#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:55:22 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048286.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_7048286
loop_
_publ_author_name
'Rodríguez-Rey, José Luis'
'Esteban-Gómez, David'
'Platas-Iglesias, Carlos'
'Sousa-Pedrares, Antonio'
_publ_section_title
;
 Electronic versus steric control in palladium complexes of carboranyl
 phosphine-iminophosphorane ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              486
_journal_page_last               503
_journal_paper_doi               10.1039/c8dt04006k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C27.5 H34 B10 Cl3 N P2 Pd'
_chemical_formula_weight         761.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5388(16)
_cell_length_b                   15.5576(14)
_cell_length_c                   26.972(2)
_cell_measurement_reflns_used    1988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.46
_cell_volume                     6940.0(11)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.688
_diffrn_reflns_theta_min         1.510
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     668
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0621
_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)+(0.0001P)²+36.1719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4388
_reflns_number_total             6592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04006k2.cif
_cod_data_source_block           Pd4
_cod_depositor_comments
'Adding full bibliography for 7048284--7048289.cif.'
_cod_original_formula_sum        'C27.50 H34 B10 Cl3 N P2 Pd'
_cod_database_code               7048286
_shelx_shelxl_version_number     2014/7
_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   0.611
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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 0.28940(2) 0.01579(3) 0.59731(2) 0.02259(12) Uani 1 1 d . U . . .
Cl1 Cl 0.23389(11) -0.07171(10) 0.53753(6) 0.0431(5) Uani 1 1 d . U . . .
Cl2 Cl 0.36241(10) -0.10014(9) 0.63420(7) 0.0400(4) Uani 1 1 d . U . . .
P1 P 0.35623(8) 0.18767(9) 0.61835(5) 0.0165(3) Uani 1 1 d . U . . .
P2 P 0.22216(9) 0.12388(10) 0.56234(6) 0.0288(4) Uani 1 1 d . U . . .
N1 N 0.3374(2) 0.1021(3) 0.64958(16) 0.0178(10) Uani 1 1 d . U . . .
B3 B 0.3154(4) 0.0999(5) 0.7011(2) 0.0245(14) Uani 1 1 d . U . . .
B4 B 0.2146(4) 0.1004(5) 0.7265(2) 0.0287(15) Uani 1 1 d . U . . .
H4 H 0.1617 0.1148 0.7019 0.034 Uiso 1 1 calc R U . . .
B5 B 0.2062(4) 0.0237(6) 0.7751(2) 0.0396(17) Uani 1 1 d . U . . .
H5 H 0.1484 -0.0118 0.7821 0.048 Uiso 1 1 calc R U . . .
B6 B 0.3017(4) -0.0284(6) 0.7823(3) 0.0485(19) Uani 1 1 d . U . . .
H6 H 0.3074 -0.0975 0.7935 0.058 Uiso 1 1 calc R U . . .
B7 B 0.3794(4) 0.1278(5) 0.7516(3) 0.0382(17) Uani 1 1 d . U . . .
H7 H 0.4379 0.1613 0.7437 0.046 Uiso 1 1 calc R U . . .
B8 B 0.2850(4) 0.1801(5) 0.7447(3) 0.0358(16) Uani 1 1 d . U . . .
H8 H 0.2793 0.2487 0.7327 0.043 Uiso 1 1 calc R U . . .
B9 B 0.2184(5) 0.1345(6) 0.7894(3) 0.0429(18) Uani 1 1 d . U . . .
H9 H 0.1688 0.1734 0.8067 0.052 Uiso 1 1 calc R U . . .
B10 B 0.2718(4) 0.0546(6) 0.8236(3) 0.053(2) Uani 1 1 d . U . . .
H10 H 0.2573 0.0407 0.8634 0.063 Uiso 1 1 calc R U . . .
B11 B 0.3723(5) 0.0512(6) 0.8007(3) 0.053(2) Uani 1 1 d . U . . .
H11 H 0.4250 0.0346 0.8249 0.063 Uiso 1 1 calc R U . . .
B12 B 0.3212(5) 0.1510(7) 0.8048(3) 0.052(2) Uani 1 1 d . U . . .
H12 H 0.3403 0.2010 0.8323 0.062 Uiso 1 1 calc R U . . .
C1 C 0.2681(3) 0.0086(4) 0.7257(2) 0.0306(13) Uani 1 1 d . U . . .
H1 H 0.2506 -0.0414 0.6978 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3626(3) 0.0232(4) 0.7402(2) 0.0346(14) Uani 1 1 d . U . . .
H2 H 0.4121 -0.0161 0.7232 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2611(3) 0.2212(3) 0.5922(2) 0.0264(13) Uani 1 1 d . U . . .
H3A H 0.2689 0.2678 0.5677 0.032 Uiso 1 1 calc R U . . .
H3B H 0.2237 0.2414 0.6184 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4024(3) 0.2770(4) 0.6490(2) 0.0227(13) Uani 1 1 d . U . . .
C5 C 0.4817(3) 0.2687(4) 0.6666(2) 0.0315(16) Uani 1 1 d . U . . .
H5A H 0.5072 0.2140 0.6670 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5226(4) 0.3399(4) 0.6834(3) 0.050(2) Uani 1 1 d . U . . .
H6A H 0.5761 0.3338 0.6955 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4868(4) 0.4201(4) 0.6827(3) 0.054(2) Uani 1 1 d . U . . .
H7A H 0.5156 0.4689 0.6945 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4088(4) 0.4291(4) 0.6649(3) 0.0435(19) Uani 1 1 d . U . . .
H8A H 0.3843 0.4842 0.6639 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3666(3) 0.3577(4) 0.6486(2) 0.0288(14) Uani 1 1 d . U . . .
H9A H 0.3126 0.3640 0.6370 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4216(7) 0.1721(7) 0.5705(3) 0.017(3) Uani 0.5 1 d G U P A 1
C11 C 0.4268(6) 0.2344(6) 0.5337(4) 0.019(3) Uani 0.5 1 d G U P A 1
H11A H 0.3939 0.2844 0.5355 0.023 Uiso 0.5 1 calc R U P A 1
C12 C 0.4800(5) 0.2236(6) 0.4943(3) 0.027(3) Uani 0.5 1 d G U P A 1
H12A H 0.4836 0.2662 0.4692 0.032 Uiso 0.5 1 calc R U P A 1
C13 C 0.5280(5) 0.1504(6) 0.4917(3) 0.024(3) Uani 0.5 1 d G U P A 1
H13 H 0.5644 0.1430 0.4648 0.029 Uiso 0.5 1 calc R U P A 1
C14 C 0.5228(5) 0.0880(5) 0.5285(4) 0.031(3) Uani 0.5 1 d G U P A 1
H14 H 0.5557 0.0380 0.5267 0.037 Uiso 0.5 1 calc R U P A 1
C15 C 0.4696(7) 0.0989(7) 0.5679(3) 0.026(3) Uani 0.5 1 d G U P A 1
H15 H 0.4660 0.0563 0.5930 0.031 Uiso 0.5 1 calc R U P A 1
C10A C 0.4298(7) 0.1534(7) 0.5694(3) 0.012(3) Uani 0.5 1 d G U P A 2
C11A C 0.4385(5) 0.1985(6) 0.5253(3) 0.019(3) Uani 0.5 1 d G U P A 2
H11B H 0.4018 0.2435 0.5173 0.022 Uiso 0.5 1 calc R U P A 2
C12A C 0.5007(5) 0.1779(6) 0.4928(3) 0.021(3) Uani 0.5 1 d G U P A 2
H12B H 0.5067 0.2088 0.4626 0.025 Uiso 0.5 1 calc R U P A 2
C13A C 0.5543(5) 0.1121(6) 0.5044(3) 0.029(3) Uani 0.5 1 d G U P A 2
H13A H 0.5969 0.0980 0.4822 0.034 Uiso 0.5 1 calc R U P A 2
C14A C 0.5457(6) 0.0670(6) 0.5486(3) 0.024(3) Uani 0.5 1 d G U P A 2
H14A H 0.5823 0.0220 0.5566 0.029 Uiso 0.5 1 calc R U P A 2
C15A C 0.4834(7) 0.0876(7) 0.5811(3) 0.019(3) Uani 0.5 1 d G U P A 2
H15A H 0.4774 0.0568 0.6113 0.023 Uiso 0.5 1 calc R U P A 2
C16 C 0.2488(7) 0.1510(8) 0.4930(4) 0.028(3) Uani 0.5 1 d G U P B 1
C17 C 0.3006(9) 0.0979(8) 0.4663(5) 0.034(5) Uani 0.5 1 d G U P B 1
H17 H 0.3187 0.0453 0.4803 0.041 Uiso 0.5 1 calc R U P B 1
C18 C 0.3259(8) 0.1218(8) 0.4192(5) 0.053(4) Uani 0.5 1 d G U P B 1
H18 H 0.3613 0.0856 0.4009 0.064 Uiso 0.5 1 calc R U P B 1
C19 C 0.2994(7) 0.1988(8) 0.3986(3) 0.064(4) Uani 0.5 1 d G U P B 1
H19 H 0.3168 0.2152 0.3664 0.077 Uiso 0.5 1 calc R U P B 1
C20 C 0.2476(7) 0.2519(6) 0.4253(3) 0.059(4) Uani 0.5 1 d G U P B 1
H20 H 0.2295 0.3045 0.4113 0.071 Uiso 0.5 1 calc R U P B 1
C21 C 0.2223(6) 0.2279(7) 0.4724(3) 0.045(3) Uani 0.5 1 d G U P B 1
H21 H 0.1869 0.2642 0.4906 0.054 Uiso 0.5 1 calc R U P B 1
C16A C 0.2323(7) 0.1351(8) 0.5022(4) 0.028(3) Uani 0.5 1 d G U P B 2
C17A C 0.2942(8) 0.0974(9) 0.4749(5) 0.034(5) Uani 0.5 1 d G U P B 2
H17A H 0.3290 0.0566 0.4900 0.041 Uiso 0.5 1 calc R U P B 2
C18A C 0.3050(7) 0.1194(9) 0.4254(5) 0.049(5) Uani 0.5 1 d G U P B 2
H18A H 0.3472 0.0936 0.4067 0.059 Uiso 0.5 1 calc R U P B 2
C19A C 0.2539(7) 0.1790(8) 0.4032(3) 0.061(4) Uani 0.5 1 d G U P B 2
H19A H 0.2613 0.1941 0.3693 0.074 Uiso 0.5 1 calc R U P B 2
C20A C 0.1921(6) 0.2167(8) 0.4305(4) 0.071(5) Uani 0.5 1 d G U P B 2
H20A H 0.1573 0.2575 0.4153 0.086 Uiso 0.5 1 calc R U P B 2
C21A C 0.1813(6) 0.1948(8) 0.4800(4) 0.080(7) Uani 0.5 1 d G U P B 2
H21A H 0.1391 0.2205 0.4987 0.096 Uiso 0.5 1 calc R U P B 2
C22 C 0.1150(3) 0.1132(5) 0.5816(3) 0.018(3) Uani 0.5 1 d G U P B 1
C23 C 0.0722(4) 0.0462(5) 0.5598(3) 0.028(3) Uani 0.5 1 d G U P B 1
H23 H 0.0989 0.0073 0.5382 0.033 Uiso 0.5 1 calc R U P B 1
C24 C -0.0097(4) 0.0361(4) 0.5698(3) 0.028(3) Uani 0.5 1 d G U P B 1
H24 H -0.0390 -0.0097 0.5549 0.034 Uiso 0.5 1 calc R U P B 1
C25 C -0.0488(3) 0.0931(5) 0.6014(3) 0.026(2) Uani 0.5 1 d G U P B 1
H25 H -0.1048 0.0862 0.6082 0.031 Uiso 0.5 1 calc R U P B 1
C26 C -0.0060(5) 0.1601(5) 0.6231(3) 0.030(3) Uani 0.5 1 d G U P B 1
H26 H -0.0327 0.1990 0.6448 0.036 Uiso 0.5 1 calc R U P B 1
C27 C 0.0759(5) 0.1702(5) 0.6132(3) 0.024(3) Uani 0.5 1 d G U P B 1
H27 H 0.1052 0.2160 0.6281 0.029 Uiso 0.5 1 calc R U P B 1
C22A C 0.1118(3) 0.1309(5) 0.5583(3) 0.021(3) Uani 0.5 1 d G U P B 2
C23A C 0.0685(4) 0.1042(5) 0.5169(3) 0.028(3) Uani 0.5 1 d G U P B 2
H23A H 0.0963 0.0895 0.4872 0.033 Uiso 0.5 1 calc R U P B 2
C24A C -0.0153(4) 0.0991(5) 0.5188(3) 0.030(3) Uani 0.5 1 d G U P B 2
H24A H -0.0449 0.0808 0.4905 0.036 Uiso 0.5 1 calc R U P B 2
C25A C -0.0559(3) 0.1206(5) 0.5622(3) 0.034(3) Uani 0.5 1 d G U P B 2
H25A H -0.1132 0.1171 0.5636 0.040 Uiso 0.5 1 calc R U P B 2
C26A C -0.0126(5) 0.1473(6) 0.6036(3) 0.036(3) Uani 0.5 1 d G U P B 2
H26A H -0.0403 0.1621 0.6333 0.043 Uiso 0.5 1 calc R U P B 2
C27A C 0.0712(5) 0.1525(6) 0.6017(3) 0.027(3) Uani 0.5 1 d G U P B 2
H27A H 0.1008 0.1707 0.6300 0.033 Uiso 0.5 1 calc R U P B 2
C1S C 0.0438(10) 0.2582(8) 0.7388(7) 0.089(5) Uani 0.5 1 d D U P C 2
H1S1 H 0.0667 0.2779 0.7707 0.106 Uiso 0.5 1 calc R U P C 2
H1S2 H 0.0903 0.2474 0.7165 0.106 Uiso 0.5 1 calc R U P C 2
Cl1S Cl 0.0000 0.15991(19) 0.7500 0.0689(9) Uani 1 2 d DS TU P C 2
Cl2S Cl -0.0017(3) 0.3342(3) 0.7172(2) 0.0916(18) Uani 0.5 1 d D U P C 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Pd1 P2 89.45(13) . .
N1 Pd1 Cl1 176.58(13) . .
P2 Pd1 Cl1 87.18(6) . .
N1 Pd1 Cl2 90.68(13) . .
P2 Pd1 Cl2 179.47(6) . .
Cl1 Pd1 Cl2 92.69(7) . .
N1 Pd1 P1 31.81(12) . .
P2 Pd1 P1 65.40(5) . .
Cl1 Pd1 P1 145.17(5) . .
Cl2 Pd1 P1 114.53(5) . .
N1 P1 C10 113.8(4) . .
N1 P1 C4 119.0(3) . .
C10 P1 C4 101.0(5) . .
N1 P1 C3 106.0(2) . .
C10 P1 C3 107.4(5) . .
C4 P1 C3 109.2(3) . .
N1 P1 C10A 105.0(4) . .
C4 P1 C10A 105.6(5) . .
C3 P1 C10A 112.0(4) . .
N1 P1 Pd1 43.67(16) . .
C10 P1 Pd1 87.8(5) . .
C4 P1 Pd1 162.5(2) . .
C3 P1 Pd1 81.92(18) . .
C10A P1 Pd1 81.4(4) . .
C16A P2 C3 108.1(5) . .
C16A P2 C22A 92.1(5) . .
C3 P2 C22A 109.1(3) . .
C3 P2 C22 106.7(3) . .
C3 P2 C16 99.4(4) . .
C22 P2 C16 119.9(4) . .
C16A P2 Pd1 116.6(4) . .
C3 P2 Pd1 105.22(18) . .
C22A P2 Pd1 124.6(3) . .
C22 P2 Pd1 106.9(3) . .
C16 P2 Pd1 116.9(4) . .
B3 N1 P1 125.2(4) . .
B3 N1 Pd1 122.5(4) . .
P1 N1 Pd1 104.5(2) . .
N1 B3 C1 119.9(5) . .
N1 B3 C2 118.7(5) . .
C1 B3 C2 55.0(3) . .
N1 B3 B7 125.7(5) . .
C1 B3 B7 100.0(5) . .
C2 B3 B7 56.4(4) . .
N1 B3 B8 133.7(6) . .
C1 B3 B8 101.1(4) . .
C2 B3 B8 101.7(5) . .
B7 B3 B8 59.6(4) . .
N1 B3 B4 127.0(5) . .
C1 B3 B4 56.4(3) . .
C2 B3 B4 100.6(4) . .
B7 B3 B4 104.9(4) . .
B8 B3 B4 59.1(4) . .
C1 B4 B8 104.6(5) . .
C1 B4 B5 58.7(4) . .
B8 B4 B5 108.6(5) . .
C1 B4 B9 104.4(5) . .
B8 B4 B9 60.3(4) . .
B5 B4 B9 60.0(4) . .
C1 B4 B3 60.2(4) . .
B8 B4 B3 60.0(4) . .
B5 B4 B3 110.4(5) . .
B9 B4 B3 109.4(5) . .
C1 B4 H4 124.9 . .
B8 B4 H4 122.5 . .
B5 B4 H4 120.7 . .
B9 B4 H4 122.3 . .
B3 B4 H4 119.8 . .
C1 B5 B10 104.5(5) . .
C1 B5 B4 57.8(4) . .
B10 B5 B4 108.4(6) . .
C1 B5 B9 103.7(5) . .
B10 B5 B9 60.3(5) . .
B4 B5 B9 60.0(4) . .
C1 B5 B6 59.4(4) . .
B10 B5 B6 60.0(5) . .
B4 B5 B6 108.5(5) . .
B9 B5 B6 108.5(6) . .
C1 B5 H5 125.4 . .
B10 B5 H5 122.2 . .
B4 B5 H5 121.4 . .
B9 B5 H5 122.5 . .
B6 B5 H5 120.8 . .
C2 B6 C1 56.4(3) . .
C2 B6 B11 58.1(4) . .
C1 B6 B11 103.1(6) . .
C2 B6 B10 103.7(6) . .
C1 B6 B10 102.9(6) . .
B11 B6 B10 60.0(5) . .
C2 B6 B5 103.5(5) . .
C1 B6 B5 57.8(4) . .
B11 B6 B5 107.2(7) . .
B10 B6 B5 59.5(4) . .
C2 B6 H6 125.2 . .
C1 B6 H6 125.9 . .
B11 B6 H6 122.6 . .
B10 B6 H6 123.6 . .
B5 B6 H6 122.7 . .
C2 B7 B12 104.9(6) . .
C2 B7 B8 106.3(5) . .
B12 B7 B8 60.7(4) . .
C2 B7 B3 61.7(4) . .
B12 B7 B3 110.4(5) . .
B8 B7 B3 60.4(4) . .
C2 B7 B11 58.5(4) . .
B12 B7 B11 59.9(5) . .
B8 B7 B11 109.1(5) . .
B3 B7 B11 111.4(5) . .
C2 B7 H7 124.0 . .
B12 B7 H7 122.1 . .
B8 B7 H7 121.8 . .
B3 B7 H7 118.7 . .
B11 B7 H7 120.7 . .
B4 B8 B7 106.7(5) . .
B4 B8 B9 60.1(4) . .
B7 B8 B9 106.9(6) . .
B4 B8 B3 61.0(4) . .
B7 B8 B3 60.0(4) . .
B9 B8 B3 110.0(6) . .
B4 B8 B12 107.1(6) . .
B7 B8 B12 59.5(4) . .
B9 B8 B12 59.5(4) . .
B3 B8 B12 109.0(6) . .
B4 B8 H8 122.2 . .
B7 B8 H8 122.9 . .
B9 B8 H8 121.5 . .
B3 B8 H8 120.1 . .
B12 B8 H8 122.1 . .
B12 B9 B4 107.5(5) . .
B12 B9 B5 107.5(6) . .
B4 B9 B5 59.9(4) . .
B12 B9 B8 60.4(4) . .
B4 B9 B8 59.6(4) . .
B5 B9 B8 107.9(5) . .
B12 B9 B10 60.2(5) . .
B4 B9 B10 107.7(6) . .
B5 B9 B10 59.5(5) . .
B8 B9 B10 108.7(5) . .
B12 B9 H9 121.8 . .
B4 B9 H9 122.2 . .
B5 B9 H9 122.1 . .
B8 B9 H9 121.3 . .
B10 B9 H9 121.6 . .
B5 B10 B11 108.0(6) . .
B5 B10 B6 60.5(4) . .
B11 B10 B6 59.9(5) . .
B5 B10 B12 107.5(6) . .
B11 B10 B12 59.8(5) . .
B6 B10 B12 107.8(5) . .
B5 B10 B9 60.2(5) . .
B11 B10 B9 107.8(6) . .
B6 B10 B9 108.7(5) . .
B12 B10 B9 59.6(5) . .
B5 B10 H10 121.7 . .
B11 B10 H10 121.9 . .
B6 B10 H10 121.3 . .
B12 B10 H10 122.3 . .
B9 B10 H10 121.6 . .
C2 B11 B12 103.9(6) . .
C2 B11 B6 59.3(4) . .
B12 B11 B6 108.4(6) . .
C2 B11 B10 104.8(5) . .
B12 B11 B10 60.3(5) . .
B6 B11 B10 60.1(5) . .
C2 B11 B7 57.6(4) . .
B12 B11 B7 59.5(5) . .
B6 B11 B7 107.6(5) . .
B10 B11 B7 107.4(6) . .
C2 B11 H11 125.1 . .
B12 B11 H11 122.5 . .
B6 B11 H11 121.0 . .
B10 B11 H11 122.2 . .
B7 B11 H11 122.3 . .
B7 B12 B9 107.7(6) . .
B7 B12 B11 60.7(5) . .
B9 B12 B11 108.4(7) . .
B7 B12 B10 108.0(7) . .
B9 B12 B10 60.2(5) . .
B11 B12 B10 59.9(5) . .
B7 B12 B8 59.8(4) . .
B9 B12 B8 60.1(4) . .
B11 B12 B8 109.0(6) . .
B10 B12 B8 108.5(6) . .
B7 B12 H12 121.8 . .
B9 B12 H12 121.7 . .
B11 B12 H12 121.1 . .
B10 B12 H12 121.6 . .
B8 B12 H12 121.3 . .
C2 C1 B4 112.6(5) . .
C2 C1 B5 111.7(5) . .
B4 C1 B5 63.5(4) . .
C2 C1 B6 61.6(4) . .
B4 C1 B6 116.2(5) . .
B5 C1 B6 62.9(4) . .
C2 C1 B3 63.2(4) . .
B4 C1 B3 63.4(4) . .
B5 C1 B3 117.0(5) . .
B6 C1 B3 117.5(5) . .
C2 C1 H1 120.5 . .
B4 C1 H1 117.6 . .
B5 C1 H1 117.8 . .
B6 C1 H1 116.5 . .
B3 C1 H1 115.2 . .
C1 C2 B7 109.8(5) . .
C1 C2 B11 111.0(5) . .
B7 C2 B11 63.9(5) . .
C1 C2 B6 62.0(4) . .
B7 C2 B6 115.4(5) . .
B11 C2 B6 62.6(4) . .
C1 C2 B3 61.8(3) . .
B7 C2 B3 62.0(4) . .
B11 C2 B3 116.2(6) . .
B6 C2 B3 116.7(5) . .
C1 C2 H2 121.8 . .
B7 C2 H2 118.9 . .
B11 C2 H2 117.7 . .
B6 C2 H2 116.4 . .
B3 C2 H2 116.4 . .
P1 C3 P2 103.9(3) . .
P1 C3 H3A 111.0 . .
P2 C3 H3A 111.0 . .
P1 C3 H3B 111.0 . .
P2 C3 H3B 111.0 . .
H3A C3 H3B 109.0 . .
C9 C4 C5 119.0(5) . .
C9 C4 P1 121.1(4) . .
C5 C4 P1 119.0(4) . .
C6 C5 C4 119.9(6) . .
C6 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
C5 C6 C7 120.9(6) . .
C5 C6 H6A 119.5 . .
C7 C6 H6A 119.5 . .
C6 C7 C8 119.6(6) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
C7 C8 C9 120.1(6) . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C8 C9 C4 120.5(5) . .
C8 C9 H9A 119.8 . .
C4 C9 H9A 119.8 . .
C11 C10 C15 120.0 . .
C11 C10 P1 118.8(6) . .
C15 C10 P1 121.2(6) . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C11A C10A C15A 120.0 . .
C11A C10A P1 121.8(5) . .
C15A C10A P1 117.7(5) . .
C12A C11A C10A 120.0 . .
C12A C11A H11B 120.0 . .
C10A C11A H11B 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A H12B 120.0 . .
C13A C12A H12B 120.0 . .
C12A C13A C14A 120.0 . .
C12A C13A H13A 120.0 . .
C14A C13A H13A 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A H14A 120.0 . .
C13A C14A H14A 120.0 . .
C14A C15A C10A 120.0 . .
C14A C15A H15A 120.0 . .
C10A C15A H15A 120.0 . .
C17 C16 C21 120.0 . .
C17 C16 P2 120.2(7) . .
C21 C16 P2 119.5(7) . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
C17A C16A C21A 120.0 . .
C17A C16A P2 123.7(7) . .
C21A C16A P2 115.8(7) . .
C16A C17A C18A 120.0 . .
C16A C17A H17A 120.0 . .
C18A C17A H17A 120.0 . .
C19A C18A C17A 120.0 . .
C19A C18A H18A 120.0 . .
C17A C18A H18A 120.0 . .
C20A C19A C18A 120.0 . .
C20A C19A H19A 120.0 . .
C18A C19A H19A 120.0 . .
C19A C20A C21A 120.0 . .
C19A C20A H20A 120.0 . .
C21A C20A H20A 120.0 . .
C20A C21A C16A 120.0 . .
C20A C21A H21A 120.0 . .
C16A C21A H21A 120.0 . .
C23 C22 C27 120.0 . .
C23 C22 P2 115.9(4) . .
C27 C22 P2 124.0(4) . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C22 120.0 . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
C23A C22A C27A 120.0 . .
C23A C22A P2 122.9(5) . .
C27A C22A P2 116.4(5) . .
C22A C23A C24A 120.0 . .
C22A C23A H23A 120.0 . .
C24A C23A H23A 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24A 120.0 . .
C23A C24A H24A 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25A 120.0 . .
C26A C25A H25A 120.0 . .
C25A C26A C27A 120.0 . .
C25A C26A H26A 120.0 . .
C27A C26A H26A 120.0 . .
C26A C27A C22A 120.0 . .
C26A C27A H27A 120.0 . .
C22A C27A H27A 120.0 . .
Cl2S C1S Cl1S 123.5(11) . .
Cl2S C1S H1S1 106.5 . .
Cl1S C1S H1S1 106.5 . .
Cl2S C1S H1S2 106.5 . .
Cl1S C1S H1S2 106.5 . .
H1S1 C1S H1S2 106.5 . .
C1S Cl1S C1S 54.4(10) . 4_556
C1S Cl2S Cl2S 66.5(8) . 4_556
C1S Cl2S C1S 55.4(10) . 4_556
Cl2S Cl2S C1S 50.0(5) 4_556 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.103(4) .
Pd1 P2 2.2258(17) .
Pd1 Cl1 2.3012(16) .
Pd1 Cl2 2.3878(17) .
Pd1 P1 2.9486(15) .
P1 N1 1.606(4) .
P1 C10 1.701(6) .
P1 C4 1.788(6) .
P1 C3 1.802(5) .
P1 C10A 1.872(6) .
P2 C16A 1.640(9) .
P2 C3 1.831(6) .
P2 C22A 1.831(6) .
P2 C22 1.853(6) .
P2 C16 1.968(8) .
N1 B3 1.437(8) .
B3 C1 1.751(9) .
B3 C2 1.774(9) .
B3 B7 1.779(10) .
B3 B8 1.786(10) .
B3 B4 1.803(9) .
B4 C1 1.681(9) .
B4 B8 1.769(10) .
B4 B5 1.777(10) .
B4 B9 1.778(10) .
B4 H4 1.1200 .
B5 C1 1.696(8) .
B5 B10 1.767(10) .
B5 B9 1.779(12) .
B5 B6 1.785(11) .
B5 H5 1.1200 .
B6 C2 1.718(9) .
B6 C1 1.725(9) .
B6 B11 1.772(12) .
B6 B10 1.776(13) .
B6 H6 1.1200 .
B7 C2 1.678(10) .
B7 B12 1.764(10) .
B7 B8 1.770(11) .
B7 B11 1.786(12) .
B7 H7 1.1200 .
B8 B9 1.782(10) .
B8 B12 1.787(11) .
B8 H8 1.1200 .
B9 B12 1.770(11) .
B9 B10 1.782(12) .
B9 H9 1.1200 .
B10 B11 1.773(10) .
B10 B12 1.782(13) .
B10 H10 1.1200 .
B11 C2 1.696(10) .
B11 B12 1.771(14) .
B11 H11 1.1200 .
B12 H12 1.1200 .
C1 C2 1.628(7) .
C1 H1 1.1200 .
C2 H2 1.1200 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C9 1.389(8) .
C4 C5 1.401(7) .
C5 C6 1.373(8) .
C5 H5A 0.9500 .
C6 C7 1.382(9) .
C6 H6A 0.9500 .
C7 C8 1.383(8) .
C7 H7A 0.9500 .
C8 C9 1.384(8) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 H15 0.9500 .
C10A C11A 1.3900 .
C10A C15A 1.3900 .
C11A C12A 1.3900 .
C11A H11B 0.9500 .
C12A C13A 1.3900 .
C12A H12B 0.9500 .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A C15A 1.3900 .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 H21 0.9500 .
C16A C17A 1.3900 .
C16A C21A 1.3900 .
C17A C18A 1.3900 .
C17A H17A 0.9500 .
C18A C19A 1.3900 .
C18A H18A 0.9500 .
C19A C20A 1.3900 .
C19A H19A 0.9500 .
C20A C21A 1.3900 .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 H27 0.9500 .
C22A C23A 1.3900 .
C22A C27A 1.3900 .
C23A C24A 1.3900 .
C23A H23A 0.9500 .
C24A C25A 1.3900 .
C24A H24A 0.9500 .
C25A C26A 1.3900 .
C25A H25A 0.9500 .
C26A C27A 1.3900 .
C26A H26A 0.9500 .
C27A H27A 0.9500 .
C1S Cl2S 1.518(14) .
C1S Cl1S 1.719(12) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
Cl1S C1S 1.719(12) 4_556
Cl2S Cl2S 1.773(11) 4_556
Cl2S C1S 1.816(16) 4_556
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_4
C10 P1 N1 B3 151.9(7) .
C4 P1 N1 B3 33.1(5) .
C3 P1 N1 B3 -90.3(5) .
C10A P1 N1 B3 151.0(6) .
Pd1 P1 N1 B3 -149.5(5) .
C10 P1 N1 Pd1 -58.6(6) .
C4 P1 N1 Pd1 -177.4(2) .
C3 P1 N1 Pd1 59.2(3) .
C10A P1 N1 Pd1 -59.5(5) .
P1 N1 B3 C1 161.0(4) .
Pd1 N1 B3 C1 16.6(7) .
P1 N1 B3 C2 -135.1(5) .
Pd1 N1 B3 C2 80.5(6) .
P1 N1 B3 B7 -67.7(8) .
Pd1 N1 B3 B7 147.9(5) .
P1 N1 B3 B8 12.2(9) .
Pd1 N1 B3 B8 -132.2(6) .
P1 N1 B3 B4 92.4(7) .
Pd1 N1 B3 B4 -52.0(8) .
N1 B3 B4 C1 104.4(7) .
C2 B3 B4 C1 -34.4(4) .
B7 B3 B4 C1 -92.2(5) .
B8 B3 B4 C1 -131.8(5) .
N1 B3 B4 B8 -123.8(7) .
C1 B3 B4 B8 131.8(5) .
C2 B3 B4 B8 97.3(5) .
B7 B3 B4 B8 39.5(5) .
N1 B3 B4 B5 136.0(6) .
C1 B3 B4 B5 31.6(5) .
C2 B3 B4 B5 -2.9(6) .
B7 B3 B4 B5 -60.7(6) .
B8 B3 B4 B5 -100.2(6) .
N1 B3 B4 B9 -159.7(6) .
C1 B3 B4 B9 95.9(6) .
C2 B3 B4 B9 61.4(6) .
B7 B3 B4 B9 3.6(7) .
B8 B3 B4 B9 -35.9(5) .
B8 B4 B5 C1 -96.1(5) .
B9 B4 B5 C1 -133.3(5) .
B3 B4 B5 C1 -32.1(4) .
C1 B4 B5 B10 95.9(5) .
B8 B4 B5 B10 -0.3(7) .
B9 B4 B5 B10 -37.5(5) .
B3 B4 B5 B10 63.7(7) .
C1 B4 B5 B9 133.3(5) .
B8 B4 B5 B9 37.2(5) .
B3 B4 B5 B9 101.2(5) .
C1 B4 B5 B6 32.3(5) .
B8 B4 B5 B6 -63.9(7) .
B9 B4 B5 B6 -101.1(6) .
B3 B4 B5 B6 0.1(7) .
C1 B5 B6 C2 34.5(5) .
B10 B5 B6 C2 -98.1(6) .
B4 B5 B6 C2 2.8(7) .
B9 B5 B6 C2 -60.8(6) .
B10 B5 B6 C1 -132.6(6) .
B4 B5 B6 C1 -31.7(5) .
B9 B5 B6 C1 -95.3(5) .
C1 B5 B6 B11 94.9(6) .
B10 B5 B6 B11 -37.8(5) .
B4 B5 B6 B11 63.2(7) .
B9 B5 B6 B11 -0.4(7) .
C1 B5 B6 B10 132.6(6) .
B4 B5 B6 B10 101.0(6) .
B9 B5 B6 B10 37.3(5) .
N1 B3 B7 C2 -103.4(7) .
C1 B3 B7 C2 35.2(4) .
B8 B3 B7 C2 132.3(5) .
B4 B3 B7 C2 92.9(5) .
N1 B3 B7 B12 160.2(6) .
C1 B3 B7 B12 -61.2(7) .
C2 B3 B7 B12 -96.4(6) .
B8 B3 B7 B12 35.9(6) .
B4 B3 B7 B12 -3.4(8) .
N1 B3 B7 B8 124.4(7) .
C1 B3 B7 B8 -97.0(5) .
C2 B3 B7 B8 -132.3(5) .
B4 B3 B7 B8 -39.3(5) .
N1 B3 B7 B11 -135.2(6) .
C1 B3 B7 B11 3.4(6) .
C2 B3 B7 B11 -31.8(5) .
B8 B3 B7 B11 100.4(6) .
B4 B3 B7 B11 61.1(7) .
C1 B4 B8 B7 1.8(6) .
B5 B4 B8 B7 63.1(6) .
B9 B4 B8 B7 100.2(6) .
B3 B4 B8 B7 -40.2(4) .
C1 B4 B8 B9 -98.4(5) .
B5 B4 B8 B9 -37.1(5) .
B3 B4 B8 B9 -140.4(6) .
C1 B4 B8 B3 42.0(4) .
B5 B4 B8 B3 103.3(5) .
B9 B4 B8 B3 140.4(6) .
C1 B4 B8 B12 -60.7(6) .
B5 B4 B8 B12 0.7(7) .
B9 B4 B8 B12 37.8(5) .
B3 B4 B8 B12 -102.6(6) .
C2 B7 B8 B4 -2.1(6) .
B12 B7 B8 B4 -100.3(6) .
B3 B7 B8 B4 40.6(4) .
B11 B7 B8 B4 -63.7(6) .
C2 B7 B8 B9 61.0(6) .
B12 B7 B8 B9 -37.3(5) .
B3 B7 B8 B9 103.7(6) .
B11 B7 B8 B9 -0.7(7) .
C2 B7 B8 B3 -42.7(5) .
B12 B7 B8 B3 -141.0(6) .
B11 B7 B8 B3 -104.4(6) .
C2 B7 B8 B12 98.2(6) .
B3 B7 B8 B12 141.0(6) .
B11 B7 B8 B12 36.6(6) .
N1 B3 B8 B4 113.5(7) .
C1 B3 B8 B4 -39.3(4) .
C2 B3 B8 B4 -95.5(5) .
B7 B3 B8 B4 -134.5(5) .
N1 B3 B8 B7 -112.0(7) .
C1 B3 B8 B7 95.2(5) .
C2 B3 B8 B7 39.0(4) .
B4 B3 B8 B7 134.5(5) .
N1 B3 B8 B9 149.5(6) .
C1 B3 B8 B9 -3.3(6) .
C2 B3 B8 B9 -59.5(6) .
B7 B3 B8 B9 -98.5(6) .
B4 B3 B8 B9 36.0(5) .
N1 B3 B8 B12 -147.0(6) .
C1 B3 B8 B12 60.2(6) .
C2 B3 B8 B12 4.0(6) .
B7 B3 B8 B12 -35.0(5) .
B4 B3 B8 B12 99.5(6) .
C1 B4 B9 B12 60.5(7) .
B8 B4 B9 B12 -38.3(6) .
B5 B4 B9 B12 100.4(7) .
B3 B4 B9 B12 -2.5(8) .
C1 B4 B9 B5 -39.9(4) .
B8 B4 B9 B5 -138.7(5) .
B3 B4 B9 B5 -102.9(5) .
C1 B4 B9 B8 98.8(5) .
B5 B4 B9 B8 138.7(5) .
B3 B4 B9 B8 35.8(5) .
C1 B4 B9 B10 -3.0(6) .
B8 B4 B9 B10 -101.8(6) .
B5 B4 B9 B10 36.9(5) .
B3 B4 B9 B10 -66.0(6) .
C1 B5 B9 B12 -61.2(6) .
B10 B5 B9 B12 37.9(5) .
B4 B5 B9 B12 -100.5(5) .
B6 B5 B9 B12 0.7(6) .
C1 B5 B9 B4 39.3(4) .
B10 B5 B9 B4 138.4(5) .
B6 B5 B9 B4 101.2(5) .
C1 B5 B9 B8 2.6(6) .
B10 B5 B9 B8 101.6(6) .
B4 B5 B9 B8 -36.7(5) .
B6 B5 B9 B8 64.4(6) .
C1 B5 B9 B10 -99.0(5) .
B4 B5 B9 B10 -138.4(5) .
B6 B5 B9 B10 -37.2(5) .
B4 B8 B9 B12 137.2(6) .
B7 B8 B9 B12 37.3(6) .
B3 B8 B9 B12 100.8(6) .
B7 B8 B9 B4 -99.9(6) .
B3 B8 B9 B4 -36.4(5) .
B12 B8 B9 B4 -137.2(6) .
B4 B8 B9 B5 36.9(5) .
B7 B8 B9 B5 -63.1(6) .
B3 B8 B9 B5 0.5(7) .
B12 B8 B9 B5 -100.3(6) .
B4 B8 B9 B10 99.9(6) .
B7 B8 B9 B10 0.0(7) .
B3 B8 B9 B10 63.6(7) .
B12 B8 B9 B10 -37.3(6) .
C1 B5 B10 B11 -2.9(8) .
B4 B5 B10 B11 -63.3(8) .
B9 B5 B10 B11 -100.6(7) .
B6 B5 B10 B11 37.9(6) .
C1 B5 B10 B6 -40.8(5) .
B4 B5 B10 B6 -101.2(6) .
B9 B5 B10 B6 -138.6(5) .
C1 B5 B10 B12 60.2(7) .
B4 B5 B10 B12 -0.2(7) .
B9 B5 B10 B12 -37.6(5) .
B6 B5 B10 B12 101.0(6) .
C1 B5 B10 B9 97.7(6) .
B4 B5 B10 B9 37.3(5) .
B6 B5 B10 B9 138.6(5) .
C2 B6 B10 B5 97.8(5) .
C1 B6 B10 B5 39.7(4) .
B11 B6 B10 B5 137.5(6) .
C2 B6 B10 B11 -39.7(5) .
C1 B6 B10 B11 -97.8(6) .
B5 B6 B10 B11 -137.5(6) .
C2 B6 B10 B12 -2.6(7) .
C1 B6 B10 B12 -60.7(6) .
B11 B6 B10 B12 37.1(5) .
B5 B6 B10 B12 -100.4(6) .
C2 B6 B10 B9 60.5(6) .
C1 B6 B10 B9 2.4(7) .
B11 B6 B10 B9 100.2(6) .
B5 B6 B10 B9 -37.3(5) .
B12 B9 B10 B5 -137.6(6) .
B4 B9 B10 B5 -37.1(5) .
B8 B9 B10 B5 -100.2(6) .
B12 B9 B10 B11 -36.7(6) .
B4 B9 B10 B11 63.8(7) .
B5 B9 B10 B11 100.9(6) .
B8 B9 B10 B11 0.7(8) .
B12 B9 B10 B6 -100.1(6) .
B4 B9 B10 B6 0.3(7) .
B5 B9 B10 B6 37.5(5) .
B8 B9 B10 B6 -62.8(7) .
B4 B9 B10 B12 100.4(6) .
B5 B9 B10 B12 137.6(6) .
B8 B9 B10 B12 37.4(5) .
C1 B6 B11 C2 -35.6(5) .
B10 B6 B11 C2 -133.0(6) .
B5 B6 B11 C2 -95.5(5) .
C2 B6 B11 B12 95.5(6) .
C1 B6 B11 B12 59.9(6) .
B10 B6 B11 B12 -37.5(5) .
B5 B6 B11 B12 0.0(7) .
C2 B6 B11 B10 133.0(6) .
C1 B6 B11 B10 97.5(6) .
B5 B6 B11 B10 37.6(5) .
C2 B6 B11 B7 32.6(5) .
C1 B6 B11 B7 -2.9(7) .
B10 B6 B11 B7 -100.4(6) .
B5 B6 B11 B7 -62.8(7) .
B5 B10 B11 C2 2.4(9) .
B6 B10 B11 C2 40.6(5) .
B12 B10 B11 C2 -97.8(6) .
B9 B10 B11 C2 -61.2(8) .
B5 B10 B11 B12 100.1(7) .
B6 B10 B11 B12 138.3(6) .
B9 B10 B11 B12 36.6(6) .
B5 B10 B11 B6 -38.2(6) .
B12 B10 B11 B6 -138.3(6) .
B9 B10 B11 B6 -101.8(6) .
B5 B10 B11 B7 62.5(8) .
B6 B10 B11 B7 100.7(6) .
B12 B10 B11 B7 -37.7(6) .
B9 B10 B11 B7 -1.1(8) .
B12 B7 B11 C2 134.8(6) .
B8 B7 B11 C2 97.8(6) .
B3 B7 B11 C2 33.0(5) .
C2 B7 B11 B12 -134.8(6) .
B8 B7 B11 B12 -37.0(5) .
B3 B7 B11 B12 -101.8(6) .
C2 B7 B11 B6 -33.3(5) .
B12 B7 B11 B6 101.4(6) .
B8 B7 B11 B6 64.5(7) .
B3 B7 B11 B6 -0.4(8) .
C2 B7 B11 B10 -96.7(6) .
B12 B7 B11 B10 38.1(6) .
B8 B7 B11 B10 1.1(8) .
B3 B7 B11 B10 -63.7(7) .
C2 B7 B12 B9 -62.8(7) .
B8 B7 B12 B9 37.7(6) .
B3 B7 B12 B9 2.0(9) .
B11 B7 B12 B9 -101.6(7) .
C2 B7 B12 B11 38.8(5) .
B8 B7 B12 B11 139.4(6) .
B3 B7 B12 B11 103.6(6) .
C2 B7 B12 B10 0.8(7) .
B8 B7 B12 B10 101.4(6) .
B3 B7 B12 B10 65.6(7) .
B11 B7 B12 B10 -38.0(5) .
C2 B7 B12 B8 -100.6(6) .
B3 B7 B12 B8 -35.7(6) .
B11 B7 B12 B8 -139.4(6) .
B4 B9 B12 B7 0.3(9) .
B5 B9 B12 B7 63.5(7) .
B8 B9 B12 B7 -37.6(6) .
B10 B9 B12 B7 101.0(7) .
B4 B9 B12 B11 -63.8(7) .
B5 B9 B12 B11 -0.7(7) .
B8 B9 B12 B11 -101.8(6) .
B10 B9 B12 B11 36.9(5) .
B4 B9 B12 B10 -100.7(6) .
B5 B9 B12 B10 -37.5(5) .
B8 B9 B12 B10 -138.6(6) .
B4 B9 B12 B8 37.9(5) .
B5 B9 B12 B8 101.1(6) .
B10 B9 B12 B8 138.6(6) .
C2 B11 B12 B7 -38.1(5) .
B6 B11 B12 B7 -100.0(6) .
B10 B11 B12 B7 -137.4(6) .
C2 B11 B12 B9 62.3(6) .
B6 B11 B12 B9 0.4(7) .
B10 B11 B12 B9 -37.0(5) .
B7 B11 B12 B9 100.4(6) .
C2 B11 B12 B10 99.3(6) .
B6 B11 B12 B10 37.4(5) .
B7 B11 B12 B10 137.4(6) .
C2 B11 B12 B8 -1.6(7) .
B6 B11 B12 B8 -63.5(7) .
B10 B11 B12 B8 -100.9(6) .
B7 B11 B12 B8 36.5(5) .
B5 B10 B12 B7 -62.7(7) .
B11 B10 B12 B7 38.3(5) .
B6 B10 B12 B7 1.2(7) .
B9 B10 B12 B7 -100.5(6) .
B5 B10 B12 B9 37.8(5) .
B11 B10 B12 B9 138.8(6) .
B6 B10 B12 B9 101.7(6) .
B5 B10 B12 B11 -101.0(6) .
B6 B10 B12 B11 -37.2(5) .
B9 B10 B12 B11 -138.8(6) .
B5 B10 B12 B8 0.7(7) .
B11 B10 B12 B8 101.7(6) .
B6 B10 B12 B8 64.5(7) .
B9 B10 B12 B8 -37.2(5) .
B4 B8 B12 B7 99.7(6) .
B9 B8 B12 B7 137.7(6) .
B3 B8 B12 B7 35.2(5) .
B4 B8 B12 B9 -38.1(5) .
B7 B8 B12 B9 -137.7(6) .
B3 B8 B12 B9 -102.5(6) .
B4 B8 B12 B11 62.8(6) .
B7 B8 B12 B11 -36.9(5) .
B9 B8 B12 B11 100.8(7) .
B3 B8 B12 B11 -1.7(7) .
B4 B8 B12 B10 -0.8(7) .
B7 B8 B12 B10 -100.5(7) .
B9 B8 B12 B10 37.2(5) .
B3 B8 B12 B10 -65.3(6) .
B8 B4 C1 C2 -0.8(6) .
B5 B4 C1 C2 -103.9(5) .
B9 B4 C1 C2 -63.3(6) .
B3 B4 C1 C2 41.0(4) .
B8 B4 C1 B5 103.1(5) .
B9 B4 C1 B5 40.6(5) .
B3 B4 C1 B5 144.9(5) .
B8 B4 C1 B6 67.4(6) .
B5 B4 C1 B6 -35.7(5) .
B9 B4 C1 B6 4.9(7) .
B3 B4 C1 B6 109.3(5) .
B8 B4 C1 B3 -41.8(4) .
B5 B4 C1 B3 -144.9(5) .
B9 B4 C1 B3 -104.3(5) .
B10 B5 C1 C2 2.4(7) .
B4 B5 C1 C2 105.3(6) .
B9 B5 C1 C2 64.8(6) .
B6 B5 C1 C2 -38.7(6) .
B10 B5 C1 B4 -102.8(6) .
B9 B5 C1 B4 -40.4(5) .
B6 B5 C1 B4 -144.0(6) .
B10 B5 C1 B6 41.2(6) .
B4 B5 C1 B6 144.0(6) .
B9 B5 C1 B6 103.5(6) .
B10 B5 C1 B3 -67.6(7) .
B4 B5 C1 B3 35.2(5) .
B9 B5 C1 B3 -5.2(6) .
B6 B5 C1 B3 -108.8(6) .
B11 B6 C1 C2 36.4(5) .
B10 B6 C1 C2 98.1(6) .
B5 B6 C1 C2 138.6(6) .
C2 B6 C1 B4 -102.7(6) .
B11 B6 C1 B4 -66.4(6) .
B10 B6 C1 B4 -4.7(7) .
B5 B6 C1 B4 35.9(5) .
C2 B6 C1 B5 -138.6(6) .
B11 B6 C1 B5 -102.3(6) .
B10 B6 C1 B5 -40.6(5) .
C2 B6 C1 B3 -30.6(5) .
B11 B6 C1 B3 5.7(7) .
B10 B6 C1 B3 67.4(6) .
B5 B6 C1 B3 108.0(6) .
N1 B3 C1 C2 105.8(6) .
B7 B3 C1 C2 -35.9(4) .
B8 B3 C1 C2 -96.6(5) .
B4 B3 C1 C2 -137.3(5) .
N1 B3 C1 B4 -116.9(6) .
C2 B3 C1 B4 137.3(5) .
B7 B3 C1 B4 101.4(5) .
B8 B3 C1 B4 40.7(4) .
N1 B3 C1 B5 -152.2(5) .
C2 B3 C1 B5 102.0(5) .
B7 B3 C1 B5 66.1(6) .
B8 B3 C1 B5 5.4(6) .
B4 B3 C1 B5 -35.3(5) .
N1 B3 C1 B6 136.0(6) .
C2 B3 C1 B6 30.1(5) .
B7 B3 C1 B6 -5.8(7) .
B8 B3 C1 B6 -66.5(6) .
B4 B3 C1 B6 -107.1(6) .
B4 C1 C2 B7 -0.5(6) .
B5 C1 C2 B7 -69.7(6) .
B6 C1 C2 B7 -109.0(6) .
B3 C1 C2 B7 40.6(5) .
B4 C1 C2 B11 68.2(7) .
B5 C1 C2 B11 -1.0(8) .
B6 C1 C2 B11 -40.3(6) .
B3 C1 C2 B11 109.3(6) .
B4 C1 C2 B6 108.5(6) .
B5 C1 C2 B6 39.3(6) .
B3 C1 C2 B6 149.6(6) .
B4 C1 C2 B3 -41.1(4) .
B5 C1 C2 B3 -110.3(6) .
B6 C1 C2 B3 -149.6(6) .
B12 B7 C2 C1 64.9(6) .
B8 B7 C2 C1 1.6(6) .
B3 B7 C2 C1 -40.5(4) .
B11 B7 C2 C1 104.4(5) .
B12 B7 C2 B11 -39.4(5) .
B8 B7 C2 B11 -102.7(5) .
B3 B7 C2 B11 -144.8(5) .
B12 B7 C2 B6 -2.7(7) .
B8 B7 C2 B6 -66.0(6) .
B3 B7 C2 B6 -108.1(5) .
B11 B7 C2 B6 36.8(5) .
B12 B7 C2 B3 105.4(5) .
B8 B7 C2 B3 42.1(4) .
B11 B7 C2 B3 144.8(5) .
B12 B11 C2 C1 -63.4(7) .
B6 B11 C2 C1 40.0(6) .
B10 B11 C2 C1 -0.9(8) .
B7 B11 C2 C1 -102.4(6) .
B12 B11 C2 B7 39.0(5) .
B6 B11 C2 B7 142.5(6) .
B10 B11 C2 B7 101.5(7) .
B12 B11 C2 B6 -103.4(6) .
B10 B11 C2 B6 -40.9(6) .
B7 B11 C2 B6 -142.5(6) .
B12 B11 C2 B3 4.5(7) .
B6 B11 C2 B3 108.0(6) .
B10 B11 C2 B3 67.0(7) .
B7 B11 C2 B3 -34.5(5) .
B11 B6 C2 C1 -137.2(6) .
B10 B6 C2 C1 -96.5(6) .
B5 B6 C2 C1 -35.1(5) .
C1 B6 C2 B7 99.9(6) .
B11 B6 C2 B7 -37.3(6) .
B10 B6 C2 B7 3.4(7) .
B5 B6 C2 B7 64.8(7) .
C1 B6 C2 B11 137.2(6) .
B10 B6 C2 B11 40.7(5) .
B5 B6 C2 B11 102.1(7) .
C1 B6 C2 B3 30.0(5) .
B11 B6 C2 B3 -107.2(6) .
B10 B6 C2 B3 -66.5(6) .
B5 B6 C2 B3 -5.1(8) .
N1 B3 C2 C1 -108.1(6) .
B7 B3 C2 C1 136.1(5) .
B8 B3 C2 C1 95.4(5) .
B4 B3 C2 C1 35.1(4) .
N1 B3 C2 B7 115.8(6) .
C1 B3 C2 B7 -136.1(5) .
B8 B3 C2 B7 -40.7(4) .
B4 B3 C2 B7 -101.0(5) .
N1 B3 C2 B11 151.0(5) .
C1 B3 C2 B11 -100.9(6) .
B7 B3 C2 B11 35.2(5) .
B8 B3 C2 B11 -5.5(6) .
B4 B3 C2 B11 -65.8(6) .
N1 B3 C2 B6 -138.1(6) .
C1 B3 C2 B6 -30.0(5) .
B7 B3 C2 B6 106.1(6) .
B8 B3 C2 B6 65.4(6) .
B4 B3 C2 B6 5.1(7) .
N1 P1 C3 P2 -50.9(3) .
C10 P1 C3 P2 71.1(5) .
C4 P1 C3 P2 179.8(3) .
C10A P1 C3 P2 63.1(5) .
Pd1 P1 C3 P2 -14.1(2) .
C16A P2 C3 P1 -105.9(5) .
C22A P2 C3 P1 155.2(3) .
C22 P2 C3 P1 132.7(4) .
C16 P2 C3 P1 -102.0(4) .
Pd1 P2 C3 P1 19.3(3) .
N1 P1 C4 C9 -124.2(5) .
C10 P1 C4 C9 110.6(6) .
C3 P1 C4 C9 -2.4(6) .
C10A P1 C4 C9 118.2(6) .
Pd1 P1 C4 C9 -130.1(6) .
N1 P1 C4 C5 66.3(6) .
C10 P1 C4 C5 -58.9(6) .
C3 P1 C4 C5 -171.9(5) .
C10A P1 C4 C5 -51.3(6) .
Pd1 P1 C4 C5 60.3(9) .
C9 C4 C5 C6 0.3(10) .
P1 C4 C5 C6 170.1(6) .
C4 C5 C6 C7 -0.6(12) .
C5 C6 C7 C8 -0.1(13) .
C6 C7 C8 C9 1.0(12) .
C7 C8 C9 C4 -1.3(11) .
C5 C4 C9 C8 0.6(10) .
P1 C4 C9 C8 -169.0(5) .
N1 P1 C10 C11 164.0(5) .
C4 P1 C10 C11 -67.4(7) .
C3 P1 C10 C11 47.0(8) .
Pd1 P1 C10 C11 127.8(6) .
N1 P1 C10 C15 -16.5(8) .
C4 P1 C10 C15 112.2(6) .
C3 P1 C10 C15 -133.5(5) .
Pd1 P1 C10 C15 -52.6(6) .
C15 C10 C11 C12 0.0 .
P1 C10 C11 C12 179.6(10) .
C10 C11 C12 C13 0.0 .
C11 C12 C13 C14 0.0 .
C12 C13 C14 C15 0.0 .
C13 C14 C15 C10 0.0 .
C11 C10 C15 C14 0.0 .
P1 C10 C15 C14 -179.6(10) .
N1 P1 C10A C11A 156.3(6) .
C4 P1 C10A C11A -77.1(7) .
C3 P1 C10A C11A 41.7(8) .
Pd1 P1 C10A C11A 119.3(7) .
N1 P1 C10A C15A -31.9(6) .
C4 P1 C10A C15A 94.7(5) .
C3 P1 C10A C15A -146.5(4) .
Pd1 P1 C10A C15A -68.9(5) .
C15A C10A C11A C12A 0.0 .
P1 C10A C11A C12A 171.6(9) .
C10A C11A C12A C13A 0.0 .
C11A C12A C13A C14A 0.0 .
C12A C13A C14A C15A 0.0 .
C13A C14A C15A C10A 0.0 .
C11A C10A C15A C14A 0.0 .
P1 C10A C15A C14A -171.9(9) .
C21 C16 C17 C18 0.0 .
P2 C16 C17 C18 -173.3(8) .
C16 C17 C18 C19 0.0 .
C17 C18 C19 C20 0.0 .
C18 C19 C20 C21 0.0 .
C19 C20 C21 C16 0.0 .
C17 C16 C21 C20 0.0 .
P2 C16 C21 C20 173.3(8) .
C3 P2 C16A C17A 101.0(7) .
C22A P2 C16A C17A -148.1(8) .
Pd1 P2 C16A C17A -17.2(9) .
C3 P2 C16A C21A -70.6(8) .
C22A P2 C16A C21A 40.3(8) .
Pd1 P2 C16A C21A 171.2(6) .
C21A C16A C17A C18A 0.0 .
P2 C16A C17A C18A -171.2(10) .
C16A C17A C18A C19A 0.0 .
C17A C18A C19A C20A 0.0 .
C18A C19A C20A C21A 0.0 .
C19A C20A C21A C16A 0.0 .
C17A C16A C21A C20A 0.0 .
P2 C16A C21A C20A 171.9(9) .
C3 P2 C22 C23 175.4(4) .
C16 P2 C22 C23 63.8(7) .
Pd1 P2 C22 C23 -72.4(4) .
C3 P2 C22 C27 -0.7(5) .
C16 P2 C22 C27 -112.3(6) .
Pd1 P2 C22 C27 111.5(4) .
C27 C22 C23 C24 0.0 .
P2 C22 C23 C24 -176.3(6) .
C22 C23 C24 C25 0.0 .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C27 0.0 .
C25 C26 C27 C22 0.0 .
C23 C22 C27 C26 0.0 .
P2 C22 C27 C26 176.0(6) .
C16A P2 C22A C23A 29.5(7) .
C3 P2 C22A C23A 139.5(5) .
Pd1 P2 C22A C23A -95.2(5) .
C16A P2 C22A C27A -159.9(6) .
C3 P2 C22A C27A -49.9(5) .
Pd1 P2 C22A C27A 75.4(5) .
C27A C22A C23A C24A 0.0 .
P2 C22A C23A C24A 170.3(6) .
C22A C23A C24A C25A 0.0 .
C23A C24A C25A C26A 0.0 .
C24A C25A C26A C27A 0.0 .
C25A C26A C27A C22A 0.0 .
C23A C22A C27A C26A 0.0 .
P2 C22A C27A C26A -170.9(6) .
Cl2S C1S Cl1S C1S -40.9(8) 4_556
Cl1S C1S Cl2S Cl2S 94.3(12) 4_556
Cl1S C1S Cl2S C1S 37.7(7) 4_556
