#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003305.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_7003305
loop_
_publ_author_name
'Teixidor, F.'
'Laromaine, A.'
'Kivekäs, R.'
'Sillanpää, R.'
'Viñas, C.'
'Vespalec, R.'
'Horáková, H.'
_publ_section_title
;
 Synthesis, reactivity and complexation studies of N,S
 exo-heterodisubstituted o-carborane ligands. Carborane as a platform
 to produce the uncommon bidentate chelating (pyridine)N-C-C-C-S(H)
 motif
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              345
_journal_paper_doi               10.1039/b715362g
_journal_year                    2008
_chemical_formula_moiety         'C25 H29 B10 Cl N P Pd S'
_chemical_formula_sum            'C25 H29 B10 Cl N P Pd S'
_chemical_formula_weight         656.47
_chemical_name_systematic
;
?
;
_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                104.695(2)
_cell_angle_beta                 98.904(2)
_cell_angle_gamma                111.702(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3314(4)
_cell_length_b                   11.9503(6)
_cell_length_c                   15.2810(4)
_cell_measurement_reflns_used    4435
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.407
_cell_measurement_theta_min      0.407
_cell_volume                     1471.71(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13045
_diffrn_reflns_theta_full        24.37
_diffrn_reflns_theta_max         24.37
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0183P)²+1.3958P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3910
_reflns_number_total             4805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715362g.txt
_cod_data_source_block           6
_cod_original_cell_volume        1471.71(10)
_cod_database_code               7003305
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.63560(3) 0.37632(2) 0.195573(16) 0.01641(9) Uani 1 d . . .
Cl Cl 0.62469(10) 0.35032(8) 0.03770(5) 0.0240(2) Uani 1 d . . .
S S 0.62440(10) 0.39501(8) 0.34792(5) 0.0202(2) Uani 1 d . . .
P P 0.75492(9) 0.58938(8) 0.23925(5) 0.01524(19) Uani 1 d . . .
C1 C 0.3178(4) 0.1567(3) 0.2435(2) 0.0202(8) Uani 1 d . . .
C2 C 0.4136(4) 0.3073(3) 0.3242(2) 0.0192(7) Uani 1 d . . .
B3 B 0.2878(5) 0.2800(4) 0.2174(3) 0.0213(9) Uani 1 d . . .
H3 H 0.3314 0.3179 0.1619 0.026 Uiso 1 calc R . .
B4 B 0.1267(5) 0.1282(4) 0.1882(3) 0.0269(10) Uani 1 d . . .
H4 H 0.0625 0.0661 0.1130 0.032 Uiso 1 calc R . .
B5 B 0.1623(5) 0.0627(4) 0.2776(3) 0.0270(10) Uani 1 d . . .
H5 H 0.1209 -0.0429 0.2615 0.032 Uiso 1 calc R . .
B6 B 0.3475(5) 0.1757(4) 0.3617(2) 0.0236(9) Uani 1 d . . .
H6 H 0.4299 0.1451 0.4005 0.028 Uiso 1 calc R . .
B7 B 0.2880(5) 0.3817(4) 0.3251(3) 0.0230(9) Uani 1 d . . .
H7 H 0.3298 0.4872 0.3406 0.028 Uiso 1 calc R . .
B8 B 0.1035(5) 0.2677(4) 0.2407(3) 0.0289(10) Uani 1 d . . .
H8 H 0.0222 0.2980 0.2006 0.035 Uiso 1 calc R . .
B9 B 0.0263(5) 0.1335(4) 0.2780(3) 0.0337(11) Uani 1 d . . .
H9 H -0.1058 0.0749 0.2626 0.040 Uiso 1 calc R . .
B10 B 0.1650(5) 0.1640(4) 0.3856(3) 0.0293(10) Uani 1 d . . .
H10 H 0.1248 0.1258 0.4416 0.035 Uiso 1 calc R . .
B11 B 0.3261(5) 0.3167(4) 0.4146(3) 0.0242(9) Uani 1 d . . .
H11 H 0.3936 0.3794 0.4893 0.029 Uiso 1 calc R . .
B12 B 0.1264(5) 0.2904(4) 0.3628(3) 0.0313(10) Uani 1 d . . .
H12 H 0.0603 0.3355 0.4036 0.038 Uiso 1 calc R . .
C13 C 0.4187(4) 0.1009(3) 0.1957(2) 0.0226(8) Uani 1 d . . .
N14 N 0.5323(3) 0.1731(3) 0.16448(18) 0.0211(6) Uani 1 d . . .
C15 C 0.6206(4) 0.1211(4) 0.1223(2) 0.0287(9) Uani 1 d . . .
H15 H 0.7012 0.1722 0.0998 0.034 Uiso 1 calc R . .
C16 C 0.5993(5) -0.0021(4) 0.1104(2) 0.0349(10) Uani 1 d . . .
H16 H 0.6627 -0.0361 0.0797 0.042 Uiso 1 calc R . .
C17 C 0.4843(5) -0.0753(4) 0.1439(3) 0.0424(11) Uani 1 d . . .
H17 H 0.4678 -0.1606 0.1377 0.051 Uiso 1 calc R . .
C18 C 0.3929(5) -0.0231(4) 0.1867(3) 0.0362(10) Uani 1 d . . .
H18 H 0.3123 -0.0726 0.2100 0.043 Uiso 1 calc R . .
C19 C 0.8353(4) 0.6554(3) 0.1528(2) 0.0167(7) Uani 1 d . . .
C20 C 0.9541(4) 0.6253(4) 0.1229(2) 0.0263(8) Uani 1 d . . .
H20 H 0.9903 0.5722 0.1478 0.032 Uiso 1 calc R . .
C21 C 1.0202(4) 0.6719(4) 0.0572(2) 0.0295(9) Uani 1 d . . .
H21 H 1.1022 0.6518 0.0378 0.035 Uiso 1 calc R . .
C22 C 0.9661(4) 0.7477(4) 0.0203(2) 0.0277(8) Uani 1 d . . .
H22 H 1.0111 0.7800 -0.0247 0.033 Uiso 1 calc R . .
C23 C 0.8470(4) 0.7765(3) 0.0485(2) 0.0282(9) Uani 1 d . . .
H23 H 0.8095 0.8280 0.0223 0.034 Uiso 1 calc R . .
C24 C 0.7816(4) 0.7311(3) 0.1147(2) 0.0229(8) Uani 1 d . . .
H24 H 0.6998 0.7518 0.1340 0.027 Uiso 1 calc R . .
C25 C 0.9273(4) 0.6661(3) 0.3420(2) 0.0180(7) Uani 1 d . . .
C26 C 0.9913(4) 0.5931(3) 0.3777(2) 0.0226(8) Uani 1 d . . .
H26 H 0.9426 0.5025 0.3495 0.027 Uiso 1 calc R . .
C27 C 1.1267(4) 0.6530(4) 0.4548(2) 0.0302(9) Uani 1 d . . .
H27 H 1.1706 0.6031 0.4789 0.036 Uiso 1 calc R . .
C28 C 1.1970(4) 0.7833(4) 0.4961(2) 0.0347(10) Uani 1 d . . .
H28 H 1.2875 0.8233 0.5497 0.042 Uiso 1 calc R . .
C29 C 1.1369(4) 0.8571(4) 0.4602(2) 0.0333(9) Uani 1 d . . .
H29 H 1.1873 0.9476 0.4886 0.040 Uiso 1 calc R . .
C30 C 1.0032(4) 0.7992(3) 0.3826(2) 0.0243(8) Uani 1 d . . .
H30 H 0.9635 0.8502 0.3572 0.029 Uiso 1 calc R . .
C31 C 0.6048(4) 0.6463(3) 0.2611(2) 0.0163(7) Uani 1 d . . .
C32 C 0.6145(4) 0.7293(3) 0.3460(2) 0.0228(8) Uani 1 d . . .
H32 H 0.7078 0.7637 0.3974 0.027 Uiso 1 calc R . .
C33 C 0.4892(4) 0.7621(4) 0.3566(2) 0.0295(9) Uani 1 d . . .
H33 H 0.4976 0.8200 0.4148 0.035 Uiso 1 calc R . .
C34 C 0.3527(4) 0.7115(4) 0.2832(2) 0.0287(9) Uani 1 d . . .
H34 H 0.2667 0.7339 0.2910 0.034 Uiso 1 calc R . .
C35 C 0.3404(4) 0.6277(4) 0.1980(2) 0.0271(8) Uani 1 d . . .
H35 H 0.2460 0.5929 0.1474 0.033 Uiso 1 calc R . .
C36 C 0.4651(4) 0.5948(3) 0.1863(2) 0.0220(8) Uani 1 d . . .
H36 H 0.4564 0.5373 0.1278 0.026 Uiso 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N14 Pd P 175.31(7) . . ?
N14 Pd S 87.23(7) . . ?
P Pd S 89.10(3) . . ?
N14 Pd Cl 91.08(7) . . ?
P Pd Cl 92.80(3) . . ?
S Pd Cl 175.44(3) . . ?
C2 S Pd 98.32(10) . . ?
C31 P C25 110.08(15) . . ?
C31 P C19 105.79(14) . . ?
C25 P C19 102.74(14) . . ?
C31 P Pd 107.16(11) . . ?
C25 P Pd 114.43(11) . . ?
C19 P Pd 116.26(11) . . ?
C13 C1 C2 117.8(3) . . ?
C13 C1 B4 123.6(3) . . ?
C2 C1 B4 110.0(3) . . ?
C13 C1 B5 120.5(3) . . ?
C2 C1 B5 110.4(2) . . ?
B4 C1 B5 62.5(2) . . ?
C13 C1 B3 119.9(3) . . ?
C2 C1 B3 60.71(19) . . ?
B4 C1 B3 61.7(2) . . ?
B5 C1 B3 113.0(3) . . ?
C13 C1 B6 115.0(3) . . ?
C2 C1 B6 61.02(19) . . ?
B4 C1 B6 113.4(3) . . ?
B5 C1 B6 62.2(2) . . ?
B3 C1 B6 112.7(3) . . ?
C1 C2 B11 109.7(2) . . ?
C1 C2 B7 109.9(2) . . ?
B11 C2 B7 62.9(2) . . ?
C1 C2 B3 60.25(19) . . ?
B11 C2 B3 113.4(3) . . ?
B7 C2 B3 62.2(2) . . ?
C1 C2 B6 60.15(19) . . ?
B11 C2 B6 61.8(2) . . ?
B7 C2 B6 113.0(3) . . ?
B3 C2 B6 111.6(2) . . ?
C1 C2 S 120.1(2) . . ?
B11 C2 S 119.7(2) . . ?
B7 C2 S 121.4(2) . . ?
B3 C2 S 119.6(2) . . ?
B6 C2 S 117.3(2) . . ?
C1 B3 C2 59.03(19) . . ?
C1 B3 B4 58.9(2) . . ?
C2 B3 B4 106.5(3) . . ?
C1 B3 B8 105.3(3) . . ?
C2 B3 B8 105.3(3) . . ?
B4 B3 B8 59.9(2) . . ?
C1 B3 B7 105.8(3) . . ?
C2 B3 B7 58.3(2) . . ?
B4 B3 B7 108.3(3) . . ?
B8 B3 B7 60.2(2) . . ?
C1 B3 H3 123.6 . . ?
C2 B3 H3 123.5 . . ?
B4 B3 H3 121.7 . . ?
B8 B3 H3 122.9 . . ?
B7 B3 H3 122.1 . . ?
C1 B4 B8 105.9(3) . . ?
C1 B4 B3 59.4(2) . . ?
B8 B4 B3 60.2(2) . . ?
C1 B4 B9 105.2(3) . . ?
B8 B4 B9 60.1(2) . . ?
B3 B4 B9 108.2(3) . . ?
C1 B4 B5 58.9(2) . . ?
B8 B4 B5 107.8(3) . . ?
B3 B4 B5 108.1(3) . . ?
B9 B4 B5 59.4(2) . . ?
C1 B4 H4 123.9 . . ?
B8 B4 H4 122.0 . . ?
B3 B4 H4 121.2 . . ?
B9 B4 H4 122.4 . . ?
B5 B4 H4 121.8 . . ?
C1 B5 B9 105.5(3) . . ?
C1 B5 B10 105.2(3) . . ?
B9 B5 B10 60.7(2) . . ?
C1 B5 B6 59.1(2) . . ?
B9 B5 B6 108.1(3) . . ?
B10 B5 B6 59.4(2) . . ?
C1 B5 B4 58.6(2) . . ?
B9 B5 B4 60.1(2) . . ?
B10 B5 B4 108.2(3) . . ?
B6 B5 B4 107.6(3) . . ?
C1 B5 H5 124.3 . . ?
B9 B5 H5 121.8 . . ?
B10 B5 H5 122.2 . . ?
B6 B5 H5 121.8 . . ?
B4 B5 H5 121.6 . . ?
C1 B6 C2 58.83(18) . . ?
C1 B6 B10 105.6(3) . . ?
C2 B6 B10 105.3(3) . . ?
C1 B6 B11 105.8(3) . . ?
C2 B6 B11 58.2(2) . . ?
B10 B6 B11 60.2(2) . . ?
C1 B6 B5 58.8(2) . . ?
C2 B6 B5 106.0(2) . . ?
B10 B6 B5 60.1(2) . . ?
B11 B6 B5 108.3(3) . . ?
C1 B6 H6 123.5 . . ?
C2 B6 H6 123.8 . . ?
B10 B6 H6 122.7 . . ?
B11 B6 H6 122.1 . . ?
B5 B6 H6 121.8 . . ?
C2 B7 B3 59.5(2) . . ?
C2 B7 B12 105.4(3) . . ?
B3 B7 B12 107.7(3) . . ?
C2 B7 B8 105.8(3) . . ?
B3 B7 B8 59.7(2) . . ?
B12 B7 B8 60.1(2) . . ?
C2 B7 B11 58.5(2) . . ?
B3 B7 B11 107.6(3) . . ?
B12 B7 B11 60.0(2) . . ?
B8 B7 B11 107.9(3) . . ?
C2 B7 H7 123.9 . . ?
B3 B7 H7 121.7 . . ?
B12 B7 H7 122.3 . . ?
B8 B7 H7 122.1 . . ?
B11 B7 H7 121.8 . . ?
B4 B8 B3 59.9(2) . . ?
B4 B8 B9 60.3(2) . . ?
B3 B8 B9 108.1(3) . . ?
B4 B8 B7 108.3(3) . . ?
B3 B8 B7 60.2(2) . . ?
B9 B8 B7 108.2(3) . . ?
B4 B8 B12 108.2(3) . . ?
B3 B8 B12 107.9(3) . . ?
B9 B8 B12 60.0(2) . . ?
B7 B8 B12 59.9(2) . . ?
B4 B8 H8 121.5 . . ?
B3 B8 H8 121.8 . . ?
B9 B8 H8 121.6 . . ?
B7 B8 H8 121.6 . . ?
B12 B8 H8 121.8 . . ?
B5 B9 B8 108.1(3) . . ?
B5 B9 B4 60.4(2) . . ?
B8 B9 B4 59.5(2) . . ?
B5 B9 B12 108.0(3) . . ?
B8 B9 B12 60.2(2) . . ?
B4 B9 B12 107.8(3) . . ?
B5 B9 B10 59.8(2) . . ?
B8 B9 B10 107.8(3) . . ?
B4 B9 B10 107.8(3) . . ?
B12 B9 B10 59.8(2) . . ?
B5 B9 H9 121.5 . . ?
B8 B9 H9 121.8 . . ?
B4 B9 H9 121.8 . . ?
B12 B9 H9 121.8 . . ?
B10 B9 H9 122.0 . . ?
B6 B10 B5 60.5(2) . . ?
B6 B10 B11 60.2(2) . . ?
B5 B10 B11 108.6(3) . . ?
B6 B10 B12 108.4(3) . . ?
B5 B10 B12 107.8(3) . . ?
B11 B10 B12 60.3(2) . . ?
B6 B10 B9 108.0(3) . . ?
B5 B10 B9 59.5(2) . . ?
B11 B10 B9 108.2(3) . . ?
B12 B10 B9 59.9(2) . . ?
B6 B10 H10 121.4 . . ?
B5 B10 H10 121.7 . . ?
B11 B10 H10 121.3 . . ?
B12 B10 H10 121.7 . . ?
B9 B10 H10 122.0 . . ?
C2 B11 B10 106.1(3) . . ?
C2 B11 B6 60.0(2) . . ?
B10 B11 B6 59.5(2) . . ?
C2 B11 B12 105.3(3) . . ?
B10 B11 B12 60.0(2) . . ?
B6 B11 B12 107.5(3) . . ?
C2 B11 B7 58.6(2) . . ?
B10 B11 B7 107.9(3) . . ?
B6 B11 B7 108.0(3) . . ?
B12 B11 B7 59.8(2) . . ?
C2 B11 H11 123.6 . . ?
B10 B11 H11 122.2 . . ?
B6 B11 H11 121.5 . . ?
B12 B11 H11 122.5 . . ?
B7 B11 H11 121.8 . . ?
B10 B12 B9 60.4(2) . . ?
B10 B12 B7 107.9(3) . . ?
B9 B12 B7 108.0(3) . . ?
B10 B12 B11 59.7(2) . . ?
B9 B12 B11 108.2(3) . . ?
B7 B12 B11 60.2(2) . . ?
B10 B12 B8 107.9(3) . . ?
B9 B12 B8 59.8(2) . . ?
B7 B12 B8 59.9(2) . . ?
B11 B12 B8 108.0(3) . . ?
B10 B12 H12 121.7 . . ?
B9 B12 H12 121.6 . . ?
B7 B12 H12 121.7 . . ?
B11 B12 H12 121.7 . . ?
B8 B12 H12 121.9 . . ?
N14 C13 C18 121.3(3) . . ?
N14 C13 C1 119.6(3) . . ?
C18 C13 C1 119.1(3) . . ?
C13 N14 C15 118.4(3) . . ?
C13 N14 Pd 129.3(2) . . ?
C15 N14 Pd 110.9(2) . . ?
N14 C15 C16 122.9(4) . . ?
N14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 119.9(4) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 119.1(3) . . ?
C24 C19 P 123.3(2) . . ?
C20 C19 P 117.7(2) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 119.3(3) . . ?
C26 C25 P 120.3(3) . . ?
C30 C25 P 120.4(2) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 119.1(3) . . ?
C32 C31 P 125.1(2) . . ?
C36 C31 P 115.7(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
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
Pd N14 2.143(3) . ?
Pd P 2.2314(9) . ?
Pd S 2.3041(8) . ?
Pd Cl 2.3339(8) . ?
S C2 1.778(3) . ?
P C31 1.809(3) . ?
P C25 1.814(3) . ?
P C19 1.825(3) . ?
C1 C13 1.516(5) . ?
C1 C2 1.703(4) . ?
C1 B4 1.717(5) . ?
C1 B5 1.722(5) . ?
C1 B3 1.725(5) . ?
C1 B6 1.727(4) . ?
C2 B11 1.710(5) . ?
C2 B7 1.712(5) . ?
C2 B3 1.733(4) . ?
C2 B6 1.741(5) . ?
B3 B4 1.765(5) . ?
B3 B8 1.771(6) . ?
B3 B7 1.780(5) . ?
B3 H3 1.1200 . ?
B4 B8 1.765(6) . ?
B4 B9 1.779(6) . ?
B4 B5 1.785(5) . ?
B4 H4 1.1200 . ?
B5 B9 1.767(6) . ?
B5 B10 1.773(6) . ?
B5 B6 1.780(5) . ?
B5 H5 1.1200 . ?
B6 B10 1.760(6) . ?
B6 B11 1.773(6) . ?
B6 H6 1.1200 . ?
B7 B12 1.780(6) . ?
B7 B8 1.780(6) . ?
B7 B11 1.787(5) . ?
B7 H7 1.1200 . ?
B8 B9 1.776(6) . ?
B8 B12 1.783(5) . ?
B8 H8 1.1200 . ?
B9 B12 1.779(6) . ?
B9 B10 1.788(6) . ?
B9 H9 1.1200 . ?
B10 B11 1.772(6) . ?
B10 B12 1.777(6) . ?
B10 H10 1.1200 . ?
B11 B12 1.783(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C13 N14 1.336(4) . ?
C13 C18 1.377(5) . ?
N14 C15 1.350(4) . ?
C15 C16 1.370(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.386(4) . ?
C19 C20 1.392(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 C30 1.396(5) . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.368(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
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
S C2 C1 C13 1.5(4) . . . . ?
C2 C1 C13 N14 -44.1(4) . . . . ?
N14 C13 C1 C2 -44.1(4) . . . . ?
