#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:03:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179275 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/95/4319509.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_4319509
loop_
_publ_author_name
'Tristram Chivers'
'Chantall Fedorchuk'
'Mark Krahn'
'Masood Parvez'
'Gabriele Schatte'
_publ_contact_author_address
; Department of Chemistry
  University of Calgary
  Calgary Alberta T2N 1N4
  Canada
;
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_fax         '001 403 289 9488'
_publ_contact_author_name        'Dr Tristram Chivers'
_publ_contact_author_phone       '001 403 220 5741'
_publ_section_title
;
 Preparation and X-ray Structures of Cu(I), Ni(II), and Pd(II) (N,S)
 Complexes of the Monoanion [(tBuN)(S)P(μ-NtBu)2P(S)(NHtBu)]- and a
 Pt(II) (S,S') Complex of the Dianion [(tBuN)(S)P(μ-NtBu)2P(S)(NtBu)]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1936
_journal_page_last               1942
_journal_paper_doi               10.1021/ic001173s
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C32 H74 N8 P4 Pd S4,(C7H8)'
_chemical_formula_sum            'C39 H82 N8 P4 Pd S4'
_chemical_formula_weight         1021.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.565(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.975(3)
_cell_length_b                   14.283(3)
_cell_length_c                   15.255(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      18.39
_cell_volume                     2723.5(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_molecular_graphics    'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5020
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.7824
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;    
 North, Phillips & Matthews, 1968
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+11.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                2909
_reflns_number_total             4813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001173s_4.cif
_cod_data_source_block           8(C7H8)
_cod_original_cell_volume        2723.5(11)
_cod_database_code               4319509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.5000 0.5000 0.5000 0.02577(18) Uani 1 2 d S . .
S1 S 0.50970(13) 0.38197(11) 0.60994(12) 0.0361(4) Uani 1 1 d . . .
S2 S 0.34287(14) 0.29866(12) 0.80441(13) 0.0414(4) Uani 1 1 d . . .
P1 P 0.38718(12) 0.45500(11) 0.61004(11) 0.0254(3) Uani 1 1 d . . .
P2 P 0.30213(12) 0.40578(11) 0.71785(11) 0.0267(4) Uani 1 1 d . . .
N1 N 0.3752(4) 0.5352(3) 0.5338(3) 0.0286(11) Uani 1 1 d . . .
N2 N 0.3974(3) 0.4822(3) 0.7222(3) 0.0258(11) Uani 1 1 d . . .
N3 N 0.2809(4) 0.3914(3) 0.6000(3) 0.0275(11) Uani 1 1 d . . .
N4 N 0.2030(4) 0.4657(3) 0.7194(3) 0.0294(11) Uani 1 1 d . . .
H4 H 0.1860 0.5152 0.6811 0.035 Uiso 1 1 calc R . .
C10 C 0.2977(5) 0.6143(4) 0.4946(4) 0.0343(15) Uani 1 1 d . . .
C11 C 0.3594(6) 0.7065(4) 0.5222(5) 0.0451(17) Uani 1 1 d . . .
H11A H 0.3996 0.7109 0.5937 0.054 Uiso 1 1 calc R . .
H11B H 0.3091 0.7589 0.4975 0.054 Uiso 1 1 calc R . .
H11C H 0.4093 0.7088 0.4931 0.054 Uiso 1 1 calc R . .
C12 C 0.2180(6) 0.6150(5) 0.5382(6) 0.050(2) Uani 1 1 d . . .
H12A H 0.1782 0.5559 0.5227 0.060 Uiso 1 1 calc R . .
H12B H 0.1679 0.6672 0.5104 0.060 Uiso 1 1 calc R . .
H12C H 0.2568 0.6223 0.6095 0.060 Uiso 1 1 calc R . .
C13 C 0.2369(5) 0.6079(5) 0.3835(5) 0.0433(17) Uani 1 1 d . . .
H13A H 0.2878 0.6066 0.3555 0.052 Uiso 1 1 calc R . .
H13B H 0.1898 0.6623 0.3582 0.052 Uiso 1 1 calc R . .
H13C H 0.1939 0.5505 0.3652 0.052 Uiso 1 1 calc R . .
C20 C 0.4888(5) 0.5257(4) 0.8090(4) 0.0347(15) Uani 1 1 d . . .
C21 C 0.5719(5) 0.4527(5) 0.8655(5) 0.0493(18) Uani 1 1 d . . .
H21A H 0.5406 0.4061 0.8922 0.059 Uiso 1 1 calc R . .
H21B H 0.6329 0.4828 0.9194 0.059 Uiso 1 1 calc R . .
H21C H 0.5961 0.4217 0.8216 0.059 Uiso 1 1 calc R . .
C22 C 0.4431(6) 0.5695(6) 0.8728(5) 0.054(2) Uani 1 1 d . . .
H22A H 0.3849 0.6123 0.8332 0.065 Uiso 1 1 calc R . .
H22B H 0.4994 0.6043 0.9265 0.065 Uiso 1 1 calc R . .
H22C H 0.4154 0.5202 0.9000 0.065 Uiso 1 1 calc R . .
C23 C 0.5375(6) 0.6013(5) 0.7721(5) 0.0510(19) Uani 1 1 d . . .
H23A H 0.5675 0.5730 0.7313 0.061 Uiso 1 1 calc R . .
H23B H 0.5944 0.6333 0.8279 0.061 Uiso 1 1 calc R . .
H23C H 0.4821 0.6467 0.7331 0.061 Uiso 1 1 calc R . .
C30 C 0.2189(5) 0.3173(5) 0.5264(5) 0.0388(16) Uani 1 1 d . . .
C31 C 0.1068(5) 0.3144(6) 0.5186(5) 0.053(2) Uani 1 1 d . . .
H31A H 0.1098 0.2907 0.5801 0.063 Uiso 1 1 calc R . .
H31B H 0.0618 0.2729 0.4646 0.063 Uiso 1 1 calc R . .
H31C H 0.0763 0.3776 0.5061 0.063 Uiso 1 1 calc R . .
C32 C 0.2739(6) 0.2228(5) 0.5588(6) 0.057(2) Uani 1 1 d . . .
H32A H 0.3481 0.2277 0.5689 0.069 Uiso 1 1 calc R . .
H32B H 0.2360 0.1759 0.5082 0.069 Uiso 1 1 calc R . .
H32C H 0.2731 0.2040 0.6203 0.069 Uiso 1 1 calc R . .
C33 C 0.2138(6) 0.3438(5) 0.4272(5) 0.0479(18) Uani 1 1 d . . .
H33A H 0.1774 0.4042 0.4060 0.057 Uiso 1 1 calc R . .
H33B H 0.1740 0.2957 0.3788 0.057 Uiso 1 1 calc R . .
H33C H 0.2865 0.3484 0.4335 0.057 Uiso 1 1 calc R . .
C40 C 0.1351(5) 0.4548(5) 0.7715(5) 0.0356(15) Uani 1 1 d . . .
C41 C 0.0717(6) 0.3630(5) 0.7421(6) 0.0494(19) Uani 1 1 d . . .
H41A H 0.0279 0.3617 0.6709 0.059 Uiso 1 1 calc R . .
H41B H 0.0253 0.3586 0.7747 0.059 Uiso 1 1 calc R . .
H41C H 0.1215 0.3099 0.7620 0.059 Uiso 1 1 calc R . .
C42 C 0.2006(5) 0.4606(5) 0.8818(5) 0.0419(16) Uani 1 1 d . . .
H42A H 0.2509 0.4080 0.9045 0.050 Uiso 1 1 calc R . .
H42B H 0.1528 0.4577 0.9130 0.050 Uiso 1 1 calc R . .
H42C H 0.2404 0.5197 0.8990 0.050 Uiso 1 1 calc R . .
C43 C 0.0565(6) 0.5359(5) 0.7353(6) 0.0486(18) Uani 1 1 d . . .
H43A H 0.0958 0.5952 0.7524 0.058 Uiso 1 1 calc R . .
H43B H 0.0082 0.5329 0.7661 0.058 Uiso 1 1 calc R . .
H43C H 0.0146 0.5317 0.6639 0.058 Uiso 1 1 calc R . .
C1S C 0.0462 0.4698 0.0508 0.126 Uiso 0.50 1 d P . .
C2S C 0.0337 0.5627 0.0206 0.106 Uiso 0.50 1 d P . .
H2S H 0.0840 0.6085 0.0599 0.128 Uiso 0.50 1 d P . .
C3S C -0.0524 0.5888 -0.0669 0.085 Uiso 0.50 1 d P . .
H3S H -0.0610 0.6523 -0.0875 0.102 Uiso 0.50 1 d P . .
C4S C -0.1260 0.5218 -0.1243 0.128 Uiso 0.50 1 d P . .
H4S H -0.1849 0.5396 -0.1841 0.153 Uiso 0.50 1 d P . .
C5S C -0.1135 0.4289 -0.0941 0.079 Uiso 0.50 1 d P . .
H5S H -0.1638 0.3832 -0.1333 0.095 Uiso 0.50 1 d P . .
C6S C -0.0274 0.4029 -0.0066 0.076 Uiso 0.50 1 d P . .
H6S H -0.0188 0.3394 0.0140 0.091 Uiso 0.50 1 d P . .
C7S C 0.1369 0.4413 0.1357 0.172 Uiso 0.50 1 d P . .
H7S1 H 0.1324 0.3740 0.1457 0.258 Uiso 0.50 1 d P . .
H7S2 H 0.1398 0.4757 0.1925 0.258 Uiso 0.50 1 d P . .
H7S3 H 0.2015 0.4545 0.1281 0.258 Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Pd1 N1 180.000(1) . 3_666 ?
N1 Pd1 S1 102.48(13) . 3_666 ?
N1 Pd1 S1 77.52(13) 3_666 3_666 ?
N1 Pd1 S1 77.52(13) . . ?
N1 Pd1 S1 102.48(13) 3_666 . ?
S1 Pd1 S1 180.0 3_666 . ?
N1 Pd1 P1 146.68(13) . 3_666 ?
N1 Pd1 P1 33.32(13) 3_666 3_666 ?
S1 Pd1 P1 44.22(5) 3_666 3_666 ?
S1 Pd1 P1 135.78(5) . 3_666 ?
N1 Pd1 P1 33.32(13) . . ?
N1 Pd1 P1 146.68(13) 3_666 . ?
S1 Pd1 P1 135.78(5) 3_666 . ?
S1 Pd1 P1 44.22(5) . . ?
P1 Pd1 P1 180.0 3_666 . ?
P1 S1 Pd1 81.37(7) . . ?
N1 P1 N3 121.4(3) . . ?
N1 P1 N2 120.5(3) . . ?
N3 P1 N2 83.6(2) . . ?
N1 P1 S1 100.67(18) . . ?
N3 P1 S1 115.89(19) . . ?
N2 P1 S1 115.64(18) . . ?
N1 P1 P2 138.86(18) . . ?
N3 P1 P2 42.05(16) . . ?
N2 P1 P2 42.08(16) . . ?
S1 P1 P2 120.46(9) . . ?
N1 P1 Pd1 46.27(17) . . ?
N3 P1 Pd1 139.94(17) . . ?
N2 P1 Pd1 136.46(17) . . ?
S1 P1 Pd1 54.42(6) . . ?
P2 P1 Pd1 174.59(7) . . ?
N4 P2 N2 108.5(2) . . ?
N4 P2 N3 109.3(2) . . ?
N2 P2 N3 83.2(2) . . ?
N4 P2 S2 113.35(19) . . ?
N2 P2 S2 119.68(18) . . ?
N3 P2 S2 119.07(19) . . ?
N4 P2 P1 120.82(18) . . ?
N2 P2 P1 42.02(15) . . ?
N3 P2 P1 41.75(16) . . ?
S2 P2 P1 125.83(9) . . ?
C10 N1 P1 131.3(4) . . ?
C10 N1 Pd1 128.3(4) . . ?
P1 N1 Pd1 100.4(2) . . ?
C20 N2 P1 129.6(4) . . ?
C20 N2 P2 130.0(4) . . ?
P1 N2 P2 95.9(2) . . ?
C30 N3 P1 129.5(4) . . ?
C30 N3 P2 130.2(4) . . ?
P1 N3 P2 96.2(2) . . ?
C40 N4 P2 134.1(4) . . ?
N1 C10 C13 110.1(5) . . ?
N1 C10 C11 108.9(5) . . ?
C13 C10 C11 108.9(5) . . ?
N1 C10 C12 111.7(5) . . ?
C13 C10 C12 109.3(5) . . ?
C11 C10 C12 107.8(6) . . ?
N2 C20 C21 110.5(5) . . ?
N2 C20 C23 108.3(5) . . ?
C21 C20 C23 110.3(5) . . ?
N2 C20 C22 107.4(5) . . ?
C21 C20 C22 110.8(6) . . ?
C23 C20 C22 109.4(6) . . ?
N3 C30 C31 108.0(5) . . ?
N3 C30 C32 110.0(5) . . ?
C31 C30 C32 110.8(6) . . ?
N3 C30 C33 108.7(5) . . ?
C31 C30 C33 109.8(6) . . ?
C32 C30 C33 109.5(6) . . ?
N4 C40 C42 111.9(5) . . ?
N4 C40 C43 104.8(5) . . ?
C42 C40 C43 110.0(6) . . ?
N4 C40 C41 110.8(5) . . ?
C42 C40 C41 110.7(6) . . ?
C43 C40 C41 108.4(5) . . ?
C3S C1S C4S 84.0 3_565 3_565 ?
C3S C1S C2S 79.9 3_565 3_565 ?
C4S C1S C2S 163.9 3_565 3_565 ?
C3S C1S C2S 177.5 3_565 . ?
C4S C1S C2S 98.2 3_565 . ?
C2S C1S C2S 97.8 3_565 . ?
C3S C1S C6S 57.7 3_565 . ?
C4S C1S C6S 141.7 3_565 . ?
C2S C1S C6S 22.2 3_565 . ?
C2S C1S C6S 120.0 . . ?
C3S C1S C7S 61.6 3_565 . ?
C4S C1S C7S 22.6 3_565 . ?
C2S C1S C7S 141.3 3_565 . ?
C2S C1S C7S 120.6 . . ?
C6S C1S C7S 119.3 . . ?
C3S C1S C5S 138.5 3_565 3_565 ?
C4S C1S C5S 54.5 3_565 3_565 ?
C2S C1S C5S 141.5 3_565 3_565 ?
C2S C1S C5S 43.8 . 3_565 ?
C6S C1S C5S 163.8 . 3_565 ?
C7S C1S C5S 76.9 . 3_565 ?
C3S C1S C1S 132.3 3_565 3_565 ?
C4S C1S C1S 143.6 3_565 3_565 ?
C2S C1S C1S 52.4 3_565 3_565 ?
C2S C1S C1S 45.4 . 3_565 ?
C6S C1S C1S 74.6 . 3_565 ?
C7S C1S C1S 165.4 . 3_565 ?
C5S C1S C1S 89.2 3_565 3_565 ?
C3S C1S C6S 176.3 3_565 3_565 ?
C4S C1S C6S 99.3 3_565 3_565 ?
C2S C1S C6S 96.8 3_565 3_565 ?
C2S C1S C6S 1.1 . 3_565 ?
C6S C1S C6S 119.0 . 3_565 ?
C7S C1S C6S 121.6 . 3_565 ?
C5S C1S C6S 44.8 3_565 3_565 ?
C1S C1S C6S 44.4 3_565 3_565 ?
C6S C2S C5S 102.0 3_565 3_565 ?
C6S C2S C1S 94.0 3_565 3_565 ?
C5S C2S C1S 163.9 3_565 3_565 ?
C6S C2S C3S 56.3 3_565 . ?
C5S C2S C3S 158.2 3_565 . ?
C1S C2S C3S 37.8 3_565 . ?
C6S C2S C1S 175.9 3_565 . ?
C5S C2S C1S 81.8 3_565 . ?
C1S C2S C1S 82.2 3_565 . ?
C3S C2S C1S 120.0 . . ?
C6S C2S C4S 146.8 3_565 3_565 ?
C5S C2S C4S 44.9 3_565 3_565 ?
C1S C2S C4S 119.1 3_565 3_565 ?
C3S C2S C4S 156.9 . 3_565 ?
C1S C2S C4S 36.9 . 3_565 ?
C6S C2S C2S 137.7 3_565 3_565 ?
C5S C2S C2S 120.2 3_565 3_565 ?
C1S C2S C2S 43.8 3_565 3_565 ?
C3S C2S C2S 81.5 . 3_565 ?
C1S C2S C2S 38.5 . 3_565 ?
C4S C2S C2S 75.3 3_565 3_565 ?
C1S C3S C6S 84.0 3_565 3_565 ?
C1S C3S C7S 81.0 3_565 3_565 ?
C6S C3S C7S 164.7 3_565 3_565 ?
C1S C3S C2S 62.3 3_565 . ?
C6S C3S C2S 21.8 3_565 . ?
C7S C3S C2S 143.1 3_565 . ?
C1S C3S C4S 57.7 3_565 . ?
C6S C3S C4S 141.8 3_565 . ?
C7S C3S C4S 23.4 3_565 . ?
C2S C3S C4S 120.0 . . ?
C7S C4S C1S 102.3 3_565 3_565 ?
C7S C4S C3S 64.3 3_565 . ?
C1S C4S C3S 38.3 3_565 . ?
C7S C4S C5S 171.1 3_565 . ?
C1S C4S C5S 81.8 3_565 . ?
C3S C4S C5S 120.0 . . ?
C7S C4S C2S 146.4 3_565 3_565 ?
C1S C4S C2S 44.9 3_565 3_565 ?
C3S C4S C2S 83.1 . 3_565 ?
C5S C4S C2S 36.9 . 3_565 ?
C2S C5S C6S 21.8 3_565 . ?
C2S C5S C4S 98.2 3_565 . ?
C6S C5S C4S 120.0 . . ?
C2S C5S C1S 54.5 3_565 3_565 ?
C6S C5S C1S 76.2 . 3_565 ?
C4S C5S C1S 43.8 . 3_565 ?
C2S C5S C7S 99.4 3_565 3_565 ?
C6S C5S C7S 121.1 . 3_565 ?
C4S C5S C7S 2.5 . 3_565 ?
C1S C5S C7S 45.0 3_565 3_565 ?
C2S C6S C3S 102.0 3_565 3_565 ?
C2S C6S C5S 56.3 3_565 . ?
C3S C6S C5S 158.2 3_565 . ?
C2S C6S C1S 63.8 3_565 . ?
C3S C6S C1S 38.2 3_565 . ?
C5S C6S C1S 120.0 . . ?
C2S C6S C1S 3.0 3_565 3_565 ?
C3S C6S C1S 99.3 3_565 3_565 ?
C5S C6S C1S 59.0 . 3_565 ?
C1S C6S C1S 61.0 . 3_565 ?
C4S C7S C3S 92.3 3_565 3_565 ?
C4S C7S C1S 55.1 3_565 . ?
C3S C7S C1S 37.4 3_565 . ?
C4S C7S C5S 6.4 3_565 3_565 ?
C3S C7S C5S 95.5 3_565 3_565 ?
C1S C7S C5S 58.1 . 3_565 ?
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 N1 2.089(4) . ?
Pd1 N1 2.089(4) 3_666 ?
Pd1 S1 2.3388(16) 3_666 ?
Pd1 S1 2.3388(16) . ?
Pd1 P1 2.8432(15) 3_666 ?
Pd1 P1 2.8432(15) . ?
S1 P1 2.006(2) . ?
S2 P2 1.933(2) . ?
P1 N1 1.588(5) . ?
P1 N3 1.689(5) . ?
P1 N2 1.697(4) . ?
P1 P2 2.522(2) . ?
P2 N4 1.637(5) . ?
P2 N2 1.699(5) . ?
P2 N3 1.699(5) . ?
N1 C10 1.492(7) . ?
N2 C20 1.504(7) . ?
N3 C30 1.503(8) . ?
N4 C40 1.494(7) . ?
C10 C13 1.522(9) . ?
C10 C11 1.526(9) . ?
C10 C12 1.533(8) . ?
C20 C21 1.511(9) . ?
C20 C23 1.513(9) . ?
C20 C22 1.518(9) . ?
C30 C31 1.518(9) . ?
C30 C32 1.523(9) . ?
C30 C33 1.529(9) . ?
C40 C42 1.515(9) . ?
C40 C43 1.520(9) . ?
C40 C41 1.534(9) . ?
C1S C3S 0.8652 3_565 ?
C1S C4S 1.1816 3_565 ?
C1S C2S 1.2499 3_565 ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.4072 . ?
C1S C5S 1.6904 3_565 ?
C1S C1S 1.7388 3_565 ?
C1S C6S 1.9160 3_565 ?
C2S C6S 0.5270 3_565 ?
C2S C5S 1.1816 3_565 ?
C2S C1S 1.2499 3_565 ?
C2S C3S 1.3900 . ?
C2S C4S 1.9491 3_565 ?
C2S C2S 1.9913 3_565 ?
C3S C1S 0.8652 3_565 ?
C3S C6S 1.1816 3_565 ?
C3S C7S 1.2535 3_565 ?
C3S C4S 1.3900 . ?
C4S C7S 0.5534 3_565 ?
C4S C1S 1.1816 3_565 ?
C4S C5S 1.3900 . ?
C4S C2S 1.9491 3_565 ?
C5S C2S 1.1816 3_565 ?
C5S C6S 1.3900 . ?
C5S C1S 1.6904 3_565 ?
C5S C7S 1.9386 3_565 ?
C6S C2S 0.5270 3_565 ?
C6S C3S 1.1816 3_565 ?
C6S C1S 1.9160 3_565 ?
C7S C4S 0.5534 3_565 ?
C7S C3S 1.2535 3_565 ?
C7S C5S 1.9386 3_565 ?
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
N1 Pd1 S1 P1 -1.07(15) . . . . ?
N1 Pd1 S1 P1 178.93(15) 3_666 . . . ?
P1 Pd1 S1 P1 180.0 3_666 . . . ?
Pd1 S1 P1 N1 1.4(2) . . . . ?
Pd1 S1 P1 N3 134.34(19) . . . . ?
Pd1 S1 P1 N2 -130.18(19) . . . . ?
Pd1 S1 P1 P2 -177.90(9) . . . . ?
N1 Pd1 P1 N1 180.000(2) 3_666 . . . ?
S1 Pd1 P1 N1 1.9(3) 3_666 . . . ?
S1 Pd1 P1 N1 -178.1(3) . . . . ?
N1 Pd1 P1 N3 89.1(4) . . . . ?
N1 Pd1 P1 N3 -90.9(4) 3_666 . . . ?
S1 Pd1 P1 N3 91.0(3) 3_666 . . . ?
S1 Pd1 P1 N3 -89.0(3) . . . . ?
N1 Pd1 P1 N2 -90.8(4) . . . . ?
N1 Pd1 P1 N2 89.2(4) 3_666 . . . ?
S1 Pd1 P1 N2 -88.9(3) 3_666 . . . ?
S1 Pd1 P1 N2 91.1(3) . . . . ?
N1 Pd1 P1 S1 178.1(3) . . . . ?
N1 Pd1 P1 S1 -1.9(3) 3_666 . . . ?
S1 Pd1 P1 S1 180.0 3_666 . . . ?
N1 P1 P2 N4 0.3(4) . . . . ?
N3 P1 P2 N4 -84.8(3) . . . . ?
N2 P1 P2 N4 83.6(3) . . . . ?
S1 P1 P2 N4 179.3(2) . . . . ?
N1 P1 P2 N2 -83.3(4) . . . . ?
N3 P1 P2 N2 -168.4(4) . . . . ?
S1 P1 P2 N2 95.6(3) . . . . ?
N1 P1 P2 N3 85.1(4) . . . . ?
N2 P1 P2 N3 168.4(4) . . . . ?
S1 P1 P2 N3 -96.0(3) . . . . ?
N1 P1 P2 S2 -179.7(3) . . . . ?
N3 P1 P2 S2 95.2(3) . . . . ?
N2 P1 P2 S2 -96.4(3) . . . . ?
S1 P1 P2 S2 -0.76(17) . . . . ?
N3 P1 N1 C10 48.6(6) . . . . ?
N2 P1 N1 C10 -53.5(6) . . . . ?
S1 P1 N1 C10 178.1(5) . . . . ?
P2 P1 N1 C10 -2.9(7) . . . . ?
Pd1 P1 N1 C10 179.6(7) . . . . ?
N3 P1 N1 Pd1 -131.0(2) . . . . ?
N2 P1 N1 Pd1 126.9(2) . . . . ?
S1 P1 N1 Pd1 -1.6(2) . . . . ?
P2 P1 N1 Pd1 177.50(13) . . . . ?
S1 Pd1 N1 C10 1.7(5) 3_666 . . . ?
S1 Pd1 N1 C10 -178.3(5) . . . . ?
P1 Pd1 N1 C10 0.3(7) 3_666 . . . ?
P1 Pd1 N1 C10 -179.7(7) . . . . ?
S1 Pd1 N1 P1 -178.65(19) 3_666 . . . ?
S1 Pd1 N1 P1 1.35(19) . . . . ?
P1 Pd1 N1 P1 180.000(2) 3_666 . . . ?
N1 P1 N2 C20 -71.8(6) . . . . ?
N3 P1 N2 C20 165.3(5) . . . . ?
S1 P1 N2 C20 49.6(5) . . . . ?
P2 P1 N2 C20 157.5(6) . . . . ?
Pd1 P1 N2 C20 -14.8(6) . . . . ?
N1 P1 N2 P2 130.7(3) . . . . ?
N3 P1 N2 P2 7.8(2) . . . . ?
S1 P1 N2 P2 -107.91(19) . . . . ?
Pd1 P1 N2 P2 -172.33(11) . . . . ?
N4 P2 N2 C20 86.7(5) . . . . ?
N3 P2 N2 C20 -165.2(5) . . . . ?
S2 P2 N2 C20 -45.4(5) . . . . ?
P1 P2 N2 C20 -157.4(6) . . . . ?
N4 P2 N2 P1 -115.8(3) . . . . ?
N3 P2 N2 P1 -7.7(2) . . . . ?
S2 P2 N2 P1 111.97(19) . . . . ?
N1 P1 N3 C30 71.6(6) . . . . ?
N2 P1 N3 C30 -166.4(5) . . . . ?
S1 P1 N3 C30 -50.9(5) . . . . ?
P2 P1 N3 C30 -158.6(6) . . . . ?
Pd1 P1 N3 C30 13.7(7) . . . . ?
N1 P1 N3 P2 -129.8(3) . . . . ?
N2 P1 N3 P2 -7.8(2) . . . . ?
S1 P1 N3 P2 107.7(2) . . . . ?
Pd1 P1 N3 P2 172.33(12) . . . . ?
N4 P2 N3 C30 -86.6(6) . . . . ?
N2 P2 N3 C30 166.2(5) . . . . ?
S2 P2 N3 C30 45.9(6) . . . . ?
P1 P2 N3 C30 158.4(7) . . . . ?
N4 P2 N3 P1 115.0(3) . . . . ?
N2 P2 N3 P1 7.8(2) . . . . ?
S2 P2 N3 P1 -112.5(2) . . . . ?
N2 P2 N4 C40 -137.0(6) . . . . ?
N3 P2 N4 C40 133.8(6) . . . . ?
S2 P2 N4 C40 -1.6(6) . . . . ?
P1 P2 N4 C40 178.4(5) . . . . ?
P1 N1 C10 C13 -121.5(5) . . . . ?
Pd1 N1 C10 C13 58.0(7) . . . . ?
P1 N1 C10 C11 119.1(6) . . . . ?
Pd1 N1 C10 C11 -61.3(6) . . . . ?
P1 N1 C10 C12 0.2(9) . . . . ?
Pd1 N1 C10 C12 179.7(5) . . . . ?
P1 N2 C20 C21 -81.3(6) . . . . ?
P2 N2 C20 C21 69.0(6) . . . . ?
P1 N2 C20 C23 39.6(7) . . . . ?
P2 N2 C20 C23 -170.1(5) . . . . ?
P1 N2 C20 C22 157.7(5) . . . . ?
P2 N2 C20 C22 -52.0(7) . . . . ?
P1 N3 C30 C31 -154.3(5) . . . . ?
P2 N3 C30 C31 54.1(7) . . . . ?
P1 N3 C30 C32 84.7(7) . . . . ?
P2 N3 C30 C32 -66.9(7) . . . . ?
P1 N3 C30 C33 -35.2(8) . . . . ?
P2 N3 C30 C33 173.2(5) . . . . ?
P2 N4 C40 C42 62.2(8) . . . . ?
P2 N4 C40 C43 -178.6(5) . . . . ?
P2 N4 C40 C41 -61.9(8) . . . . ?
C3S C1S C2S C6S 0.0 3_565 . . 3_565 ?
C4S C1S C2S C6S 154.1 3_565 . . 3_565 ?
C2S C1S C2S C6S -24.4 3_565 . . 3_565 ?
C6S C1S C2S C6S -25.1 . . . 3_565 ?
C7S C1S C2S C6S 150.5 . . . 3_565 ?
C5S C1S C2S C6S 154.1 3_565 . . 3_565 ?
C1S C1S C2S C6S -24.4 3_565 . . 3_565 ?
C3S C1S C2S C5S -154.1 3_565 . . 3_565 ?
C4S C1S C2S C5S 0.0 3_565 . . 3_565 ?
C2S C1S C2S C5S -178.5 3_565 . . 3_565 ?
C6S C1S C2S C5S -179.2 . . . 3_565 ?
C7S C1S C2S C5S -3.6 . . . 3_565 ?
C1S C1S C2S C5S -178.5 3_565 . . 3_565 ?
C6S C1S C2S C5S -154.1 3_565 . . 3_565 ?
C3S C1S C2S C1S 24.4 3_565 . . 3_565 ?
C4S C1S C2S C1S 178.5 3_565 . . 3_565 ?
C2S C1S C2S C1S 0.0 3_565 . . 3_565 ?
C6S C1S C2S C1S -0.7 . . . 3_565 ?
C7S C1S C2S C1S 174.9 . . . 3_565 ?
C5S C1S C2S C1S 178.5 3_565 . . 3_565 ?
C6S C1S C2S C1S 24.4 3_565 . . 3_565 ?
C3S C1S C2S C3S 25.1 3_565 . . . ?
C4S C1S C2S C3S 179.2 3_565 . . . ?
C2S C1S C2S C3S 0.7 3_565 . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S 175.6 . . . . ?
C5S C1S C2S C3S 179.2 3_565 . . . ?
C1S C1S C2S C3S 0.7 3_565 . . . ?
C6S C1S C2S C3S 25.1 3_565 . . . ?
C3S C1S C2S C4S -154.1 3_565 . . 3_565 ?
C2S C1S C2S C4S -178.5 3_565 . . 3_565 ?
C6S C1S C2S C4S -179.2 . . . 3_565 ?
C7S C1S C2S C4S -3.6 . . . 3_565 ?
C5S C1S C2S C4S 0.0 3_565 . . 3_565 ?
C1S C1S C2S C4S -178.5 3_565 . . 3_565 ?
C6S C1S C2S C4S -154.1 3_565 . . 3_565 ?
C3S C1S C2S C2S 24.4 3_565 . . 3_565 ?
C4S C1S C2S C2S 178.5 3_565 . . 3_565 ?
C6S C1S C2S C2S -0.7 . . . 3_565 ?
C7S C1S C2S C2S 174.9 . . . 3_565 ?
C5S C1S C2S C2S 178.5 3_565 . . 3_565 ?
C1S C1S C2S C2S 0.0 3_565 . . 3_565 ?
C6S C1S C2S C2S 24.4 3_565 . . 3_565 ?
C6S C2S C3S C1S 176.7 3_565 . . 3_565 ?
C5S C2S C3S C1S 176.7 3_565 . . 3_565 ?
C1S C2S C3S C1S -1.2 . . . 3_565 ?
C4S C2S C3S C1S 0.0 3_565 . . 3_565 ?
C2S C2S C3S C1S -0.7 3_565 . . 3_565 ?
C5S C2S C3S C6S 0.0 3_565 . . 3_565 ?
C1S C2S C3S C6S -176.7 3_565 . . 3_565 ?
C1S C2S C3S C6S -177.9 . . . 3_565 ?
C4S C2S C3S C6S -176.7 3_565 . . 3_565 ?
C2S C2S C3S C6S -177.4 3_565 . . 3_565 ?
C6S C2S C3S C7S -176.3 3_565 . . 3_565 ?
C5S C2S C3S C7S -176.3 3_565 . . 3_565 ?
C1S C2S C3S C7S 7.0 3_565 . . 3_565 ?
C1S C2S C3S C7S 5.8 . . . 3_565 ?
C4S C2S C3S C7S 7.0 3_565 . . 3_565 ?
C2S C2S C3S C7S 6.3 3_565 . . 3_565 ?
C6S C2S C3S C4S 177.9 3_565 . . . ?
C5S C2S C3S C4S 177.9 3_565 . . . ?
C1S C2S C3S C4S 1.2 3_565 . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C4S C2S C3S C4S 1.2 3_565 . . . ?
C2S C2S C3S C4S 0.5 3_565 . . . ?
C1S C3S C4S C7S 172.5 3_565 . . 3_565 ?
C6S C3S C4S C7S 172.5 3_565 . . 3_565 ?
C2S C3S C4S C7S 171.2 . . . 3_565 ?
C6S C3S C4S C1S 0.0 3_565 . . 3_565 ?
C7S C3S C4S C1S -172.5 3_565 . . 3_565 ?
C2S C3S C4S C1S -1.3 . . . 3_565 ?
C1S C3S C4S C5S 1.3 3_565 . . . ?
C6S C3S C4S C5S 1.3 3_565 . . . ?
C7S C3S C4S C5S -171.2 3_565 . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C1S C3S C4S C2S 0.8 3_565 . . 3_565 ?
C6S C3S C4S C2S 0.8 3_565 . . 3_565 ?
C7S C3S C4S C2S -171.7 3_565 . . 3_565 ?
C2S C3S C4S C2S -0.5 . . . 3_565 ?
C7S C4S C5S C2S -117.6 3_565 . . 3_565 ?
C1S C4S C5S C2S 0.0 3_565 . . 3_565 ?
C3S C4S C5S C2S -0.8 . . . 3_565 ?
C7S C4S C5S C6S -116.8 3_565 . . . ?
C1S C4S C5S C6S 0.8 3_565 . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C2S C4S C5S C6S 0.8 3_565 . . . ?
C7S C4S C5S C1S -117.6 3_565 . . 3_565 ?
C3S C4S C5S C1S -0.8 . . . 3_565 ?
C2S C4S C5S C1S 0.0 3_565 . . 3_565 ?
C1S C4S C5S C7S 117.6 3_565 . . 3_565 ?
C3S C4S C5S C7S 116.8 . . . 3_565 ?
C2S C4S C5S C7S 117.6 3_565 . . 3_565 ?
C4S C5S C6S C2S -2.1 . . . 3_565 ?
C1S C5S C6S C2S -1.6 3_565 . . 3_565 ?
C7S C5S C6S C2S -4.8 3_565 . . 3_565 ?
C2S C5S C6S C3S 0.0 3_565 . . 3_565 ?
C4S C5S C6S C3S -2.1 . . . 3_565 ?
C1S C5S C6S C3S -1.6 3_565 . . 3_565 ?
C7S C5S C6S C3S -4.8 3_565 . . 3_565 ?
C2S C5S C6S C1S 2.1 3_565 . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C1S C5S C6S C1S 0.6 3_565 . . . ?
C7S C5S C6S C1S -2.6 3_565 . . . ?
C2S C5S C6S C1S 1.6 3_565 . . 3_565 ?
C4S C5S C6S C1S -0.6 . . . 3_565 ?
C7S C5S C6S C1S -3.2 3_565 . . 3_565 ?
C3S C1S C6S C2S -176.8 3_565 . . 3_565 ?
C4S C1S C6S C2S -176.8 3_565 . . 3_565 ?
C2S C1S C6S C2S 2.0 . . . 3_565 ?
C7S C1S C6S C2S -173.7 . . . 3_565 ?
C5S C1S C6S C2S 0.0 3_565 . . 3_565 ?
C1S C1S C6S C2S 1.4 3_565 . . 3_565 ?
C6S C1S C6S C2S 1.4 3_565 . . 3_565 ?
C4S C1S C6S C3S 0.0 3_565 . . 3_565 ?
C2S C1S C6S C3S 176.8 3_565 . . 3_565 ?
C2S C1S C6S C3S 178.7 . . . 3_565 ?
C7S C1S C6S C3S 3.1 . . . 3_565 ?
C5S C1S C6S C3S 176.8 3_565 . . 3_565 ?
C1S C1S C6S C3S 178.2 3_565 . . 3_565 ?
C6S C1S C6S C3S 178.2 3_565 . . 3_565 ?
C3S C1S C6S C5S -178.7 3_565 . . . ?
C4S C1S C6S C5S -178.7 3_565 . . . ?
C2S C1S C6S C5S -2.0 3_565 . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S -175.7 . . . . ?
C5S C1S C6S C5S -2.0 3_565 . . . ?
C1S C1S C6S C5S -0.6 3_565 . . . ?
C6S C1S C6S C5S -0.6 3_565 . . . ?
C3S C1S C6S C1S -178.2 3_565 . . 3_565 ?
C4S C1S C6S C1S -178.2 3_565 . . 3_565 ?
C2S C1S C6S C1S -1.4 3_565 . . 3_565 ?
C2S C1S C6S C1S 0.6 . . . 3_565 ?
C7S C1S C6S C1S -175.1 . . . 3_565 ?
C5S C1S C6S C1S -1.4 3_565 . . 3_565 ?
C6S C1S C6S C1S 0.0 3_565 . . 3_565 ?
C3S C1S C7S C4S -172.1 3_565 . . 3_565 ?
C2S C1S C7S C4S -178.9 3_565 . . 3_565 ?
C2S C1S C7S C4S 9.3 . . . 3_565 ?
C6S C1S C7S C4S -175.1 . . . 3_565 ?
C5S C1S C7S C4S 6.7 3_565 . . 3_565 ?
C1S C1S C7S C4S 24.0 3_565 . . 3_565 ?
C6S C1S C7S C4S 9.9 3_565 . . 3_565 ?
C4S C1S C7S C3S 172.1 3_565 . . 3_565 ?
C2S C1S C7S C3S -6.7 3_565 . . 3_565 ?
C2S C1S C7S C3S -178.6 . . . 3_565 ?
C6S C1S C7S C3S -2.9 . . . 3_565 ?
C5S C1S C7S C3S 178.9 3_565 . . 3_565 ?
C1S C1S C7S C3S -163.9 3_565 . . 3_565 ?
C6S C1S C7S C3S -177.9 3_565 . . 3_565 ?
C3S C1S C7S C5S -178.9 3_565 . . 3_565 ?
C4S C1S C7S C5S -6.7 3_565 . . 3_565 ?
C2S C1S C7S C5S 174.4 3_565 . . 3_565 ?
C2S C1S C7S C5S 2.5 . . . 3_565 ?
C6S C1S C7S C5S 178.2 . . . 3_565 ?
C1S C1S C7S C5S 17.2 3_565 . . 3_565 ?
C6S C1S C7S C5S 3.2 3_565 . . 3_565 ?
