#------------------------------------------------------------------------------
#$Date: 2020-10-23 00:31:34 +0300 (Fri, 23 Oct 2020) $
#$Revision: 258552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518165.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_4518165
loop_
_publ_author_name
'Sugawara, Masumi'
'Ohnishi, Rikako'
'Ezawa, Tetsuya'
'Akakabe, Mai'
'Sawamura, Miki'
'Hojo, Daiki'
'Hashizume, Daisuke'
'Sohtome, Yoshihiro'
'Sodeoka, Mikiko'
_publ_section_title
;
 Regiodivergent Oxidative Cross-Coupling of Catechols with Persistent
 tert-Carbon Radicals
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              12770
_journal_page_last               12782
_journal_paper_doi               10.1021/acscatal.0c03986
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C88 H66 O2 P4 Pd2, 2(B F4), 2(C4 H8 O2)'
_chemical_formula_sum            'C96 H82 B2 F8 O6 P4 Pd2'
_chemical_formula_weight         1841.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7004(2)
_cell_length_b                   20.3764(3)
_cell_length_c                   29.3278(5)
_cell_measurement_reflns_used    56811
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.5930
_cell_measurement_theta_min      1.7440
_cell_volume                     8187.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            188450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.659
_diffrn_reflns_theta_min         1.641
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 8124 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.049(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         28200
_refine_ls_number_restraints     679
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+2.6071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                21952
_reflns_number_total             28200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03986_si_003.cif
_cod_data_source_block           MSU660-revised
_cod_database_code               4518165
_shelx_shelxl_version_number     2018/3
_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   0.959
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.80981(2) 0.38000(2) 0.78750(2) 0.01714(6) Uani 1 1 d . . . . .
Pd2 Pd 0.69754(2) 0.39077(2) 0.69489(2) 0.01990(7) Uani 1 1 d . . . . .
P1 P 0.85421(8) 0.29391(5) 0.83034(4) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.82987(7) 0.44953(5) 0.84582(4) 0.0172(2) Uani 1 1 d . . . . .
P3 P 0.63905(9) 0.30755(5) 0.65428(4) 0.0246(2) Uani 1 1 d . . . . .
P4 P 0.61898(8) 0.46553(5) 0.65206(4) 0.0210(2) Uani 1 1 d . . . . .
O1 O 0.7886(2) 0.32720(14) 0.72868(10) 0.0265(7) Uani 1 1 d D . . . .
H1H H 0.772(4) 0.2896(8) 0.7287(19) 0.040 Uiso 1 1 d D U . . .
O2 O 0.7747(3) 0.45300(17) 0.73915(10) 0.0286(7) Uani 1 1 d D . . . .
H2HA H 0.803(6) 0.487(2) 0.738(4) 0.043 Uiso 0.5 1 d D U P . .
H2HB H 0.741(6) 0.482(3) 0.749(3) 0.043 Uiso 0.5 1 d D U P . .
C1 C 0.9486(3) 0.35184(19) 0.90489(14) 0.0204(8) Uani 1 1 d . . . . .
C2 C 0.9592(3) 0.31426(19) 0.86555(14) 0.0199(8) Uani 1 1 d . . . . .
C3 C 1.0530(3) 0.2991(2) 0.84867(14) 0.0227(9) Uani 1 1 d . . . . .
H3 H 1.059355 0.273101 0.821960 0.027 Uiso 1 1 calc R U . . .
C4 C 1.1346(3) 0.3215(2) 0.87038(15) 0.0248(9) Uani 1 1 d . . . . .
H4 H 1.197050 0.312173 0.857883 0.030 Uiso 1 1 calc R U . . .
C5 C 1.1279(3) 0.3581(2) 0.91082(15) 0.0244(9) Uani 1 1 d . . . . .
C6 C 1.2127(3) 0.3794(2) 0.93407(15) 0.0283(9) Uani 1 1 d . . . . .
H6 H 1.275157 0.369974 0.921587 0.034 Uiso 1 1 calc R U . . .
C7 C 1.2062(4) 0.4133(2) 0.97414(15) 0.0283(10) Uani 1 1 d . . . . .
H7 H 1.263663 0.426883 0.989643 0.034 Uiso 1 1 calc R U . . .
C8 C 1.1129(4) 0.4279(2) 0.99232(15) 0.0277(10) Uani 1 1 d . . . . .
H8 H 1.108015 0.451139 1.020292 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0295(3) 0.4088(2) 0.97005(14) 0.0248(9) Uani 1 1 d . . . . .
H9 H 0.967556 0.419799 0.982478 0.030 Uiso 1 1 calc R U . . .
C10 C 1.0345(3) 0.37290(18) 0.92877(14) 0.0208(8) Uani 1 1 d . . . . .
C11 C 0.8515(3) 0.37116(19) 0.92309(14) 0.0219(8) Uani 1 1 d . . . . .
C12 C 0.7938(3) 0.41748(18) 0.90137(13) 0.0206(8) Uani 1 1 d . . . . .
C13 C 0.7017(3) 0.4356(2) 0.91984(15) 0.0264(9) Uani 1 1 d . . . . .
H13 H 0.662468 0.467104 0.904531 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6696(3) 0.4081(2) 0.95938(16) 0.0312(11) Uani 1 1 d . . . . .
H14 H 0.607849 0.420583 0.971250 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7260(4) 0.3614(2) 0.98303(16) 0.0301(10) Uani 1 1 d . . . . .
C16 C 0.6941(5) 0.3344(2) 1.02518(16) 0.0397(12) Uani 1 1 d . . . . .
H16 H 0.633374 0.347459 1.037913 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7508(4) 0.2900(3) 1.04711(18) 0.0430(14) Uani 1 1 d . . . . .
H17 H 0.730044 0.273135 1.075721 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8391(4) 0.2683(2) 1.02865(17) 0.0381(12) Uani 1 1 d . . . . .
H18 H 0.876094 0.235869 1.044201 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8727(4) 0.2935(2) 0.98829(15) 0.0302(10) Uani 1 1 d . . . . .
H19 H 0.932939 0.278709 0.976030 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8174(4) 0.3417(2) 0.96481(14) 0.0257(9) Uani 1 1 d . . . . .
C21 C 0.7604(3) 0.2608(2) 0.86716(14) 0.0217(8) Uani 1 1 d . . . . .
C22 C 0.6652(3) 0.2823(2) 0.86343(15) 0.0268(10) Uani 1 1 d . . . . .
H22 H 0.648175 0.314368 0.841288 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5942(4) 0.2566(2) 0.89237(17) 0.0346(11) Uani 1 1 d . . . . .
H23 H 0.528699 0.271696 0.890308 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6188(4) 0.2094(2) 0.92398(17) 0.0368(12) Uani 1 1 d . . . . .
H24 H 0.570080 0.191945 0.943586 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7140(4) 0.1873(2) 0.92735(17) 0.0384(12) Uani 1 1 d . . . . .
H25 H 0.730153 0.154268 0.948965 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7860(4) 0.2130(2) 0.89934(15) 0.0288(10) Uani 1 1 d . . . . .
H26 H 0.851616 0.198363 0.901903 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8934(3) 0.22745(19) 0.79275(15) 0.0219(8) Uani 1 1 d . . . . .
C28 C 0.9495(3) 0.2427(2) 0.75479(15) 0.0262(9) Uani 1 1 d . . . . .
H28 H 0.965706 0.287162 0.748677 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9822(3) 0.1938(2) 0.72568(18) 0.0330(11) Uani 1 1 d . . . . .
H29 H 1.022002 0.204380 0.700213 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9559(4) 0.1289(3) 0.7342(2) 0.0411(13) Uani 1 1 d . . . . .
H30 H 0.976974 0.095082 0.714211 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9001(4) 0.1140(3) 0.7711(2) 0.0455(14) Uani 1 1 d . . . . .
H31 H 0.883105 0.069522 0.776678 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8672(3) 0.1623(2) 0.80090(18) 0.0325(10) Uani 1 1 d . . . . .
H32 H 0.827603 0.151206 0.826344 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7514(3) 0.5184(2) 0.83184(15) 0.0220(9) Uani 1 1 d . . . . .
C34 C 0.7883(3) 0.58157(19) 0.82485(14) 0.0242(9) Uani 1 1 d . . . . .
H34 H 0.854312 0.590971 0.832293 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7293(4) 0.6306(2) 0.80717(17) 0.0339(11) Uani 1 1 d . . . . .
H35 H 0.755032 0.673291 0.802364 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6330(4) 0.6173(3) 0.79651(17) 0.0421(13) Uani 1 1 d . . . . .
H36 H 0.592800 0.650875 0.784197 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5953(3) 0.5557(2) 0.80366(18) 0.0359(11) Uani 1 1 d . . . . .
H37 H 0.528729 0.547116 0.796742 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6535(3) 0.5059(2) 0.82090(17) 0.0294(10) Uani 1 1 d . . . . .
H38 H 0.627124 0.463298 0.825303 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9526(3) 0.48104(19) 0.85209(14) 0.0187(8) Uani 1 1 d . . . . .
C40 C 0.9748(3) 0.5221(2) 0.88861(14) 0.0223(9) Uani 1 1 d . . . . .
H40 H 0.925399 0.534775 0.909546 0.027 Uiso 1 1 calc R U . . .
C41 C 1.0705(3) 0.5444(2) 0.89415(17) 0.0301(10) Uani 1 1 d . . . . .
H41 H 1.085825 0.573011 0.918693 0.036 Uiso 1 1 calc R U . . .
C42 C 1.1424(3) 0.5254(2) 0.86454(17) 0.0309(10) Uani 1 1 d . . . . .
H42 H 1.207601 0.539931 0.869048 0.037 Uiso 1 1 calc R U . . .
C43 C 1.1202(3) 0.4849(2) 0.82800(17) 0.0295(10) Uani 1 1 d . . . . .
H43 H 1.170212 0.472044 0.807453 0.035 Uiso 1 1 calc R U . . .
C44 C 1.0257(3) 0.4632(2) 0.82123(15) 0.0227(9) Uani 1 1 d . . . . .
H44 H 1.010535 0.436370 0.795733 0.027 Uiso 1 1 calc R U . . .
C45 C 0.5051(3) 0.3597(2) 0.59196(15) 0.0258(9) Uani 1 1 d . . . . .
C46 C 0.5183(3) 0.3176(2) 0.62839(16) 0.0257(9) Uani 1 1 d . . . . .
C47 C 0.4385(4) 0.2864(2) 0.64915(17) 0.0324(11) Uani 1 1 d . . . . .
H47 H 0.448834 0.257866 0.674320 0.039 Uiso 1 1 calc R U . . .
C48 C 0.3467(4) 0.2967(2) 0.63346(17) 0.0341(11) Uani 1 1 d . . . . .
H48 H 0.293543 0.275066 0.647792 0.041 Uiso 1 1 calc R U . . .
C49 C 0.3286(3) 0.3387(2) 0.59650(17) 0.0295(10) Uani 1 1 d . . . . .
C50 C 0.2323(4) 0.3526(2) 0.58136(18) 0.0329(11) Uani 1 1 d . . . . .
H50 H 0.178492 0.332427 0.596211 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2157(3) 0.3942(2) 0.54619(18) 0.0345(11) Uani 1 1 d . . . . .
H51 H 0.150714 0.403456 0.536978 0.041 Uiso 1 1 calc R U . . .
C52 C 0.2943(4) 0.4236(2) 0.52330(16) 0.0304(10) Uani 1 1 d . . . . .
H52 H 0.282232 0.451712 0.498097 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3888(4) 0.4120(2) 0.53706(16) 0.0273(10) Uani 1 1 d . . . . .
H53 H 0.441362 0.432111 0.521226 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4085(3) 0.3702(2) 0.57464(16) 0.0261(9) Uani 1 1 d . . . . .
C55 C 0.5888(3) 0.3957(2) 0.56991(15) 0.0253(9) Uani 1 1 d . . . . .
C56 C 0.6384(3) 0.4465(2) 0.59165(15) 0.0240(9) Uani 1 1 d . . . . .
C57 C 0.7141(3) 0.4802(2) 0.56879(17) 0.0332(11) Uani 1 1 d . . . . .
H57 H 0.746217 0.515620 0.583608 0.040 Uiso 1 1 calc R U . . .
C58 C 0.7418(4) 0.4628(3) 0.52600(18) 0.0377(12) Uani 1 1 d . . . . .
H58 H 0.793677 0.485637 0.511531 0.045 Uiso 1 1 calc R U . . .
C59 C 0.6939(4) 0.4108(2) 0.50258(16) 0.0349(11) Uani 1 1 d . . . . .
C60 C 0.7220(4) 0.3920(3) 0.45793(17) 0.0430(13) Uani 1 1 d . . . . .
H60 H 0.771964 0.415834 0.442743 0.052 Uiso 1 1 calc R U . . .
C61 C 0.6782(5) 0.3398(3) 0.43615(18) 0.0478(15) Uani 1 1 d . . . . .
H61 H 0.698644 0.326857 0.406525 0.057 Uiso 1 1 calc R U . . .
C62 C 0.6030(5) 0.3061(3) 0.45859(18) 0.0444(14) Uani 1 1 d . . . . .
H62 H 0.572583 0.270027 0.443828 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5722(4) 0.3241(3) 0.50149(17) 0.0377(12) Uani 1 1 d . . . . .
H63 H 0.520389 0.300645 0.515618 0.045 Uiso 1 1 calc R U . . .
C64 C 0.6165(3) 0.3768(2) 0.52466(15) 0.0284(9) Uani 1 1 d . . . . .
C65 C 0.6292(4) 0.2381(2) 0.69310(17) 0.0300(10) Uani 1 1 d . . . . .
C66 C 0.6658(4) 0.1759(2) 0.68173(19) 0.0381(12) Uani 1 1 d . . . . .
H66 H 0.694835 0.168299 0.652777 0.046 Uiso 1 1 calc R U . . .
C67 C 0.6590(4) 0.1255(2) 0.7135(2) 0.0457(13) Uani 1 1 d . . . . .
H67 H 0.683227 0.083134 0.706064 0.055 Uiso 1 1 calc R U . . .
C68 C 0.6178(4) 0.1359(2) 0.7555(2) 0.0440(14) Uani 1 1 d . . . . .
H68 H 0.613901 0.100919 0.776852 0.053 Uiso 1 1 calc R U . . .
C69 C 0.5816(4) 0.1975(3) 0.76678(19) 0.0384(12) Uani 1 1 d . . . . .
H69 H 0.552569 0.204497 0.795785 0.046 Uiso 1 1 calc R U . . .
C70 C 0.5878(4) 0.2485(2) 0.73600(17) 0.0328(11) Uani 1 1 d . . . . .
H70 H 0.563934 0.290739 0.743987 0.039 Uiso 1 1 calc R U . . .
C71 C 0.7280(18) 0.2868(17) 0.6103(11) 0.037(3) Uani 0.669(9) 1 d . U P A 1
C72 C 0.7085(9) 0.2412(10) 0.5765(8) 0.043(3) Uani 0.669(9) 1 d . U P A 1
H72 H 0.649139 0.217118 0.576911 0.052 Uiso 0.669(9) 1 calc R U P A 1
C73 C 0.7772(9) 0.2306(6) 0.5413(4) 0.054(3) Uani 0.669(9) 1 d . U P A 1
H73 H 0.768332 0.195635 0.520262 0.065 Uiso 0.669(9) 1 calc R U P A 1
C74 C 0.8557(9) 0.2708(8) 0.5376(4) 0.077(3) Uani 0.669(9) 1 d . U P A 1
H74 H 0.897888 0.265960 0.512133 0.092 Uiso 0.669(9) 1 calc R U P A 1
C75 C 0.8758(7) 0.3165(7) 0.5684(3) 0.066(3) Uani 0.669(9) 1 d . U P A 1
H75 H 0.933177 0.342400 0.565921 0.079 Uiso 0.669(9) 1 calc R U P A 1
C76 C 0.8114(7) 0.3259(5) 0.6044(3) 0.045(2) Uani 0.669(9) 1 d . U P A 1
H76 H 0.824172 0.359914 0.625705 0.055 Uiso 0.669(9) 1 calc R U P A 1
C71B C 0.715(4) 0.283(4) 0.609(2) 0.041(4) Uani 0.331(9) 1 d . U P A 2
C72B C 0.682(2) 0.238(2) 0.5768(15) 0.042(4) Uani 0.331(9) 1 d . U P A 2
H72B H 0.615107 0.227013 0.575071 0.051 Uiso 0.331(9) 1 calc R U P A 2
C73B C 0.7480(18) 0.2089(12) 0.5476(9) 0.048(4) Uani 0.331(9) 1 d . U P A 2
H73B H 0.727004 0.178535 0.525096 0.057 Uiso 0.331(9) 1 calc R U P A 2
C74B C 0.8517(17) 0.2263(12) 0.5523(8) 0.060(4) Uani 0.331(9) 1 d . U P A 2
H74B H 0.897107 0.209891 0.530690 0.072 Uiso 0.331(9) 1 calc R U P A 2
C75B C 0.8857(17) 0.2668(14) 0.5881(8) 0.070(3) Uani 0.331(9) 1 d . U P A 2
H75B H 0.953039 0.276913 0.591215 0.084 Uiso 0.331(9) 1 calc R U P A 2
C76B C 0.8166(16) 0.2913(12) 0.6188(7) 0.057(3) Uani 0.331(9) 1 d . U P A 2
H76B H 0.836815 0.313267 0.645784 0.068 Uiso 0.331(9) 1 calc R U P A 2
C77 C 0.6732(3) 0.5459(2) 0.66174(15) 0.0279(10) Uani 1 1 d . . . . .
C78 C 0.6167(4) 0.6021(2) 0.66646(18) 0.0362(11) Uani 1 1 d . . . . .
H78 H 0.547545 0.599184 0.664911 0.043 Uiso 1 1 calc R U . . .
C79 C 0.6609(5) 0.6626(3) 0.6734(2) 0.0477(14) Uani 1 1 d . . . . .
H79 H 0.622031 0.701047 0.676146 0.057 Uiso 1 1 calc R U . . .
C80 C 0.7606(5) 0.6669(3) 0.6764(2) 0.0522(16) Uani 1 1 d . . . . .
H80 H 0.790289 0.708414 0.681565 0.063 Uiso 1 1 calc R U . . .
C81 C 0.8184(4) 0.6118(3) 0.6720(2) 0.0542(16) Uani 1 1 d . . . . .
H81 H 0.887484 0.615285 0.673697 0.065 Uiso 1 1 calc R U . . .
C82 C 0.7745(4) 0.5510(3) 0.66502(19) 0.0402(13) Uani 1 1 d . . . . .
H82 H 0.813693 0.512748 0.662473 0.048 Uiso 1 1 calc R U . . .
C83 C 0.4886(3) 0.4761(2) 0.66009(16) 0.0233(9) Uani 1 1 d . . . . .
C84 C 0.4343(4) 0.5091(2) 0.62700(17) 0.0311(10) Uani 1 1 d . . . . .
H84 H 0.465676 0.525651 0.600500 0.037 Uiso 1 1 calc R U . . .
C85 C 0.3354(4) 0.5176(2) 0.6327(2) 0.0411(13) Uani 1 1 d . . . . .
H85 H 0.298395 0.539849 0.610121 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2906(4) 0.4938(2) 0.6711(2) 0.0444(14) Uani 1 1 d . . . . .
H86 H 0.222059 0.498883 0.674664 0.053 Uiso 1 1 calc R U . . .
C87 C 0.3443(4) 0.4626(3) 0.7045(2) 0.0443(14) Uani 1 1 d . . . . .
H87 H 0.312578 0.447413 0.731298 0.053 Uiso 1 1 calc R U . . .
C88 C 0.4439(3) 0.4532(2) 0.69948(18) 0.0316(10) Uani 1 1 d . . . . .
H88 H 0.480804 0.431643 0.722450 0.038 Uiso 1 1 calc R U . . .
F1 F 0.3886(3) 0.3264(2) 0.85431(13) 0.0538(12) Uani 0.837(5) 1 d D U P B 3
F2 F 0.5033(3) 0.3802(4) 0.8130(3) 0.068(3) Uani 0.837(5) 1 d D U P B 3
F3 F 0.3449(4) 0.4114(2) 0.8094(2) 0.0595(15) Uani 0.837(5) 1 d D U P B 3
F4 F 0.3957(3) 0.3159(2) 0.77760(13) 0.0700(15) Uani 0.837(5) 1 d D U P B 3
B1 B 0.4076(3) 0.35862(16) 0.81380(12) 0.043(2) Uani 0.837(5) 1 d D . P B 3
F1B F 0.3767(17) 0.3231(12) 0.8287(9) 0.063(4) Uani 0.163(5) 1 d D U P B 4
F2B F 0.4997(18) 0.3824(16) 0.7976(16) 0.055(6) Uani 0.163(5) 1 d D U P B 4
F3B F 0.3611(18) 0.4377(12) 0.8147(9) 0.055(6) Uani 0.163(5) 1 d D U P B 4
F4B F 0.4658(15) 0.3980(10) 0.8677(8) 0.071(5) Uani 0.163(5) 1 d D U P B 4
B1B B 0.421(3) 0.384(2) 0.8232(19) 0.043(2) Uani 0.163(5) 1 d . . P B 4
F5 F 0.0134(5) 0.6023(4) 0.5916(2) 0.110(2) Uani 0.709(5) 1 d D U P C 5
F6 F 0.0595(4) 0.6158(3) 0.52046(19) 0.090(2) Uani 0.709(5) 1 d D U P C 5
F7 F -0.0088(5) 0.5233(3) 0.5424(3) 0.114(3) Uani 0.709(5) 1 d D U P C 5
F8 F 0.1397(3) 0.5472(3) 0.5657(2) 0.0782(19) Uani 0.709(5) 1 d D U P C 5
B2 B 0.0518(4) 0.5722(2) 0.55484(16) 0.048(2) Uani 0.709(5) 1 d D . P C 5
F5B F -0.0432(8) 0.5569(10) 0.5736(5) 0.097(4) Uani 0.291(5) 1 d D U P C 6
F6B F 0.0675(11) 0.5510(9) 0.5194(4) 0.114(4) Uani 0.291(5) 1 d D U P C 6
F7B F 0.0113(12) 0.4729(8) 0.5640(6) 0.117(5) Uani 0.291(5) 1 d D U P C 6
F8B F 0.1075(10) 0.5444(8) 0.5979(5) 0.101(4) Uani 0.291(5) 1 d D U P C 6
B2B B 0.0462(9) 0.5347(6) 0.5627(3) 0.048(2) Uani 0.291(5) 1 d D . P C 6
O1S O 0.0983(17) 0.3072(10) 0.6706(7) 0.064(5) Uani 0.499(12) 1 d D U P D 7
O2S O 0.0702(11) 0.3947(11) 0.7152(5) 0.061(3) Uani 0.499(12) 1 d D U P D 7
C1S C 0.120(3) 0.3396(13) 0.7049(10) 0.063(4) Uani 0.499(12) 1 d D U P D 7
C2S C 0.1897(16) 0.3087(11) 0.7391(9) 0.056(5) Uani 0.499(12) 1 d D U P D 7
H2S1 H 0.174107 0.262018 0.742563 0.083 Uiso 0.499(12) 1 calc R U P D 7
H2S2 H 0.182743 0.330759 0.768645 0.083 Uiso 0.499(12) 1 calc R U P D 7
H2S3 H 0.256998 0.313398 0.728287 0.083 Uiso 0.499(12) 1 calc R U P D 7
C3S C -0.0135(12) 0.4080(8) 0.6837(5) 0.068(3) Uani 0.499(12) 1 d D U P D 7
H3S1 H -0.003582 0.386347 0.653829 0.082 Uiso 0.499(12) 1 calc R U P D 7
H3S2 H -0.075890 0.392582 0.697006 0.082 Uiso 0.499(12) 1 calc R U P D 7
C4S C -0.0127(16) 0.4613(10) 0.6803(9) 0.118(6) Uani 0.499(12) 1 d D U P D 7
H4S1 H 0.012163 0.480984 0.708482 0.177 Uiso 0.499(12) 1 calc R U P D 7
H4S2 H -0.079137 0.477136 0.674550 0.177 Uiso 0.499(12) 1 calc R U P D 7
H4S3 H 0.029603 0.473741 0.654762 0.177 Uiso 0.499(12) 1 calc R U P D 7
O1SB O 0.126(2) 0.2896(12) 0.6720(9) 0.082(6) Uani 0.501(12) 1 d D U P D 8
O2SB O 0.0897(12) 0.3915(12) 0.7057(5) 0.070(3) Uani 0.501(12) 1 d D U P D 8
C1SB C 0.131(3) 0.3315(13) 0.7025(10) 0.064(4) Uani 0.501(12) 1 d D U P D 8
C2SB C 0.2068(17) 0.3257(8) 0.7403(8) 0.046(4) Uani 0.501(12) 1 d D U P D 8
H2S4 H 0.210790 0.279937 0.750400 0.069 Uiso 0.501(12) 1 calc R U P D 8
H2S5 H 0.187591 0.353570 0.765985 0.069 Uiso 0.501(12) 1 calc R U P D 8
H2S6 H 0.270624 0.339809 0.728815 0.069 Uiso 0.501(12) 1 calc R U P D 8
C3SB C 0.0347(15) 0.4063(8) 0.6628(7) 0.089(4) Uani 0.501(12) 1 d D U P D 8
H3S3 H 0.061610 0.374570 0.640545 0.107 Uiso 0.501(12) 1 calc R U P D 8
H3S4 H -0.032184 0.390706 0.669439 0.107 Uiso 0.501(12) 1 calc R U P D 8
C4SB C 0.0229(9) 0.4506(6) 0.6425(4) 0.047(3) Uani 0.501(12) 1 d D U P D 8
H4S4 H 0.057180 0.487592 0.656532 0.071 Uiso 0.501(12) 1 calc R U P D 8
H4S5 H -0.047159 0.460192 0.641058 0.071 Uiso 0.501(12) 1 calc R U P D 8
H4S6 H 0.047925 0.443610 0.611531 0.071 Uiso 0.501(12) 1 calc R U P D 8
O3S O 0.6379(8) 0.0819(6) 0.5815(4) 0.057(2) Uani 0.682(7) 1 d D U P E 9
O4S O 0.4757(5) 0.0657(4) 0.5845(3) 0.0650(18) Uani 0.682(7) 1 d D U P E 9
C5S C 0.5672(6) 0.0434(5) 0.5838(5) 0.047(2) Uani 0.682(7) 1 d D U P E 9
C6S C 0.574(2) -0.0270(8) 0.5821(7) 0.076(5) Uani 0.682(7) 1 d D U P E 9
H6S1 H 0.566132 -0.041842 0.550533 0.113 Uiso 0.682(7) 1 calc R U P E 9
H6S2 H 0.522639 -0.046288 0.601082 0.113 Uiso 0.682(7) 1 calc R U P E 9
H6S3 H 0.638040 -0.040839 0.593529 0.113 Uiso 0.682(7) 1 calc R U P E 9
C7S C 0.4553(6) 0.1416(4) 0.5871(3) 0.052(2) Uani 0.682(7) 1 d D U P E 9
H7S1 H 0.389749 0.149438 0.600248 0.063 Uiso 0.682(7) 1 calc R U P E 9
H7S2 H 0.504222 0.162872 0.607104 0.063 Uiso 0.682(7) 1 calc R U P E 9
C8S C 0.4600(9) 0.1663(7) 0.5465(5) 0.100(4) Uani 0.682(7) 1 d D U P E 9
H8S1 H 0.458197 0.214263 0.548477 0.150 Uiso 0.682(7) 1 calc R U P E 9
H8S2 H 0.404483 0.150747 0.528464 0.150 Uiso 0.682(7) 1 calc R U P E 9
H8S3 H 0.521027 0.152481 0.531938 0.150 Uiso 0.682(7) 1 calc R U P E 9
O3SB O 0.632(3) 0.0698(17) 0.5939(12) 0.099(8) Uani 0.318(7) 1 d D U P E 10
O4SB O 0.4889(10) 0.0456(6) 0.5576(5) 0.046(3) Uani 0.318(7) 1 d D U P E 10
C5SB C 0.5760(14) 0.0303(14) 0.5749(12) 0.063(4) Uani 0.318(7) 1 d D U P E 10
C6SB C 0.573(4) -0.0328(15) 0.5969(13) 0.052(6) Uani 0.318(7) 1 d D U P E 10
H6S4 H 0.639207 -0.045708 0.605732 0.078 Uiso 0.318(7) 1 calc R U P E 10
H6S5 H 0.546100 -0.065352 0.575740 0.078 Uiso 0.318(7) 1 calc R U P E 10
H6S6 H 0.531635 -0.030194 0.624065 0.078 Uiso 0.318(7) 1 calc R U P E 10
C7SB C 0.4745(14) 0.1184(7) 0.5412(6) 0.049(3) Uani 0.318(7) 1 d D U P E 10
H7S3 H 0.407918 0.134154 0.534038 0.059 Uiso 0.318(7) 1 calc R U P E 10
H7S4 H 0.522857 0.152028 0.550288 0.059 Uiso 0.318(7) 1 calc R U P E 10
C8SB C 0.5049(18) 0.0642(10) 0.5230(9) 0.079(4) Uani 0.318(7) 1 d D U P E 10
H8S4 H 0.456106 0.047351 0.501581 0.119 Uiso 0.318(7) 1 calc R U P E 10
H8S5 H 0.569987 0.049443 0.513635 0.119 Uiso 0.318(7) 1 calc R U P E 10
H8S6 H 0.502918 0.112274 0.523139 0.119 Uiso 0.318(7) 1 calc R U P E 10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
O1 Pd1 O2 76.86(12) . . ?
O1 Pd1 P2 172.31(9) . . ?
O2 Pd1 P2 95.47(9) . . ?
O1 Pd1 P1 95.69(8) . . ?
O2 Pd1 P1 171.83(9) . . ?
P2 Pd1 P1 91.93(4) . . ?
O1 Pd1 Pd2 40.36(8) . . ?
O2 Pd1 Pd2 41.87(9) . . ?
P2 Pd1 Pd2 132.80(3) . . ?
P1 Pd1 Pd2 132.43(3) . . ?
O1 Pd2 O2 77.12(12) . . ?
O1 Pd2 P3 89.79(9) . . ?
O2 Pd2 P3 166.86(9) . . ?
O1 Pd2 P4 171.02(10) . . ?
O2 Pd2 P4 100.19(9) . . ?
P3 Pd2 P4 92.58(4) . . ?
O1 Pd2 Pd1 40.38(8) . . ?
O2 Pd2 Pd1 42.14(9) . . ?
P3 Pd2 Pd1 126.09(3) . . ?
P4 Pd2 Pd1 140.14(3) . . ?
C21 P1 C2 107.92(19) . . ?
C21 P1 C27 107.0(2) . . ?
C2 P1 C27 106.21(19) . . ?
C21 P1 Pd1 115.69(15) . . ?
C2 P1 Pd1 110.76(13) . . ?
C27 P1 Pd1 108.77(14) . . ?
C39 P2 C33 107.42(19) . . ?
C39 P2 C12 106.73(19) . . ?
C33 P2 C12 108.56(19) . . ?
C39 P2 Pd1 114.61(14) . . ?
C33 P2 Pd1 104.12(14) . . ?
C12 P2 Pd1 115.02(13) . . ?
C71B P3 C65 107(3) . . ?
C65 P3 C71 108.1(12) . . ?
C71B P3 C46 104.5(19) . . ?
C65 P3 C46 106.2(2) . . ?
C71 P3 C46 109.7(8) . . ?
C71B P3 Pd2 114.2(19) . . ?
C65 P3 Pd2 106.55(16) . . ?
C71 P3 Pd2 108.4(8) . . ?
C46 P3 Pd2 117.56(14) . . ?
C83 P4 C77 105.9(2) . . ?
C83 P4 C56 107.1(2) . . ?
C77 P4 C56 106.4(2) . . ?
C83 P4 Pd2 118.64(15) . . ?
C77 P4 Pd2 109.09(15) . . ?
C56 P4 Pd2 109.08(14) . . ?
Pd2 O1 Pd1 99.26(12) . . ?
Pd2 O1 H1H 116(4) . . ?
Pd1 O1 H1H 123(4) . . ?
Pd2 O2 Pd1 96.00(14) . . ?
Pd2 O2 H2HA 138(8) . . ?
Pd1 O2 H2HA 122(8) . . ?
Pd2 O2 H2HB 112(7) . . ?
Pd1 O2 H2HB 114(8) . . ?
H2HA O2 H2HB 70(9) . . ?
C2 C1 C10 118.9(4) . . ?
C2 C1 C11 122.5(4) . . ?
C10 C1 C11 118.7(4) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 P1 120.9(3) . . ?
C3 C2 P1 118.1(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C10 119.1(4) . . ?
C4 C5 C6 121.0(4) . . ?
C10 C5 C6 119.8(4) . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 118.2(4) . . ?
C5 C10 C1 119.7(4) . . ?
C9 C10 C1 122.1(4) . . ?
C12 C11 C20 119.3(4) . . ?
C12 C11 C1 121.7(4) . . ?
C20 C11 C1 119.0(4) . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 P2 120.0(3) . . ?
C13 C12 P2 119.2(3) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C20 119.3(4) . . ?
C14 C15 C16 121.4(5) . . ?
C20 C15 C16 119.3(5) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.6(5) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 118.9(4) . . ?
C19 C20 C11 121.8(4) . . ?
C15 C20 C11 119.2(4) . . ?
C22 C21 C26 120.7(4) . . ?
C22 C21 P1 120.4(3) . . ?
C26 C21 P1 118.9(3) . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
C28 C27 C32 119.5(4) . . ?
C28 C27 P1 118.7(3) . . ?
C32 C27 P1 121.7(3) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.6(5) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 118.8(5) . . ?
C31 C32 H32 120.6 . . ?
C27 C32 H32 120.6 . . ?
C34 C33 C38 118.6(4) . . ?
C34 C33 P2 122.0(3) . . ?
C38 C33 P2 118.6(3) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.1(5) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C40 C39 C44 119.8(4) . . ?
C40 C39 P2 119.6(3) . . ?
C44 C39 P2 120.5(3) . . ?
C39 C40 C41 119.3(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 119.7(4) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C46 C45 C54 119.2(4) . . ?
C46 C45 C55 122.3(4) . . ?
C54 C45 C55 118.5(4) . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 P3 120.5(4) . . ?
C47 C46 P3 118.2(4) . . ?
C48 C47 C46 120.3(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.5(4) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 121.9(4) . . ?
C48 C49 C54 119.1(4) . . ?
C50 C49 C54 118.9(4) . . ?
C51 C50 C49 121.3(5) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 120.2(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 120.5(4) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 118.3(4) . . ?
C53 C54 C45 122.7(4) . . ?
C49 C54 C45 118.9(4) . . ?
C56 C55 C64 119.6(4) . . ?
C56 C55 C45 122.4(4) . . ?
C64 C55 C45 118.0(4) . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 P4 121.9(3) . . ?
C57 C56 P4 117.5(4) . . ?
C58 C57 C56 121.1(5) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C60 C59 C58 121.5(5) . . ?
C60 C59 C64 119.4(5) . . ?
C58 C59 C64 119.1(4) . . ?
C61 C60 C59 121.2(5) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 118.7(5) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C63 C62 C61 121.7(6) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C64 120.7(5) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C59 118.3(4) . . ?
C63 C64 C55 122.5(4) . . ?
C59 C64 C55 119.2(4) . . ?
C70 C65 C66 119.8(5) . . ?
C70 C65 P3 118.4(3) . . ?
C66 C65 P3 121.8(4) . . ?
C67 C66 C65 118.9(5) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C68 C67 C66 121.1(5) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C68 C69 120.0(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C65 120.0(5) . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C72 C71 C76 117(2) . . ?
C72 C71 P3 122.2(16) . . ?
C76 C71 P3 120.0(18) . . ?
C71 C72 C73 119.8(15) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 119.6(11) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C73 122.3(11) . . ?
C75 C74 H74 118.8 . . ?
C73 C74 H74 118.8 . . ?
C74 C75 C76 118.8(12) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
C75 C76 C71 122.2(15) . . ?
C75 C76 H76 118.9 . . ?
C71 C76 H76 118.9 . . ?
C72B C71B C76B 122(5) . . ?
C72B C71B P3 121(4) . . ?
C76B C71B P3 113(4) . . ?
C73B C72B C71B 120(3) . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C72B C73B C74B 118(2) . . ?
C72B C73B H73B 121.0 . . ?
C74B C73B H73B 121.0 . . ?
C75B C74B C73B 121.9(18) . . ?
C75B C74B H74B 119.0 . . ?
C73B C74B H74B 119.0 . . ?
C76B C75B C74B 118(2) . . ?
C76B C75B H75B 121.2 . . ?
C74B C75B H75B 121.2 . . ?
C75B C76B C71B 119(3) . . ?
C75B C76B H76B 120.5 . . ?
C71B C76B H76B 120.5 . . ?
C78 C77 C82 119.1(4) . . ?
C78 C77 P4 122.0(4) . . ?
C82 C77 P4 118.9(4) . . ?
C79 C78 C77 120.2(5) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C80 C79 C78 120.0(5) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.9(5) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C80 C81 C82 119.3(5) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 H81 120.4 . . ?
C81 C82 C77 120.4(5) . . ?
C81 C82 H82 119.8 . . ?
C77 C82 H82 119.8 . . ?
C88 C83 C84 120.4(4) . . ?
C88 C83 P4 120.1(4) . . ?
C84 C83 P4 119.4(4) . . ?
C85 C84 C83 120.0(5) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 119.8(5) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C87 120.4(5) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C86 C87 C88 120.8(5) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.6 . . ?
C87 C88 C83 118.4(5) . . ?
C87 C88 H88 120.8 . . ?
C83 C88 H88 120.8 . . ?
F2 B1 F3 109.9(2) . . ?
F2 B1 F1 110.1(2) . . ?
F3 B1 F1 109.3(4) . . ?
F2 B1 F4 107.5(5) . . ?
F3 B1 F4 110.1(2) . . ?
F1 B1 F4 109.8(2) . . ?
F2B B1B F1B 114(4) . . ?
F2B B1B F3B 114(4) . . ?
F1B B1B F3B 118(4) . . ?
F2B B1B F4B 99(4) . . ?
F1B B1B F4B 105(3) . . ?
F3B B1B F4B 105(3) . . ?
F8 B2 F5 109.5(2) . . ?
F8 B2 F7 109.5(2) . . ?
F5 B2 F7 108.2(7) . . ?
F8 B2 F6 110.9(6) . . ?
F5 B2 F6 109.2(2) . . ?
F7 B2 F6 109.5(2) . . ?
F8B B2B F5B 109.7(3) . . ?
F8B B2B F6B 123.5(11) . . ?
F5B B2B F6B 109.8(3) . . ?
F8B B2B F7B 109.7(3) . . ?
F5B B2B F7B 89.1(16) . . ?
F6B B2B F7B 109.6(3) . . ?
C1S O2S C3S 113.6(17) . . ?
O1S C1S O2S 120(2) . . ?
O1S C1S C2S 118(2) . . ?
O2S C1S C2S 120.9(19) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C4S C3S O2S 103.2(19) . . ?
C4S C3S H3S1 111.1 . . ?
O2S C3S H3S1 111.1 . . ?
C4S C3S H3S2 111.1 . . ?
O2S C3S H3S2 111.1 . . ?
H3S1 C3S H3S2 109.1 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C1SB O2SB C3SB 109.6(16) . . ?
O1SB C1SB O2SB 130(2) . . ?
O1SB C1SB C2SB 121(2) . . ?
O2SB C1SB C2SB 107.9(18) . . ?
C1SB C2SB H2S4 109.5 . . ?
C1SB C2SB H2S5 109.5 . . ?
H2S4 C2SB H2S5 109.5 . . ?
C1SB C2SB H2S6 109.5 . . ?
H2S4 C2SB H2S6 109.5 . . ?
H2S5 C2SB H2S6 109.5 . . ?
C4SB C3SB O2SB 134.4(19) . . ?
C4SB C3SB H3S3 103.6 . . ?
O2SB C3SB H3S3 103.6 . . ?
C4SB C3SB H3S4 103.6 . . ?
O2SB C3SB H3S4 103.6 . . ?
H3S3 C3SB H3S4 105.3 . . ?
C3SB C4SB H4S4 109.5 . . ?
C3SB C4SB H4S5 109.5 . . ?
H4S4 C4SB H4S5 109.5 . . ?
C3SB C4SB H4S6 109.5 . . ?
H4S4 C4SB H4S6 109.5 . . ?
H4S5 C4SB H4S6 109.5 . . ?
C5S O4S C7S 120.2(8) . . ?
O3S C5S O4S 121.1(10) . . ?
O3S C5S C6S 125.0(15) . . ?
O4S C5S C6S 113.7(13) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C8S C7S O4S 109.1(10) . . ?
C8S C7S H7S1 109.9 . . ?
O4S C7S H7S1 109.9 . . ?
C8S C7S H7S2 109.9 . . ?
O4S C7S H7S2 109.9 . . ?
H7S1 C7S H7S2 108.3 . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C8SB O4SB C5SB 105(2) . . ?
C8SB O4SB C7SB 54.6(9) . . ?
C5SB O4SB C7SB 116.7(17) . . ?
O3SB C5SB O4SB 125(3) . . ?
O3SB C5SB C6SB 113(3) . . ?
O4SB C5SB C6SB 111(3) . . ?
O3SB C5SB C8SB 116(3) . . ?
O4SB C5SB C8SB 33.5(11) . . ?
C6SB C5SB C8SB 131(3) . . ?
C5SB C6SB H6S4 109.5 . . ?
C5SB C6SB H6S5 109.5 . . ?
H6S4 C6SB H6S5 109.5 . . ?
C5SB C6SB H6S6 109.5 . . ?
H6S4 C6SB H6S6 109.5 . . ?
H6S5 C6SB H6S6 109.5 . . ?
C8SB C7SB O4SB 44.0(12) . . ?
C8SB C7SB H7S3 119.1 . . ?
O4SB C7SB H7S3 119.1 . . ?
C8SB C7SB H7S4 119.1 . . ?
O4SB C7SB H7S4 119.1 . . ?
H7S3 C7SB H7S4 116.7 . . ?
O4SB C8SB C7SB 81.4(14) . . ?
O4SB C8SB C5SB 41.9(14) . . ?
C7SB C8SB C5SB 98.2(19) . . ?
O4SB C8SB H8S4 109.5 . . ?
C7SB C8SB H8S4 110.1 . . ?
C5SB C8SB H8S4 136.3 . . ?
O4SB C8SB H8S5 109.5 . . ?
C7SB C8SB H8S5 132.0 . . ?
C5SB C8SB H8S5 69.7 . . ?
H8S4 C8SB H8S5 109.5 . . ?
O4SB C8SB H8S6 109.5 . . ?
C7SB C8SB H8S6 30.3 . . ?
C5SB C8SB H8S6 111.6 . . ?
H8S4 C8SB H8S6 109.5 . . ?
H8S5 C8SB H8S6 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 O1 2.054(3) . ?
Pd1 O2 2.111(3) . ?
Pd1 P2 2.2380(10) . ?
Pd1 P1 2.2417(11) . ?
Pd1 Pd2 3.1290(4) . ?
Pd2 O1 2.053(3) . ?
Pd2 O2 2.100(3) . ?
Pd2 P3 2.2217(12) . ?
Pd2 P4 2.2489(11) . ?
P1 C21 1.809(4) . ?
P1 C2 1.818(4) . ?
P1 C27 1.827(4) . ?
P2 C39 1.810(4) . ?
P2 C33 1.815(4) . ?
P2 C12 1.823(4) . ?
P3 C71B 1.76(7) . ?
P3 C65 1.822(5) . ?
P3 C71 1.82(3) . ?
P3 C46 1.831(5) . ?
P4 C83 1.815(4) . ?
P4 C77 1.821(4) . ?
P4 C56 1.833(4) . ?
O1 H1H 0.800(3) . ?
O2 H2HA 0.800(3) . ?
O2 H2HB 0.800(3) . ?
C1 C2 1.393(6) . ?
C1 C10 1.436(6) . ?
C1 C11 1.486(6) . ?
C2 C3 1.411(6) . ?
C3 C4 1.365(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.415(6) . ?
C5 C6 1.416(6) . ?
C6 C7 1.366(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.417(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(6) . ?
C9 H9 0.9500 . ?
C11 C12 1.386(6) . ?
C11 C20 1.440(6) . ?
C12 C13 1.422(6) . ?
C13 C14 1.361(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(7) . ?
C14 H14 0.9500 . ?
C15 C20 1.419(7) . ?
C15 C16 1.422(6) . ?
C16 C17 1.356(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(6) . ?
C19 H19 0.9500 . ?
C21 C22 1.381(6) . ?
C21 C26 1.402(6) . ?
C22 C23 1.393(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.388(6) . ?
C27 C32 1.395(6) . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.398(6) . ?
C33 C38 1.401(6) . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(6) . ?
C39 C44 1.398(6) . ?
C40 C41 1.397(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(6) . ?
C45 C54 1.434(6) . ?
C45 C55 1.506(6) . ?
C46 C47 1.404(7) . ?
C47 C48 1.355(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.403(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.420(7) . ?
C49 C54 1.422(6) . ?
C50 C51 1.353(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.403(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.418(6) . ?
C53 H53 0.9500 . ?
C55 C56 1.393(6) . ?
C55 C64 1.433(6) . ?
C56 C57 1.414(6) . ?
C57 C58 1.358(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.423(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.418(7) . ?
C59 C64 1.423(7) . ?
C60 C61 1.378(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.402(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.377(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.409(7) . ?
C63 H63 0.9500 . ?
C65 C70 1.396(7) . ?
C65 C66 1.404(6) . ?
C66 C67 1.391(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.370(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.390(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.39(3) . ?
C71 C76 1.40(3) . ?
C72 C73 1.41(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.356(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.327(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(12) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C71B C72B 1.39(7) . ?
C71B C76B 1.44(6) . ?
C72B C73B 1.37(4) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.47(3) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.41(3) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.40(3) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C77 C78 1.390(7) . ?
C77 C82 1.394(7) . ?
C78 C79 1.388(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.372(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.381(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(7) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.388(7) . ?
C83 C84 1.394(6) . ?
C84 C85 1.376(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.370(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.382(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.386(7) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
F1 B1 1.382(3) . ?
F2 B1 1.382(3) . ?
F3 B1 1.382(3) . ?
F4 B1 1.382(3) . ?
F1B B1B 1.39(5) . ?
F2B B1B 1.32(5) . ?
F3B B1B 1.39(5) . ?
F4B B1B 1.47(6) . ?
F5 B2 1.347(3) . ?
F6 B2 1.348(3) . ?
F7 B2 1.347(3) . ?
F8 B2 1.346(3) . ?
F5B B2B 1.345(4) . ?
F6B B2B 1.345(4) . ?
F7B B2B 1.346(4) . ?
F8B B2B 1.345(4) . ?
O1S C1S 1.240(10) . ?
O2S C1S 1.352(11) . ?
O2S C3S 1.498(11) . ?
C1S C2S 1.520(12) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S C4S 1.092(14) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O1SB C1SB 1.240(10) . ?
O2SB C1SB 1.352(11) . ?
O2SB C3SB 1.498(11) . ?
C1SB C2SB 1.519(12) . ?
C2SB H2S4 0.9800 . ?
C2SB H2S5 0.9800 . ?
C2SB H2S6 0.9800 . ?
C3SB C4SB 1.093(14) . ?
C3SB H3S3 0.9900 . ?
C3SB H3S4 0.9900 . ?
C4SB H4S4 0.9800 . ?
C4SB H4S5 0.9800 . ?
C4SB H4S6 0.9800 . ?
O3S C5S 1.248(11) . ?
O4S C5S 1.334(9) . ?
O4S C7S 1.572(10) . ?
C5S C6S 1.438(14) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.294(15) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
O3SB C5SB 1.247(11) . ?
O4SB C8SB 1.10(3) . ?
O4SB C5SB 1.333(9) . ?
O4SB C7SB 1.571(10) . ?
C5SB C6SB 1.438(14) . ?
C5SB C8SB 1.93(4) . ?
C6SB H6S4 0.9800 . ?
C6SB H6S5 0.9800 . ?
C6SB H6S6 0.9800 . ?
C7SB C8SB 1.294(15) . ?
C7SB H7S3 0.9900 . ?
C7SB H7S4 0.9900 . ?
C8SB H8S4 0.9800 . ?
C8SB H8S5 0.9800 . ?
C8SB H8S6 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
C10 C1 C2 C3 -2.1(6) . . . . ?
C11 C1 C2 C3 177.7(4) . . . . ?
C10 C1 C2 P1 -173.0(3) . . . . ?
C11 C1 C2 P1 6.8(5) . . . . ?
C21 P1 C2 C1 -50.3(4) . . . . ?
C27 P1 C2 C1 -164.7(3) . . . . ?
Pd1 P1 C2 C1 77.3(3) . . . . ?
C21 P1 C2 C3 138.6(3) . . . . ?
C27 P1 C2 C3 24.1(4) . . . . ?
Pd1 P1 C2 C3 -93.8(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
P1 C2 C3 C4 170.6(3) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3 C4 C5 C10 -1.3(6) . . . . ?
C3 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C7 -178.0(4) . . . . ?
C10 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C4 C5 C10 C9 178.9(4) . . . . ?
C6 C5 C10 C9 -0.3(6) . . . . ?
C4 C5 C10 C1 -1.5(6) . . . . ?
C6 C5 C10 C1 179.3(4) . . . . ?
C8 C9 C10 C5 -0.8(6) . . . . ?
C8 C9 C10 C1 179.5(4) . . . . ?
C2 C1 C10 C5 3.1(6) . . . . ?
C11 C1 C10 C5 -176.7(4) . . . . ?
C2 C1 C10 C9 -177.2(4) . . . . ?
C11 C1 C10 C9 3.0(6) . . . . ?
C2 C1 C11 C12 -71.4(5) . . . . ?
C10 C1 C11 C12 108.4(4) . . . . ?
C2 C1 C11 C20 109.7(5) . . . . ?
C10 C1 C11 C20 -70.5(5) . . . . ?
C20 C11 C12 C13 -0.3(6) . . . . ?
C1 C11 C12 C13 -179.2(4) . . . . ?
C20 C11 C12 P2 -174.1(3) . . . . ?
C1 C11 C12 P2 7.0(5) . . . . ?
C39 P2 C12 C11 -54.7(4) . . . . ?
C33 P2 C12 C11 -170.3(3) . . . . ?
Pd1 P2 C12 C11 73.6(3) . . . . ?
C39 P2 C12 C13 131.4(3) . . . . ?
C33 P2 C12 C13 15.9(4) . . . . ?
Pd1 P2 C12 C13 -100.2(3) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
P2 C12 C13 C14 174.4(3) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C20 -1.3(7) . . . . ?
C13 C14 C15 C16 177.6(4) . . . . ?
C14 C15 C16 C17 -179.5(5) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 -1.9(8) . . . . ?
C16 C17 C18 C19 2.4(8) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C18 C19 C20 C15 -2.1(7) . . . . ?
C18 C19 C20 C11 177.9(4) . . . . ?
C14 C15 C20 C19 -178.5(4) . . . . ?
C16 C15 C20 C19 2.6(6) . . . . ?
C14 C15 C20 C11 1.5(6) . . . . ?
C16 C15 C20 C11 -177.4(4) . . . . ?
C12 C11 C20 C19 179.3(4) . . . . ?
C1 C11 C20 C19 -1.8(6) . . . . ?
C12 C11 C20 C15 -0.7(6) . . . . ?
C1 C11 C20 C15 178.2(4) . . . . ?
C2 P1 C21 C22 133.5(4) . . . . ?
C27 P1 C21 C22 -112.6(4) . . . . ?
Pd1 P1 C21 C22 8.8(4) . . . . ?
C2 P1 C21 C26 -46.8(4) . . . . ?
C27 P1 C21 C26 67.2(4) . . . . ?
Pd1 P1 C21 C26 -171.5(3) . . . . ?
C26 C21 C22 C23 0.8(7) . . . . ?
P1 C21 C22 C23 -179.5(3) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C24 C25 C26 C21 -1.0(7) . . . . ?
C22 C21 C26 C25 0.2(7) . . . . ?
P1 C21 C26 C25 -179.6(4) . . . . ?
C21 P1 C27 C28 166.4(3) . . . . ?
C2 P1 C27 C28 -78.5(4) . . . . ?
Pd1 P1 C27 C28 40.7(4) . . . . ?
C21 P1 C27 C32 -12.6(4) . . . . ?
C2 P1 C27 C32 102.5(4) . . . . ?
Pd1 P1 C27 C32 -138.3(4) . . . . ?
C32 C27 C28 C29 -1.9(7) . . . . ?
P1 C27 C28 C29 179.0(4) . . . . ?
C27 C28 C29 C30 1.7(7) . . . . ?
C28 C29 C30 C31 -1.0(8) . . . . ?
C29 C30 C31 C32 0.5(9) . . . . ?
C30 C31 C32 C27 -0.7(8) . . . . ?
C28 C27 C32 C31 1.4(7) . . . . ?
P1 C27 C32 C31 -179.6(4) . . . . ?
C39 P2 C33 C34 3.9(4) . . . . ?
C12 P2 C33 C34 119.0(4) . . . . ?
Pd1 P2 C33 C34 -118.0(3) . . . . ?
C39 P2 C33 C38 174.0(4) . . . . ?
C12 P2 C33 C38 -71.0(4) . . . . ?
Pd1 P2 C33 C38 52.0(4) . . . . ?
C38 C33 C34 C35 -0.5(7) . . . . ?
P2 C33 C34 C35 169.6(4) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 C37 0.4(8) . . . . ?
C35 C36 C37 C38 -1.1(8) . . . . ?
C36 C37 C38 C33 1.0(8) . . . . ?
C34 C33 C38 C37 -0.2(7) . . . . ?
P2 C33 C38 C37 -170.6(4) . . . . ?
C33 P2 C39 C40 68.1(4) . . . . ?
C12 P2 C39 C40 -48.2(4) . . . . ?
Pd1 P2 C39 C40 -176.7(3) . . . . ?
C33 P2 C39 C44 -113.4(3) . . . . ?
C12 P2 C39 C44 130.3(3) . . . . ?
Pd1 P2 C39 C44 1.7(4) . . . . ?
C44 C39 C40 C41 -0.7(6) . . . . ?
P2 C39 C40 C41 177.8(3) . . . . ?
C39 C40 C41 C42 -1.1(6) . . . . ?
C40 C41 C42 C43 1.6(7) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 C39 -1.5(6) . . . . ?
C40 C39 C44 C43 2.0(6) . . . . ?
P2 C39 C44 C43 -176.5(3) . . . . ?
C54 C45 C46 C47 -1.5(6) . . . . ?
C55 C45 C46 C47 178.0(4) . . . . ?
C54 C45 C46 P3 -175.4(3) . . . . ?
C55 C45 C46 P3 4.0(6) . . . . ?
C71B P3 C46 C45 -57(3) . . . . ?
C65 P3 C46 C45 -169.8(4) . . . . ?
C71 P3 C46 C45 -53.2(12) . . . . ?
Pd2 P3 C46 C45 71.1(4) . . . . ?
C71B P3 C46 C47 129(3) . . . . ?
C65 P3 C46 C47 16.1(4) . . . . ?
C71 P3 C46 C47 132.7(12) . . . . ?
Pd2 P3 C46 C47 -103.0(3) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
P3 C46 C47 C48 174.6(4) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C47 C48 C49 C50 -176.5(5) . . . . ?
C47 C48 C49 C54 1.0(7) . . . . ?
C48 C49 C50 C51 178.8(5) . . . . ?
C54 C49 C50 C51 1.2(7) . . . . ?
C49 C50 C51 C52 1.2(7) . . . . ?
C50 C51 C52 C53 -1.8(7) . . . . ?
C51 C52 C53 C54 -0.1(7) . . . . ?
C52 C53 C54 C49 2.5(6) . . . . ?
C52 C53 C54 C45 -176.2(4) . . . . ?
C48 C49 C54 C53 179.4(4) . . . . ?
C50 C49 C54 C53 -3.0(6) . . . . ?
C48 C49 C54 C45 -1.9(6) . . . . ?
C50 C49 C54 C45 175.7(4) . . . . ?
C46 C45 C54 C53 -179.2(4) . . . . ?
C55 C45 C54 C53 1.4(6) . . . . ?
C46 C45 C54 C49 2.1(6) . . . . ?
C55 C45 C54 C49 -177.3(4) . . . . ?
C46 C45 C55 C56 -70.1(6) . . . . ?
C54 C45 C55 C56 109.3(5) . . . . ?
C46 C45 C55 C64 110.7(5) . . . . ?
C54 C45 C55 C64 -69.9(5) . . . . ?
C64 C55 C56 C57 1.5(6) . . . . ?
C45 C55 C56 C57 -177.7(4) . . . . ?
C64 C55 C56 P4 -171.1(3) . . . . ?
C45 C55 C56 P4 9.6(6) . . . . ?
C83 P4 C56 C55 -53.0(4) . . . . ?
C77 P4 C56 C55 -165.9(3) . . . . ?
Pd2 P4 C56 C55 76.5(4) . . . . ?
C83 P4 C56 C57 134.2(3) . . . . ?
C77 P4 C56 C57 21.2(4) . . . . ?
Pd2 P4 C56 C57 -96.3(3) . . . . ?
C55 C56 C57 C58 -1.8(7) . . . . ?
P4 C56 C57 C58 171.1(4) . . . . ?
C56 C57 C58 C59 1.2(7) . . . . ?
C57 C58 C59 C60 -179.9(5) . . . . ?
C57 C58 C59 C64 -0.3(7) . . . . ?
C58 C59 C60 C61 177.2(5) . . . . ?
C64 C59 C60 C61 -2.4(7) . . . . ?
C59 C60 C61 C62 1.5(8) . . . . ?
C60 C61 C62 C63 0.1(8) . . . . ?
C61 C62 C63 C64 -0.9(8) . . . . ?
C62 C63 C64 C59 -0.1(7) . . . . ?
C62 C63 C64 C55 -177.9(5) . . . . ?
C60 C59 C64 C63 1.7(7) . . . . ?
C58 C59 C64 C63 -178.0(4) . . . . ?
C60 C59 C64 C55 179.6(4) . . . . ?
C58 C59 C64 C55 -0.1(6) . . . . ?
C56 C55 C64 C63 177.2(4) . . . . ?
C45 C55 C64 C63 -3.5(6) . . . . ?
C56 C55 C64 C59 -0.6(6) . . . . ?
C45 C55 C64 C59 178.7(4) . . . . ?
C71B P3 C65 C70 168.5(18) . . . . ?
C71 P3 C65 C70 162.1(8) . . . . ?
C46 P3 C65 C70 -80.3(4) . . . . ?
Pd2 P3 C65 C70 45.8(4) . . . . ?
C71B P3 C65 C66 -8.6(18) . . . . ?
C71 P3 C65 C66 -15.0(8) . . . . ?
C46 P3 C65 C66 102.6(4) . . . . ?
Pd2 P3 C65 C66 -131.3(4) . . . . ?
C70 C65 C66 C67 0.8(7) . . . . ?
P3 C65 C66 C67 177.8(4) . . . . ?
C65 C66 C67 C68 -0.4(8) . . . . ?
C66 C67 C68 C69 0.3(8) . . . . ?
C67 C68 C69 C70 -0.5(8) . . . . ?
C68 C69 C70 C65 0.9(8) . . . . ?
C66 C65 C70 C69 -1.0(7) . . . . ?
P3 C65 C70 C69 -178.2(4) . . . . ?
C65 P3 C71 C72 72(2) . . . . ?
C46 P3 C71 C72 -44(3) . . . . ?
Pd2 P3 C71 C72 -173(2) . . . . ?
C65 P3 C71 C76 -121(2) . . . . ?
C46 P3 C71 C76 123.6(19) . . . . ?
Pd2 P3 C71 C76 -6(3) . . . . ?
C76 C71 C72 C73 7(3) . . . . ?
P3 C71 C72 C73 175(2) . . . . ?
C71 C72 C73 C74 -8(3) . . . . ?
C72 C73 C74 C75 6(2) . . . . ?
C73 C74 C75 C76 -3(2) . . . . ?
C74 C75 C76 C71 3(2) . . . . ?
C72 C71 C76 C75 -5(3) . . . . ?
P3 C71 C76 C75 -172.9(13) . . . . ?
C65 P3 C71B C72B 71(5) . . . . ?
C46 P3 C71B C72B -41(6) . . . . ?
Pd2 P3 C71B C72B -171(4) . . . . ?
C65 P3 C71B C76B -85(5) . . . . ?
C46 P3 C71B C76B 162(4) . . . . ?
Pd2 P3 C71B C76B 33(6) . . . . ?
C76B C71B C72B C73B -12(8) . . . . ?
P3 C71B C72B C73B -166(4) . . . . ?
C71B C72B C73B C74B 1(5) . . . . ?
C72B C73B C74B C75B 6(4) . . . . ?
C73B C74B C75B C76B -1(4) . . . . ?
C74B C75B C76B C71B -9(5) . . . . ?
C72B C71B C76B C75B 17(8) . . . . ?
P3 C71B C76B C75B 173(3) . . . . ?
C83 P4 C77 C78 -9.3(5) . . . . ?
C56 P4 C77 C78 104.4(4) . . . . ?
Pd2 P4 C77 C78 -138.1(4) . . . . ?
C83 P4 C77 C82 170.0(4) . . . . ?
C56 P4 C77 C82 -76.3(4) . . . . ?
Pd2 P4 C77 C82 41.2(4) . . . . ?
C82 C77 C78 C79 1.3(8) . . . . ?
P4 C77 C78 C79 -179.5(4) . . . . ?
C77 C78 C79 C80 -1.0(9) . . . . ?
C78 C79 C80 C81 0.8(10) . . . . ?
C79 C80 C81 C82 -0.8(9) . . . . ?
C80 C81 C82 C77 1.1(9) . . . . ?
C78 C77 C82 C81 -1.3(8) . . . . ?
P4 C77 C82 C81 179.4(4) . . . . ?
C77 P4 C83 C88 -104.9(4) . . . . ?
C56 P4 C83 C88 141.8(4) . . . . ?
Pd2 P4 C83 C88 18.0(4) . . . . ?
C77 P4 C83 C84 73.2(4) . . . . ?
C56 P4 C83 C84 -40.0(4) . . . . ?
Pd2 P4 C83 C84 -163.9(3) . . . . ?
C88 C83 C84 C85 -1.7(7) . . . . ?
P4 C83 C84 C85 -179.8(4) . . . . ?
C83 C84 C85 C86 0.3(7) . . . . ?
C84 C85 C86 C87 1.4(8) . . . . ?
C85 C86 C87 C88 -1.6(8) . . . . ?
C86 C87 C88 C83 0.2(7) . . . . ?
C84 C83 C88 C87 1.4(7) . . . . ?
P4 C83 C88 C87 179.6(4) . . . . ?
C3S O2S C1S O1S 4(4) . . . . ?
C3S O2S C1S C2S -164(3) . . . . ?
C1S O2S C3S C4S -143(3) . . . . ?
C3SB O2SB C1SB O1SB -4(5) . . . . ?
C3SB O2SB C1SB C2SB 165(2) . . . . ?
C1SB O2SB C3SB C4SB -143(3) . . . . ?
C7S O4S C5S O3S -5.8(18) . . . . ?
C7S O4S C5S C6S 179.0(12) . . . . ?
C5S O4S C7S C8S 83.4(13) . . . . ?
C8SB O4SB C5SB O3SB 84(4) . . . . ?
C7SB O4SB C5SB O3SB 27(5) . . . . ?
C8SB O4SB C5SB C6SB -134(3) . . . . ?
C7SB O4SB C5SB C6SB 168(3) . . . . ?
C7SB O4SB C5SB C8SB -57.3(13) . . . . ?
C5SB O4SB C7SB C8SB 89(3) . . . . ?
C5SB O4SB C8SB C7SB -113(2) . . . . ?
C7SB O4SB C8SB C5SB 113(2) . . . . ?
O4SB C7SB C8SB C5SB -38.5(13) . . . . ?
