#------------------------------------------------------------------------------
#$Date: 2020-08-05 01:38:47 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705012.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_7705012
loop_
_publ_author_name
'Mews, N. M.'
'Reimann, M.'
'Hörner, G'
'Kaupp, M.'
'Schubert, H.'
'Berkefeld, A.'
_publ_section_title
;
 A four-parameter system for rationalising the electronic properties of
 transition metal-radical ligand complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9735
_journal_page_last               9742
_journal_paper_doi               10.1039/d0dt02237c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C65.5 H85 P Pd S2'
_chemical_formula_weight         1073.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.6390(10)
_cell_angle_beta                 97.825(2)
_cell_angle_gamma                105.2480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0757(3)
_cell_length_b                   16.5651(4)
_cell_length_c                   19.5789(6)
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.7916
_cell_measurement_theta_min      2.5512
_cell_volume                     2899.46(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.131
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'translucent dark red-brown'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         13202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+0.9489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10703
_reflns_number_total             13202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02237c3.cif
_cod_data_source_block           shelx_CCDC5
_cod_original_cell_volume        2899.46(14)
_cod_original_formula_sum        'C65.50 H85 P Pd S2'
_cod_database_code               7705012
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.16119(2) 0.46312(2) 0.26126(2) 0.01643(5) Uani 1 1 d . . . . .
S1 S 0.23210(5) 0.61808(3) 0.27845(3) 0.02256(12) Uani 1 1 d . . . . .
S2 S 0.07932(5) 0.31954(3) 0.26989(3) 0.02003(11) Uani 1 1 d . . . . .
P1 P -0.06443(5) 0.47096(3) 0.26170(3) 0.01739(11) Uani 1 1 d . . . . .
C1 C 0.3677(2) 0.65961(13) 0.23705(11) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.4357(2) 0.60866(13) 0.19210(12) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.5357(2) 0.64788(13) 0.15929(12) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.578790 0.611285 0.128086 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5740(2) 0.73933(13) 0.17117(12) 0.0222(4) Uani 1 1 d . . . . .
C5 C 0.5066(2) 0.78933(13) 0.21665(12) 0.0221(4) Uani 1 1 d . . . . .
H5 H 0.530885 0.851884 0.225710 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4053(2) 0.75250(13) 0.24958(12) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.4024(2) 0.51292(13) 0.18293(12) 0.0198(4) Uani 1 1 d . . . . .
C8 C 0.4024(2) 0.49337(13) 0.24848(12) 0.0186(4) Uani 1 1 d . . . . .
H8 H 0.435917 0.541207 0.295691 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3539(2) 0.40511(13) 0.24402(11) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.354797 0.392502 0.288101 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3029(2) 0.33338(13) 0.17357(12) 0.0189(4) Uani 1 1 d . . . . .
C11 C 0.3149(2) 0.35268(13) 0.11095(12) 0.0242(5) Uani 1 1 d . . . . .
H11 H 0.289215 0.304872 0.063947 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3649(2) 0.44278(13) 0.11580(12) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.372705 0.454957 0.072004 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2336(2) 0.24246(13) 0.17192(11) 0.0187(4) Uani 1 1 d . . . . .
C14 C 0.1369(2) 0.23307(12) 0.21637(11) 0.0182(4) Uani 1 1 d . . . . .
C15 C 0.0757(2) 0.14636(13) 0.21737(11) 0.0186(4) Uani 1 1 d . . . . .
C16 C 0.1131(2) 0.07463(13) 0.17585(11) 0.0206(4) Uani 1 1 d . . . . .
H16 H 0.072554 0.017267 0.178299 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2079(2) 0.08255(13) 0.13043(11) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.2664(2) 0.16793(13) 0.12939(11) 0.0202(4) Uani 1 1 d . . . . .
H18 H 0.330579 0.175960 0.098913 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3388(2) 0.81223(13) 0.29769(12) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.2190(2) 0.82667(13) 0.26574(13) 0.0247(5) Uani 1 1 d . . . . .
C21 C 0.1619(2) 0.88503(14) 0.31132(13) 0.0272(5) Uani 1 1 d . . . . .
H21 H 0.081803 0.896144 0.289525 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2178(2) 0.92729(13) 0.38709(13) 0.0255(5) Uani 1 1 d . . . . .
C23 C 0.3376(2) 0.91187(13) 0.41746(13) 0.0248(5) Uani 1 1 d . . . . .
H23 H 0.378895 0.941366 0.469283 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3984(2) 0.85463(13) 0.37415(12) 0.0231(5) Uani 1 1 d . . . . .
C25 C -0.0282(2) 0.12982(12) 0.26319(12) 0.0192(4) Uani 1 1 d . . . . .
C26 C 0.0194(2) 0.13492(13) 0.33543(12) 0.0220(4) Uani 1 1 d . . . . .
C27 C -0.0800(2) 0.11392(14) 0.37533(12) 0.0254(5) Uani 1 1 d . . . . .
H27 H -0.048048 0.117293 0.424417 0.030 Uiso 1 1 calc R U . . .
C28 C -0.2246(2) 0.08817(13) 0.34533(13) 0.0260(5) Uani 1 1 d . . . . .
C29 C -0.2689(2) 0.08480(14) 0.27450(13) 0.0264(5) Uani 1 1 d . . . . .
H29 H -0.367451 0.068030 0.253663 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1734(2) 0.10525(13) 0.23250(12) 0.0230(4) Uani 1 1 d . . . . .
C31 C 0.6898(2) 0.78600(13) 0.13991(12) 0.0228(4) Uani 1 1 d . . . . .
C32 C 0.2479(2) 0.00066(13) 0.08872(12) 0.0222(4) Uani 1 1 d . . . . .
C33 C 0.1492(3) 0.77657(15) 0.18433(14) 0.0332(5) Uani 1 1 d . . . . .
H33A H 0.219425 0.786247 0.155193 0.050 Uiso 1 1 calc R U . . .
H33B H 0.072681 0.798810 0.170452 0.050 Uiso 1 1 calc R U . . .
H33C H 0.110047 0.712026 0.174339 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1471(3) 0.98439(15) 0.43605(14) 0.0332(5) Uani 1 1 d . . . . .
H34A H 0.065692 0.988283 0.405181 0.050 Uiso 1 1 calc R U . . .
H34B H 0.215006 1.045010 0.463825 0.050 Uiso 1 1 calc R U . . .
H34C H 0.114807 0.956915 0.470924 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5240(2) 0.83587(15) 0.40950(14) 0.0306(5) Uani 1 1 d . . . . .
H35A H 0.548252 0.868404 0.463387 0.046 Uiso 1 1 calc R U . . .
H35B H 0.605138 0.856017 0.389504 0.046 Uiso 1 1 calc R U . . .
H35C H 0.500021 0.771021 0.398533 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1763(2) 0.16345(16) 0.36913(13) 0.0320(5) Uani 1 1 d . . . . .
H36A H 0.192247 0.176095 0.422554 0.048 Uiso 1 1 calc R U . . .
H36B H 0.225616 0.217852 0.361065 0.048 Uiso 1 1 calc R U . . .
H36C H 0.212978 0.114912 0.345617 0.048 Uiso 1 1 calc R U . . .
C37 C -0.3304(3) 0.06681(17) 0.39003(15) 0.0383(6) Uani 1 1 d . . . . .
H37A H -0.426674 0.043495 0.358369 0.057 Uiso 1 1 calc R U . . .
H37B H -0.319989 0.121720 0.431911 0.057 Uiso 1 1 calc R U . . .
H37C H -0.313229 0.021345 0.408803 0.057 Uiso 1 1 calc R U . . .
C38 C -0.2251(3) 0.10193(17) 0.15575(13) 0.0338(6) Uani 1 1 d . . . . .
H38A H -0.328802 0.084344 0.143539 0.051 Uiso 1 1 calc R U . . .
H38B H -0.195534 0.057747 0.119917 0.051 Uiso 1 1 calc R U . . .
H38C H -0.184885 0.161526 0.153670 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6290(3) 0.82985(18) 0.09061(15) 0.0393(6) Uani 1 1 d . . . . .
H39A H 0.587775 0.872793 0.119432 0.059 Uiso 1 1 calc R U . . .
H39B H 0.555542 0.783146 0.048021 0.059 Uiso 1 1 calc R U . . .
H39C H 0.705037 0.861603 0.072890 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8070(2) 0.85976(14) 0.20491(13) 0.0275(5) Uani 1 1 d . . . . .
H40A H 0.883064 0.888955 0.185800 0.041 Uiso 1 1 calc R U . . .
H40B H 0.844970 0.832889 0.237637 0.041 Uiso 1 1 calc R U . . .
H40C H 0.767889 0.904642 0.232891 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7554(3) 0.72004(15) 0.09493(13) 0.0315(5) Uani 1 1 d . . . . .
H41A H 0.828230 0.751942 0.075590 0.047 Uiso 1 1 calc R U . . .
H41B H 0.681608 0.671719 0.053442 0.047 Uiso 1 1 calc R U . . .
H41C H 0.798562 0.694114 0.126874 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3513(2) 0.02253(15) 0.04200(13) 0.0295(5) Uani 1 1 d . . . . .
H42A H 0.307932 0.042746 0.005446 0.044 Uiso 1 1 calc R U . . .
H42B H 0.374158 -0.031503 0.016188 0.044 Uiso 1 1 calc R U . . .
H42C H 0.438310 0.070406 0.074344 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3208(3) -0.02900(16) 0.14613(14) 0.0349(6) Uani 1 1 d . . . . .
H43A H 0.347537 -0.081403 0.120389 0.052 Uiso 1 1 calc R U . . .
H43B H 0.255440 -0.045079 0.176060 0.052 Uiso 1 1 calc R U . . .
H43C H 0.405881 0.020554 0.178558 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1142(2) -0.07678(14) 0.03785(14) 0.0318(5) Uani 1 1 d . . . . .
H44A H 0.068343 -0.057826 0.001075 0.048 Uiso 1 1 calc R U . . .
H44B H 0.048419 -0.092433 0.067730 0.048 Uiso 1 1 calc R U . . .
H44C H 0.140446 -0.129462 0.012310 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0700(2) 0.58484(13) 0.31072(11) 0.0186(4) Uani 1 1 d . . . . .
H45 H -0.018772 0.623208 0.285874 0.022 Uiso 1 1 calc R U . . .
C46 C -0.2176(2) 0.59546(14) 0.30411(13) 0.0247(5) Uani 1 1 d . . . . .
H46A H -0.271160 0.567014 0.251472 0.030 Uiso 1 1 calc R U . . .
H46B H -0.270717 0.565005 0.332878 0.030 Uiso 1 1 calc R U . . .
C47 C -0.2022(2) 0.69573(14) 0.33389(14) 0.0300(5) Uani 1 1 d . . . . .
H47A H -0.156281 0.724633 0.302179 0.036 Uiso 1 1 calc R U . . .
H47B H -0.297374 0.702287 0.331367 0.036 Uiso 1 1 calc R U . . .
C48 C -0.1144(2) 0.74333(15) 0.41371(14) 0.0315(5) Uani 1 1 d . . . . .
H48A H -0.166757 0.720266 0.446525 0.038 Uiso 1 1 calc R U . . .
H48B H -0.099819 0.808720 0.429542 0.038 Uiso 1 1 calc R U . . .
C49 C 0.0294(2) 0.72860(14) 0.42196(13) 0.0258(5) Uani 1 1 d . . . . .
H49A H 0.086659 0.758421 0.394174 0.031 Uiso 1 1 calc R U . . .
H49B H 0.080708 0.756417 0.474990 0.031 Uiso 1 1 calc R U . . .
C50 C 0.0121(2) 0.62848(13) 0.39280(11) 0.0215(4) Uani 1 1 d . . . . .
H50A H -0.040134 0.598964 0.422384 0.026 Uiso 1 1 calc R U . . .
H50B H 0.106443 0.620470 0.397557 0.026 Uiso 1 1 calc R U . . .
C51 C -0.1744(2) 0.38966(14) 0.29425(12) 0.0225(4) Uani 1 1 d . . . . .
H51 H -0.158267 0.331488 0.268838 0.027 Uiso 1 1 calc R U . . .
C52 C -0.1231(3) 0.41080(14) 0.37752(13) 0.0284(5) Uani 1 1 d . . . . .
H52A H -0.018764 0.425950 0.390825 0.034 Uiso 1 1 calc R U . . .
H52B H -0.147402 0.463425 0.406811 0.034 Uiso 1 1 calc R U . . .
C53 C -0.1935(3) 0.32877(16) 0.39588(14) 0.0353(6) Uani 1 1 d . . . . .
H53A H -0.162568 0.277721 0.369708 0.042 Uiso 1 1 calc R U . . .
H53B H -0.163376 0.343476 0.449931 0.042 Uiso 1 1 calc R U . . .
C54 C -0.3548(3) 0.30133(17) 0.37257(16) 0.0437(7) Uani 1 1 d . . . . .
H54A H -0.397640 0.245624 0.381385 0.052 Uiso 1 1 calc R U . . .
H54B H -0.386279 0.349406 0.403644 0.052 Uiso 1 1 calc R U . . .
C55 C -0.4070(2) 0.28521(16) 0.29147(16) 0.0382(6) Uani 1 1 d . . . . .
H55A H -0.511065 0.271792 0.279700 0.046 Uiso 1 1 calc R U . . .
H55B H -0.386211 0.232190 0.260081 0.046 Uiso 1 1 calc R U . . .
C56 C -0.3362(2) 0.36766(16) 0.27336(16) 0.0364(6) Uani 1 1 d . . . . .
H56A H -0.362372 0.419937 0.301746 0.044 Uiso 1 1 calc R U . . .
H56B H -0.368984 0.354545 0.219750 0.044 Uiso 1 1 calc R U . . .
C57 C -0.1589(2) 0.43980(14) 0.16434(12) 0.0240(5) Uani 1 1 d . . . . .
H57 H -0.259378 0.436592 0.164374 0.029 Uiso 1 1 calc R U . . .
C58 C -0.1618(3) 0.34628(16) 0.11521(14) 0.0395(6) Uani 1 1 d . . . . .
H58A H -0.203132 0.301516 0.136526 0.047 Uiso 1 1 calc R U . . .
H58B H -0.063963 0.346704 0.113324 0.047 Uiso 1 1 calc R U . . .
C59 C -0.2507(4) 0.31972(18) 0.03631(15) 0.0534(8) Uani 1 1 d . . . . .
H59A H -0.249680 0.259942 0.004631 0.064 Uiso 1 1 calc R U . . .
H59B H -0.350174 0.314803 0.038087 0.064 Uiso 1 1 calc R U . . .
C60 C -0.1944(4) 0.3882(2) 0.00220(15) 0.0526(8) Uani 1 1 d . . . . .
H60A H -0.098326 0.389089 -0.004137 0.063 Uiso 1 1 calc R U . . .
H60B H -0.256719 0.370716 -0.047427 0.063 Uiso 1 1 calc R U . . .
C61 C -0.1886(3) 0.48114(18) 0.05123(14) 0.0426(6) Uani 1 1 d . . . . .
H61A H -0.286036 0.481618 0.053197 0.051 Uiso 1 1 calc R U . . .
H61B H -0.146856 0.525346 0.029485 0.051 Uiso 1 1 calc R U . . .
C62 C -0.1000(3) 0.50923(16) 0.13029(13) 0.0325(5) Uani 1 1 d . . . . .
H62A H -0.101672 0.569052 0.161476 0.039 Uiso 1 1 calc R U . . .
H62B H -0.000344 0.514130 0.129029 0.039 Uiso 1 1 calc R U . . .
C100 C 0.5059(8) 0.4454(5) 0.5149(4) 0.0345(12) Uani 0.5 1 d . . P A -1
C101 C 0.3973(8) 0.4547(6) 0.4686(4) 0.0376(14) Uani 0.5 1 d . . P A -1
H101 H 0.306708 0.409501 0.450648 0.045 Uiso 0.5 1 calc R U P A -1
C102 C 0.4208(11) 0.5292(6) 0.4487(4) 0.0464(15) Uani 0.5 1 d . . P A -1
H102 H 0.346314 0.534701 0.416994 0.056 Uiso 0.5 1 calc R U P A -1
C103 C 0.5523(8) 0.5960(5) 0.4747(4) 0.0471(15) Uani 0.5 1 d . . P A -1
H103 H 0.567922 0.647130 0.460875 0.057 Uiso 0.5 1 calc R U P A -1
C104 C 0.6597(7) 0.5879(4) 0.5206(3) 0.0458(15) Uani 0.5 1 d . . P A -1
H104 H 0.750254 0.633122 0.538314 0.055 Uiso 0.5 1 calc R U P A -1
C105 C 0.6354(8) 0.5129(5) 0.5410(4) 0.0365(14) Uani 0.5 1 d . . P A -1
H105 H 0.709664 0.508323 0.573511 0.044 Uiso 0.5 1 calc R U P A -1
C106 C 0.4835(6) 0.3639(4) 0.5360(3) 0.0435(13) Uani 0.5 1 d . . P A -1
H10A H 0.572041 0.368400 0.567062 0.065 Uiso 0.5 1 calc R U P A -1
H10B H 0.454322 0.309420 0.490937 0.065 Uiso 0.5 1 calc R U P A -1
H10C H 0.409464 0.360884 0.563675 0.065 Uiso 0.5 1 calc R U P A -1
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'
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
P1 Pd1 S2 87.628(18) . . ?
P1 Pd1 S1 86.817(18) . . ?
S2 Pd1 S1 167.460(19) . . ?
P1 Pd1 C9 161.86(5) . . ?
S2 Pd1 C9 76.33(5) . . ?
S1 Pd1 C9 110.55(5) . . ?
P1 Pd1 C8 162.33(5) . . ?
S2 Pd1 C8 109.50(5) . . ?
S1 Pd1 C8 77.21(5) . . ?
C9 Pd1 C8 33.41(6) . . ?
C1 S1 Pd1 118.69(7) . . ?
C14 S2 Pd1 117.74(7) . . ?
C45 P1 C51 109.94(10) . . ?
C45 P1 C57 104.75(9) . . ?
C51 P1 C57 104.82(10) . . ?
C45 P1 Pd1 114.43(6) . . ?
C51 P1 Pd1 114.33(7) . . ?
C57 P1 Pd1 107.63(7) . . ?
C2 C1 C6 117.99(18) . . ?
C2 C1 S1 126.09(14) . . ?
C6 C1 S1 115.88(16) . . ?
C3 C2 C1 121.02(18) . . ?
C3 C2 C7 121.20(19) . . ?
C1 C2 C7 117.73(18) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 116.65(19) . . ?
C5 C4 C31 120.11(17) . . ?
C3 C4 C31 123.17(19) . . ?
C4 C5 C6 123.36(18) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 119.32(19) . . ?
C5 C6 C19 119.19(17) . . ?
C1 C6 C19 121.49(18) . . ?
C12 C7 C8 118.75(18) . . ?
C12 C7 C2 124.38(19) . . ?
C8 C7 C2 116.77(18) . . ?
C9 C8 C7 120.44(19) . . ?
C9 C8 Pd1 72.76(11) . . ?
C7 C8 Pd1 105.78(13) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
Pd1 C8 H8 91.4 . . ?
C8 C9 C10 120.01(18) . . ?
C8 C9 Pd1 73.83(11) . . ?
C10 C9 Pd1 104.87(13) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
Pd1 C9 H9 91.3 . . ?
C11 C10 C9 118.86(18) . . ?
C11 C10 C13 123.68(19) . . ?
C9 C10 C13 117.40(18) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.78(19) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 120.78(17) . . ?
C18 C13 C10 121.23(18) . . ?
C14 C13 C10 117.95(18) . . ?
C13 C14 C15 117.77(18) . . ?
C13 C14 S2 126.00(14) . . ?
C15 C14 S2 116.21(15) . . ?
C16 C15 C14 119.80(18) . . ?
C16 C15 C25 118.58(17) . . ?
C14 C15 C25 121.61(18) . . ?
C15 C16 C17 123.17(18) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 116.48(19) . . ?
C18 C17 C32 123.64(18) . . ?
C16 C17 C32 119.79(17) . . ?
C17 C18 C13 121.97(19) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C20 C19 C24 120.3(2) . . ?
C20 C19 C6 119.72(19) . . ?
C24 C19 C6 119.97(18) . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 C33 120.9(2) . . ?
C19 C20 C33 120.4(2) . . ?
C22 C21 C20 122.3(2) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 117.8(2) . . ?
C21 C22 C34 121.2(2) . . ?
C23 C22 C34 120.9(2) . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 119.06(19) . . ?
C23 C24 C35 120.4(2) . . ?
C19 C24 C35 120.5(2) . . ?
C26 C25 C30 120.08(19) . . ?
C26 C25 C15 119.97(18) . . ?
C30 C25 C15 119.88(19) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 C36 121.1(2) . . ?
C25 C26 C36 120.03(19) . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.3(2) . . ?
C29 C28 C37 120.8(2) . . ?
C27 C28 C37 120.9(2) . . ?
C28 C29 C30 121.9(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 119.0(2) . . ?
C29 C30 C38 120.6(2) . . ?
C25 C30 C38 120.4(2) . . ?
C41 C31 C40 108.28(18) . . ?
C41 C31 C4 111.67(16) . . ?
C40 C31 C4 108.58(17) . . ?
C41 C31 C39 109.17(19) . . ?
C40 C31 C39 108.60(18) . . ?
C4 C31 C39 110.45(18) . . ?
C42 C32 C17 111.97(16) . . ?
C42 C32 C44 109.02(19) . . ?
C17 C32 C44 110.01(17) . . ?
C42 C32 C43 107.84(18) . . ?
C17 C32 C43 108.29(18) . . ?
C44 C32 C43 109.67(18) . . ?
C20 C33 H33A 109.5 . . ?
C20 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C20 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C34 H34A 109.5 . . ?
C22 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C22 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C35 H35A 109.5 . . ?
C24 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C24 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C37 H37A 109.5 . . ?
C28 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C28 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C32 C42 H42A 109.5 . . ?
C32 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C32 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C32 C44 H44A 109.5 . . ?
C32 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C32 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 109.42(17) . . ?
C46 C45 P1 116.17(14) . . ?
C50 C45 P1 114.44(13) . . ?
C46 C45 H45 105.2 . . ?
C50 C45 H45 105.2 . . ?
P1 C45 H45 105.2 . . ?
C47 C46 C45 109.50(17) . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C46 111.67(18) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 111.47(19) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 111.10(17) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C45 109.44(16) . . ?
C49 C50 H50A 109.8 . . ?
C45 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C45 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C52 C51 C56 110.06(19) . . ?
C52 C51 P1 113.10(14) . . ?
C56 C51 P1 117.94(15) . . ?
C52 C51 H51 104.8 . . ?
C56 C51 H51 104.8 . . ?
P1 C51 H51 104.8 . . ?
C53 C52 C51 109.68(18) . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C52 110.8(2) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 112.1(2) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 111.5(2) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C51 108.81(18) . . ?
C55 C56 H56A 109.9 . . ?
C51 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
C51 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C58 C57 C62 110.1(2) . . ?
C58 C57 P1 111.44(15) . . ?
C62 C57 P1 113.63(15) . . ?
C58 C57 H57 107.1 . . ?
C62 C57 H57 107.1 . . ?
P1 C57 H57 107.1 . . ?
C57 C58 C59 109.93(19) . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 111.7(2) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 C59 110.5(2) . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C60 C61 C62 111.6(2) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C57 110.5(2) . . ?
C61 C62 H62A 109.6 . . ?
C57 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C57 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C105 C100 C101 118.3(6) . . ?
C105 C100 C106 120.4(7) . . ?
C101 C100 C106 121.3(8) . . ?
C102 C101 C100 120.4(6) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 120.5(8) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 119.6(8) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 119.8(7) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C100 C105 C104 121.4(7) . . ?
C100 C105 H105 119.3 . . ?
C104 C105 H105 119.3 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3119(5) . ?
Pd1 S2 2.3724(5) . ?
Pd1 S1 2.3729(5) . ?
Pd1 C9 2.4003(19) . ?
Pd1 C8 2.4137(19) . ?
S1 C1 1.778(2) . ?
S2 C14 1.769(2) . ?
P1 C45 1.843(2) . ?
P1 C51 1.845(2) . ?
P1 C57 1.851(2) . ?
C1 C2 1.397(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.477(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 C31 1.534(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.496(3) . ?
C7 C12 1.370(3) . ?
C7 C8 1.420(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(3) . ?
C10 C13 1.472(3) . ?
C11 C12 1.411(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.400(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.414(3) . ?
C15 C16 1.385(3) . ?
C15 C25 1.496(3) . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C32 1.529(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.394(3) . ?
C20 C33 1.505(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C34 1.510(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C35 1.511(3) . ?
C25 C26 1.398(3) . ?
C25 C30 1.399(3) . ?
C26 C27 1.392(3) . ?
C26 C36 1.511(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(3) . ?
C28 C37 1.511(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C38 1.501(3) . ?
C31 C41 1.526(3) . ?
C31 C40 1.531(3) . ?
C31 C39 1.535(3) . ?
C32 C42 1.525(3) . ?
C32 C44 1.537(3) . ?
C32 C43 1.537(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.536(3) . ?
C45 C50 1.539(3) . ?
C45 H45 1.0000 . ?
C46 C47 1.531(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.528(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.524(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.536(3) . ?
C51 C56 1.540(3) . ?
C51 H51 1.0000 . ?
C52 C53 1.534(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.528(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.515(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.538(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.530(3) . ?
C57 C62 1.536(3) . ?
C57 H57 1.0000 . ?
C58 C59 1.537(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.518(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.512(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.534(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C100 C105 1.378(9) . ?
C100 C101 1.397(9) . ?
C100 C106 1.505(8) . ?
C101 C102 1.382(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.387(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.373(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.395(9) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
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
Pd1 S1 C1 C2 2.3(2) . . . . ?
Pd1 S1 C1 C6 -179.82(12) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
S1 C1 C2 C3 176.53(16) . . . . ?
C6 C1 C2 C7 176.34(18) . . . . ?
S1 C1 C2 C7 -5.9(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C7 C2 C3 C4 -176.14(19) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C31 176.24(19) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C31 C4 C5 C6 -177.11(19) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C19 179.99(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
S1 C1 C6 C5 -177.51(15) . . . . ?
C2 C1 C6 C19 -179.31(18) . . . . ?
S1 C1 C6 C19 2.7(3) . . . . ?
C3 C2 C7 C12 -52.5(3) . . . . ?
C1 C2 C7 C12 129.9(2) . . . . ?
C3 C2 C7 C8 131.1(2) . . . . ?
C1 C2 C7 C8 -46.5(3) . . . . ?
C12 C7 C8 C9 -5.4(3) . . . . ?
C2 C7 C8 C9 171.24(17) . . . . ?
C12 C7 C8 Pd1 -84.4(2) . . . . ?
C2 C7 C8 Pd1 92.25(17) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
Pd1 C8 C9 C10 98.11(17) . . . . ?
C7 C8 C9 Pd1 -98.51(17) . . . . ?
C8 C9 C10 C11 6.0(3) . . . . ?
Pd1 C9 C10 C11 85.6(2) . . . . ?
C8 C9 C10 C13 -171.20(17) . . . . ?
Pd1 C9 C10 C13 -91.54(17) . . . . ?
C9 C10 C11 C12 -5.8(3) . . . . ?
C13 C10 C11 C12 171.22(19) . . . . ?
C8 C7 C12 C11 5.7(3) . . . . ?
C2 C7 C12 C11 -170.7(2) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C11 C10 C13 C18 48.9(3) . . . . ?
C9 C10 C13 C18 -134.1(2) . . . . ?
C11 C10 C13 C14 -133.3(2) . . . . ?
C9 C10 C13 C14 43.7(3) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
C10 C13 C14 C15 -177.02(17) . . . . ?
C18 C13 C14 S2 -177.19(15) . . . . ?
C10 C13 C14 S2 5.0(3) . . . . ?
Pd1 S2 C14 C13 3.8(2) . . . . ?
Pd1 S2 C14 C15 -174.22(12) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
S2 C14 C15 C16 178.83(15) . . . . ?
C13 C14 C15 C25 179.86(18) . . . . ?
S2 C14 C15 C25 -1.9(3) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C25 C15 C16 C17 179.20(19) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C15 C16 C17 C32 177.66(19) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C32 C17 C18 C13 -176.02(19) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C10 C13 C18 C17 176.32(18) . . . . ?
C5 C6 C19 C20 87.3(2) . . . . ?
C1 C6 C19 C20 -92.8(2) . . . . ?
C5 C6 C19 C24 -91.5(2) . . . . ?
C1 C6 C19 C24 88.3(2) . . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
C6 C19 C20 C21 -177.81(18) . . . . ?
C24 C19 C20 C33 -176.07(19) . . . . ?
C6 C19 C20 C33 5.1(3) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C33 C20 C21 C22 175.5(2) . . . . ?
C20 C21 C22 C23 1.7(3) . . . . ?
C20 C21 C22 C34 -175.11(19) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C34 C22 C23 C24 175.45(19) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C22 C23 C24 C35 -176.96(19) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
C6 C19 C24 C23 178.10(18) . . . . ?
C20 C19 C24 C35 177.17(19) . . . . ?
C6 C19 C24 C35 -4.0(3) . . . . ?
C16 C15 C25 C26 87.1(2) . . . . ?
C14 C15 C25 C26 -92.1(2) . . . . ?
C16 C15 C25 C30 -90.0(2) . . . . ?
C14 C15 C25 C30 90.8(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C15 C25 C26 C27 -176.16(18) . . . . ?
C30 C25 C26 C36 -178.65(19) . . . . ?
C15 C25 C26 C36 4.3(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C36 C26 C27 C28 179.6(2) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C26 C27 C28 C37 -179.2(2) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C37 C28 C29 C30 179.2(2) . . . . ?
C28 C29 C30 C25 0.1(3) . . . . ?
C28 C29 C30 C38 -179.3(2) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
C15 C25 C30 C29 176.12(18) . . . . ?
C26 C25 C30 C38 178.41(19) . . . . ?
C15 C25 C30 C38 -4.5(3) . . . . ?
C5 C4 C31 C41 176.95(19) . . . . ?
C3 C4 C31 C41 0.1(3) . . . . ?
C5 C4 C31 C40 57.6(3) . . . . ?
C3 C4 C31 C40 -119.2(2) . . . . ?
C5 C4 C31 C39 -61.3(3) . . . . ?
C3 C4 C31 C39 121.8(2) . . . . ?
C18 C17 C32 C42 -3.9(3) . . . . ?
C16 C17 C32 C42 179.65(19) . . . . ?
C18 C17 C32 C44 -125.3(2) . . . . ?
C16 C17 C32 C44 58.3(2) . . . . ?
C18 C17 C32 C43 114.9(2) . . . . ?
C16 C17 C32 C43 -61.6(2) . . . . ?
C51 P1 C45 C46 -57.15(18) . . . . ?
C57 P1 C45 C46 54.99(18) . . . . ?
Pd1 P1 C45 C46 172.60(13) . . . . ?
C51 P1 C45 C50 71.92(16) . . . . ?
C57 P1 C45 C50 -175.94(15) . . . . ?
Pd1 P1 C45 C50 -58.33(16) . . . . ?
C50 C45 C46 C47 59.9(2) . . . . ?
P1 C45 C46 C47 -168.59(15) . . . . ?
C45 C46 C47 C48 -56.8(3) . . . . ?
C46 C47 C48 C49 54.2(3) . . . . ?
C47 C48 C49 C50 -54.8(3) . . . . ?
C48 C49 C50 C45 58.1(2) . . . . ?
C46 C45 C50 C49 -60.9(2) . . . . ?
P1 C45 C50 C49 166.75(14) . . . . ?
C45 P1 C51 C52 -61.21(17) . . . . ?
C57 P1 C51 C52 -173.30(15) . . . . ?
Pd1 P1 C51 C52 69.09(16) . . . . ?
C45 P1 C51 C56 69.2(2) . . . . ?
C57 P1 C51 C56 -42.9(2) . . . . ?
Pd1 P1 C51 C56 -160.50(16) . . . . ?
C56 C51 C52 C53 60.4(2) . . . . ?
P1 C51 C52 C53 -165.34(16) . . . . ?
C51 C52 C53 C54 -56.8(3) . . . . ?
C52 C53 C54 C55 54.5(3) . . . . ?
C53 C54 C55 C56 -55.1(3) . . . . ?
C54 C55 C56 C51 57.2(3) . . . . ?
C52 C51 C56 C55 -60.0(3) . . . . ?
P1 C51 C56 C55 168.17(18) . . . . ?
C45 P1 C57 C58 179.10(17) . . . . ?
C51 P1 C57 C58 -65.15(19) . . . . ?
Pd1 P1 C57 C58 56.93(18) . . . . ?
C45 P1 C57 C62 53.98(19) . . . . ?
C51 P1 C57 C62 169.72(17) . . . . ?
Pd1 P1 C57 C62 -68.19(17) . . . . ?
C62 C57 C58 C59 -57.3(3) . . . . ?
P1 C57 C58 C59 175.7(2) . . . . ?
C57 C58 C59 C60 57.4(3) . . . . ?
C58 C59 C60 C61 -56.4(3) . . . . ?
C59 C60 C61 C62 56.0(3) . . . . ?
C60 C61 C62 C57 -56.8(3) . . . . ?
C58 C57 C62 C61 57.2(3) . . . . ?
P1 C57 C62 C61 -176.97(17) . . . . ?
C105 C100 C101 C102 1.0(10) . . . . ?
C106 C100 C101 C102 -178.7(6) . . . . ?
C100 C101 C102 C103 -0.3(10) . . . . ?
C101 C102 C103 C104 0.0(10) . . . . ?
C102 C103 C104 C105 -0.5(9) . . . . ?
C101 C100 C105 C104 -1.5(10) . . . . ?
C106 C100 C105 C104 178.2(6) . . . . ?
C103 C104 C105 C100 1.2(10) . . . . ?
