#------------------------------------------------------------------------------
#$Date: 2020-08-05 01:38:47 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705015.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_7705015
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            'C94 H93 B F24 P Pd S2'
_chemical_formula_weight         1890.98
_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   mixed
_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                111.6280(10)
_cell_angle_beta                 102.1630(10)
_cell_angle_gamma                92.6780(10)
_cell_formula_units_Z            2
_cell_length_a                   15.9777(3)
_cell_length_b                   17.5645(3)
_cell_length_c                   19.4418(3)
_cell_measurement_reflns_used    9475
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.52
_cell_volume                     4911.50(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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            134048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         1.316
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       prism
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         20034
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0467
_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)+(0.0591P)²+5.9232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15072
_reflns_number_total             20034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02237c3.cif
_cod_data_source_block           shelx_CCDC8
_cod_database_code               7705015
_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.
;
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
C1 C 0.59025(19) 0.88511(19) 0.77659(17) 0.0241(6) Uani 1 1 d . . . . .
H1 H 0.579477 0.943021 0.803505 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6719(2) 0.8719(2) 0.82631(19) 0.0369(8) Uani 1 1 d . . . . .
H2A H 0.685494 0.815270 0.801262 0.044 Uiso 1 1 calc R U . . .
H2B H 0.721339 0.911632 0.831928 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6585(3) 0.8839(3) 0.9053(2) 0.0511(11) Uani 1 1 d . . . . .
H3A H 0.710787 0.872962 0.935911 0.061 Uiso 1 1 calc R U . . .
H3B H 0.650025 0.941992 0.931980 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5001(3) 0.8399(3) 0.8506(2) 0.0476(10) Uani 1 1 d . . . . .
H4A H 0.486673 0.896531 0.875855 0.057 Uiso 1 1 calc R U . . .
H4B H 0.450826 0.800264 0.845532 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5117(2) 0.8278(2) 0.77076(19) 0.0356(8) Uani 1 1 d . . . . .
H5A H 0.519258 0.769614 0.743451 0.043 Uiso 1 1 calc R U . . .
H5B H 0.459156 0.839570 0.741045 0.043 Uiso 1 1 calc R U . . .
C6 C 0.50482(19) 0.90045(17) 0.63354(17) 0.0227(6) Uani 1 1 d . . . . .
H6 H 0.458165 0.858105 0.629826 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5017(2) 0.88932(19) 0.55074(18) 0.0264(7) Uani 1 1 d . . . . .
H7A H 0.543288 0.932690 0.550406 0.032 Uiso 1 1 calc R U . . .
H7B H 0.518327 0.834800 0.523218 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4106(2) 0.8951(2) 0.5106(2) 0.0337(8) Uani 1 1 d . . . . .
H8A H 0.409711 0.889959 0.457998 0.040 Uiso 1 1 calc R U . . .
H8B H 0.370075 0.848818 0.507287 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3810(3) 0.9762(2) 0.5527(2) 0.0429(9) Uani 1 1 d . . . . .
H9A H 0.320657 0.976496 0.526977 0.051 Uiso 1 1 calc R U . . .
H9B H 0.417640 1.022221 0.551026 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3865(2) 0.9892(2) 0.6356(2) 0.0428(9) Uani 1 1 d . . . . .
H10A H 0.345306 0.946335 0.637294 0.051 Uiso 1 1 calc R U . . .
H10B H 0.369641 1.043861 0.662373 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4782(2) 0.9846(2) 0.6769(2) 0.0355(8) Uani 1 1 d . . . . .
H11A H 0.479560 0.991011 0.729933 0.043 Uiso 1 1 calc R U . . .
H11B H 0.519160 1.029874 0.678869 0.043 Uiso 1 1 calc R U . . .
C12 C 0.69654(19) 0.95643(17) 0.70253(17) 0.0233(6) Uani 1 1 d . . . . .
H12 H 0.748946 0.935930 0.724235 0.028 Uiso 1 1 calc R U . . .
C13 C 0.71277(19) 0.96307(19) 0.62990(18) 0.0259(7) Uani 1 1 d . . . . .
H13A H 0.712713 0.907167 0.591552 0.031 Uiso 1 1 calc R U . . .
H13B H 0.665992 0.988674 0.608019 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7996(2) 1.01544(19) 0.6485(2) 0.0301(7) Uani 1 1 d . . . . .
H14A H 0.846555 0.987350 0.666534 0.036 Uiso 1 1 calc R U . . .
H14B H 0.808734 1.021054 0.601714 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8034(2) 1.1009(2) 0.7097(2) 0.0399(9) Uani 1 1 d . . . . .
H15A H 0.861725 1.132011 0.723226 0.048 Uiso 1 1 calc R U . . .
H15B H 0.761120 1.131561 0.689355 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7833(2) 1.0950(2) 0.7807(2) 0.0404(9) Uani 1 1 d . . . . .
H16A H 0.782581 1.151334 0.818050 0.048 Uiso 1 1 calc R U . . .
H16B H 0.829643 1.070398 0.804445 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6962(2) 1.0426(2) 0.7627(2) 0.0406(9) Uani 1 1 d . . . . .
H17A H 0.648871 1.069247 0.743070 0.049 Uiso 1 1 calc R U . . .
H17B H 0.686542 1.037716 0.809651 0.049 Uiso 1 1 calc R U . . .
C18 C 0.43646(18) 0.62122(16) 0.57826(16) 0.0178(6) Uani 1 1 d . . . . .
C19 C 0.47793(18) 0.56967(17) 0.61115(16) 0.0182(6) Uani 1 1 d . . . . .
C20 C 0.42896(18) 0.50943(17) 0.62275(16) 0.0203(6) Uani 1 1 d . . . . .
H20 H 0.457882 0.476189 0.646533 0.024 Uiso 1 1 calc R U . . .
C21 C 0.33953(18) 0.49686(18) 0.60056(17) 0.0224(6) Uani 1 1 d . . . . .
C22 C 0.2863(2) 0.4330(2) 0.6168(2) 0.0384(9) Uani 1 1 d . . . . .
C401 C 0.2215(4) 0.4903(4) 0.6711(4) 0.0343(16) Uani 0.562(6) 1 d . . P A 1
H40A H 0.257761 0.532353 0.718273 0.051 Uiso 0.562(6) 1 calc R U P A 1
H40B H 0.185307 0.517357 0.642172 0.051 Uiso 0.562(6) 1 calc R U P A 1
H40C H 0.184490 0.453756 0.683556 0.051 Uiso 0.562(6) 1 calc R U P A 1
C400 C 0.3365(4) 0.3990(4) 0.6691(4) 0.0309(16) Uani 0.562(6) 1 d . . P A 1
H40D H 0.376326 0.443745 0.711722 0.046 Uiso 0.562(6) 1 calc R U P A 1
H40E H 0.297002 0.372831 0.688744 0.046 Uiso 0.562(6) 1 calc R U P A 1
H40F H 0.369614 0.357776 0.641432 0.046 Uiso 0.562(6) 1 calc R U P A 1
C402 C 0.2244(4) 0.3751(4) 0.5506(4) 0.0285(15) Uani 0.562(6) 1 d . . P A 1
H40G H 0.195143 0.404377 0.520336 0.043 Uiso 0.562(6) 1 calc R U P A 1
H40H H 0.254266 0.333140 0.519596 0.043 Uiso 0.562(6) 1 calc R U P A 1
H40I H 0.181654 0.348195 0.566907 0.043 Uiso 0.562(6) 1 calc R U P A 1
C502 C 0.3282(5) 0.3409(4) 0.5740(5) 0.0290(19) Uani 0.438(6) 1 d . . P A 2
H50A H 0.318016 0.327114 0.519048 0.043 Uiso 0.438(6) 1 calc R U P A 2
H50B H 0.390471 0.348297 0.596565 0.043 Uiso 0.438(6) 1 calc R U P A 2
H50C H 0.299477 0.295886 0.582724 0.043 Uiso 0.438(6) 1 calc R U P A 2
C501 C 0.3042(5) 0.4464(6) 0.6940(4) 0.033(2) Uani 0.438(6) 1 d . . P A 2
H50D H 0.366780 0.459834 0.715773 0.049 Uiso 0.438(6) 1 calc R U P A 2
H50E H 0.275526 0.492505 0.720727 0.049 Uiso 0.438(6) 1 calc R U P A 2
H50F H 0.282932 0.396394 0.699672 0.049 Uiso 0.438(6) 1 calc R U P A 2
C500 C 0.1957(5) 0.4118(5) 0.5715(5) 0.0252(18) Uani 0.438(6) 1 d . . P A 2
H50G H 0.193929 0.404371 0.518693 0.038 Uiso 0.438(6) 1 calc R U P A 2
H50H H 0.170229 0.360389 0.572340 0.038 Uiso 0.438(6) 1 calc R U P A 2
H50I H 0.162824 0.456500 0.593394 0.038 Uiso 0.438(6) 1 calc R U P A 2
C28 C 0.29963(18) 0.54787(18) 0.56655(16) 0.0207(6) Uani 1 1 d . . . . .
H28 H 0.238389 0.539149 0.549554 0.025 Uiso 1 1 calc R U . . .
C29 C 0.34516(18) 0.61057(17) 0.55644(16) 0.0185(6) Uani 1 1 d . . . . .
C30 C 0.29551(17) 0.66960(17) 0.53012(17) 0.0196(6) Uani 1 1 d . . . . .
C31 C 0.28188(18) 0.66477(17) 0.45516(17) 0.0211(6) Uani 1 1 d . . . . .
C32 C 0.23273(19) 0.72005(18) 0.43434(18) 0.0251(7) Uani 1 1 d . . . . .
H32 H 0.222661 0.716599 0.383282 0.030 Uiso 1 1 calc R U . . .
C33 C 0.19816(19) 0.77985(18) 0.4859(2) 0.0278(7) Uani 1 1 d . . . . .
C34 C 0.2131(2) 0.78358(19) 0.55981(19) 0.0283(7) Uani 1 1 d . . . . .
H34 H 0.190080 0.824467 0.595750 0.034 Uiso 1 1 calc R U . . .
C35 C 0.26084(19) 0.72936(18) 0.58331(18) 0.0242(6) Uani 1 1 d . . . . .
C36 C 0.2728(2) 0.7353(2) 0.66421(19) 0.0331(7) Uani 1 1 d . . . . .
H36A H 0.260995 0.789566 0.696141 0.050 Uiso 1 1 calc R U . . .
H36B H 0.332401 0.728185 0.683834 0.050 Uiso 1 1 calc R U . . .
H36C H 0.232834 0.691889 0.665259 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1465(2) 0.8403(2) 0.4622(2) 0.0402(9) Uani 1 1 d . . . . .
H37A H 0.085054 0.825377 0.457340 0.060 Uiso 1 1 calc R U . . .
H37B H 0.154928 0.838145 0.413075 0.060 Uiso 1 1 calc R U . . .
H37C H 0.166215 0.896356 0.500931 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3185(2) 0.60163(19) 0.39740(18) 0.0268(7) Uani 1 1 d . . . . .
H38A H 0.300139 0.606325 0.347910 0.040 Uiso 1 1 calc R U . . .
H38B H 0.297461 0.546120 0.392546 0.040 Uiso 1 1 calc R U . . .
H38C H 0.381723 0.611200 0.414023 0.040 Uiso 1 1 calc R U . . .
C39 C 0.57243(18) 0.58372(16) 0.63780(16) 0.0183(6) Uani 1 1 d . . . . .
C40 C 0.62309(18) 0.59337(16) 0.58905(17) 0.0179(6) Uani 1 1 d . . . . .
C41 C 0.71064(18) 0.62040(17) 0.61786(17) 0.0189(6) Uani 1 1 d . . . . .
C42 C 0.75063(17) 0.63833(16) 0.69560(17) 0.0184(6) Uani 1 1 d . . . . .
C43 C 0.70217(18) 0.62005(17) 0.74036(17) 0.0202(6) Uani 1 1 d . . . . .
C44 C 0.61342(19) 0.59311(17) 0.71100(17) 0.0205(6) Uani 1 1 d . . . . .
C45 C 0.83904(18) 0.68227(17) 0.72662(16) 0.0202(6) Uani 1 1 d . . . . .
C46 C 0.85804(18) 0.75160(18) 0.70913(16) 0.0206(6) Uani 1 1 d . . . . .
C47 C 0.94368(19) 0.79402(18) 0.73717(17) 0.0242(6) Uani 1 1 d . . . . .
C48 C 0.96918(19) 0.8706(2) 0.72540(19) 0.0275(7) Uani 1 1 d . . . . .
C49 C 0.99296(19) 0.8642(2) 0.6582(2) 0.0331(8) Uani 1 1 d . . . . .
C50 C 1.0203(2) 0.9366(3) 0.6510(2) 0.0430(10) Uani 1 1 d . . . . .
H50 H 1.036075 0.933047 0.605591 0.052 Uiso 1 1 calc R U . . .
C51 C 1.0251(2) 1.0134(3) 0.7079(3) 0.0469(11) Uani 1 1 d . . . . .
C52 C 1.0543(3) 1.0913(3) 0.6984(3) 0.0695(15) Uani 1 1 d . . . . .
H52A H 1.114744 1.092229 0.695329 0.104 Uiso 1 1 calc R U . . .
H52B H 1.048837 1.139766 0.742168 0.104 Uiso 1 1 calc R U . . .
H52C H 1.018117 1.092506 0.651403 0.104 Uiso 1 1 calc R U . . .
C53 C 1.0017(2) 1.0184(2) 0.7739(2) 0.0435(10) Uani 1 1 d . . . . .
H53 H 1.004970 1.071019 0.813336 0.052 Uiso 1 1 calc R U . . .
C54 C 0.9734(2) 0.9473(2) 0.7834(2) 0.0334(8) Uani 1 1 d . . . . .
C55 C 0.9490(3) 0.9547(2) 0.8564(2) 0.0440(9) Uani 1 1 d . . . . .
H55A H 0.890781 0.925081 0.844066 0.066 Uiso 1 1 calc R U . . .
H55B H 0.949869 1.013104 0.887852 0.066 Uiso 1 1 calc R U . . .
H55C H 0.990332 0.930550 0.884545 0.066 Uiso 1 1 calc R U . . .
C56 C 0.9892(2) 0.7812(2) 0.5959(2) 0.0409(9) Uani 1 1 d . . . . .
H56A H 1.008613 0.788560 0.553932 0.061 Uiso 1 1 calc R U . . .
H56B H 0.929630 0.752991 0.577154 0.061 Uiso 1 1 calc R U . . .
H56C H 1.026854 0.747860 0.616031 0.061 Uiso 1 1 calc R U . . .
C57 C 1.00544(19) 0.76525(19) 0.77899(18) 0.0267(7) Uani 1 1 d . . . . .
H57 H 1.063116 0.792561 0.795708 0.032 Uiso 1 1 calc R U . . .
C58 C 0.98742(19) 0.69787(19) 0.79804(18) 0.0253(7) Uani 1 1 d . . . . .
C59 C 0.90280(18) 0.65778(18) 0.77143(17) 0.0233(6) Uani 1 1 d . . . . .
H59 H 0.888354 0.612487 0.784292 0.028 Uiso 1 1 calc R U . . .
C60 C 1.0609(2) 0.6688(2) 0.8430(2) 0.0329(8) Uani 1 1 d . . . . .
C61 C 1.1216(2) 0.6331(3) 0.7909(3) 0.0557(11) Uani 1 1 d . . . . .
H61A H 1.143636 0.675631 0.775387 0.084 Uiso 1 1 calc R U . . .
H61B H 1.170036 0.615246 0.818668 0.084 Uiso 1 1 calc R U . . .
H61C H 1.089725 0.585690 0.745573 0.084 Uiso 1 1 calc R U . . .
C62 C 1.1105(2) 0.7420(2) 0.9151(2) 0.0429(9) Uani 1 1 d . . . . .
H62A H 1.132666 0.785479 0.900676 0.064 Uiso 1 1 calc R U . . .
H62B H 1.071627 0.763808 0.948343 0.064 Uiso 1 1 calc R U . . .
H62C H 1.158913 0.723484 0.942194 0.064 Uiso 1 1 calc R U . . .
C63 C 1.0270(2) 0.6018(2) 0.8668(3) 0.0478(10) Uani 1 1 d . . . . .
H63A H 0.995106 0.554572 0.821250 0.072 Uiso 1 1 calc R U . . .
H63B H 1.075694 0.583806 0.894095 0.072 Uiso 1 1 calc R U . . .
H63C H 0.988408 0.624129 0.900245 0.072 Uiso 1 1 calc R U . . .
C64 C 0.44630(19) 0.79869(18) 0.11564(17) 0.0245(6) Uani 1 1 d . . . . .
C66 C 0.53131(19) 0.78755(18) 0.11346(17) 0.0228(6) Uani 1 1 d . . . . .
H66 H 0.555156 0.802675 0.078740 0.027 Uiso 1 1 calc R U . . .
C67 C 0.58318(18) 0.75501(17) 0.16022(16) 0.0203(6) Uani 1 1 d . . . . .
C68 C 0.54437(19) 0.73428(18) 0.21031(17) 0.0234(6) Uani 1 1 d . . . . .
H68 H 0.576665 0.711166 0.242849 0.028 Uiso 1 1 calc R U . . .
C69 C 0.4596(2) 0.74668(18) 0.21365(18) 0.0267(7) Uani 1 1 d . . . . .
C70 C 0.4216(2) 0.7278(2) 0.2705(2) 0.0404(9) Uani 1 1 d . . . . .
C74 C 0.4095(2) 0.77852(18) 0.16603(18) 0.0276(7) Uani 1 1 d . . . . .
H74 H 0.351475 0.786266 0.167994 0.033 Uiso 1 1 calc R U . . .
C76 C 0.65832(18) 0.63720(18) 0.08342(16) 0.0206(6) Uani 1 1 d . . . . .
C77 C 0.66395(18) 0.56718(17) 0.10159(17) 0.0215(6) Uani 1 1 d . . . . .
H77 H 0.685155 0.574468 0.153390 0.026 Uiso 1 1 calc R U . . .
C78 C 0.63953(18) 0.48739(18) 0.04636(17) 0.0230(6) Uani 1 1 d . . . . .
C79 C 0.60758(18) 0.47391(18) -0.02960(17) 0.0231(6) Uani 1 1 d . . . . .
H79 H 0.590546 0.419448 -0.067397 0.028 Uiso 1 1 calc R U . . .
C80 C 0.60114(18) 0.54230(18) -0.04898(17) 0.0227(6) Uani 1 1 d . . . . .
C81 C 0.5714(2) 0.5286(2) -0.13108(18) 0.0298(7) Uani 1 1 d . . . . .
C82 C 0.62616(18) 0.62180(18) 0.00631(17) 0.0216(6) Uani 1 1 d . . . . .
H82 H 0.621234 0.667334 -0.008852 0.026 Uiso 1 1 calc R U . . .
C83 C 0.6486(2) 0.41397(19) 0.06734(18) 0.0300(7) Uani 1 1 d . . . . .
C84 C 0.72568(18) 0.79750(18) 0.12111(17) 0.0209(6) Uani 1 1 d . . . . .
C85 C 0.72031(19) 0.88178(18) 0.15407(18) 0.0245(6) Uani 1 1 d . . . . .
H85 H 0.685802 0.899887 0.189798 0.029 Uiso 1 1 calc R U . . .
C86 C 0.76336(19) 0.94029(19) 0.13680(18) 0.0270(7) Uani 1 1 d . . . . .
C87 C 0.81438(19) 0.9161(2) 0.08482(19) 0.0289(7) Uani 1 1 d . . . . .
H87 H 0.843669 0.955548 0.072266 0.035 Uiso 1 1 calc R U . . .
C88 C 0.82137(19) 0.8332(2) 0.05197(18) 0.0272(7) Uani 1 1 d . . . . .
C89 C 0.8757(2) 0.8046(2) -0.0043(2) 0.0416(9) Uani 1 1 d . . . . .
C90 C 0.77806(18) 0.77520(19) 0.06972(17) 0.0238(6) Uani 1 1 d . . . . .
H90 H 0.784317 0.718558 0.046126 0.029 Uiso 1 1 calc R U . . .
C91 C 0.7527(2) 1.0291(2) 0.1733(2) 0.0408(9) Uani 1 1 d . . . . .
C92 C 0.74714(18) 0.73890(17) 0.22662(17) 0.0210(6) Uani 1 1 d . . . . .
C93 C 0.74331(19) 0.79188(17) 0.29915(17) 0.0217(6) Uani 1 1 d . . . . .
H93 H 0.696390 0.823126 0.304123 0.026 Uiso 1 1 calc R U . . .
C94 C 0.80548(19) 0.80108(17) 0.36494(17) 0.0239(6) Uani 1 1 d . . . . .
C95 C 0.8754(2) 0.75765(18) 0.36000(18) 0.0266(7) Uani 1 1 d . . . . .
H95 H 0.918146 0.763589 0.404482 0.032 Uiso 1 1 calc R U . . .
C96 C 0.88149(19) 0.70517(18) 0.28824(19) 0.0266(7) Uani 1 1 d . . . . .
C97 C 0.9571(2) 0.6582(3) 0.2809(2) 0.0427(9) Uani 1 1 d . . . . .
C102 C 0.81913(18) 0.69643(18) 0.22340(18) 0.0237(6) Uani 1 1 d . . . . .
H102 H 0.825451 0.660341 0.175042 0.028 Uiso 1 1 calc R U . . .
C103 C 0.7971(2) 0.8605(2) 0.44022(19) 0.0375(8) Uani 1 1 d . . . . .
C200 C 0.5810(3) 0.8269(3) 0.8992(2) 0.0535(11) Uani 1 1 d . . . . .
H20A H 0.572918 0.837406 0.950864 0.064 Uiso 1 1 calc R U . . .
H20B H 0.591457 0.768730 0.876352 0.064 Uiso 1 1 calc R U . . .
F27 F 0.9449(4) 0.5933(4) 0.2232(4) 0.109(3) Uani 0.778(3) 1 d . . P B 1
F26 F 0.9945(4) 0.6502(4) 0.3436(3) 0.126(3) Uani 0.778(3) 1 d . . P B 1
F28 F 1.0234(2) 0.7057(3) 0.2755(4) 0.1075(19) Uani 0.778(3) 1 d . . P B 1
F260 F 1.0234(9) 0.6830(8) 0.3274(7) 0.0549(6) Uani 0.222(3) 1 d . . P B 2
F270 F 0.9679(12) 0.6195(14) 0.2149(9) 0.058(7) Uani 0.222(3) 1 d . . P B 2
F280 F 0.9321(6) 0.5812(6) 0.2971(7) 0.0434(5) Uani 0.222(3) 1 d . . P B 2
C227 C 0.3966(2) 0.83674(19) 0.06547(19) 0.0294(7) Uani 1 1 d . . . . .
F1 F 0.54171(14) 0.59462(12) -0.14182(10) 0.0408(5) Uani 1 1 d . . . . .
F2 F 0.50815(16) 0.46572(14) -0.17005(12) 0.0578(6) Uani 1 1 d . . . . .
F3 F 0.63539(15) 0.51227(14) -0.16713(11) 0.0468(5) Uani 1 1 d . . . . .
F4 F 0.70601(15) 0.36875(14) 0.03644(15) 0.0575(6) Uani 1 1 d . . . . .
F5 F 0.67136(18) 0.43260(13) 0.14188(12) 0.0624(7) Uani 1 1 d . . . . .
F6 F 0.57475(13) 0.36160(12) 0.04172(13) 0.0434(5) Uani 1 1 d . . . . .
F7 F 0.8373(4) 0.7443(4) -0.0641(3) 0.0906(19) Uani 0.778(3) 1 d . . P B 1
F8 F 0.9464(3) 0.7796(5) 0.0274(3) 0.0925(16) Uani 0.778(3) 1 d . . P B 1
F9 F 0.9055(4) 0.8643(2) -0.0212(3) 0.0719(13) Uani 0.778(3) 1 d . . P B 1
F70 F 0.8854(12) 0.7226(7) -0.0336(11) 0.064(5) Uani 0.222(3) 1 d D . P B 2
F80 F 0.9512(9) 0.8405(9) 0.0093(11) 0.071(5) Uani 0.222(3) 1 d D . P B 2
F90 F 0.8366(10) 0.8072(13) -0.0787(7) 0.076(5) Uani 0.222(3) 1 d . . P B 2
F13 F 0.71563(16) 0.85972(17) 0.44675(12) 0.0648(7) Uani 1 1 d . . . . .
F10 F 0.8027(3) 1.07935(19) 0.1561(2) 0.0632(11) Uani 0.778(3) 1 d . . P B 1
F11 F 0.6727(2) 1.04325(19) 0.1593(3) 0.0718(13) Uani 0.778(3) 1 d . . P B 1
F12 F 0.7778(3) 1.05578(19) 0.2506(2) 0.0704(11) Uani 0.778(3) 1 d . . P B 1
F110 F 0.6883(8) 1.0449(8) 0.1246(7) 0.0434(5) Uani 0.222(3) 1 d . . P B 2
F100 F 0.8152(11) 1.0820(10) 0.1901(7) 0.0578(6) Uani 0.222(3) 1 d . . P B 2
F120 F 0.7286(9) 1.0513(7) 0.2353(6) 0.0468(5) Uani 0.222(3) 1 d . . P B 2
F14 F 0.8217(2) 0.93859(13) 0.45156(14) 0.0730(8) Uani 1 1 d . . . . .
F15 F 0.84227(16) 0.84648(14) 0.49910(11) 0.0549(6) Uani 1 1 d . . . . .
F20 F 0.40845(13) 0.80835(12) -0.00502(10) 0.0374(5) Uani 1 1 d . . . . .
F21 F 0.31127(12) 0.82648(13) 0.05880(12) 0.0434(5) Uani 1 1 d . . . . .
F23 F 0.4700(5) 0.6965(5) 0.3115(5) 0.084(3) Uani 0.778(3) 1 d . . P B 1
F24 F 0.3489(2) 0.6686(3) 0.2330(2) 0.0704(11) Uani 0.778(3) 1 d . . P B 1
F25 F 0.3872(4) 0.7897(3) 0.3112(3) 0.0747(14) Uani 0.778(3) 1 d . . P B 1
F230 F 0.455(2) 0.6747(14) 0.2914(17) 0.070(9) Uani 0.222(3) 1 d . . P B 2
F250 F 0.4587(16) 0.7932(8) 0.3457(8) 0.096(7) Uani 0.222(3) 1 d . . P B 2
F240 F 0.3445(6) 0.7152(8) 0.2613(7) 0.0434(5) Uani 0.222(3) 1 d . . P B 2
F44 F 0.42035(13) 0.91979(11) 0.09371(11) 0.0403(5) Uani 1 1 d . . . . .
P1 P 0.60544(5) 0.87701(4) 0.68324(4) 0.01899(16) Uani 1 1 d . . . . .
S1 S 0.49038(4) 0.70550(4) 0.56808(4) 0.02006(15) Uani 1 1 d . . . . .
S2 S 0.78281(4) 0.79462(4) 0.66061(4) 0.02167(16) Uani 1 1 d . . . . .
Pd1 Pd 0.63665(2) 0.74376(2) 0.62803(2) 0.01716(7) Uani 1 1 d . . . . .
B1 B 0.6788(2) 0.7318(2) 0.14833(19) 0.0201(7) Uani 1 1 d . . . . .
H410 H 0.7467(19) 0.6219(18) 0.5828(17) 0.019(7) Uiso 1 1 d . . . . .
H400 H 0.5970(17) 0.5772(16) 0.5363(17) 0.009(7) Uiso 1 1 d . . . . .
H430 H 0.731(2) 0.6334(19) 0.7940(19) 0.024(8) Uiso 1 1 d . . . . .
H440 H 0.583(2) 0.585(2) 0.7437(19) 0.028(9) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
C5 C1 C2 110.7(3) . . ?
C5 C1 P1 113.2(2) . . ?
C2 C1 P1 111.9(2) . . ?
C5 C1 H1 106.9 . . ?
C2 C1 H1 106.9 . . ?
P1 C1 H1 106.9 . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C200 C3 C2 111.4(3) . . ?
C200 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C200 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C200 C4 C5 111.0(3) . . ?
C200 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C200 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C1 C5 C4 110.8(3) . . ?
C1 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C11 110.3(2) . . ?
C7 C6 P1 114.2(2) . . ?
C11 C6 P1 114.9(2) . . ?
C7 C6 H6 105.5 . . ?
C11 C6 H6 105.5 . . ?
P1 C6 H6 105.5 . . ?
C8 C7 C6 109.9(3) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 111.5(3) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.2(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.4(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C6 109.0(3) . . ?
C10 C11 H11A 109.9 . . ?
C6 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C6 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C17 110.5(3) . . ?
C13 C12 P1 113.1(2) . . ?
C17 C12 P1 116.7(2) . . ?
C13 C12 H12 105.2 . . ?
C17 C12 H12 105.2 . . ?
P1 C12 H12 105.2 . . ?
C14 C13 C12 109.8(3) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 111.2(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.0(3) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 108.9(3) . . ?
C16 C17 H17A 109.9 . . ?
C12 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C12 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C29 119.1(2) . . ?
C19 C18 S1 124.5(2) . . ?
C29 C18 S1 116.2(2) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 C39 120.7(2) . . ?
C18 C19 C39 119.2(2) . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C28 117.1(2) . . ?
C20 C21 C22 121.4(3) . . ?
C28 C21 C22 121.4(3) . . ?
C501 C22 C500 119.4(5) . . ?
C402 C22 C400 116.6(5) . . ?
C501 C22 C21 112.9(4) . . ?
C402 C22 C21 114.2(3) . . ?
C500 C22 C21 113.3(4) . . ?
C400 C22 C21 114.6(3) . . ?
C402 C22 C401 102.7(4) . . ?
C400 C22 C401 102.0(4) . . ?
C21 C22 C401 104.2(3) . . ?
C501 C22 C502 104.5(5) . . ?
C500 C22 C502 101.1(5) . . ?
C21 C22 C502 102.9(3) . . ?
C22 C401 H40A 109.5 . . ?
C22 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C22 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C22 C400 H40D 109.5 . . ?
C22 C400 H40E 109.5 . . ?
H40D C400 H40E 109.5 . . ?
C22 C400 H40F 109.5 . . ?
H40D C400 H40F 109.5 . . ?
H40E C400 H40F 109.5 . . ?
C22 C402 H40G 109.5 . . ?
C22 C402 H40H 109.5 . . ?
H40G C402 H40H 109.5 . . ?
C22 C402 H40I 109.5 . . ?
H40G C402 H40I 109.5 . . ?
H40H C402 H40I 109.5 . . ?
C22 C502 H50A 109.5 . . ?
C22 C502 H50B 109.5 . . ?
H50A C502 H50B 109.5 . . ?
C22 C502 H50C 109.5 . . ?
H50A C502 H50C 109.5 . . ?
H50B C502 H50C 109.5 . . ?
C22 C501 H50D 109.5 . . ?
C22 C501 H50E 109.5 . . ?
H50D C501 H50E 109.5 . . ?
C22 C501 H50F 109.5 . . ?
H50D C501 H50F 109.5 . . ?
H50E C501 H50F 109.5 . . ?
C22 C500 H50G 109.5 . . ?
C22 C500 H50H 109.5 . . ?
H50G C500 H50H 109.5 . . ?
C22 C500 H50I 109.5 . . ?
H50G C500 H50I 109.5 . . ?
H50H C500 H50I 109.5 . . ?
C29 C28 C21 123.2(3) . . ?
C29 C28 H28 118.4 . . ?
C21 C28 H28 118.4 . . ?
C28 C29 C18 118.6(2) . . ?
C28 C29 C30 118.6(2) . . ?
C18 C29 C30 122.5(2) . . ?
C31 C30 C35 120.4(3) . . ?
C31 C30 C29 121.9(2) . . ?
C35 C30 C29 117.6(3) . . ?
C32 C31 C30 118.6(3) . . ?
C32 C31 C38 120.0(3) . . ?
C30 C31 C38 121.4(2) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 C37 120.9(3) . . ?
C32 C33 C37 121.0(3) . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C30 118.7(3) . . ?
C34 C35 C36 119.5(3) . . ?
C30 C35 C36 121.8(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 118.9(3) . . ?
C44 C39 C19 121.7(2) . . ?
C40 C39 C19 119.3(2) . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 Pd1 74.97(16) . . ?
C39 C40 Pd1 99.83(17) . . ?
C41 C40 H400 121.0(16) . . ?
C39 C40 H400 119.3(16) . . ?
Pd1 C40 H400 99.2(16) . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 Pd1 72.50(15) . . ?
C42 C41 Pd1 101.49(18) . . ?
C40 C41 H410 119.3(18) . . ?
C42 C41 H410 119.5(17) . . ?
Pd1 C41 H410 101.0(17) . . ?
C43 C42 C41 118.7(3) . . ?
C43 C42 C45 122.9(3) . . ?
C41 C42 C45 118.2(2) . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H430 117.0(18) . . ?
C44 C43 H430 122.7(18) . . ?
C39 C44 C43 121.4(3) . . ?
C39 C44 H440 121(2) . . ?
C43 C44 H440 117(2) . . ?
C59 C45 C46 120.3(3) . . ?
C59 C45 C42 122.2(3) . . ?
C46 C45 C42 117.6(2) . . ?
C45 C46 C47 118.5(3) . . ?
C45 C46 S2 125.3(2) . . ?
C47 C46 S2 116.0(2) . . ?
C57 C47 C46 118.9(3) . . ?
C57 C47 C48 118.5(3) . . ?
C46 C47 C48 122.6(3) . . ?
C54 C48 C49 120.8(3) . . ?
C54 C48 C47 119.1(3) . . ?
C49 C48 C47 120.0(3) . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 C56 121.0(3) . . ?
C48 C49 C56 120.7(3) . . ?
C51 C50 C49 121.9(4) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C53 119.0(3) . . ?
C50 C51 C52 120.9(4) . . ?
C53 C51 C52 120.2(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 C54 121.1(4) . . ?
C51 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C48 C54 C53 118.9(3) . . ?
C48 C54 C55 121.2(3) . . ?
C53 C54 C55 119.9(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C56 H56A 109.5 . . ?
C49 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C49 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C57 C58 123.3(3) . . ?
C47 C57 H57 118.4 . . ?
C58 C57 H57 118.4 . . ?
C59 C58 C57 117.2(3) . . ?
C59 C58 C60 123.1(3) . . ?
C57 C58 C60 119.6(3) . . ?
C45 C59 C58 121.7(3) . . ?
C45 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C63 C60 C62 108.5(3) . . ?
C63 C60 C58 111.8(3) . . ?
C62 C60 C58 110.0(3) . . ?
C63 C60 C61 108.9(3) . . ?
C62 C60 C61 110.0(3) . . ?
C58 C60 C61 107.7(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C74 C64 C66 120.5(3) . . ?
C74 C64 C227 120.4(3) . . ?
C66 C64 C227 119.0(3) . . ?
C64 C66 C67 122.7(3) . . ?
C64 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C66 C67 C68 115.9(3) . . ?
C66 C67 B1 121.1(2) . . ?
C68 C67 B1 122.6(2) . . ?
C69 C68 C67 121.7(3) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C74 C69 C68 121.1(3) . . ?
C74 C69 C70 118.6(3) . . ?
C68 C69 C70 120.3(3) . . ?
F240 C70 F230 108.7(16) . . ?
F23 C70 F25 112.5(5) . . ?
F23 C70 F24 103.9(5) . . ?
F25 C70 F24 100.5(4) . . ?
F240 C70 F250 109.1(10) . . ?
F230 C70 F250 91.5(15) . . ?
F240 C70 C69 121.1(6) . . ?
F230 C70 C69 114.3(13) . . ?
F23 C70 C69 115.8(4) . . ?
F25 C70 C69 112.6(3) . . ?
F24 C70 C69 110.0(3) . . ?
F250 C70 C69 108.0(5) . . ?
C64 C74 C69 118.2(3) . . ?
C64 C74 H74 120.9 . . ?
C69 C74 H74 120.9 . . ?
C82 C76 C77 115.7(3) . . ?
C82 C76 B1 121.1(2) . . ?
C77 C76 B1 122.9(3) . . ?
C78 C77 C76 122.2(3) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C79 C78 C77 120.9(3) . . ?
C79 C78 C83 118.3(3) . . ?
C77 C78 C83 120.9(3) . . ?
C78 C79 C80 118.0(3) . . ?
C78 C79 H79 121.0 . . ?
C80 C79 H79 121.0 . . ?
C79 C80 C82 120.9(3) . . ?
C79 C80 C81 118.6(3) . . ?
C82 C80 C81 120.4(3) . . ?
F2 C81 F1 106.1(3) . . ?
F2 C81 F3 106.2(3) . . ?
F1 C81 F3 105.5(2) . . ?
F2 C81 C80 113.4(3) . . ?
F1 C81 C80 113.1(3) . . ?
F3 C81 C80 112.0(3) . . ?
C80 C82 C76 122.3(3) . . ?
C80 C82 H82 118.9 . . ?
C76 C82 H82 118.9 . . ?
F5 C83 F4 107.6(3) . . ?
F5 C83 F6 105.3(3) . . ?
F4 C83 F6 104.9(3) . . ?
F5 C83 C78 114.0(3) . . ?
F4 C83 C78 111.9(3) . . ?
F6 C83 C78 112.5(2) . . ?
C85 C84 C90 115.7(3) . . ?
C85 C84 B1 120.5(3) . . ?
C90 C84 B1 123.6(3) . . ?
C86 C85 C84 122.7(3) . . ?
C86 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
C85 C86 C87 120.2(3) . . ?
C85 C86 C91 119.3(3) . . ?
C87 C86 C91 120.4(3) . . ?
C88 C87 C86 118.2(3) . . ?
C88 C87 H87 120.9 . . ?
C86 C87 H87 120.9 . . ?
C87 C88 C90 121.0(3) . . ?
C87 C88 C89 119.9(3) . . ?
C90 C88 C89 119.1(3) . . ?
F7 C89 F9 110.4(4) . . ?
F7 C89 F8 107.0(5) . . ?
F9 C89 F8 104.6(4) . . ?
F80 C89 F70 102.9(9) . . ?
F80 C89 F90 101.1(11) . . ?
F70 C89 F90 94.8(10) . . ?
F7 C89 C88 112.8(3) . . ?
F80 C89 C88 121.1(7) . . ?
F9 C89 C88 112.5(3) . . ?
F8 C89 C88 109.1(3) . . ?
F70 C89 C88 119.2(6) . . ?
F90 C89 C88 113.4(5) . . ?
C88 C90 C84 122.1(3) . . ?
C88 C90 H90 119.0 . . ?
C84 C90 H90 119.0 . . ?
F100 C91 F120 101.7(10) . . ?
F11 C91 F10 109.8(3) . . ?
F100 C91 F110 106.9(9) . . ?
F120 C91 F110 103.9(8) . . ?
F11 C91 F12 104.6(4) . . ?
F10 C91 F12 104.6(4) . . ?
F100 C91 C86 118.5(9) . . ?
F120 C91 C86 117.2(6) . . ?
F11 C91 C86 113.6(3) . . ?
F10 C91 C86 113.0(3) . . ?
F110 C91 C86 107.3(6) . . ?
F12 C91 C86 110.5(3) . . ?
C93 C92 C102 115.5(3) . . ?
C93 C92 B1 123.6(2) . . ?
C102 C92 B1 120.6(3) . . ?
C92 C93 C94 122.8(3) . . ?
C92 C93 H93 118.6 . . ?
C94 C93 H93 118.6 . . ?
C95 C94 C93 120.4(3) . . ?
C95 C94 C103 120.5(3) . . ?
C93 C94 C103 119.1(3) . . ?
C94 C95 C96 118.1(3) . . ?
C94 C95 H95 121.0 . . ?
C96 C95 H95 121.0 . . ?
C102 C96 C95 120.9(3) . . ?
C102 C96 C97 119.7(3) . . ?
C95 C96 C97 119.4(3) . . ?
F260 C97 F270 111.9(11) . . ?
F27 C97 F26 113.6(5) . . ?
F27 C97 F28 104.7(5) . . ?
F26 C97 F28 98.6(5) . . ?
F260 C97 C96 120.9(7) . . ?
F27 C97 C96 115.6(4) . . ?
F270 C97 C96 118.5(9) . . ?
F26 C97 C96 113.2(3) . . ?
F28 C97 C96 109.2(3) . . ?
F260 C97 F280 97.7(8) . . ?
F270 C97 F280 96.9(10) . . ?
C96 C97 F280 104.5(4) . . ?
C96 C102 C92 122.3(3) . . ?
C96 C102 H102 118.8 . . ?
C92 C102 H102 118.8 . . ?
F15 C103 F14 107.4(3) . . ?
F15 C103 F13 106.2(3) . . ?
F14 C103 F13 104.1(3) . . ?
F15 C103 C94 113.4(3) . . ?
F14 C103 C94 112.2(3) . . ?
F13 C103 C94 112.9(3) . . ?
C3 C200 C4 110.9(3) . . ?
C3 C200 H20A 109.5 . . ?
C4 C200 H20A 109.5 . . ?
C3 C200 H20B 109.5 . . ?
C4 C200 H20B 109.5 . . ?
H20A C200 H20B 108.0 . . ?
F20 C227 F21 107.1(3) . . ?
F20 C227 F44 105.6(3) . . ?
F21 C227 F44 105.4(2) . . ?
F20 C227 C64 113.5(2) . . ?
F21 C227 C64 113.3(3) . . ?
F44 C227 C64 111.4(3) . . ?
C1 P1 C6 106.31(14) . . ?
C1 P1 C12 106.44(14) . . ?
C6 P1 C12 110.49(14) . . ?
C1 P1 Pd1 104.38(10) . . ?
C6 P1 Pd1 115.67(10) . . ?
C12 P1 Pd1 112.73(10) . . ?
C18 S1 Pd1 117.28(10) . . ?
C46 S2 Pd1 119.59(10) . . ?
P1 Pd1 S1 87.24(3) . . ?
P1 Pd1 S2 89.89(3) . . ?
S1 Pd1 S2 164.01(3) . . ?
P1 Pd1 C40 157.96(7) . . ?
S1 Pd1 C40 78.64(7) . . ?
S2 Pd1 C40 108.20(7) . . ?
P1 Pd1 C41 157.67(7) . . ?
S1 Pd1 C41 110.96(7) . . ?
S2 Pd1 C41 76.00(7) . . ?
C40 Pd1 C41 32.53(9) . . ?
C92 B1 C76 112.2(2) . . ?
C92 B1 C67 113.7(2) . . ?
C76 B1 C67 103.8(2) . . ?
C92 B1 C84 104.0(2) . . ?
C76 B1 C84 112.7(2) . . ?
C67 B1 C84 110.6(2) . . ?
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
C1 C5 1.530(4) . ?
C1 C2 1.534(4) . ?
C1 P1 1.836(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.533(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C200 1.511(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C200 1.514(6) . ?
C4 C5 1.539(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.538(4) . ?
C6 C11 1.539(4) . ?
C6 P1 1.841(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.527(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.537(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(4) . ?
C12 C17 1.535(4) . ?
C12 P1 1.844(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.522(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.404(4) . ?
C18 C29 1.414(4) . ?
C18 S1 1.772(3) . ?
C19 C20 1.398(4) . ?
C19 C39 1.466(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C28 1.400(4) . ?
C21 C22 1.538(4) . ?
C22 C501 1.393(8) . ?
C22 C402 1.440(7) . ?
C22 C500 1.476(8) . ?
C22 C400 1.478(6) . ?
C22 C401 1.725(7) . ?
C22 C502 1.762(8) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C400 H40D 0.9800 . ?
C400 H40E 0.9800 . ?
C400 H40F 0.9800 . ?
C402 H40G 0.9800 . ?
C402 H40H 0.9800 . ?
C402 H40I 0.9800 . ?
C502 H50A 0.9800 . ?
C502 H50B 0.9800 . ?
C502 H50C 0.9800 . ?
C501 H50D 0.9800 . ?
C501 H50E 0.9800 . ?
C501 H50F 0.9800 . ?
C500 H50G 0.9800 . ?
C500 H50H 0.9800 . ?
C500 H50I 0.9800 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.504(4) . ?
C30 C31 1.397(4) . ?
C30 C35 1.405(4) . ?
C31 C32 1.396(4) . ?
C31 C38 1.501(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 C37 1.517(4) . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.507(4) . ?
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 C44 1.381(4) . ?
C39 C40 1.418(4) . ?
C40 C41 1.381(4) . ?
C40 Pd1 2.450(3) . ?
C40 H400 0.95(3) . ?
C41 C42 1.420(4) . ?
C41 Pd1 2.481(3) . ?
C41 H410 0.99(3) . ?
C42 C43 1.388(4) . ?
C42 C45 1.467(4) . ?
C43 C44 1.399(4) . ?
C43 H430 0.98(3) . ?
C44 H440 0.93(3) . ?
C45 C59 1.387(4) . ?
C45 C46 1.416(4) . ?
C46 C47 1.420(4) . ?
C46 S2 1.743(3) . ?
C47 C57 1.379(4) . ?
C47 C48 1.498(4) . ?
C48 C54 1.389(5) . ?
C48 C49 1.403(5) . ?
C49 C50 1.389(5) . ?
C49 C56 1.502(5) . ?
C50 C51 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C53 1.383(6) . ?
C51 C52 1.514(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.397(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.511(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.399(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(4) . ?
C58 C60 1.535(4) . ?
C59 H59 0.9500 . ?
C60 C63 1.530(5) . ?
C60 C62 1.534(5) . ?
C60 C61 1.535(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C74 1.382(4) . ?
C64 C66 1.389(4) . ?
C64 C227 1.494(4) . ?
C66 C67 1.396(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.400(4) . ?
C67 B1 1.641(4) . ?
C68 C69 1.392(4) . ?
C68 H68 0.9500 . ?
C69 C74 1.387(4) . ?
C69 C70 1.496(5) . ?
C70 F240 1.205(11) . ?
C70 F230 1.25(2) . ?
C70 F23 1.280(9) . ?
C70 F25 1.310(5) . ?
C70 F24 1.390(5) . ?
C70 F250 1.463(14) . ?
C74 H74 0.9500 . ?
C76 C82 1.396(4) . ?
C76 C77 1.401(4) . ?
C76 B1 1.640(4) . ?
C77 C78 1.390(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(4) . ?
C78 C83 1.494(4) . ?
C79 C80 1.387(4) . ?
C79 H79 0.9500 . ?
C80 C82 1.388(4) . ?
C80 C81 1.489(4) . ?
C81 F2 1.331(4) . ?
C81 F1 1.342(4) . ?
C81 F3 1.342(4) . ?
C82 H82 0.9500 . ?
C83 F5 1.325(4) . ?
C83 F4 1.336(4) . ?
C83 F6 1.341(4) . ?
C84 C85 1.395(4) . ?
C84 C90 1.395(4) . ?
C84 B1 1.646(4) . ?
C85 C86 1.388(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.389(5) . ?
C86 C91 1.492(5) . ?
C87 C88 1.377(5) . ?
C87 H87 0.9500 . ?
C88 C90 1.389(4) . ?
C88 C89 1.496(5) . ?
C89 F7 1.257(5) . ?
C89 F80 1.263(11) . ?
C89 F9 1.306(5) . ?
C89 F8 1.342(5) . ?
C89 F70 1.370(12) . ?
C89 F90 1.469(12) . ?
C90 H90 0.9500 . ?
C91 F100 1.233(15) . ?
C91 F120 1.271(11) . ?
C91 F11 1.305(5) . ?
C91 F10 1.339(5) . ?
C91 F110 1.358(12) . ?
C91 F12 1.360(5) . ?
C92 C93 1.390(4) . ?
C92 C102 1.400(4) . ?
C92 B1 1.634(4) . ?
C93 C94 1.395(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(4) . ?
C94 C103 1.490(5) . ?
C95 C96 1.386(5) . ?
C95 H95 0.9500 . ?
C96 C102 1.385(4) . ?
C96 C97 1.496(5) . ?
C97 F260 1.180(13) . ?
C97 F27 1.240(7) . ?
C97 F270 1.265(16) . ?
C97 F26 1.300(5) . ?
C97 F28 1.363(6) . ?
C97 F280 1.551(11) . ?
C102 H102 0.9500 . ?
C103 F15 1.330(4) . ?
C103 F14 1.332(4) . ?
C103 F13 1.334(4) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C227 F20 1.333(4) . ?
C227 F21 1.338(4) . ?
C227 F44 1.358(4) . ?
P1 Pd1 2.3154(7) . ?
S1 Pd1 2.3239(7) . ?
S2 Pd1 2.3274(7) . ?
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
C5 C1 C2 C3 -56.0(4) . . . . ?
P1 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C200 56.8(4) . . . . ?
C2 C1 C5 C4 55.8(4) . . . . ?
P1 C1 C5 C4 -177.6(2) . . . . ?
C200 C4 C5 C1 -56.1(4) . . . . ?
C11 C6 C7 C8 -58.8(3) . . . . ?
P1 C6 C7 C8 170.0(2) . . . . ?
C6 C7 C8 C9 57.0(3) . . . . ?
C7 C8 C9 C10 -55.7(4) . . . . ?
C8 C9 C10 C11 56.1(4) . . . . ?
C9 C10 C11 C6 -57.3(4) . . . . ?
C7 C6 C11 C10 58.7(4) . . . . ?
P1 C6 C11 C10 -170.4(2) . . . . ?
C17 C12 C13 C14 59.5(3) . . . . ?
P1 C12 C13 C14 -167.7(2) . . . . ?
C12 C13 C14 C15 -57.1(3) . . . . ?
C13 C14 C15 C16 55.1(4) . . . . ?
C14 C15 C16 C17 -55.3(4) . . . . ?
C15 C16 C17 C12 56.7(4) . . . . ?
C13 C12 C17 C16 -58.7(4) . . . . ?
P1 C12 C17 C16 170.3(3) . . . . ?
C29 C18 C19 C20 -0.7(4) . . . . ?
S1 C18 C19 C20 174.3(2) . . . . ?
C29 C18 C19 C39 -176.5(3) . . . . ?
S1 C18 C19 C39 -1.5(4) . . . . ?
C18 C19 C20 C21 2.0(4) . . . . ?
C39 C19 C20 C21 177.7(3) . . . . ?
C19 C20 C21 C28 -0.7(4) . . . . ?
C19 C20 C21 C22 -177.3(3) . . . . ?
C20 C21 C22 C501 56.3(6) . . . . ?
C28 C21 C22 C501 -120.2(6) . . . . ?
C20 C21 C22 C402 -127.5(5) . . . . ?
C28 C21 C22 C402 56.1(6) . . . . ?
C20 C21 C22 C500 -164.1(5) . . . . ?
C28 C21 C22 C500 19.5(6) . . . . ?
C20 C21 C22 C400 10.7(6) . . . . ?
C28 C21 C22 C400 -165.7(4) . . . . ?
C20 C21 C22 C401 121.2(4) . . . . ?
C28 C21 C22 C401 -55.2(4) . . . . ?
C20 C21 C22 C502 -55.8(4) . . . . ?
C28 C21 C22 C502 127.7(4) . . . . ?
C20 C21 C28 C29 -1.8(4) . . . . ?
C22 C21 C28 C29 174.7(3) . . . . ?
C21 C28 C29 C18 3.0(4) . . . . ?
C21 C28 C29 C30 -171.0(3) . . . . ?
C19 C18 C29 C28 -1.6(4) . . . . ?
S1 C18 C29 C28 -177.1(2) . . . . ?
C19 C18 C29 C30 172.1(3) . . . . ?
S1 C18 C29 C30 -3.3(4) . . . . ?
C28 C29 C30 C31 -104.3(3) . . . . ?
C18 C29 C30 C31 81.9(4) . . . . ?
C28 C29 C30 C35 74.1(3) . . . . ?
C18 C29 C30 C35 -99.6(3) . . . . ?
C35 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 C31 C32 177.9(3) . . . . ?
C35 C30 C31 C38 179.8(3) . . . . ?
C29 C30 C31 C38 -1.8(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C38 C31 C32 C33 -179.5(3) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C31 C32 C33 C37 178.7(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C37 C33 C34 C35 -179.5(3) . . . . ?
C33 C34 C35 C30 0.7(4) . . . . ?
C33 C34 C35 C36 -178.4(3) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C29 C30 C35 C34 -178.7(3) . . . . ?
C31 C30 C35 C36 178.8(3) . . . . ?
C29 C30 C35 C36 0.3(4) . . . . ?
C20 C19 C39 C44 -48.6(4) . . . . ?
C18 C19 C39 C44 127.2(3) . . . . ?
C20 C19 C39 C40 135.6(3) . . . . ?
C18 C19 C39 C40 -48.6(4) . . . . ?
C44 C39 C40 C41 -6.8(4) . . . . ?
C19 C39 C40 C41 169.0(2) . . . . ?
C44 C39 C40 Pd1 -85.1(3) . . . . ?
C19 C39 C40 Pd1 90.8(2) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
Pd1 C40 C41 C42 93.2(2) . . . . ?
C39 C40 C41 Pd1 -92.9(2) . . . . ?
C40 C41 C42 C43 6.7(4) . . . . ?
Pd1 C41 C42 C43 83.0(2) . . . . ?
C40 C41 C42 C45 -167.9(2) . . . . ?
Pd1 C41 C42 C45 -91.5(2) . . . . ?
C41 C42 C43 C44 -7.0(4) . . . . ?
C45 C42 C43 C44 167.3(3) . . . . ?
C40 C39 C44 C43 6.6(4) . . . . ?
C19 C39 C44 C43 -169.2(3) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C43 C42 C45 C59 51.1(4) . . . . ?
C41 C42 C45 C59 -134.6(3) . . . . ?
C43 C42 C45 C46 -129.0(3) . . . . ?
C41 C42 C45 C46 45.3(4) . . . . ?
C59 C45 C46 C47 1.2(4) . . . . ?
C42 C45 C46 C47 -178.7(3) . . . . ?
C59 C45 C46 S2 -174.3(2) . . . . ?
C42 C45 C46 S2 5.9(4) . . . . ?
C45 C46 C47 C57 1.3(4) . . . . ?
S2 C46 C47 C57 177.2(2) . . . . ?
C45 C46 C47 C48 -176.6(3) . . . . ?
S2 C46 C47 C48 -0.8(4) . . . . ?
C57 C47 C48 C54 -80.3(4) . . . . ?
C46 C47 C48 C54 97.6(4) . . . . ?
C57 C47 C48 C49 96.2(4) . . . . ?
C46 C47 C48 C49 -85.9(4) . . . . ?
C54 C48 C49 C50 -0.5(4) . . . . ?
C47 C48 C49 C50 -176.9(3) . . . . ?
C54 C48 C49 C56 179.3(3) . . . . ?
C47 C48 C49 C56 2.9(4) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C56 C49 C50 C51 -179.3(3) . . . . ?
C49 C50 C51 C53 -0.3(5) . . . . ?
C49 C50 C51 C52 -179.4(3) . . . . ?
C50 C51 C53 C54 -0.1(5) . . . . ?
C52 C51 C53 C54 179.1(3) . . . . ?
C49 C48 C54 C53 0.1(5) . . . . ?
C47 C48 C54 C53 176.6(3) . . . . ?
C49 C48 C54 C55 -179.3(3) . . . . ?
C47 C48 C54 C55 -2.8(5) . . . . ?
C51 C53 C54 C48 0.1(5) . . . . ?
C51 C53 C54 C55 179.5(3) . . . . ?
C46 C47 C57 C58 -2.6(5) . . . . ?
C48 C47 C57 C58 175.4(3) . . . . ?
C47 C57 C58 C59 1.4(5) . . . . ?
C47 C57 C58 C60 178.3(3) . . . . ?
C46 C45 C59 C58 -2.5(4) . . . . ?
C42 C45 C59 C58 177.4(3) . . . . ?
C57 C58 C59 C45 1.2(4) . . . . ?
C60 C58 C59 C45 -175.6(3) . . . . ?
C59 C58 C60 C63 -10.3(5) . . . . ?
C57 C58 C60 C63 172.9(3) . . . . ?
C59 C58 C60 C62 -130.9(3) . . . . ?
C57 C58 C60 C62 52.3(4) . . . . ?
C59 C58 C60 C61 109.3(4) . . . . ?
C57 C58 C60 C61 -67.5(4) . . . . ?
C74 C64 C66 C67 0.9(5) . . . . ?
C227 C64 C66 C67 177.8(3) . . . . ?
C64 C66 C67 C68 -0.3(4) . . . . ?
C64 C66 C67 B1 172.1(3) . . . . ?
C66 C67 C68 C69 -0.9(4) . . . . ?
B1 C67 C68 C69 -173.1(3) . . . . ?
C67 C68 C69 C74 1.5(5) . . . . ?
C67 C68 C69 C70 -177.0(3) . . . . ?
C74 C69 C70 F240 22.8(9) . . . . ?
C68 C69 C70 F240 -158.7(8) . . . . ?
C74 C69 C70 F230 156.0(16) . . . . ?
C68 C69 C70 F230 -25.5(16) . . . . ?
C74 C69 C70 F23 178.2(5) . . . . ?
C68 C69 C70 F23 -3.3(7) . . . . ?
C74 C69 C70 F25 -50.3(5) . . . . ?
C68 C69 C70 F25 128.1(4) . . . . ?
C74 C69 C70 F24 60.8(4) . . . . ?
C68 C69 C70 F24 -120.7(4) . . . . ?
C74 C69 C70 F250 -103.8(11) . . . . ?
C68 C69 C70 F250 74.6(11) . . . . ?
C66 C64 C74 C69 -0.3(4) . . . . ?
C227 C64 C74 C69 -177.3(3) . . . . ?
C68 C69 C74 C64 -0.8(5) . . . . ?
C70 C69 C74 C64 177.6(3) . . . . ?
C82 C76 C77 C78 0.3(4) . . . . ?
B1 C76 C77 C78 174.6(3) . . . . ?
C76 C77 C78 C79 -0.6(4) . . . . ?
C76 C77 C78 C83 178.3(3) . . . . ?
C77 C78 C79 C80 0.4(4) . . . . ?
C83 C78 C79 C80 -178.6(3) . . . . ?
C78 C79 C80 C82 0.1(4) . . . . ?
C78 C79 C80 C81 176.7(3) . . . . ?
C79 C80 C81 F2 39.3(4) . . . . ?
C82 C80 C81 F2 -144.0(3) . . . . ?
C79 C80 C81 F1 160.2(3) . . . . ?
C82 C80 C81 F1 -23.2(4) . . . . ?
C79 C80 C81 F3 -80.8(3) . . . . ?
C82 C80 C81 F3 95.8(3) . . . . ?
C79 C80 C82 C76 -0.3(4) . . . . ?
C81 C80 C82 C76 -176.9(3) . . . . ?
C77 C76 C82 C80 0.1(4) . . . . ?
B1 C76 C82 C80 -174.2(3) . . . . ?
C79 C78 C83 F5 -173.6(3) . . . . ?
C77 C78 C83 F5 7.4(4) . . . . ?
C79 C78 C83 F4 64.0(4) . . . . ?
C77 C78 C83 F4 -114.9(3) . . . . ?
C79 C78 C83 F6 -53.8(4) . . . . ?
C77 C78 C83 F6 127.3(3) . . . . ?
C90 C84 C85 C86 0.6(4) . . . . ?
B1 C84 C85 C86 175.6(3) . . . . ?
C84 C85 C86 C87 0.0(5) . . . . ?
C84 C85 C86 C91 178.7(3) . . . . ?
C85 C86 C87 C88 -0.6(4) . . . . ?
C91 C86 C87 C88 -179.2(3) . . . . ?
C86 C87 C88 C90 0.5(5) . . . . ?
C86 C87 C88 C89 180.0(3) . . . . ?
C87 C88 C89 F7 -131.5(5) . . . . ?
C90 C88 C89 F7 48.0(6) . . . . ?
C87 C88 C89 F80 47.4(14) . . . . ?
C90 C88 C89 F80 -133.2(14) . . . . ?
C87 C88 C89 F9 -5.8(6) . . . . ?
C90 C88 C89 F9 173.7(4) . . . . ?
C87 C88 C89 F8 109.8(5) . . . . ?
C90 C88 C89 F8 -70.7(5) . . . . ?
C87 C88 C89 F70 176.8(11) . . . . ?
C90 C88 C89 F70 -3.8(12) . . . . ?
C87 C88 C89 F90 -73.0(11) . . . . ?
C90 C88 C89 F90 106.5(10) . . . . ?
C87 C88 C90 C84 0.1(5) . . . . ?
C89 C88 C90 C84 -179.4(3) . . . . ?
C85 C84 C90 C88 -0.6(4) . . . . ?
B1 C84 C90 C88 -175.5(3) . . . . ?
C85 C86 C91 F100 144.6(7) . . . . ?
C87 C86 C91 F100 -36.7(8) . . . . ?
C85 C86 C91 F120 22.1(8) . . . . ?
C87 C86 C91 F120 -159.3(7) . . . . ?
C85 C86 C91 F11 -58.7(5) . . . . ?
C87 C86 C91 F11 120.0(4) . . . . ?
C85 C86 C91 F10 175.3(3) . . . . ?
C87 C86 C91 F10 -6.0(5) . . . . ?
C85 C86 C91 F110 -94.3(6) . . . . ?
C87 C86 C91 F110 84.4(6) . . . . ?
C85 C86 C91 F12 58.4(4) . . . . ?
C87 C86 C91 F12 -122.9(4) . . . . ?
C102 C92 C93 C94 -1.6(4) . . . . ?
B1 C92 C93 C94 -175.7(3) . . . . ?
C92 C93 C94 C95 1.0(4) . . . . ?
C92 C93 C94 C103 178.8(3) . . . . ?
C93 C94 C95 C96 -0.1(4) . . . . ?
C103 C94 C95 C96 -177.9(3) . . . . ?
C94 C95 C96 C102 -0.1(4) . . . . ?
C94 C95 C96 C97 179.2(3) . . . . ?
C102 C96 C97 F260 153.8(10) . . . . ?
C95 C96 C97 F260 -25.4(11) . . . . ?
C102 C96 C97 F27 -25.6(7) . . . . ?
C95 C96 C97 F27 155.2(5) . . . . ?
C102 C96 C97 F270 8.8(12) . . . . ?
C95 C96 C97 F270 -170.5(11) . . . . ?
C102 C96 C97 F26 -159.1(5) . . . . ?
C95 C96 C97 F26 21.6(6) . . . . ?
C102 C96 C97 F28 92.1(5) . . . . ?
C95 C96 C97 F28 -87.1(5) . . . . ?
C102 C96 C97 F280 -97.7(5) . . . . ?
C95 C96 C97 F280 83.0(6) . . . . ?
C95 C96 C102 C92 -0.6(4) . . . . ?
C97 C96 C102 C92 -179.8(3) . . . . ?
C93 C92 C102 C96 1.3(4) . . . . ?
B1 C92 C102 C96 175.6(3) . . . . ?
C95 C94 C103 F15 -21.6(4) . . . . ?
C93 C94 C103 F15 160.6(3) . . . . ?
C95 C94 C103 F14 100.4(4) . . . . ?
C93 C94 C103 F14 -77.5(4) . . . . ?
C95 C94 C103 F13 -142.4(3) . . . . ?
C93 C94 C103 F13 39.8(4) . . . . ?
C2 C3 C200 C4 -57.2(4) . . . . ?
C5 C4 C200 C3 56.6(4) . . . . ?
C74 C64 C227 F20 -140.5(3) . . . . ?
C66 C64 C227 F20 42.6(4) . . . . ?
C74 C64 C227 F21 -18.0(4) . . . . ?
C66 C64 C227 F21 165.0(3) . . . . ?
C74 C64 C227 F44 100.5(3) . . . . ?
C66 C64 C227 F44 -76.4(4) . . . . ?
C5 C1 P1 C6 57.4(3) . . . . ?
C2 C1 P1 C6 -176.7(2) . . . . ?
C5 C1 P1 C12 175.2(2) . . . . ?
C2 C1 P1 C12 -58.9(3) . . . . ?
C5 C1 P1 Pd1 -65.3(2) . . . . ?
C2 C1 P1 Pd1 60.6(2) . . . . ?
C7 C6 P1 C1 -174.9(2) . . . . ?
C11 C6 P1 C1 56.1(3) . . . . ?
C7 C6 P1 C12 70.0(2) . . . . ?
C11 C6 P1 C12 -59.0(3) . . . . ?
C7 C6 P1 Pd1 -59.5(2) . . . . ?
C11 C6 P1 Pd1 171.4(2) . . . . ?
C13 C12 P1 C1 -175.0(2) . . . . ?
C17 C12 P1 C1 -45.2(3) . . . . ?
C13 C12 P1 C6 -59.9(2) . . . . ?
C17 C12 P1 C6 69.8(3) . . . . ?
C13 C12 P1 Pd1 71.2(2) . . . . ?
C17 C12 P1 Pd1 -159.0(2) . . . . ?
C19 C18 S1 Pd1 -8.8(3) . . . . ?
C29 C18 S1 Pd1 166.38(18) . . . . ?
C45 C46 S2 Pd1 4.9(3) . . . . ?
C47 C46 S2 Pd1 -170.64(18) . . . . ?
C93 C92 B1 C76 -145.1(3) . . . . ?
C102 C92 B1 C76 41.1(3) . . . . ?
C93 C92 B1 C67 -27.6(4) . . . . ?
C102 C92 B1 C67 158.5(3) . . . . ?
C93 C92 B1 C84 92.8(3) . . . . ?
C102 C92 B1 C84 -81.0(3) . . . . ?
C82 C76 B1 C92 -158.6(3) . . . . ?
C77 C76 B1 C92 27.4(4) . . . . ?
C82 C76 B1 C67 78.2(3) . . . . ?
C77 C76 B1 C67 -95.8(3) . . . . ?
C82 C76 B1 C84 -41.6(4) . . . . ?
C77 C76 B1 C84 144.4(3) . . . . ?
C66 C67 B1 C92 151.4(3) . . . . ?
C68 C67 B1 C92 -36.8(4) . . . . ?
C66 C67 B1 C76 -86.4(3) . . . . ?
C68 C67 B1 C76 85.5(3) . . . . ?
C66 C67 B1 C84 34.8(4) . . . . ?
C68 C67 B1 C84 -153.4(3) . . . . ?
C85 C84 B1 C92 -81.2(3) . . . . ?
C90 C84 B1 C92 93.4(3) . . . . ?
C85 C84 B1 C76 157.0(3) . . . . ?
C90 C84 B1 C76 -28.4(4) . . . . ?
C85 C84 B1 C67 41.3(4) . . . . ?
C90 C84 B1 C67 -144.1(3) . . . . ?
