#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/57/4115723.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_4115723
loop_
_publ_author_name
'Olivier Clot'
'Michael O. Wolf'
'Brian O. Patrick'
_publ_section_title
;
 Electropolymerization of Pd(II) Complexes Containing
 Phosphinoterthiophene Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9963
_journal_page_last               9973
_journal_paper_doi               10.1021/ja016465m
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C52.67 H41.67 Cl2 F6 P3 Pd S6'
_chemical_formula_weight         1251.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2000-11-24
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                99.693(5)
_cell_angle_beta                 94.388(5)
_cell_angle_gamma                112.405(5)
_cell_formula_units_Z            2
_cell_length_a                   10.770(1)
_cell_length_b                   13.788(1)
_cell_length_c                   21.289(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2846.4(6)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      198.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.10351
_diffrn_reflns_av_sigmaI/netI    0.180
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17750
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         23.06
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1265.38
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.220
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.0240
_refine_ls_shift/su_mean         0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1633
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                3672
_reflns_number_total             7695
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ja016465m_s2.cif
_cod_data_source_block           mw013/OC-225
_cod_original_cell_volume        2846.4(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52.67 H41.67 Cl2 F6 P3 Pd S6 '
_cod_database_code               4115723
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
Pd(1) 0.11521(8) 0.11385(7) 0.80423(4) 0.0320(2) 1.000 Uani d
Cl(1) 0.093(2) 0.390(1) 0.4370(8) 0.273(8) 0.667 Uani d
Cl(2) -0.133(2) 0.426(1) 0.3886(8) 0.280(8) 0.667 Uani d
Cl(3) 0.075(1) 0.4348(8) 0.3192(5) 0.183(5) 0.667 Uani d
S(1) 0.0218(3) 0.0175(2) 0.8866(1) 0.0364(8) 1.000 Uani d
S(2) -0.0232(3) 0.2657(2) 1.0293(1) 0.0409(8) 1.000 Uani d
S(3) 0.1935(3) 0.6111(2) 1.0742(1) 0.0504(9) 1.000 Uani d
S(4) 0.3130(3) 0.3240(2) 0.6661(1) 0.056(1) 1.000 Uani d
S(5) -0.0204(3) 0.2933(2) 0.6394(1) 0.0474(9) 1.000 Uani d
S(6) -0.4569(3) 0.1215(3) 0.5783(2) 0.064(1) 1.000 Uani d
P(1) 0.2504(2) 0.2538(2) 0.8915(1) 0.0295(7) 1.000 Uani d
P(2) -0.0166(3) 0.0173(2) 0.7061(1) 0.0334(8) 1.000 Uani d
P(3) 0.2645(3) -0.1814(3) 0.8132(2) 0.058(1) 1.000 Uani d
F(1) 0.1291(9) -0.183(1) 0.7788(5) 0.146(5) 1.000 Uani d
F(2) 0.3526(8) -0.0728(5) 0.7949(4) 0.079(3) 1.000 Uani d
F(3) 0.2454(9) -0.1187(7) 0.8789(4) 0.096(3) 1.000 Uani d
F(4) 0.4006(9) -0.1795(8) 0.8469(4) 0.111(4) 1.000 Uani d
F(5) 0.182(1) -0.2878(7) 0.8358(6) 0.158(5) 1.000 Uani d
F(6) 0.2830(9) -0.2435(8) 0.7491(5) 0.138(4) 1.000 Uani d
C(1) -0.141(1) -0.2020(8) 0.8364(6) 0.055(4) 1.000 Uani d
C(2) -0.126(1) -0.0988(8) 0.8768(5) 0.040(3) 1.000 Uani d
C(3) -0.209(1) -0.080(1) 0.9166(6) 0.061(4) 1.000 Uani d
C(4) -0.161(1) 0.0268(9) 0.9513(5) 0.046(4) 1.000 Uani d
C(5) -0.040(1) 0.0929(8) 0.9396(5) 0.036(3) 1.000 Uani d
C(6) 0.038(1) 0.2084(8) 0.9673(4) 0.034(3) 1.000 Uani d
C(7) 0.153(1) 0.2830(8) 0.9510(4) 0.031(3) 1.000 Uani d
C(8) 0.191(1) 0.3878(8) 0.9909(4) 0.035(3) 1.000 Uani d
C(9) 0.105(1) 0.3891(8) 1.0356(5) 0.034(3) 1.000 Uani d
C(10) 0.1148(9) 0.4832(8) 1.0851(5) 0.035(3) 1.000 Uani d
C(11) 0.066(1) 0.4811(9) 1.1413(5) 0.045(4) 1.000 Uani d
C(12) 0.095(1) 0.585(1) 1.1764(5) 0.049(4) 1.000 Uani d
C(13) 0.160(1) 0.6617(9) 1.1480(5) 0.043(4) 1.000 Uani d
C(14) 0.212(1) 0.780(1) 1.1714(6) 0.076(5) 1.000 Uani d
C(15) 0.580(1) 0.357(1) 0.7114(6) 0.080(5) 1.000 Uani d
C(16) 0.434(1) 0.3017(9) 0.7128(5) 0.050(4) 1.000 Uani d
C(17) 0.372(1) 0.2338(9) 0.7515(5) 0.046(4) 1.000 Uani d
C(18) 0.229(1) 0.1977(8) 0.7453(5) 0.043(3) 1.000 Uani d
C(19) 0.180(1) 0.2408(8) 0.7000(5) 0.038(3) 1.000 Uani d
C(20) 0.042(1) 0.2126(8) 0.6753(5) 0.037(3) 1.000 Uani d
C(21) -0.061(1) 0.1134(8) 0.6737(4) 0.035(3) 1.000 Uani d
C(22) -0.190(1) 0.1039(8) 0.6438(5) 0.043(3) 1.000 Uani d
C(23) -0.182(1) 0.1965(8) 0.6225(5) 0.040(3) 1.000 Uani d
C(24) -0.294(1) 0.2119(8) 0.5889(5) 0.046(3) 1.000 Uani d
C(25) -0.286(1) 0.294(1) 0.5596(6) 0.057(4) 1.000 Uani d
C(26) -0.412(2) 0.282(1) 0.5280(6) 0.070(5) 1.000 Uani d
C(27) -0.518(1) 0.193(1) 0.5347(6) 0.065(4) 1.000 Uani d
C(28) -0.663(2) 0.154(1) 0.5080(8) 0.104(6) 1.000 Uani d
C(29) 0.3783(9) 0.2239(7) 0.9353(4) 0.029(3) 1.000 Uani d
C(30) 0.452(1) 0.2865(8) 0.9935(4) 0.035(3) 1.000 Uani d
C(31) 0.549(1) 0.2601(9) 1.0257(5) 0.045(3) 1.000 Uani d
C(32) 0.571(1) 0.1737(9) 0.9988(5) 0.045(4) 1.000 Uani d
C(33) 0.499(1) 0.1108(9) 0.9407(6) 0.049(4) 1.000 Uani d
C(34) 0.401(1) 0.1342(8) 0.9078(5) 0.039(3) 1.000 Uani d
C(35) 0.336(1) 0.3824(7) 0.8709(4) 0.031(3) 1.000 Uani d
C(36) 0.478(1) 0.4348(8) 0.8788(5) 0.037(3) 1.000 Uani d
C(37) 0.539(1) 0.5278(9) 0.8576(5) 0.050(4) 1.000 Uani d
C(38) 0.458(1) 0.5712(9) 0.8287(6) 0.056(4) 1.000 Uani d
C(39) 0.320(1) 0.5226(9) 0.8213(5) 0.051(4) 1.000 Uani d
C(40) 0.260(1) 0.4306(8) 0.8416(5) 0.043(3) 1.000 Uani d
C(41) -0.180(1) -0.0911(8) 0.7017(5) 0.040(3) 1.000 Uani d
C(42) -0.272(1) -0.072(1) 0.7359(6) 0.053(4) 1.000 Uani d
C(43) -0.400(2) -0.151(1) 0.7321(7) 0.078(6) 1.000 Uani d
C(44) -0.435(1) -0.251(1) 0.6946(8) 0.082(5) 1.000 Uani d
C(45) -0.338(2) -0.273(1) 0.6617(7) 0.085(5) 1.000 Uani d
C(46) -0.213(1) -0.1927(9) 0.6652(5) 0.055(4) 1.000 Uani d
C(47) 0.068(1) -0.0324(7) 0.6469(5) 0.036(3) 1.000 Uani d
C(48) 0.022(1) -0.0540(9) 0.5808(5) 0.051(4) 1.000 Uani d
C(49) 0.086(2) -0.099(1) 0.5375(5) 0.067(5) 1.000 Uani d
C(50) 0.201(2) -0.114(1) 0.5599(7) 0.082(6) 1.000 Uani d
C(51) 0.249(1) -0.090(1) 0.6230(7) 0.075(5) 1.000 Uani d
C(52) 0.183(1) -0.0489(9) 0.6679(5) 0.050(4) 1.000 Uani d
C(53) -0.001(4) 0.383(2) 0.370(1) 0.12(1) 0.667 Uani d
H(1B) -0.1118 -0.1903 0.7949 0.066 1.000 Uiso c
H(1C) -0.2369 -0.2525 0.8291 0.066 1.000 Uiso c
H(1A) -0.0854 -0.2318 0.8584 0.066 1.000 Uiso c
H(3) -0.2956 -0.1361 0.9210 0.074 1.000 Uiso c
H(4) -0.2119 0.0514 0.9818 0.055 1.000 Uiso c
H(8) 0.2698 0.4513 0.9870 0.042 1.000 Uiso c
H(11) 0.0152 0.4152 1.1559 0.054 1.000 Uiso c
H(12) 0.0687 0.5983 1.2190 0.059 1.000 Uiso c
H(14A) 0.1638 0.8098 1.1441 0.091 1.000 Uiso c
H(14B) 0.3095 0.8131 1.1694 0.091 1.000 Uiso c
H(14C) 0.1968 0.7969 1.2160 0.091 1.000 Uiso c
H(15C) 0.6093 0.3119 0.6808 0.096 1.000 Uiso c
H(15A) 0.6307 0.3719 0.7545 0.096 1.000 Uiso c
H(15B) 0.5972 0.4253 0.6979 0.096 1.000 Uiso c
H(17) 0.4238 0.2114 0.7816 0.056 1.000 Uiso c
H(22) -0.2740 0.0397 0.6387 0.052 1.000 Uiso c
H(25) -0.2007 0.3553 0.5603 0.068 1.000 Uiso c
H(26) -0.4235 0.3336 0.5038 0.083 1.000 Uiso c
H(28B) -0.7174 0.1010 0.5314 0.125 1.000 Uiso c
H(28C) -0.6776 0.1199 0.4622 0.125 1.000 Uiso c
H(28A) -0.6903 0.2143 0.5128 0.125 1.000 Uiso c
H(30) 0.4363 0.3499 1.0128 0.042 1.000 Uiso c
H(31) 0.6004 0.3043 1.0676 0.054 1.000 Uiso c
H(32) 0.6404 0.1559 1.0210 0.053 1.000 Uiso c
H(33) 0.5156 0.0479 0.9221 0.058 1.000 Uiso c
H(34) 0.3500 0.0888 0.8661 0.047 1.000 Uiso c
H(36) 0.5344 0.4046 0.9000 0.044 1.000 Uiso c
H(37) 0.6384 0.5632 0.8625 0.060 1.000 Uiso c
H(38) 0.5009 0.6378 0.8135 0.068 1.000 Uiso c
H(39) 0.2641 0.5544 0.8011 0.061 1.000 Uiso c
H(40) 0.1604 0.3964 0.8360 0.051 1.000 Uiso c
H(42) -0.2471 -0.0008 0.7638 0.064 1.000 Uiso c
H(43) -0.4663 -0.1347 0.7562 0.093 1.000 Uiso c
H(44) -0.5262 -0.3065 0.6910 0.098 1.000 Uiso c
H(45) -0.3597 -0.3449 0.6364 0.102 1.000 Uiso c
H(46) -0.1463 -0.2076 0.6412 0.066 1.000 Uiso c
H(48) -0.0542 -0.0378 0.5652 0.061 1.000 Uiso c
H(49) 0.0500 -0.1199 0.4913 0.080 1.000 Uiso c
H(50) 0.2483 -0.1420 0.5289 0.098 1.000 Uiso c
H(51) 0.3297 -0.1010 0.6378 0.089 1.000 Uiso c
H(52) 0.2180 -0.0316 0.7141 0.061 1.000 Uiso c
H(53) -0.0468 0.3060 0.3507 0.154 0.667 Uiso d
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 105 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 83 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F 0 12 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 6 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 12 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd 0 2 -1.177 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 4 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Pd(1) P(1) 84.96(9) yes
S(1) Pd(1) P(2) 108.2(1) yes
S(1) Pd(1) C(18) 168.4(3) yes
P(1) Pd(1) P(2) 163.56(9) yes
P(1) Pd(1) C(18) 88.1(3) yes
P(2) Pd(1) C(18) 80.4(3) yes
Pd(1) S(1) C(2) 127.4(4) yes
Pd(1) S(1) C(5) 110.0(3) yes
C(2) S(1) C(5) 92.8(5) yes
C(6) S(2) C(9) 91.8(5) yes
C(10) S(3) C(13) 90.6(5) yes
C(16) S(4) C(19) 92.5(5) yes
C(20) S(5) C(23) 92.3(5) yes
C(24) S(6) C(27) 93.8(6) yes
Pd(1) P(1) C(7) 112.5(3) yes
Pd(1) P(1) C(29) 113.2(3) yes
Pd(1) P(1) C(35) 115.0(3) yes
C(7) P(1) C(29) 105.0(4) yes
C(7) P(1) C(35) 102.8(4) yes
C(29) P(1) C(35) 107.4(4) yes
Pd(1) P(2) C(21) 103.9(3) yes
Pd(1) P(2) C(41) 121.0(3) yes
Pd(1) P(2) C(47) 116.0(3) yes
C(21) P(2) C(41) 102.7(5) yes
C(21) P(2) C(47) 105.5(5) yes
C(41) P(2) C(47) 105.9(5) yes
F(1) P(3) F(2) 92.3(5) yes
F(1) P(3) F(3) 90.2(5) yes
F(1) P(3) F(4) 179.4(5) yes
F(1) P(3) F(5) 90.4(7) yes
F(1) P(3) F(6) 90.0(6) yes
F(2) P(3) F(3) 91.0(5) yes
F(2) P(3) F(4) 87.3(5) yes
F(2) P(3) F(5) 176.4(6) yes
F(2) P(3) F(6) 89.4(5) yes
F(3) P(3) F(4) 90.3(5) yes
F(3) P(3) F(5) 86.7(5) yes
F(3) P(3) F(6) 179.6(6) yes
F(4) P(3) F(5) 90.0(6) yes
F(4) P(3) F(6) 89.5(5) yes
F(5) P(3) F(6) 92.9(6) yes
C(2) C(1) H(1B) 109.4 no
C(2) C(1) H(1C) 109.5 no
C(2) C(1) H(1A) 109.5 no
H(1B) C(1) H(1C) 109.5 no
H(1B) C(1) H(1A) 109.5 no
H(1C) C(1) H(1A) 109.5 no
S(1) C(2) C(1) 122.1(9) yes
S(1) C(2) C(3) 109.3(8) yes
C(1) C(2) C(3) 128(1) yes
C(2) C(3) C(4) 114(1) yes
C(2) C(3) H(3) 123.0 no
C(4) C(3) H(3) 123.1 no
C(3) C(4) C(5) 115(1) yes
C(3) C(4) H(4) 122.3 no
C(5) C(4) H(4) 122.3 no
S(1) C(5) C(4) 108.3(8) yes
S(1) C(5) C(6) 122.4(8) yes
C(4) C(5) C(6) 129.2(9) yes
S(2) C(6) C(5) 116.6(8) yes
S(2) C(6) C(7) 112.0(7) yes
C(5) C(6) C(7) 131.4(9) yes
P(1) C(7) C(6) 125.5(7) yes
P(1) C(7) C(8) 122.8(8) yes
C(6) C(7) C(8) 111.6(8) yes
C(7) C(8) C(9) 112.3(9) yes
C(7) C(8) H(8) 123.9 no
C(9) C(8) H(8) 123.8 no
S(2) C(9) C(8) 112.3(7) yes
S(2) C(9) C(10) 120.7(7) yes
C(8) C(9) C(10) 127.0(9) yes
S(3) C(10) C(9) 121.1(8) yes
S(3) C(10) C(11) 111.9(7) yes
C(9) C(10) C(11) 127(1) yes
C(10) C(11) C(12) 112(1) yes
C(10) C(11) H(11) 124.2 no
C(12) C(11) H(11) 124.2 no
C(11) C(12) C(13) 115(1) yes
C(11) C(12) H(12) 122.6 no
C(13) C(12) H(12) 122.6 no
S(3) C(13) C(12) 111.1(8) yes
S(3) C(13) C(14) 119.0(9) yes
C(12) C(13) C(14) 130(1) yes
C(13) C(14) H(14A) 109.5 no
C(13) C(14) H(14B) 109.5 no
C(13) C(14) H(14C) 109.6 no
H(14A) C(14) H(14B) 109.3 no
H(14A) C(14) H(14C) 109.5 no
H(14B) C(14) H(14C) 109.4 no
C(16) C(15) H(15C) 109.5 no
C(16) C(15) H(15A) 109.6 no
C(16) C(15) H(15B) 109.5 no
H(15C) C(15) H(15A) 109.4 no
H(15C) C(15) H(15B) 109.3 no
H(15A) C(15) H(15B) 109.4 no
S(4) C(16) C(15) 122(1) yes
S(4) C(16) C(17) 109.7(8) yes
C(15) C(16) C(17) 128(1) yes
C(16) C(17) C(18) 116(1) yes
C(16) C(17) H(17) 122.1 no
C(18) C(17) H(17) 122.0 no
Pd(1) C(18) C(17) 124.3(8) yes
Pd(1) C(18) C(19) 123.7(8) yes
C(17) C(18) C(19) 111(1) yes
S(4) C(19) C(18) 110.5(8) yes
S(4) C(19) C(20) 121.7(8) yes
C(18) C(19) C(20) 127(1) yes
S(5) C(20) C(19) 125.3(8) yes
S(5) C(20) C(21) 111.3(7) yes
C(19) C(20) C(21) 123.3(9) yes
P(2) C(21) C(20) 118.1(7) yes
P(2) C(21) C(22) 129.7(8) yes
C(20) C(21) C(22) 112.2(9) yes
C(21) C(22) C(23) 112.5(9) yes
C(21) C(22) H(22) 123.7 no
C(23) C(22) H(22) 123.8 no
S(5) C(23) C(22) 111.8(7) yes
S(5) C(23) C(24) 122.1(8) yes
C(22) C(23) C(24) 126(1) yes
S(6) C(24) C(23) 122.5(8) yes
S(6) C(24) C(25) 109.9(8) yes
C(23) C(24) C(25) 128(1) yes
C(24) C(25) C(26) 114(1) yes
C(24) C(25) H(25) 123.1 no
C(26) C(25) H(25) 123.2 no
C(25) C(26) C(27) 113(1) yes
C(25) C(26) H(26) 123.4 no
C(27) C(26) H(26) 123.4 no
S(6) C(27) C(26) 109.4(9) yes
S(6) C(27) C(28) 122(1) yes
C(26) C(27) C(28) 128(1) yes
C(27) C(28) H(28B) 109.4 no
C(27) C(28) H(28C) 109.7 no
C(27) C(28) H(28A) 109.6 no
H(28B) C(28) H(28C) 109.3 no
H(28B) C(28) H(28A) 109.3 no
H(28C) C(28) H(28A) 109.5 no
P(1) C(29) C(30) 122.1(7) yes
P(1) C(29) C(34) 118.1(7) yes
C(30) C(29) C(34) 119.8(8) yes
C(29) C(30) C(31) 120.2(9) yes
C(29) C(30) H(30) 119.9 no
C(31) C(30) H(30) 119.9 no
C(30) C(31) C(32) 119.8(9) yes
C(30) C(31) H(31) 120.1 no
C(32) C(31) H(31) 120.1 no
C(31) C(32) C(33) 120.4(9) yes
C(31) C(32) H(32) 119.8 no
C(33) C(32) H(32) 119.8 no
C(32) C(33) C(34) 121.3(9) yes
C(32) C(33) H(33) 119.3 no
C(34) C(33) H(33) 119.4 no
C(29) C(34) C(33) 118.5(9) yes
C(29) C(34) H(34) 120.8 no
C(33) C(34) H(34) 120.7 no
P(1) C(35) C(36) 122.9(7) yes
P(1) C(35) C(40) 119.7(8) yes
C(36) C(35) C(40) 117.2(9) yes
C(35) C(36) C(37) 121.0(9) yes
C(35) C(36) H(36) 119.5 no
C(37) C(36) H(36) 119.5 no
C(36) C(37) C(38) 119(1) yes
C(36) C(37) H(37) 120.5 no
C(38) C(37) H(37) 120.5 no
C(37) C(38) C(39) 121(1) yes
C(37) C(38) H(38) 119.5 no
C(39) C(38) H(38) 119.5 no
C(38) C(39) C(40) 120(1) yes
C(38) C(39) H(39) 120.0 no
C(40) C(39) H(39) 120.1 no
C(35) C(40) C(39) 122(1) yes
C(35) C(40) H(40) 119.1 no
C(39) C(40) H(40) 119.1 no
P(2) C(41) C(42) 118.5(8) yes
P(2) C(41) C(46) 122.4(8) yes
C(42) C(41) C(46) 119(1) yes
C(41) C(42) C(43) 121(1) yes
C(41) C(42) H(42) 119.7 no
C(43) C(42) H(42) 119.6 no
C(42) C(43) C(44) 120(1) yes
C(42) C(43) H(43) 119.8 no
C(44) C(43) H(43) 119.9 no
C(43) C(44) C(45) 119(1) yes
C(43) C(44) H(44) 120.4 no
C(45) C(44) H(44) 120.3 no
C(44) C(45) C(46) 119(1) yes
C(44) C(45) H(45) 120.3 no
C(46) C(45) H(45) 120.5 no
C(41) C(46) C(45) 121(1) yes
C(41) C(46) H(46) 119.4 no
C(45) C(46) H(46) 119.2 no
P(2) C(47) C(48) 121.5(8) yes
P(2) C(47) C(52) 118.9(8) yes
C(48) C(47) C(52) 119.6(9) yes
C(47) C(48) C(49) 119(1) yes
C(47) C(48) H(48) 120.4 no
C(49) C(48) H(48) 120.5 no
C(48) C(49) C(50) 120(1) yes
C(48) C(49) H(49) 120.0 no
C(50) C(49) H(49) 120.1 no
C(49) C(50) C(51) 121(1) yes
C(49) C(50) H(50) 119.4 no
C(51) C(50) H(50) 119.4 no
C(50) C(51) C(52) 120(1) yes
C(50) C(51) H(51) 119.9 no
C(52) C(51) H(51) 119.9 no
C(47) C(52) C(51) 120(1) yes
C(47) C(52) H(52) 120.0 no
C(51) C(52) H(52) 120.1 no
Cl(1) C(53) Cl(2) 110(2) yes
Cl(1) C(53) Cl(3) 116(3) yes
Cl(1) C(53) H(53) 105.7 no
Cl(2) C(53) Cl(3) 112(2) yes
Cl(2) C(53) H(53) 105.7 no
Cl(3) C(53) H(53) 105.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) S(1) 2.427(3) yes
Pd(1) P(1) 2.352(2) yes
Pd(1) P(2) 2.307(3) yes
Pd(1) C(18) 2.01(1) yes
Cl(1) C(53) 1.64(3) yes
Cl(2) C(53) 1.78(3) yes
Cl(3) C(53) 1.52(3) yes
S(1) C(2) 1.74(1) yes
S(1) C(5) 1.745(9) yes
S(2) C(6) 1.73(1) yes
S(2) C(9) 1.71(1) yes
S(3) C(10) 1.71(1) yes
S(3) C(13) 1.73(1) yes
S(4) C(16) 1.73(1) yes
S(4) C(19) 1.76(1) yes
S(5) C(20) 1.744(9) yes
S(5) C(23) 1.70(1) yes
S(6) C(24) 1.69(1) yes
S(6) C(27) 1.72(1) yes
P(1) C(7) 1.80(1) yes
P(1) C(29) 1.818(8) yes
P(1) C(35) 1.81(1) yes
P(2) C(21) 1.788(9) yes
P(2) C(41) 1.80(1) yes
P(2) C(47) 1.81(1) yes
P(3) F(1) 1.570(8) yes
P(3) F(2) 1.569(7) yes
P(3) F(3) 1.587(8) yes
P(3) F(4) 1.571(8) yes
P(3) F(5) 1.576(9) yes
P(3) F(6) 1.553(8) yes
C(1) C(2) 1.48(1) yes
C(1) H(1B) 0.98 no
C(1) H(1C) 0.98 no
C(1) H(1A) 0.98 no
C(2) C(3) 1.34(2) yes
C(3) C(4) 1.41(2) yes
C(3) H(3) 0.98 no
C(4) C(5) 1.34(1) yes
C(4) H(4) 0.98 no
C(5) C(6) 1.48(1) yes
C(6) C(7) 1.38(1) yes
C(7) C(8) 1.44(1) yes
C(8) C(9) 1.38(1) yes
C(8) H(8) 0.98 no
C(9) C(10) 1.49(1) yes
C(10) C(11) 1.35(1) yes
C(11) C(12) 1.40(1) yes
C(11) H(11) 0.98 no
C(12) C(13) 1.30(1) yes
C(12) H(12) 0.98 no
C(13) C(14) 1.49(2) yes
C(14) H(14A) 0.98 no
C(14) H(14B) 0.98 no
C(14) H(14C) 0.98 no
C(15) C(16) 1.47(2) yes
C(15) H(15C) 0.98 no
C(15) H(15A) 0.98 no
C(15) H(15B) 0.98 no
C(16) C(17) 1.37(1) yes
C(17) C(18) 1.41(1) yes
C(17) H(17) 0.98 no
C(18) C(19) 1.39(1) yes
C(19) C(20) 1.42(1) yes
C(20) C(21) 1.39(1) yes
C(21) C(22) 1.43(1) yes
C(22) C(23) 1.40(1) yes
C(22) H(22) 0.98 no
C(23) C(24) 1.46(1) yes
C(24) C(25) 1.36(1) yes
C(25) C(26) 1.41(2) yes
C(25) H(25) 0.98 no
C(26) C(27) 1.36(2) yes
C(26) H(26) 0.98 no
C(27) C(28) 1.47(2) yes
C(28) H(28B) 0.98 no
C(28) H(28C) 0.98 no
C(28) H(28A) 0.98 no
C(29) C(30) 1.37(1) yes
C(29) C(34) 1.40(1) yes
C(30) C(31) 1.40(1) yes
C(30) H(30) 0.98 no
C(31) C(32) 1.35(1) yes
C(31) H(31) 0.98 no
C(32) C(33) 1.37(1) yes
C(32) H(32) 0.98 no
C(33) C(34) 1.38(1) yes
C(33) H(33) 0.98 no
C(34) H(34) 0.98 no
C(35) C(36) 1.40(1) yes
C(35) C(40) 1.41(1) yes
C(36) C(37) 1.37(1) yes
C(36) H(36) 0.98 no
C(37) C(38) 1.39(2) yes
C(37) H(37) 0.98 no
C(38) C(39) 1.36(2) yes
C(38) H(38) 0.98 no
C(39) C(40) 1.35(1) yes
C(39) H(39) 0.98 no
C(40) H(40) 0.98 no
C(41) C(42) 1.35(1) yes
C(41) C(46) 1.38(1) yes
C(42) C(43) 1.38(2) yes
C(42) H(42) 0.98 no
C(43) C(44) 1.37(2) yes
C(43) H(43) 0.98 no
C(44) C(45) 1.39(2) yes
C(44) H(44) 0.98 no
C(45) C(46) 1.36(2) yes
C(45) H(45) 0.98 no
C(46) H(46) 0.98 no
C(47) C(48) 1.40(1) yes
C(47) C(52) 1.39(1) yes
C(48) C(49) 1.39(1) yes
C(48) H(48) 0.98 no
C(49) C(50) 1.39(2) yes
C(49) H(49) 0.98 no
C(50) C(51) 1.34(2) yes
C(50) H(50) 0.98 no
C(51) C(52) 1.40(2) yes
C(51) H(51) 0.98 no
C(52) H(52) 0.98 no
C(53) H(53) 0.98 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(2) F(6) 3.35(2) 2_556 no
Cl(3) F(1) 3.50(2) 2_556 no
S(1) F(3) 3.570(8) . no
S(2) F(3) 3.466(9) 2_557 no
S(2) F(5) 3.48(1) 2_557 no
F(1) C(1) 3.18(2) . no
F(1) C(52) 3.19(2) . no
F(2) C(34) 3.25(1) . no
F(2) C(52) 3.28(1) . no
F(2) C(33) 3.48(1) . no
F(2) C(43) 3.51(2) 1_655 no
F(3) C(34) 3.16(1) . no
F(3) C(33) 3.26(1) . no
F(3) C(32) 3.50(1) 2_657 no
F(4) C(31) 3.18(1) 2_657 no
F(4) C(32) 3.26(1) 2_657 no
F(4) C(43) 3.35(2) 1_655 no
F(5) C(11) 3.11(1) 2_557 no
F(5) C(39) 3.45(1) 1_545 no
F(6) C(43) 3.23(2) 1_655 no
F(6) C(44) 3.37(2) 1_655 no
F(6) C(53) 3.48(4) 2_556 no
C(24) C(50) 3.60(2) 2_556 no
C(31) C(38) 3.57(2) 2_667 no
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_publ_flag
Pd(1) S(1) C(2) C(1) 64.1(9) no
Pd(1) S(1) C(2) C(3) -123.1(8) no
Pd(1) S(1) C(5) C(4) 136.7(7) no
Pd(1) S(1) C(5) C(6) -46.6(8) no
Pd(1) P(1) C(7) C(6) 33.9(8) no
Pd(1) P(1) C(7) C(8) -150.7(6) no
Pd(1) P(1) C(29) C(30) -168.9(7) no
Pd(1) P(1) C(29) C(34) 11.4(9) no
Pd(1) P(1) C(35) C(36) -117.0(7) no
Pd(1) P(1) C(35) C(40) 58.9(8) no
Pd(1) P(2) C(21) C(20) 47.5(8) no
Pd(1) P(2) C(21) C(22) -134.2(8) no
Pd(1) P(2) C(41) C(42) 53(1) no
Pd(1) P(2) C(41) C(46) -126.6(8) no
Pd(1) P(2) C(47) C(48) -154.9(8) no
Pd(1) P(2) C(47) C(52) 24.7(9) no
Pd(1) C(18) C(17) C(16) -171.4(8) no
Pd(1) C(18) C(19) S(4) 171.6(5) no
Pd(1) C(18) C(19) C(20) -17(1) no
S(1) Pd(1) P(1) C(7) -49.2(3) no
S(1) Pd(1) P(1) C(29) 69.7(4) no
S(1) Pd(1) P(1) C(35) -166.5(3) no
S(1) Pd(1) P(2) C(21) 127.4(4) no
S(1) Pd(1) P(2) C(41) 13.1(4) no
S(1) Pd(1) P(2) C(47) -117.3(4) no
S(1) Pd(1) C(18) C(17) 2(2) no
S(1) Pd(1) C(18) C(19) -167.5(9) no
S(1) C(2) C(3) C(4) 4(1) no
S(1) C(5) C(4) C(3) -4(1) no
S(1) C(5) C(6) S(2) -168.9(5) no
S(1) C(5) C(6) C(7) 14(1) no
S(2) C(6) C(5) C(4) 7(1) no
S(2) C(6) C(7) P(1) 177.0(5) no
S(2) C(6) C(7) C(8) 1.1(9) no
S(2) C(9) C(8) C(7) -1(1) no
S(2) C(9) C(10) S(3) -154.4(6) no
S(2) C(9) C(10) C(11) 25(1) no
S(3) C(10) C(9) C(8) 26(1) no
S(3) C(10) C(11) C(12) -1(1) no
S(3) C(13) C(12) C(11) -1(1) no
S(4) C(16) C(17) C(18) 0(1) no
S(4) C(19) C(18) C(17) 1(1) no
S(4) C(19) C(20) S(5) -31(1) no
S(4) C(19) C(20) C(21) 144.9(9) no
S(5) C(20) C(19) C(18) 158.5(8) no
S(5) C(20) C(21) P(2) 178.1(5) no
S(5) C(20) C(21) C(22) -1(1) no
S(5) C(23) C(22) C(21) 0(1) no
S(5) C(23) C(24) S(6) -173.8(6) no
S(5) C(23) C(24) C(25) 9(2) no
S(6) C(24) C(23) C(22) 7(2) no
S(6) C(24) C(25) C(26) -1(1) no
S(6) C(27) C(26) C(25) -2(2) no
P(1) Pd(1) S(1) C(2) 165.2(4) no
P(1) Pd(1) S(1) C(5) 55.1(4) no
P(1) Pd(1) P(2) C(21) -14.2(6) no
P(1) Pd(1) P(2) C(41) -128.6(5) no
P(1) Pd(1) P(2) C(47) 101.0(5) no
P(1) Pd(1) C(18) C(17) 55.8(9) no
P(1) Pd(1) C(18) C(19) -114.1(8) no
P(1) C(7) C(6) C(5) -6(1) no
P(1) C(7) C(8) C(9) -176.3(7) no
P(1) C(29) C(30) C(31) 179.7(8) no
P(1) C(29) C(34) C(33) 180.0(8) no
P(1) C(35) C(36) C(37) 174.4(8) no
P(1) C(35) C(40) C(39) -175.2(8) no
P(2) Pd(1) S(1) C(2) -4.7(5) no
P(2) Pd(1) S(1) C(5) -114.7(4) no
P(2) Pd(1) P(1) C(7) 94.5(5) no
P(2) Pd(1) P(1) C(29) -146.6(4) no
P(2) Pd(1) P(1) C(35) -22.7(5) no
P(2) Pd(1) C(18) C(17) -136.1(9) no
P(2) Pd(1) C(18) C(19) 54.0(8) no
P(2) C(21) C(20) C(19) 1(1) no
P(2) C(21) C(22) C(23) -177.7(8) no
P(2) C(41) C(42) C(43) 177.3(9) no
P(2) C(41) C(46) C(45) -179(1) no
P(2) C(47) C(48) C(49) -175.9(9) no
P(2) C(47) C(52) C(51) 179(1) no
C(1) C(2) S(1) C(5) -178.0(8) no
C(1) C(2) C(3) C(4) 176(1) no
C(2) S(1) Pd(1) C(18) -141(2) no
C(2) S(1) C(5) C(4) 5.0(8) no
C(2) S(1) C(5) C(6) -178.2(8) no
C(2) C(3) C(4) C(5) 0(2) no
C(3) C(2) S(1) C(5) -5.2(9) no
C(3) C(4) C(5) C(6) 179.8(9) no
C(4) C(5) C(6) C(7) -170(1) no
C(5) S(1) Pd(1) C(18) 109(2) no
C(5) C(6) S(2) C(9) -179.1(7) no
C(5) C(6) C(7) C(8) 178.5(9) no
C(6) S(2) C(9) C(8) 1.1(7) no
C(6) S(2) C(9) C(10) -178.9(7) no
C(6) C(7) P(1) C(29) -89.6(8) no
C(6) C(7) P(1) C(35) 158.2(8) no
C(6) C(7) C(8) C(9) 0(1) no
C(7) P(1) Pd(1) C(18) 140.2(4) no
C(7) P(1) C(29) C(30) -46(1) no
C(7) P(1) C(29) C(34) 134.5(8) no
C(7) P(1) C(35) C(36) 120.4(8) no
C(7) P(1) C(35) C(40) -63.7(8) no
C(7) C(6) S(2) C(9) -1.3(7) no
C(7) C(8) C(9) C(10) 179.3(8) no
C(8) C(7) P(1) C(29) 85.8(8) no
C(8) C(7) P(1) C(35) -26.4(8) no
C(8) C(9) C(10) C(11) -155(1) no
C(9) C(10) S(3) C(13) -179.9(7) no
C(9) C(10) C(11) C(12) 179.2(9) no
C(10) S(3) C(13) C(12) 0.3(9) no
C(10) S(3) C(13) C(14) 177.1(9) no
C(10) C(11) C(12) C(13) 2(1) no
C(11) C(10) S(3) C(13) 0.6(8) no
C(11) C(12) C(13) C(14) -177(1) no
C(15) C(16) S(4) C(19) -176(1) no
C(15) C(16) C(17) C(18) 176(1) no
C(16) S(4) C(19) C(18) -0.4(8) no
C(16) S(4) C(19) C(20) -171.9(8) no
C(16) C(17) C(18) C(19) 0(1) no
C(17) C(16) S(4) C(19) 0.2(9) no
C(17) C(18) C(19) C(20) 171.5(9) no
C(18) Pd(1) P(1) C(29) -101.0(5) no
C(18) Pd(1) P(1) C(35) 22.9(4) no
C(18) Pd(1) P(2) C(21) -60.7(5) no
C(18) Pd(1) P(2) C(41) -175.0(5) no
C(18) Pd(1) P(2) C(47) 54.6(5) no
C(18) C(19) C(20) C(21) -25(2) no
C(19) C(20) S(5) C(23) 176.9(9) no
C(19) C(20) C(21) C(22) -177.3(9) no
C(20) S(5) C(23) C(22) 0.1(8) no
C(20) S(5) C(23) C(24) -179.0(8) no
C(20) C(21) P(2) C(41) 174.3(8) no
C(20) C(21) P(2) C(47) -74.9(9) no
C(20) C(21) C(22) C(23) 1(1) no
C(21) P(2) C(41) C(42) -62.0(9) no
C(21) P(2) C(41) C(46) 118.4(9) no
C(21) P(2) C(47) C(48) -41(1) no
C(21) P(2) C(47) C(52) 139.0(8) no
C(21) C(20) S(5) C(23) 0.2(8) no
C(21) C(22) C(23) C(24) 178.6(9) no
C(22) C(21) P(2) C(41) -7(1) no
C(22) C(21) P(2) C(47) 103.3(9) no
C(22) C(23) C(24) C(25) -170(1) no
C(23) C(24) S(6) C(27) -177.6(9) no
C(23) C(24) C(25) C(26) 176(1) no
C(24) S(6) C(27) C(26) 1(1) no
C(24) S(6) C(27) C(28) 179(1) no
C(24) C(25) C(26) C(27) 2(2) no
C(25) C(24) S(6) C(27) -0.2(9) no
C(25) C(26) C(27) C(28) -179(1) no
C(29) P(1) C(35) C(36) 9.9(9) no
C(29) P(1) C(35) C(40) -174.2(8) no
C(29) C(30) C(31) C(32) 1(2) no
C(29) C(34) C(33) C(32) 0(2) no
C(30) C(29) P(1) C(35) 63.2(9) no
C(30) C(29) C(34) C(33) 0(2) no
C(30) C(31) C(32) C(33) -1(2) no
C(31) C(30) C(29) C(34) -1(2) no
C(31) C(32) C(33) C(34) 1(2) no
C(34) C(29) P(1) C(35) -116.5(8) no
C(35) C(36) C(37) C(38) 1(2) no
C(35) C(40) C(39) C(38) 0(2) no
C(36) C(35) C(40) C(39) 1(2) no
C(36) C(37) C(38) C(39) 0(2) no
C(37) C(36) C(35) C(40) -1(1) no
C(37) C(38) C(39) C(40) 0(2) no
C(41) P(2) C(47) C(48) 68(1) no
C(41) P(2) C(47) C(52) -112.6(9) no
C(41) C(42) C(43) C(44) 1(2) no
C(41) C(46) C(45) C(44) 2(2) no
C(42) C(41) P(2) C(47) -172.5(8) no
C(42) C(41) C(46) C(45) 2(2) no
C(42) C(43) C(44) C(45) 2(2) no
C(43) C(42) C(41) C(46) -3(2) no
C(43) C(44) C(45) C(46) -3(2) no
C(46) C(41) P(2) C(47) 8(1) no
C(47) C(48) C(49) C(50) -5(2) no
C(47) C(52) C(51) C(50) 0(2) no
C(48) C(47) C(52) C(51) -2(2) no
C(48) C(49) C(50) C(51) 3(2) no
C(49) C(48) C(47) C(52) 5(2) no
C(49) C(50) C(51) C(52) 0(2) no
