#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303719.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_4303719
loop_
_publ_author_name
'Riccardo Peloso'
'Roberto Pattacini'
'Catherine S. J. Cazin'
'Pierre Braunstein'
_publ_contact_author_address
;Laboratoire de Chimie de Coordination
UMR 7177 CNRS
Université Louis Pasteur
Institut Le Bel 
4, rue Blaise Pascal 
F-67070 STRASBOURG 
FRANCE 
;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_name        'Dr. Pierre Braunstein'
_publ_section_title
;
Structure and Reactivity of New Iridium Complexes with
Bis(Oxazoline)-Phosphonito Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11415
_journal_page_last               11424
_journal_paper_doi               10.1021/ic901579u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C32 H12 B F24, C22 H33 Cl N2 O4 P Pd, C H Cl3'
_chemical_formula_sum            'C55 H46 B Cl4 F24 N2 O4 P Pd'
_chemical_formula_weight         1544.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0888(3)
_cell_length_b                   18.4791(3)
_cell_length_c                   36.2002(7)
_cell_measurement_reflns_used    38185
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     12567.7(4)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38471
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         14298
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2241
_reflns_number_gt                8344
_reflns_number_total             14298
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic901579u_si_002_4.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4303719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0831(2) 0.0872(2) 0.65130(14) 0.0307(11) Uani 1 1 d . . .
C2 C 0.0711(3) 0.0207(3) 0.66658(16) 0.0384(12) Uani 1 1 d . . .
H2 H 0.0950 -0.0211 0.6599 0.046 Uiso 1 1 calc R . .
C3 C 0.0243(3) 0.0150(3) 0.69157(16) 0.0412(13) Uani 1 1 d . . .
H3 H 0.0167 -0.0307 0.7022 0.049 Uiso 1 1 calc R . .
C4 C -0.0110(3) 0.0748(3) 0.70111(16) 0.0424(13) Uani 1 1 d . . .
H4 H -0.0437 0.0702 0.7180 0.051 Uiso 1 1 calc R . .
C5 C 0.0008(3) 0.1416(3) 0.6863(2) 0.0538(16) Uani 1 1 d . . .
H5 H -0.0236 0.1831 0.6929 0.065 Uiso 1 1 calc R . .
C6 C 0.0482(3) 0.1478(3) 0.66176(18) 0.0481(15) Uani 1 1 d . . .
H6 H 0.0570 0.1940 0.6519 0.058 Uiso 1 1 calc R . .
C7 C 0.2461(3) -0.0044(3) 0.62918(15) 0.0359(12) Uani 1 1 d . . .
C8 C 0.2363(3) -0.0846(3) 0.6359(2) 0.0548(17) Uani 1 1 d . . .
H8A H 0.2115 -0.0909 0.6572 0.082 Uiso 1 1 calc R . .
H8B H 0.2830 -0.1081 0.6414 0.082 Uiso 1 1 calc R . .
H8C H 0.2081 -0.1064 0.6134 0.082 Uiso 1 1 calc R . .
C9 C 0.2946(3) 0.0098(3) 0.60115(18) 0.0483(15) Uani 1 1 d . . .
H9A H 0.2771 -0.0167 0.5779 0.072 Uiso 1 1 calc R . .
H9B H 0.3429 -0.0066 0.6116 0.072 Uiso 1 1 calc R . .
H9C H 0.2953 0.0617 0.5958 0.072 Uiso 1 1 calc R . .
C10 C 0.2721(3) 0.0360(3) 0.66524(15) 0.0364(12) Uani 1 1 d . . .
C11 C 0.3246(4) 0.0467(3) 0.72463(19) 0.0635(18) Uani 1 1 d . . .
H11A H 0.3770 0.0511 0.7282 0.076 Uiso 1 1 calc R . .
H11B H 0.3111 0.0308 0.7485 0.076 Uiso 1 1 calc R . .
C12 C 0.2891(3) 0.1187(3) 0.71190(15) 0.0415(13) Uani 1 1 d . . .
C13 C 0.2202(3) 0.1264(4) 0.72812(18) 0.0614(17) Uani 1 1 d . . .
H13A H 0.1926 0.1676 0.7162 0.092 Uiso 1 1 calc R . .
H13B H 0.2322 0.1346 0.7553 0.092 Uiso 1 1 calc R . .
H13C H 0.1919 0.0821 0.7232 0.092 Uiso 1 1 calc R . .
C14 C 0.3376(4) 0.1836(4) 0.7219(2) 0.072(2) Uani 1 1 d . . .
H14A H 0.3814 0.1768 0.7117 0.107 Uiso 1 1 calc R . .
H14B H 0.3494 0.1885 0.7492 0.107 Uiso 1 1 calc R . .
H14C H 0.3133 0.2275 0.7111 0.107 Uiso 1 1 calc R . .
C15 C 0.1023(3) 0.1482(3) 0.54769(15) 0.0400(12) Uani 1 1 d . . .
C16 C 0.1618(3) 0.1120(3) 0.53198(17) 0.0543(16) Uani 1 1 d . . .
H16A H 0.2067 0.1181 0.5496 0.081 Uiso 1 1 calc R . .
H16B H 0.1658 0.1341 0.5078 0.081 Uiso 1 1 calc R . .
H16C H 0.1514 0.0603 0.5284 0.081 Uiso 1 1 calc R . .
C17 C 0.0322(3) 0.1465(3) 0.52011(17) 0.0537(16) Uani 1 1 d . . .
H17A H 0.0202 0.0963 0.5128 0.081 Uiso 1 1 calc R . .
H17B H 0.0368 0.1749 0.4978 0.081 Uiso 1 1 calc R . .
H17C H -0.0056 0.1672 0.5320 0.081 Uiso 1 1 calc R . .
C18 C 0.1239(3) 0.2248(3) 0.56023(15) 0.0351(12) Uani 1 1 d . . .
C19 C 0.1122(3) 0.3449(3) 0.55895(18) 0.0486(15) Uani 1 1 d . . .
H19A H 0.0767 0.3617 0.5739 0.058 Uiso 1 1 calc R . .
H19B H 0.1195 0.3833 0.5409 0.058 Uiso 1 1 calc R . .
C20 C 0.1825(3) 0.3248(3) 0.58435(17) 0.0401(13) Uani 1 1 d . . .
C21 C 0.1916(3) 0.3613(3) 0.62238(18) 0.0507(15) Uani 1 1 d . . .
H21A H 0.1543 0.3446 0.6358 0.076 Uiso 1 1 calc R . .
H21B H 0.1881 0.4139 0.6190 0.076 Uiso 1 1 calc R . .
H21C H 0.2384 0.3491 0.6370 0.076 Uiso 1 1 calc R . .
C22 C 0.2445(3) 0.3401(3) 0.5641(2) 0.0564(17) Uani 1 1 d . . .
H22A H 0.2874 0.3159 0.5773 0.085 Uiso 1 1 calc R . .
H22B H 0.2529 0.3924 0.5637 0.085 Uiso 1 1 calc R . .
H22C H 0.2331 0.3219 0.5383 0.085 Uiso 1 1 calc R . .
C23 C 0.6739(2) 0.1582(3) 0.65153(14) 0.0309(11) Uani 1 1 d . . .
C24 C 0.6332(3) 0.0971(2) 0.65667(15) 0.0335(11) Uani 1 1 d . . .
H24 H 0.6498 0.0506 0.6510 0.040 Uiso 1 1 calc R . .
C25 C 0.5688(3) 0.1025(3) 0.67000(15) 0.0379(12) Uani 1 1 d . . .
C26 C 0.5430(3) 0.1696(3) 0.67908(16) 0.0391(12) Uani 1 1 d . . .
H26 H 0.4994 0.1733 0.6881 0.047 Uiso 1 1 calc R . .
C27 C 0.5823(3) 0.2298(3) 0.67455(15) 0.0352(11) Uani 1 1 d . . .
C28 C 0.6458(3) 0.2245(3) 0.66099(15) 0.0327(11) Uani 1 1 d . . .
H28 H 0.6713 0.2676 0.6580 0.039 Uiso 1 1 calc R . .
C29 C 0.5279(3) 0.0351(4) 0.6754(2) 0.0565(17) Uani 1 1 d . . .
C30 C 0.5574(3) 0.3026(3) 0.6843(2) 0.0520(16) Uani 1 1 d . . .
C31 C 0.7095(3) 0.1717(2) 0.58690(15) 0.0320(11) Uani 1 1 d . . .
C32 C 0.6769(3) 0.1160(3) 0.56339(14) 0.0342(11) Uani 1 1 d . . .
H32 H 0.6786 0.0681 0.5730 0.041 Uiso 1 1 calc R . .
C33 C 0.6426(3) 0.1280(3) 0.52706(15) 0.0362(12) Uani 1 1 d . . .
C34 C 0.6408(3) 0.1971(3) 0.51130(16) 0.0390(12) Uani 1 1 d . . .
H34 H 0.6190 0.2053 0.4860 0.047 Uiso 1 1 calc R . .
C35 C 0.6718(2) 0.2531(3) 0.53374(15) 0.0335(11) Uani 1 1 d . . .
C36 C 0.7057(2) 0.2405(3) 0.57047(14) 0.0307(11) Uani 1 1 d . . .
H36 H 0.7272 0.2801 0.5850 0.037 Uiso 1 1 calc R . .
C37 C 0.6098(3) 0.0668(3) 0.50264(19) 0.0551(16) Uani 1 1 d . . .
C38 C 0.6691(3) 0.3287(3) 0.51906(18) 0.0431(13) Uani 1 1 d . . .
C39 C 0.8035(2) 0.2172(2) 0.64767(14) 0.0301(11) Uani 1 1 d . . .
C40 C 0.8525(2) 0.2422(2) 0.62584(15) 0.0319(11) Uani 1 1 d . . .
H40 H 0.8493 0.2248 0.6009 0.038 Uiso 1 1 calc R . .
C41 C 0.9056(2) 0.2920(3) 0.63971(16) 0.0355(12) Uani 1 1 d . . .
C42 C 0.9128(3) 0.3185(3) 0.67603(16) 0.0354(12) Uani 1 1 d . . .
H42 H 0.9487 0.3528 0.6852 0.043 Uiso 1 1 calc R . .
C43 C 0.8668(3) 0.2938(3) 0.69836(15) 0.0334(11) Uani 1 1 d . . .
C44 C 0.8133(2) 0.2447(2) 0.68434(14) 0.0312(11) Uani 1 1 d . . .
H44 H 0.7819 0.2292 0.7004 0.037 Uiso 1 1 calc R . .
C45 C 0.9543(3) 0.3195(3) 0.61493(18) 0.0439(14) Uani 1 1 d . . .
C46 C 0.8751(3) 0.3193(3) 0.73814(18) 0.0445(14) Uani 1 1 d . . .
C47 C 0.7871(2) 0.0790(2) 0.63579(14) 0.0292(10) Uani 1 1 d . . .
C48 C 0.8248(2) 0.0540(3) 0.60841(15) 0.0324(11) Uani 1 1 d . . .
H48 H 0.8226 0.0813 0.5860 0.039 Uiso 1 1 calc R . .
C49 C 0.8651(2) -0.0086(2) 0.61259(15) 0.0328(11) Uani 1 1 d . . .
C50 C 0.8691(2) -0.0503(3) 0.64493(15) 0.0332(11) Uani 1 1 d . . .
H50 H 0.8958 -0.0940 0.6478 0.040 Uiso 1 1 calc R . .
C51 C 0.8332(2) -0.0267(2) 0.67272(14) 0.0312(11) Uani 1 1 d . A .
C52 C 0.7936(2) 0.0369(2) 0.66845(14) 0.0317(11) Uani 1 1 d . . .
H52 H 0.7704 0.0523 0.6882 0.038 Uiso 1 1 calc R . .
C53 C 0.9056(3) -0.0301(3) 0.58300(17) 0.0418(13) Uani 1 1 d . . .
C54 C 0.8376(3) -0.0680(3) 0.70750(16) 0.0387(12) Uani 1 1 d . . .
C55 C 0.4366(3) 0.1661(4) 0.57468(19) 0.0585(17) Uani 1 1 d . . .
H55 H 0.4231 0.1711 0.6000 0.070 Uiso 1 1 calc R . .
N1 N 0.2680(2) 0.1049(2) 0.67011(12) 0.0314(9) Uani 1 1 d . . .
N2 N 0.1732(2) 0.2434(2) 0.58741(12) 0.0334(10) Uani 1 1 d . . .
O1 O 0.17349(17) 0.02030(16) 0.61347(10) 0.0345(8) Uani 1 1 d . . .
O2 O 0.2988(2) -0.0043(2) 0.69474(12) 0.0528(10) Uani 1 1 d . . .
O3 O 0.08598(17) 0.11025(18) 0.58079(10) 0.0357(8) Uani 1 1 d . . .
O4 O 0.08945(18) 0.27725(19) 0.53945(11) 0.0453(9) Uani 1 1 d . . .
F1 F 0.5474(3) -0.0213(2) 0.6607(2) 0.152(3) Uani 1 1 d . . .
F2 F 0.5279(3) 0.0228(3) 0.71215(14) 0.1104(19) Uani 1 1 d . . .
F3 F 0.45803(19) 0.0425(2) 0.66267(13) 0.0857(14) Uani 1 1 d . . .
F4 F 0.6085(2) 0.34468(19) 0.70051(14) 0.0792(13) Uani 1 1 d . . .
F5 F 0.5287(3) 0.3399(2) 0.65405(15) 0.112(2) Uani 1 1 d . . .
F6 F 0.5091(3) 0.3012(2) 0.70574(18) 0.118(2) Uani 1 1 d . . .
F7 F 0.5937(2) 0.01122(18) 0.52231(11) 0.0723(11) Uani 1 1 d . . .
F8 F 0.5458(2) 0.0851(2) 0.48244(13) 0.0896(14) Uani 1 1 d . . .
F9 F 0.6469(3) 0.0463(3) 0.47896(17) 0.142(3) Uani 1 1 d . . .
F10 F 0.73015(17) 0.36478(17) 0.52988(11) 0.0606(10) Uani 1 1 d . . .
F11 F 0.6542(2) 0.33290(18) 0.48173(11) 0.0663(11) Uani 1 1 d . . .
F12 F 0.61917(18) 0.36876(17) 0.53167(11) 0.0613(10) Uani 1 1 d . . .
F13 F 1.02116(18) 0.3281(2) 0.63336(12) 0.0675(11) Uani 1 1 d . . .
F14 F 0.9602(2) 0.2740(2) 0.58683(12) 0.0780(13) Uani 1 1 d . . .
F15 F 0.9351(2) 0.3828(2) 0.59999(14) 0.0908(15) Uani 1 1 d . . .
F16 F 0.9110(3) 0.2734(2) 0.76202(12) 0.0920(14) Uani 1 1 d . . .
F17 F 0.9076(3) 0.3812(2) 0.74426(11) 0.0869(14) Uani 1 1 d . . .
F18 F 0.8135(2) 0.3279(3) 0.74933(14) 0.112(2) Uani 1 1 d . . .
F19 F 0.9596(2) 0.0099(3) 0.58188(16) 0.125(2) Uani 1 1 d . . .
F20 F 0.8661(2) -0.0255(3) 0.54857(12) 0.0904(14) Uani 1 1 d . . .
F21 F 0.9249(3) -0.0973(2) 0.58444(15) 0.116(2) Uani 1 1 d . . .
F22 F 0.8741(5) -0.0331(5) 0.7376(2) 0.0749(11) Uani 0.50 1 d P A 1
F23 F 0.8603(5) -0.1349(5) 0.7069(2) 0.0749(11) Uani 0.50 1 d P A 1
F24 F 0.7727(5) -0.0766(5) 0.7169(2) 0.0749(11) Uani 0.50 1 d P A 1
F22B F 0.8287(5) -0.0303(5) 0.7382(2) 0.0749(11) Uani 0.50 1 d P A 2
F23B F 0.8985(5) -0.1055(5) 0.7174(2) 0.0749(11) Uani 0.50 1 d PD A 2
F24B F 0.7876(5) -0.1192(5) 0.7062(2) 0.0749(11) Uani 0.50 1 d PD A 2
P1 P 0.14077(6) 0.09838(6) 0.61815(4) 0.0295(3) Uani 1 1 d . . .
Pd1 Pd 0.227791(18) 0.176384(19) 0.628465(11) 0.02869(13) Uani 1 1 d . . .
B1 B 0.7437(3) 0.1558(3) 0.63096(17) 0.0322(13) Uani 1 1 d . . .
Cl1 Cl 0.33763(6) 0.23894(7) 0.63643(4) 0.0419(3) Uani 1 1 d . . .
Cl2 Cl 0.47090(12) 0.07849(11) 0.57098(7) 0.0880(6) Uani 1 1 d . . .
Cl3 Cl 0.35947(10) 0.17641(15) 0.54049(6) 0.0948(8) Uani 1 1 d . . .
Cl4 Cl 0.50102(11) 0.23049(11) 0.57069(6) 0.0828(6) Uani 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'
H H 0.0000 0.0000 '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'
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'
B B 0.0013 0.0007 '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'
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
C2 C1 C6 119.1(5) . . ?
C2 C1 P1 122.6(4) . . ?
C6 C1 P1 118.3(4) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O1 C7 C10 108.8(4) . . ?
O1 C7 C9 109.5(4) . . ?
C10 C7 C9 110.3(4) . . ?
O1 C7 C8 103.3(4) . . ?
C10 C7 C8 112.1(5) . . ?
C9 C7 C8 112.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 O2 117.9(5) . . ?
N1 C10 C7 126.0(5) . . ?
O2 C10 C7 116.0(4) . . ?
O2 C11 C12 105.4(5) . . ?
O2 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
O2 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
N1 C12 C14 114.3(5) . . ?
N1 C12 C11 100.4(4) . . ?
C14 C12 C11 113.4(5) . . ?
N1 C12 C13 107.6(4) . . ?
C14 C12 C13 111.2(5) . . ?
C11 C12 C13 109.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 112.2(5) . . ?
O3 C15 C17 103.7(4) . . ?
C16 C15 C17 112.1(5) . . ?
O3 C15 C18 106.6(4) . . ?
C16 C15 C18 109.9(4) . . ?
C17 C15 C18 112.1(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 O4 117.6(5) . . ?
N2 C18 C15 127.0(5) . . ?
O4 C18 C15 115.4(4) . . ?
O4 C19 C20 103.6(4) . . ?
O4 C19 H19A 111.0 . . ?
C20 C19 H19A 111.0 . . ?
O4 C19 H19B 111.0 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20 N2 111.8(5) . . ?
C21 C20 C22 112.3(5) . . ?
N2 C20 C22 109.3(4) . . ?
C21 C20 C19 112.6(5) . . ?
N2 C20 C19 100.5(4) . . ?
C22 C20 C19 109.8(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 115.2(4) . . ?
C24 C23 B1 123.6(4) . . ?
C28 C23 B1 120.7(4) . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 C29 119.6(5) . . ?
C24 C25 C29 119.6(5) . . ?
C27 C26 C25 118.1(5) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 121.2(5) . . ?
C26 C27 C30 120.0(5) . . ?
C28 C27 C30 118.8(5) . . ?
C27 C28 C23 122.8(5) . . ?
C27 C28 H28 118.6 . . ?
C23 C28 H28 118.6 . . ?
F1 C29 F3 106.9(6) . . ?
F1 C29 F2 109.3(6) . . ?
F3 C29 F2 100.6(5) . . ?
F1 C29 C25 115.6(5) . . ?
F3 C29 C25 112.3(5) . . ?
F2 C29 C25 111.0(5) . . ?
F4 C30 F6 107.1(6) . . ?
F4 C30 F5 103.1(5) . . ?
F6 C30 F5 105.7(6) . . ?
F4 C30 C27 113.5(5) . . ?
F6 C30 C27 114.3(5) . . ?
F5 C30 C27 112.1(6) . . ?
C36 C31 C32 115.0(5) . . ?
C36 C31 B1 123.9(4) . . ?
C32 C31 B1 121.0(4) . . ?
C33 C32 C31 122.9(5) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 C37 121.2(5) . . ?
C34 C33 C37 118.1(5) . . ?
C35 C34 C33 117.9(5) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 C38 120.5(5) . . ?
C36 C35 C38 118.6(5) . . ?
C35 C36 C31 122.6(5) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
F9 C37 F7 110.3(6) . . ?
F9 C37 F8 105.6(6) . . ?
F7 C37 F8 102.3(5) . . ?
F9 C37 C33 113.6(5) . . ?
F7 C37 C33 112.5(5) . . ?
F8 C37 C33 111.8(5) . . ?
F11 C38 F10 106.7(5) . . ?
F11 C38 F12 105.9(4) . . ?
F10 C38 F12 105.0(5) . . ?
F11 C38 C35 113.7(5) . . ?
F10 C38 C35 112.8(4) . . ?
F12 C38 C35 112.0(5) . . ?
C44 C39 C40 115.0(4) . . ?
C44 C39 B1 124.4(4) . . ?
C40 C39 B1 120.5(4) . . ?
C41 C40 C39 121.9(5) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 C45 118.8(5) . . ?
C40 C41 C45 120.0(5) . . ?
C43 C42 C41 118.3(5) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C44 120.4(5) . . ?
C42 C43 C46 119.6(5) . . ?
C44 C43 C46 120.0(5) . . ?
C43 C44 C39 123.1(5) . . ?
C43 C44 H44 118.4 . . ?
C39 C44 H44 118.4 . . ?
F15 C45 F14 107.5(5) . . ?
F15 C45 F13 105.7(5) . . ?
F14 C45 F13 104.6(5) . . ?
F15 C45 C41 113.2(5) . . ?
F14 C45 C41 112.8(4) . . ?
F13 C45 C41 112.4(5) . . ?
F17 C46 F16 106.1(5) . . ?
F17 C46 F18 105.4(5) . . ?
F16 C46 F18 105.4(6) . . ?
F17 C46 C43 113.9(5) . . ?
F16 C46 C43 112.6(5) . . ?
F18 C46 C43 112.7(5) . . ?
C52 C47 C48 115.6(4) . . ?
C52 C47 B1 122.6(4) . . ?
C48 C47 B1 121.6(4) . . ?
C49 C48 C47 123.0(5) . . ?
C49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C48 C49 C50 120.2(5) . . ?
C48 C49 C53 119.8(5) . . ?
C50 C49 C53 120.1(4) . . ?
C51 C50 C49 118.4(4) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C50 C51 C52 121.0(5) . . ?
C50 C51 C54 120.0(4) . . ?
C52 C51 C54 119.0(5) . . ?
C51 C52 C47 121.9(5) . . ?
C51 C52 H52 119.1 . . ?
C47 C52 H52 119.1 . . ?
F19 C53 F21 109.3(5) . . ?
F19 C53 F20 105.0(5) . . ?
F21 C53 F20 102.0(5) . . ?
F19 C53 C49 113.3(5) . . ?
F21 C53 C49 114.2(5) . . ?
F20 C53 C49 112.1(4) . . ?
F23 C54 F24B 64.5(6) . . ?
F24B C54 F23B 102.9(6) . . ?
F23 C54 F22B 126.2(7) . . ?
F24B C54 F22B 101.5(6) . . ?
F23B C54 F22B 105.9(7) . . ?
F23 C54 F24 102.4(6) . . ?
F23B C54 F24 131.3(6) . . ?
F22B C54 F24 66.2(6) . . ?
F23 C54 F22 109.8(7) . . ?
F24B C54 F22 128.9(7) . . ?
F23B C54 F22 74.5(6) . . ?
F24 C54 F22 102.5(7) . . ?
F23 C54 C51 116.6(6) . . ?
F24B C54 C51 114.1(6) . . ?
F23B C54 C51 114.4(5) . . ?
F22B C54 C51 116.4(5) . . ?
F24 C54 C51 111.3(5) . . ?
F22 C54 C51 112.8(5) . . ?
Cl4 C55 Cl3 112.6(4) . . ?
Cl4 C55 Cl2 110.2(3) . . ?
Cl3 C55 Cl2 108.8(4) . . ?
Cl4 C55 H55 108.4 . . ?
Cl3 C55 H55 108.4 . . ?
Cl2 C55 H55 108.4 . . ?
C10 N1 C12 106.9(4) . . ?
C10 N1 Pd1 124.1(4) . . ?
C12 N1 Pd1 128.7(3) . . ?
C18 N2 C20 106.7(4) . . ?
C18 N2 Pd1 126.9(3) . . ?
C20 N2 Pd1 126.4(3) . . ?
C7 O1 P1 126.8(3) . . ?
C10 O2 C11 105.5(4) . . ?
C15 O3 P1 124.3(3) . . ?
C18 O4 C19 106.0(4) . . ?
O3 P1 O1 104.40(19) . . ?
O3 P1 C1 101.5(2) . . ?
O1 P1 C1 105.5(2) . . ?
O3 P1 Pd1 115.19(13) . . ?
O1 P1 Pd1 108.40(13) . . ?
C1 P1 Pd1 120.31(16) . . ?
N1 Pd1 N2 171.90(15) . . ?
N1 Pd1 P1 82.79(11) . . ?
N2 Pd1 P1 90.05(11) . . ?
N1 Pd1 Cl1 90.97(11) . . ?
N2 Pd1 Cl1 96.78(11) . . ?
P1 Pd1 Cl1 167.19(5) . . ?
C47 B1 C23 114.4(4) . . ?
C47 B1 C31 111.5(4) . . ?
C23 B1 C31 102.9(4) . . ?
C47 B1 C39 104.6(4) . . ?
C23 B1 C39 112.4(4) . . ?
C31 B1 C39 111.3(4) . . ?
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 C2 1.384(7) . ?
C1 C6 1.390(7) . ?
C1 P1 1.778(5) . ?
C2 C3 1.383(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.474(6) . ?
C7 C10 1.510(7) . ?
C7 C9 1.514(8) . ?
C7 C8 1.517(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.289(6) . ?
C10 O2 1.328(6) . ?
C11 O2 1.453(7) . ?
C11 C12 1.526(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.517(6) . ?
C12 C14 1.520(8) . ?
C12 C13 1.539(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O3 1.468(6) . ?
C15 C16 1.514(8) . ?
C15 C17 1.522(7) . ?
C15 C18 1.522(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.281(6) . ?
C18 O4 1.328(6) . ?
C19 O4 1.463(7) . ?
C19 C20 1.533(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.515(8) . ?
C20 N2 1.521(6) . ?
C20 C22 1.525(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.402(6) . ?
C23 C28 1.405(7) . ?
C23 B1 1.637(7) . ?
C24 C25 1.402(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 C29 1.501(8) . ?
C26 C27 1.368(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(7) . ?
C27 C30 1.490(7) . ?
C28 H28 0.9500 . ?
C29 F1 1.257(8) . ?
C29 F3 1.338(7) . ?
C29 F2 1.350(8) . ?
C30 F4 1.305(7) . ?
C30 F6 1.305(7) . ?
C30 F5 1.327(8) . ?
C31 C36 1.400(7) . ?
C31 C32 1.408(7) . ?
C31 B1 1.639(8) . ?
C32 C33 1.379(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(7) . ?
C33 C37 1.502(8) . ?
C34 C35 1.383(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(7) . ?
C35 C38 1.493(7) . ?
C36 H36 0.9500 . ?
C37 F9 1.262(8) . ?
C37 F7 1.317(7) . ?
C37 F8 1.352(7) . ?
C38 F11 1.333(7) . ?
C38 F10 1.339(6) . ?
C38 F12 1.348(6) . ?
C39 C44 1.403(7) . ?
C39 C40 1.405(7) . ?
C39 B1 1.648(7) . ?
C40 C41 1.394(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(7) . ?
C41 C45 1.491(7) . ?
C42 C43 1.372(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(7) . ?
C43 C46 1.496(8) . ?
C44 H44 0.9500 . ?
C45 F15 1.314(6) . ?
C45 F14 1.340(7) . ?
C45 F13 1.341(6) . ?
C46 F17 1.303(6) . ?
C46 F16 1.314(7) . ?
C46 F18 1.319(7) . ?
C47 C52 1.403(7) . ?
C47 C48 1.403(7) . ?
C47 B1 1.636(7) . ?
C48 C49 1.382(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(7) . ?
C49 C53 1.481(7) . ?
C50 C51 1.385(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(6) . ?
C51 C54 1.462(7) . ?
C52 H52 0.9500 . ?
C53 F19 1.276(6) . ?
C53 F21 1.295(6) . ?
C53 F20 1.340(7) . ?
C54 F23 1.311(10) . ?
C54 F24B 1.338(10) . ?
C54 F23B 1.346(10) . ?
C54 F22B 1.348(10) . ?
C54 F24 1.350(10) . ?
C54 F22 1.350(11) . ?
C55 Cl4 1.736(7) . ?
C55 Cl3 1.758(7) . ?
C55 Cl2 1.760(7) . ?
C55 H55 1.0000 . ?
N1 Pd1 2.049(4) . ?
N2 Pd1 2.068(4) . ?
O1 P1 1.593(3) . ?
O3 P1 1.572(4) . ?
P1 Pd1 2.1811(12) . ?
Pd1 Cl1 2.3667(12) . ?
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
C6 C1 C2 C3 0.7(8) . . . . ?
P1 C1 C2 C3 -178.4(4) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C4 C5 C6 C1 1.2(10) . . . . ?
C2 C1 C6 C5 -1.7(9) . . . . ?
P1 C1 C6 C5 177.5(5) . . . . ?
O1 C7 C10 N1 -47.3(7) . . . . ?
C9 C7 C10 N1 72.8(6) . . . . ?
C8 C7 C10 N1 -160.9(5) . . . . ?
O1 C7 C10 O2 129.7(4) . . . . ?
C9 C7 C10 O2 -110.2(5) . . . . ?
C8 C7 C10 O2 16.1(6) . . . . ?
O2 C11 C12 N1 -19.3(6) . . . . ?
O2 C11 C12 C14 -141.7(5) . . . . ?
O2 C11 C12 C13 93.6(6) . . . . ?
O3 C15 C18 N2 55.1(6) . . . . ?
C16 C15 C18 N2 -66.8(7) . . . . ?
C17 C15 C18 N2 167.9(5) . . . . ?
O3 C15 C18 O4 -127.9(4) . . . . ?
C16 C15 C18 O4 110.2(5) . . . . ?
C17 C15 C18 O4 -15.1(6) . . . . ?
O4 C19 C20 C21 -141.8(4) . . . . ?
O4 C19 C20 N2 -22.7(5) . . . . ?
O4 C19 C20 C22 92.3(5) . . . . ?
C28 C23 C24 C25 0.6(7) . . . . ?
B1 C23 C24 C25 -171.7(5) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C23 C24 C25 C29 -179.3(5) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C29 C25 C26 C27 178.7(5) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C25 C26 C27 C30 -179.3(5) . . . . ?
C26 C27 C28 C23 -0.7(8) . . . . ?
C30 C27 C28 C23 179.2(5) . . . . ?
C24 C23 C28 C27 0.1(7) . . . . ?
B1 C23 C28 C27 172.6(5) . . . . ?
C26 C25 C29 F1 168.1(7) . . . . ?
C24 C25 C29 F1 -13.3(9) . . . . ?
C26 C25 C29 F3 45.0(8) . . . . ?
C24 C25 C29 F3 -136.4(6) . . . . ?
C26 C25 C29 F2 -66.8(7) . . . . ?
C24 C25 C29 F2 111.9(6) . . . . ?
C26 C27 C30 F4 140.7(6) . . . . ?
C28 C27 C30 F4 -39.2(8) . . . . ?
C26 C27 C30 F6 17.4(9) . . . . ?
C28 C27 C30 F6 -162.5(6) . . . . ?
C26 C27 C30 F5 -102.9(7) . . . . ?
C28 C27 C30 F5 77.2(7) . . . . ?
C36 C31 C32 C33 -1.1(7) . . . . ?
B1 C31 C32 C33 174.7(5) . . . . ?
C31 C32 C33 C34 2.3(8) . . . . ?
C31 C32 C33 C37 178.7(5) . . . . ?
C32 C33 C34 C35 -2.7(8) . . . . ?
C37 C33 C34 C35 -179.2(5) . . . . ?
C33 C34 C35 C36 2.1(7) . . . . ?
C33 C34 C35 C38 -177.5(5) . . . . ?
C34 C35 C36 C31 -1.1(8) . . . . ?
C38 C35 C36 C31 178.5(5) . . . . ?
C32 C31 C36 C35 0.5(7) . . . . ?
B1 C31 C36 C35 -175.2(5) . . . . ?
C32 C33 C37 F9 -102.0(7) . . . . ?
C34 C33 C37 F9 74.5(8) . . . . ?
C32 C33 C37 F7 24.2(8) . . . . ?
C34 C33 C37 F7 -159.3(5) . . . . ?
C32 C33 C37 F8 138.5(6) . . . . ?
C34 C33 C37 F8 -44.9(7) . . . . ?
C34 C35 C38 F11 -18.2(7) . . . . ?
C36 C35 C38 F11 162.2(5) . . . . ?
C34 C35 C38 F10 -139.8(5) . . . . ?
C36 C35 C38 F10 40.5(7) . . . . ?
C34 C35 C38 F12 101.9(6) . . . . ?
C36 C35 C38 F12 -77.7(6) . . . . ?
C44 C39 C40 C41 -1.3(7) . . . . ?
B1 C39 C40 C41 -177.3(4) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C39 C40 C41 C45 -177.3(4) . . . . ?
C40 C41 C42 C43 0.9(7) . . . . ?
C45 C41 C42 C43 178.8(4) . . . . ?
C41 C42 C43 C44 -1.6(7) . . . . ?
C41 C42 C43 C46 177.7(5) . . . . ?
C42 C43 C44 C39 0.9(7) . . . . ?
C46 C43 C44 C39 -178.4(4) . . . . ?
C40 C39 C44 C43 0.6(7) . . . . ?
B1 C39 C44 C43 176.5(4) . . . . ?
C42 C41 C45 F15 -80.0(7) . . . . ?
C40 C41 C45 F15 97.9(6) . . . . ?
C42 C41 C45 F14 157.7(5) . . . . ?
C40 C41 C45 F14 -24.4(7) . . . . ?
C42 C41 C45 F13 39.7(7) . . . . ?
C40 C41 C45 F13 -142.4(5) . . . . ?
C42 C43 C46 F17 23.8(7) . . . . ?
C44 C43 C46 F17 -156.9(5) . . . . ?
C42 C43 C46 F16 -97.0(6) . . . . ?
C44 C43 C46 F16 82.2(6) . . . . ?
C42 C43 C46 F18 143.9(5) . . . . ?
C44 C43 C46 F18 -36.9(7) . . . . ?
C52 C47 C48 C49 1.0(7) . . . . ?
B1 C47 C48 C49 176.4(5) . . . . ?
C47 C48 C49 C50 0.7(7) . . . . ?
C47 C48 C49 C53 -177.8(5) . . . . ?
C48 C49 C50 C51 -1.3(7) . . . . ?
C53 C49 C50 C51 177.1(5) . . . . ?
C49 C50 C51 C52 0.4(7) . . . . ?
C49 C50 C51 C54 -178.4(5) . . . . ?
C50 C51 C52 C47 1.3(7) . . . . ?
C54 C51 C52 C47 -179.9(5) . . . . ?
C48 C47 C52 C51 -1.9(7) . . . . ?
B1 C47 C52 C51 -177.4(4) . . . . ?
C48 C49 C53 F19 71.9(7) . . . . ?
C50 C49 C53 F19 -106.5(6) . . . . ?
C48 C49 C53 F21 -162.0(5) . . . . ?
C50 C49 C53 F21 19.6(8) . . . . ?
C48 C49 C53 F20 -46.7(7) . . . . ?
C50 C49 C53 F20 134.9(5) . . . . ?
C50 C51 C54 F23 -17.0(9) . . . . ?
C52 C51 C54 F23 164.2(6) . . . . ?
C50 C51 C54 F24B -89.3(7) . . . . ?
C52 C51 C54 F24B 91.9(7) . . . . ?
C50 C51 C54 F23B 28.8(8) . . . . ?
C52 C51 C54 F23B -150.0(6) . . . . ?
C50 C51 C54 F22B 152.9(6) . . . . ?
C52 C51 C54 F22B -25.9(8) . . . . ?
C50 C51 C54 F24 -133.9(6) . . . . ?
C52 C51 C54 F24 47.3(8) . . . . ?
C50 C51 C54 F22 111.4(6) . . . . ?
C52 C51 C54 F22 -67.4(7) . . . . ?
O2 C10 N1 C12 -6.4(6) . . . . ?
C7 C10 N1 C12 170.6(5) . . . . ?
O2 C10 N1 Pd1 -179.5(3) . . . . ?
C7 C10 N1 Pd1 -2.5(7) . . . . ?
C14 C12 N1 C10 137.6(5) . . . . ?
C11 C12 N1 C10 15.8(5) . . . . ?
C13 C12 N1 C10 -98.4(5) . . . . ?
C14 C12 N1 Pd1 -49.8(6) . . . . ?
C11 C12 N1 Pd1 -171.6(4) . . . . ?
C13 C12 N1 Pd1 74.2(5) . . . . ?
O4 C18 N2 C20 -6.5(6) . . . . ?
C15 C18 N2 C20 170.4(5) . . . . ?
O4 C18 N2 Pd1 172.0(3) . . . . ?
C15 C18 N2 Pd1 -11.1(7) . . . . ?
C21 C20 N2 C18 137.9(5) . . . . ?
C22 C20 N2 C18 -97.1(5) . . . . ?
C19 C20 N2 C18 18.3(5) . . . . ?
C21 C20 N2 Pd1 -40.5(6) . . . . ?
C22 C20 N2 Pd1 84.4(6) . . . . ?
C19 C20 N2 Pd1 -160.2(4) . . . . ?
C10 C7 O1 P1 29.6(6) . . . . ?
C9 C7 O1 P1 -91.0(5) . . . . ?
C8 C7 O1 P1 148.9(4) . . . . ?
N1 C10 O2 C11 -6.8(7) . . . . ?
C7 C10 O2 C11 175.9(5) . . . . ?
C12 C11 O2 C10 16.7(6) . . . . ?
C16 C15 O3 P1 60.2(5) . . . . ?
C17 C15 O3 P1 -178.7(4) . . . . ?
C18 C15 O3 P1 -60.3(5) . . . . ?
N2 C18 O4 C19 -9.4(6) . . . . ?
C15 C18 O4 C19 173.3(4) . . . . ?
C20 C19 O4 C18 20.4(5) . . . . ?
C15 O3 P1 O1 -94.4(4) . . . . ?
C15 O3 P1 C1 156.0(4) . . . . ?
C15 O3 P1 Pd1 24.3(4) . . . . ?
C7 O1 P1 O3 148.8(4) . . . . ?
C7 O1 P1 C1 -104.6(4) . . . . ?
C7 O1 P1 Pd1 25.5(4) . . . . ?
C2 C1 P1 O3 106.1(4) . . . . ?
C6 C1 P1 O3 -73.1(5) . . . . ?
C2 C1 P1 O1 -2.6(5) . . . . ?
C6 C1 P1 O1 178.3(4) . . . . ?
C2 C1 P1 Pd1 -125.4(4) . . . . ?
C6 C1 P1 Pd1 55.4(5) . . . . ?
C10 N1 Pd1 P1 48.7(4) . . . . ?
C12 N1 Pd1 P1 -122.8(4) . . . . ?
C10 N1 Pd1 Cl1 -120.1(4) . . . . ?
C12 N1 Pd1 Cl1 68.4(4) . . . . ?
C18 N2 Pd1 P1 -22.0(4) . . . . ?
C20 N2 Pd1 P1 156.1(4) . . . . ?
C18 N2 Pd1 Cl1 147.1(4) . . . . ?
C20 N2 Pd1 Cl1 -34.7(4) . . . . ?
O3 P1 Pd1 N1 -169.3(2) . . . . ?
O1 P1 Pd1 N1 -52.81(19) . . . . ?
C1 P1 Pd1 N1 68.6(2) . . . . ?
O3 P1 Pd1 N2 14.5(2) . . . . ?
O1 P1 Pd1 N2 130.99(19) . . . . ?
C1 P1 Pd1 N2 -107.6(2) . . . . ?
O3 P1 Pd1 Cl1 -107.9(3) . . . . ?
O1 P1 Pd1 Cl1 8.6(3) . . . . ?
C1 P1 Pd1 Cl1 130.0(3) . . . . ?
C52 C47 B1 C23 -34.5(6) . . . . ?
C48 C47 B1 C23 150.4(4) . . . . ?
C52 C47 B1 C31 -150.6(4) . . . . ?
C48 C47 B1 C31 34.2(6) . . . . ?
C52 C47 B1 C39 89.0(5) . . . . ?
C48 C47 B1 C39 -86.2(5) . . . . ?
C24 C23 B1 C47 -29.9(7) . . . . ?
C28 C23 B1 C47 158.3(5) . . . . ?
C24 C23 B1 C31 91.2(5) . . . . ?
C28 C23 B1 C31 -80.7(5) . . . . ?
C24 C23 B1 C39 -149.0(5) . . . . ?
C28 C23 B1 C39 39.2(6) . . . . ?
C36 C31 B1 C47 -142.8(5) . . . . ?
C32 C31 B1 C47 41.8(6) . . . . ?
C36 C31 B1 C23 94.2(5) . . . . ?
C32 C31 B1 C23 -81.2(5) . . . . ?
C36 C31 B1 C39 -26.4(6) . . . . ?
C32 C31 B1 C39 158.2(4) . . . . ?
C44 C39 B1 C47 -96.6(5) . . . . ?
C40 C39 B1 C47 79.1(5) . . . . ?
C44 C39 B1 C23 28.1(6) . . . . ?
C40 C39 B1 C23 -156.2(4) . . . . ?
C44 C39 B1 C31 142.9(4) . . . . ?
C40 C39 B1 C31 -41.4(6) . . . . ?
