
C21 C22 C23 C24 -178.8(9) . . . . ?
C22 C23 C24 C25 -2.6(17) . . . . ?
C23 C24 C25 C26 1.8(18) . . . . ?
C24 C25 C26 C27 -1.1(14) . . . . ?
C21 C22 C27 C26 179.5(8) . . . . ?
C23 C22 C27 C26 -2.4(11) . . . . ?
C21 C22 C27 P1 6.4(11) . . . . ?
C23 C22 C27 P1 -175.5(6) . . . . ?
C25 C26 C27 C22 1.6(12) . . . . ?
C25 C26 C27 P1 175.2(7) . . . . ?
C13 P1 C27 C22 -159.7(6) . . . . ?
C20 P1 C27 C22 -44.8(11) . . . . ?
C20' P1 C27 C22 -48(3) . . . . ?
Pd1 P1 C27 C22 86.7(6) . . . . ?
C13 P1 C27 C26 26.9(6) . . . . ?
C20 P1 C27 C26 141.8(10) . . . . ?
C20' P1 C27 C26 139(3) . . . . ?
Pd1 P1 C27 C26 -86.7(6) . . . . ?
C20 C15 C16 C17 0(2) . . . . ?
C14 C15 C16 C17 -176.8(13) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C19 1.0(18) . . . . ?
C17 C18 C19 C20 2.1(18) . . . . ?
C18 C19 C20 C15 -4(3) . . . . ?
C18 C19 C20 P1 177.8(10) . . . . ?
C16 C15 C20 C19 3(3) . . . . ?
C14 C15 C20 C19 179.5(14) . . . . ?
C16 C15 C20 P1 -179.3(14) . . . . ?
C14 C15 C20 P1 -2(3) . . . . ?
C13 P1 C20 C19 -106.0(16) . . . . ?
C27 P1 C20 C19 136.8(13) . . . . ?
Pd1 P1 C20 C19 7.8(19) . . . . ?
C13 P1 C20 C15 75.9(18) . . . . ?
C27 P1 C20 C15 -41(2) . . . . ?
Pd1 P1 C20 C15 -170.3(15) . . . . ?
C20' C15' C16' C17' -13(9) . . . . ?
C14' C15' C16' C17' 174(5) . . . . ?
C15' C16' C17' C18' 5(10) . . . . ?
C16' C17' C18' C19' -6(8) . . . . ?
C17' C18' C19' C20' 17(7) . . . . ?
C18' C19' C20' C15' -24(10) . . . . ?
C18' C19' C20' P1 178(4) . . . . ?
C16' C15' C20' C19' 21(10) . . . . ?
C14' C15' C20' C19' -166(5) . . . . ?
C16' C15' C20' P1 177(5) . . . . ?
C14' C15' C20' P1 -10(9) . . . . ?
C13 P1 C20' C19' 64(6) . . . . ?
C27 P1 C20' C19' -50(7) . . . . ?
Pd1 P1 C20' C19' -176(4) . . . . ?
C13 P1 C20' C15' -91(7) . . . . ?
C20 P1 C20' C15' -10(16) . . . . ?
C27 P1 C20' C15' 155(6) . . . . ?
Pd1 P1 C20' C15' 29(9) . . . . ?
