#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/11/7021129.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_7021129
loop_
_publ_author_name
'Schmid, Thibault E.'
'Jones, Dale C.'
'Songis, Olivier'
'Diebolt, Olivier'
'Furst, Marc R. L.'
'Slawin, Alexandra M. Z.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 Mixed phosphine/N-heterocyclic carbene palladium complexes: synthesis,
 characterization and catalytic use in aqueous Suzuki-Miyaura reactions.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7345
_journal_page_last               7353
_journal_paper_doi               10.1039/c2dt32858e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C51 H75 Cl2 N2 P Pd,0.5(C H2 Cl2)'
_chemical_formula_sum            'C51.5 H76 Cl3 N2 P Pd'
_chemical_formula_weight         966.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.602(5)
_cell_angle_beta                 91.002(6)
_cell_angle_gamma                92.724(7)
_cell_formula_units_Z            4
_cell_length_a                   13.854(3)
_cell_length_b                   16.741(4)
_cell_length_c                   21.852(4)
_cell_measurement_reflns_used    18433
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.2
_cell_volume                     5051.3(19)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.829
_refine_diff_density_min         -2.955
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         18263
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.3680
_reflns_number_gt                13272
_reflns_number_total             18263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32858e.txt
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5051.5(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H76 Cl3 N2 P Pd'
_cod_database_code               7021129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.08044(4) 0.21053(3) 0.78097(2) 0.0258(2) Uani 1 1 d . . .
Cl1 Cl -0.03226(13) 0.10326(11) 0.76685(9) 0.0319(4) Uani 1 1 d . . .
Cl2 Cl 0.19894(14) 0.31122(12) 0.78631(10) 0.0391(5) Uani 1 1 d . . .
C1 C 0.1801(5) 0.1399(5) 0.7403(4) 0.0303(17) Uani 1 1 d . . .
N2 N 0.2360(5) 0.0894(4) 0.7697(3) 0.0327(15) Uani 1 1 d . . .
C3 C 0.2953(6) 0.0490(5) 0.7276(4) 0.038(2) Uani 1 1 d . . .
H3A H 0.3407 0.0103 0.7367 0.046 Uiso 1 1 calc R . .
C4 C 0.2763(6) 0.0748(5) 0.6740(4) 0.0339(18) Uani 1 1 d . . .
H4A H 0.3056 0.0585 0.6366 0.041 Uiso 1 1 calc R . .
N5 N 0.2047(4) 0.1310(4) 0.6813(3) 0.0307(15) Uani 1 1 d . . .
C6 C 0.2411(5) 0.0839(5) 0.8350(4) 0.0328(18) Uani 1 1 d . . .
C7 C 0.1786(5) 0.0259(5) 0.8618(4) 0.0320(17) Uani 1 1 d . . .
C8 C 0.1828(7) 0.0265(6) 0.9259(4) 0.044(2) Uani 1 1 d . . .
H8A H 0.1425 -0.0109 0.9459 0.053 Uiso 1 1 calc R . .
C9 C 0.2433(7) 0.0793(6) 0.9611(4) 0.048(2) Uani 1 1 d . . .
H9A H 0.2416 0.0796 1.0045 0.058 Uiso 1 1 calc R . .
C10 C 0.3051(7) 0.1306(6) 0.9344(4) 0.051(2) Uani 1 1 d . . .
H10A H 0.3493 0.1637 0.9596 0.061 Uiso 1 1 calc R . .
C11 C 0.3061(6) 0.1367(5) 0.8699(4) 0.0357(18) Uani 1 1 d . . .
C12 C 0.1153(6) -0.0344(6) 0.8228(5) 0.043(2) Uani 1 1 d . . .
H12A H 0.0979 -0.0094 0.7840 0.052 Uiso 1 1 calc R . .
C13 C 0.0224(7) -0.0580(7) 0.8541(5) 0.061(3) Uani 1 1 d . . .
H13A H -0.0159 -0.0970 0.8273 0.091 Uiso 1 1 calc R . .
H13B H -0.0148 -0.0103 0.8626 0.091 Uiso 1 1 calc R . .
H13C H 0.0378 -0.0818 0.8927 0.091 Uiso 1 1 calc R . .
C14 C 0.1703(7) -0.1081(6) 0.8061(6) 0.055(3) Uani 1 1 d . . .
H14A H 0.1286 -0.1468 0.7812 0.082 Uiso 1 1 calc R . .
H14B H 0.1906 -0.1323 0.8437 0.082 Uiso 1 1 calc R . .
H14C H 0.2274 -0.0930 0.7828 0.082 Uiso 1 1 calc R . .
C15 C 0.3774(7) 0.1917(5) 0.8394(4) 0.044(2) Uani 1 1 d . . .
H15A H 0.3495 0.2040 0.7988 0.053 Uiso 1 1 calc R . .
C16 C 0.4717(7) 0.1501(7) 0.8287(5) 0.063(3) Uani 1 1 d . . .
H16A H 0.4588 0.1004 0.8031 0.094 Uiso 1 1 calc R . .
H16B H 0.4999 0.1375 0.8682 0.094 Uiso 1 1 calc R . .
H16C H 0.5170 0.1856 0.8080 0.094 Uiso 1 1 calc R . .
C17 C 0.3963(9) 0.2710(6) 0.8783(6) 0.071(3) Uani 1 1 d . . .
H17A H 0.4427 0.3055 0.8576 0.106 Uiso 1 1 calc R . .
H17B H 0.4228 0.2598 0.9186 0.106 Uiso 1 1 calc R . .
H17C H 0.3355 0.2980 0.8835 0.106 Uiso 1 1 calc R . .
C18 C 0.1660(6) 0.1772(5) 0.6340(3) 0.0319(17) Uani 1 1 d . . .
C19 C 0.0797(5) 0.1481(5) 0.6039(4) 0.0343(19) Uani 1 1 d . . .
C20 C 0.0441(7) 0.1945(6) 0.5584(4) 0.048(2) Uani 1 1 d . . .
H20A H -0.0138 0.1769 0.5367 0.057 Uiso 1 1 calc R . .
C21 C 0.0925(9) 0.2674(7) 0.5438(4) 0.057(3) Uani 1 1 d . . .
H21A H 0.0652 0.2994 0.5143 0.069 Uiso 1 1 calc R . .
C22 C 0.1770(8) 0.2908(5) 0.5721(5) 0.051(3) Uani 1 1 d . . .
H22A H 0.2107 0.3379 0.5600 0.061 Uiso 1 1 calc R . .
C23 C 0.2177(6) 0.2477(6) 0.6192(4) 0.042(2) Uani 1 1 d . . .
C24 C 0.0339(6) 0.0684(6) 0.6152(4) 0.040(2) Uani 1 1 d . . .
H24A H 0.0496 0.0566 0.6584 0.048 Uiso 1 1 calc R . .
C25 C 0.0775(6) 0.0038(5) 0.5724(5) 0.045(2) Uani 1 1 d . . .
H25A H 0.1478 0.0058 0.5786 0.068 Uiso 1 1 calc R . .
H25B H 0.0620 0.0135 0.5297 0.068 Uiso 1 1 calc R . .
H25C H 0.0505 -0.0491 0.5818 0.068 Uiso 1 1 calc R . .
C26 C -0.0767(6) 0.0648(7) 0.6071(4) 0.053(3) Uani 1 1 d . . .
H26A H -0.1039 0.1055 0.6351 0.079 Uiso 1 1 calc R . .
H26B H -0.1028 0.0116 0.6164 0.079 Uiso 1 1 calc R . .
H26C H -0.0939 0.0751 0.5647 0.079 Uiso 1 1 calc R . .
C27 C 0.3174(7) 0.2727(6) 0.6462(4) 0.047(2) Uani 1 1 d . . .
H27A H 0.3247 0.2472 0.6861 0.056 Uiso 1 1 calc R . .
C28 C 0.3978(7) 0.2419(6) 0.6027(5) 0.059(3) Uani 1 1 d . . .
H28A H 0.4615 0.2577 0.6209 0.089 Uiso 1 1 calc R . .
H28B H 0.3912 0.2653 0.5629 0.089 Uiso 1 1 calc R . .
H28C H 0.3910 0.1833 0.5968 0.089 Uiso 1 1 calc R . .
C29 C 0.3311(11) 0.3625(7) 0.6586(5) 0.077(4) Uani 1 1 d . . .
H29A H 0.2810 0.3815 0.6863 0.115 Uiso 1 1 calc R . .
H29B H 0.3263 0.3887 0.6199 0.115 Uiso 1 1 calc R . .
H29C H 0.3950 0.3755 0.6777 0.115 Uiso 1 1 calc R . .
P30 P -0.03020(13) 0.29800(12) 0.82736(9) 0.0266(4) Uani 1 1 d . . .
C31 C -0.1167(5) 0.2535(5) 0.8821(4) 0.0339(18) Uani 1 1 d . . .
C32 C -0.1602(6) 0.3150(5) 0.9276(4) 0.043(2) Uani 1 1 d . . .
H32A H -0.1993 0.3516 0.9047 0.052 Uiso 1 1 calc R . .
H32B H -0.1073 0.3475 0.9496 0.052 Uiso 1 1 calc R . .
C33 C -0.2246(6) 0.2736(6) 0.9749(4) 0.044(2) Uani 1 1 d . . .
H33A H -0.2517 0.3147 1.0041 0.053 Uiso 1 1 calc R . .
C34 C -0.3080(6) 0.2249(6) 0.9388(4) 0.049(2) Uani 1 1 d . . .
H34A H -0.3515 0.1987 0.9678 0.059 Uiso 1 1 calc R . .
H34B H -0.3462 0.2613 0.9152 0.059 Uiso 1 1 calc R . .
C35A C -0.2655(6) 0.1612(5) 0.8950(4) 0.039(2) Uani 1 1 d . . .
H35A H -0.3194 0.1291 0.8727 0.047 Uiso 1 1 calc R . .
C36 C -0.2034(5) 0.2049(4) 0.8484(4) 0.0304(17) Uani 1 1 d . . .
H36A H -0.2436 0.2418 0.8265 0.036 Uiso 1 1 calc R . .
H36B H -0.1785 0.1654 0.8177 0.036 Uiso 1 1 calc R . .
C37 C -0.0586(6) 0.1956(5) 0.9185(4) 0.0333(18) Uani 1 1 d . . .
H37A H -0.0031 0.2255 0.9399 0.040 Uiso 1 1 calc R . .
H37B H -0.0329 0.1540 0.8899 0.040 Uiso 1 1 calc R . .
C38 C -0.1231(6) 0.1549(5) 0.9664(4) 0.0367(19) Uani 1 1 d . . .
H38A H -0.0840 0.1187 0.9905 0.044 Uiso 1 1 calc R . .
C39 C -0.1645(8) 0.2188(6) 1.0089(4) 0.052(3) Uani 1 1 d . . .
H39A H -0.2047 0.1929 1.0398 0.063 Uiso 1 1 calc R . .
H39B H -0.1110 0.2504 1.0309 0.063 Uiso 1 1 calc R . .
C40 C -0.2068(6) 0.1063(5) 0.9319(4) 0.042(2) Uani 1 1 d . . .
H40A H -0.1805 0.0641 0.9041 0.051 Uiso 1 1 calc R . .
H40B H -0.2489 0.0800 0.9616 0.051 Uiso 1 1 calc R . .
C41 C -0.0930(5) 0.3465(5) 0.7631(4) 0.0305(17) Uani 1 1 d . . .
C42 C -0.1781(6) 0.4003(5) 0.7840(4) 0.0370(19) Uani 1 1 d . . .
H42A H -0.2280 0.3673 0.8041 0.044 Uiso 1 1 calc R . .
H42B H -0.1533 0.4433 0.8141 0.044 Uiso 1 1 calc R . .
C43 C -0.2221(7) 0.4367(5) 0.7296(4) 0.046(2) Uani 1 1 d . . .
H43A H -0.2769 0.4696 0.7437 0.055 Uiso 1 1 calc R . .
C44 C -0.1470(7) 0.4907(5) 0.6990(4) 0.046(2) Uani 1 1 d . . .
H44A H -0.1767 0.5139 0.6630 0.055 Uiso 1 1 calc R . .
H44B H -0.1236 0.5352 0.7283 0.055 Uiso 1 1 calc R . .
C45 C -0.0619(7) 0.4404(5) 0.6785(4) 0.041(2) Uani 1 1 d . . .
H45A H -0.0114 0.4751 0.6596 0.050 Uiso 1 1 calc R . .
C46 C -0.0191(6) 0.4030(5) 0.7346(4) 0.0377(19) Uani 1 1 d . . .
H46A H 0.0379 0.3729 0.7221 0.045 Uiso 1 1 calc R . .
H46B H 0.0028 0.4461 0.7655 0.045 Uiso 1 1 calc R . .
C47 C -0.1759(7) 0.3215(5) 0.6610(4) 0.045(2) Uani 1 1 d . . .
H47A H -0.1996 0.2783 0.6299 0.054 Uiso 1 1 calc R . .
C48 C -0.2615(7) 0.3689(6) 0.6828(5) 0.050(2) Uani 1 1 d . . .
H48A H -0.2935 0.3920 0.6476 0.060 Uiso 1 1 calc R . .
H48B H -0.3093 0.3334 0.7024 0.060 Uiso 1 1 calc R . .
C49 C -0.0998(6) 0.3742(5) 0.6321(4) 0.040(2) Uani 1 1 d . . .
H49A H -0.1280 0.3982 0.5960 0.048 Uiso 1 1 calc R . .
H49B H -0.0458 0.3415 0.6180 0.048 Uiso 1 1 calc R . .
C50 C -0.1304(6) 0.2831(5) 0.7147(4) 0.0334(18) Uani 1 1 d . . .
H50A H -0.0763 0.2508 0.7002 0.040 Uiso 1 1 calc R . .
H50B H -0.1789 0.2468 0.7329 0.040 Uiso 1 1 calc R . .
C51 C 0.0322(6) 0.3815(5) 0.8739(4) 0.0346(18) Uani 1 1 d . . .
H51A H 0.0720 0.4137 0.8463 0.042 Uiso 1 1 calc R . .
H51B H -0.0173 0.4166 0.8915 0.042 Uiso 1 1 calc R . .
C52 C 0.0990(6) 0.3570(5) 0.9276(4) 0.041(2) Uani 1 1 d . . .
H52A H 0.0588 0.3463 0.9635 0.049 Uiso 1 1 calc R . .
H52B H 0.1300 0.3068 0.9147 0.049 Uiso 1 1 calc R . .
C53 C 0.1773(6) 0.4216(6) 0.9466(5) 0.048(2) Uani 1 1 d . . .
H53A H 0.2212 0.4007 0.9774 0.058 Uiso 1 1 calc R . .
H53B H 0.2159 0.4337 0.9103 0.058 Uiso 1 1 calc R . .
C54 C 0.1370(8) 0.4971(6) 0.9729(5) 0.055(3) Uani 1 1 d . . .
H54A H 0.1900 0.5365 0.9839 0.082 Uiso 1 1 calc R . .
H54B H 0.1004 0.4859 1.0096 0.082 Uiso 1 1 calc R . .
H54C H 0.0941 0.5185 0.9425 0.082 Uiso 1 1 calc R . .
Pd61 Pd 0.55183(4) 0.77194(3) 0.72256(3) 0.0266(2) Uani 1 1 d . . .
Cl61 Cl 0.45836(13) 0.88343(11) 0.72561(9) 0.0323(4) Uani 1 1 d . . .
Cl62 Cl 0.64819(15) 0.66479(12) 0.73176(10) 0.0400(5) Uani 1 1 d . . .
C61 C 0.6597(5) 0.8431(5) 0.7649(4) 0.0301(17) Uani 1 1 d . . .
N62 N 0.6874(4) 0.8513(4) 0.8240(3) 0.0255(13) Uani 1 1 d . . .
C63 C 0.7611(5) 0.9094(4) 0.8336(4) 0.0286(16) Uani 1 1 d . . .
H63A H 0.7919 0.9261 0.8718 0.034 Uiso 1 1 calc R . .
C64 C 0.7811(5) 0.9381(5) 0.7788(4) 0.0319(18) Uani 1 1 d . . .
H64A H 0.8294 0.9781 0.7709 0.038 Uiso 1 1 calc R . .
N65 N 0.7170(4) 0.8977(3) 0.7355(3) 0.0246(13) Uani 1 1 d . . .
C66 C 0.6480(5) 0.8028(4) 0.8700(4) 0.0314(17) Uani 1 1 d . . .
C67 C 0.6983(6) 0.7384(5) 0.8858(4) 0.0383(19) Uani 1 1 d . . .
C68 C 0.6522(7) 0.6852(5) 0.9270(4) 0.045(2) Uani 1 1 d . . .
H68A H 0.6841 0.6393 0.9386 0.054 Uiso 1 1 calc R . .
C69 C 0.5631(7) 0.7000(6) 0.9494(4) 0.043(2) Uani 1 1 d . . .
H69A H 0.5315 0.6630 0.9746 0.052 Uiso 1 1 calc R . .
C70 C 0.5185(7) 0.7700(5) 0.9352(4) 0.043(2) Uani 1 1 d . . .
H70A H 0.4584 0.7815 0.9532 0.052 Uiso 1 1 calc R . .
C71 C 0.5586(5) 0.8221(4) 0.8964(4) 0.0309(17) Uani 1 1 d . . .
C72 C 0.7993(7) 0.7215(6) 0.8645(4) 0.045(2) Uani 1 1 d . . .
H72A H 0.8102 0.7492 0.8258 0.053 Uiso 1 1 calc R . .
C73 C 0.8184(8) 0.6310(6) 0.8510(5) 0.063(3) Uani 1 1 d . . .
H73A H 0.7717 0.6075 0.8200 0.094 Uiso 1 1 calc R . .
H73B H 0.8115 0.6029 0.8888 0.094 Uiso 1 1 calc R . .
H73C H 0.8841 0.6258 0.8358 0.094 Uiso 1 1 calc R . .
C74 C 0.8744(7) 0.7573(7) 0.9130(5) 0.058(3) Uani 1 1 d . . .
H74A H 0.8637 0.8143 0.9216 0.087 Uiso 1 1 calc R . .
H74B H 0.9396 0.7512 0.8973 0.087 Uiso 1 1 calc R . .
H74C H 0.8674 0.7292 0.9508 0.087 Uiso 1 1 calc R . .
C75 C 0.5143(5) 0.9016(5) 0.8850(4) 0.0324(17) Uani 1 1 d . . .
H75A H 0.5261 0.9128 0.8413 0.039 Uiso 1 1 calc R . .
C76 C 0.5661(7) 0.9693(6) 0.9250(5) 0.046(2) Uani 1 1 d . . .
H76A H 0.5376 1.0203 0.9172 0.069 Uiso 1 1 calc R . .
H76B H 0.6348 0.9723 0.9151 0.069 Uiso 1 1 calc R . .
H76C H 0.5590 0.9587 0.9683 0.069 Uiso 1 1 calc R . .
C77 C 0.4050(6) 0.9010(6) 0.8941(5) 0.051(2) Uani 1 1 d . . .
H77A H 0.3734 0.8575 0.8679 0.077 Uiso 1 1 calc R . .
H77B H 0.3806 0.9523 0.8832 0.077 Uiso 1 1 calc R . .
H77C H 0.3910 0.8928 0.9371 0.077 Uiso 1 1 calc R . .
C78 C 0.7219(5) 0.9030(5) 0.6708(4) 0.0323(18) Uani 1 1 d . . .
C79 C 0.7763(6) 0.8486(5) 0.6368(4) 0.0368(19) Uani 1 1 d . . .
C80 C 0.7763(7) 0.8517(6) 0.5734(4) 0.047(2) Uani 1 1 d . . .
H80A H 0.8134 0.8157 0.5493 0.057 Uiso 1 1 calc R . .
C81 C 0.7226(7) 0.9071(5) 0.5449(4) 0.045(2) Uani 1 1 d . . .
H81A H 0.7198 0.9066 0.5015 0.054 Uiso 1 1 calc R . .
C82 C 0.6723(7) 0.9637(6) 0.5801(4) 0.046(2) Uani 1 1 d . . .
H82A H 0.6382 1.0031 0.5603 0.055 Uiso 1 1 calc R . .
C83 C 0.6719(5) 0.9627(5) 0.6437(4) 0.0306(17) Uani 1 1 d . . .
C84 C 0.8411(6) 0.7929(5) 0.6696(4) 0.041(2) Uani 1 1 d . . .
H84A H 0.8132 0.7838 0.7107 0.049 Uiso 1 1 calc R . .
C85 C 0.8459(9) 0.7097(6) 0.6330(5) 0.063(3) Uani 1 1 d . . .
H85A H 0.8877 0.6753 0.6553 0.095 Uiso 1 1 calc R . .
H85B H 0.8723 0.7175 0.5924 0.095 Uiso 1 1 calc R . .
H85C H 0.7808 0.6842 0.6285 0.095 Uiso 1 1 calc R . .
C86 C 0.9423(8) 0.8305(7) 0.6796(6) 0.068(3) Uani 1 1 d . . .
H86A H 0.9392 0.8819 0.7034 0.102 Uiso 1 1 calc R . .
H86B H 0.9711 0.8393 0.6398 0.102 Uiso 1 1 calc R . .
H86C H 0.9819 0.7947 0.7020 0.102 Uiso 1 1 calc R . .
C87 C 0.6217(5) 1.0288(5) 0.6801(4) 0.0345(18) Uani 1 1 d . . .
H87A H 0.6032 1.0074 0.7203 0.041 Uiso 1 1 calc R . .
C88 C 0.6917(6) 1.1014(5) 0.6942(4) 0.041(2) Uani 1 1 d . . .
H88A H 0.7507 1.0841 0.7137 0.061 Uiso 1 1 calc R . .
H88B H 0.6612 1.1405 0.7219 0.061 Uiso 1 1 calc R . .
H88C H 0.7079 1.1260 0.6559 0.061 Uiso 1 1 calc R . .
C89 C 0.5302(6) 1.0558(5) 0.6502(5) 0.045(2) Uani 1 1 d . . .
H89A H 0.4849 1.0096 0.6417 0.067 Uiso 1 1 calc R . .
H89B H 0.5463 1.0799 0.6117 0.067 Uiso 1 1 calc R . .
H89C H 0.5005 1.0955 0.6778 0.067 Uiso 1 1 calc R . .
P90 P 0.42907(14) 0.68888(12) 0.67122(9) 0.0276(4) Uani 1 1 d . . .
C91 C 0.3676(5) 0.7354(5) 0.6055(4) 0.0314(17) Uani 1 1 d . . .
C92 C 0.2854(6) 0.7896(5) 0.6263(4) 0.0379(19) Uani 1 1 d . . .
H92A H 0.2348 0.7572 0.6464 0.045 Uiso 1 1 calc R . .
H92B H 0.3113 0.8319 0.6567 0.045 Uiso 1 1 calc R . .
C93 C 0.2412(6) 0.8280(6) 0.5719(5) 0.053(3) Uani 1 1 d . . .
H93A H 0.1886 0.8632 0.5863 0.063 Uiso 1 1 calc R . .
C94 C 0.1985(6) 0.7613(7) 0.5238(5) 0.055(3) Uani 1 1 d . . .
H94A H 0.1471 0.7285 0.5425 0.067 Uiso 1 1 calc R . .
H94B H 0.1702 0.7863 0.4881 0.067 Uiso 1 1 calc R . .
C95 C 0.2783(6) 0.7101(6) 0.5035(5) 0.048(2) Uani 1 1 d . . .
H95A H 0.2517 0.6668 0.4734 0.058 Uiso 1 1 calc R . .
C96 C 0.3241(6) 0.6721(5) 0.5572(4) 0.0378(19) Uani 1 1 d . . .
H96A H 0.3756 0.6373 0.5421 0.045 Uiso 1 1 calc R . .
H96B H 0.2747 0.6379 0.5767 0.045 Uiso 1 1 calc R . .
C97 C 0.4434(6) 0.7873(5) 0.5743(3) 0.0309(17) Uani 1 1 d . . .
H97A H 0.4968 0.7539 0.5603 0.037 Uiso 1 1 calc R . .
H97B H 0.4707 0.8297 0.6043 0.037 Uiso 1 1 calc R . .
C98 C 0.3990(6) 0.8263(6) 0.5192(4) 0.042(2) Uani 1 1 d . . .
H98A H 0.4499 0.8598 0.4996 0.050 Uiso 1 1 calc R . .
C99 C 0.3192(7) 0.8781(5) 0.5405(5) 0.047(2) Uani 1 1 d . . .
H99A H 0.2902 0.9028 0.5050 0.056 Uiso 1 1 calc R . .
H99B H 0.3458 0.9216 0.5696 0.056 Uiso 1 1 calc R . .
C100 C 0.3576(7) 0.7609(6) 0.4721(4) 0.051(2) Uani 1 1 d . . .
H10E H 0.3294 0.7858 0.4363 0.061 Uiso 1 1 calc R . .
H10F H 0.4095 0.7264 0.4574 0.061 Uiso 1 1 calc R . .
C101 C 0.3406(6) 0.6502(5) 0.7274(4) 0.0350(18) Uani 1 1 d . . .
C102 C 0.2521(8) 0.6032(6) 0.6989(5) 0.055(3) Uani 1 1 d . . .
H10G H 0.2162 0.6376 0.6722 0.066 Uiso 1 1 calc R . .
H10H H 0.2727 0.5562 0.6736 0.066 Uiso 1 1 calc R . .
C103 C 0.1864(11) 0.5752(9) 0.7500(6) 0.094(5) Uani 1 1 d . . .
H10B H 0.1283 0.5450 0.7309 0.113 Uiso 1 1 calc R . .
C104 C 0.1536(8) 0.6455(10) 0.7904(6) 0.086(4) Uani 1 1 d . . .
H10I H 0.1196 0.6829 0.7651 0.103 Uiso 1 1 calc R . .
H10J H 0.1082 0.6261 0.8213 0.103 Uiso 1 1 calc R . .
C105 C 0.2413(8) 0.6880(7) 0.8219(5) 0.060(3) Uani 1 1 d . . .
H10C H 0.2202 0.7345 0.8484 0.072 Uiso 1 1 calc R . .
C106 C 0.3083(7) 0.7195(5) 0.7712(4) 0.045(2) Uani 1 1 d . . .
H10K H 0.2734 0.7579 0.7474 0.054 Uiso 1 1 calc R . .
H10L H 0.3660 0.7483 0.7908 0.054 Uiso 1 1 calc R . .
C107 C 0.2955(9) 0.6363(6) 0.8592(5) 0.059(3) Uani 1 1 d . . .
H10M H 0.2543 0.6173 0.8924 0.070 Uiso 1 1 calc R . .
H10N H 0.3524 0.6669 0.8783 0.070 Uiso 1 1 calc R . .
C108 C 0.3284(9) 0.5655(7) 0.8205(5) 0.064(3) Uani 1 1 d . . .
H10D H 0.3637 0.5292 0.8467 0.077 Uiso 1 1 calc R . .
C109 C 0.2405(11) 0.5201(6) 0.7896(6) 0.081(4) Uani 1 1 d . . .
H10O H 0.2618 0.4736 0.7640 0.098 Uiso 1 1 calc R . .
H10P H 0.1971 0.4999 0.8213 0.098 Uiso 1 1 calc R . .
C110 C 0.3942(8) 0.5937(6) 0.7694(4) 0.052(3) Uani 1 1 d . . .
H11J H 0.4150 0.5465 0.7443 0.063 Uiso 1 1 calc R . .
H11K H 0.4527 0.6225 0.7879 0.063 Uiso 1 1 calc R . .
C111 C 0.4769(5) 0.5960(4) 0.6369(4) 0.0300(17) Uani 1 1 d . . .
H11D H 0.5036 0.5658 0.6703 0.036 Uiso 1 1 calc R . .
H11E H 0.4223 0.5628 0.6174 0.036 Uiso 1 1 calc R . .
C112 C 0.5562(6) 0.6066(5) 0.5883(4) 0.0352(18) Uani 1 1 d . . .
H11F H 0.5260 0.6208 0.5493 0.042 Uiso 1 1 calc R . .
H11G H 0.6024 0.6510 0.6026 0.042 Uiso 1 1 calc R . .
C113 C 0.6109(7) 0.5289(5) 0.5772(5) 0.050(2) Uani 1 1 d . . .
H11H H 0.6430 0.5165 0.6161 0.059 Uiso 1 1 calc R . .
H11I H 0.5636 0.4842 0.5654 0.059 Uiso 1 1 calc R . .
C114 C 0.6859(7) 0.5337(7) 0.5282(5) 0.054(3) Uani 1 1 d . . .
H11A H 0.7183 0.4829 0.5239 0.081 Uiso 1 1 calc R . .
H11B H 0.7337 0.5773 0.5398 0.081 Uiso 1 1 calc R . .
H11C H 0.6545 0.5439 0.4891 0.081 Uiso 1 1 calc R . .
C201 C 0.038(3) 0.470(2) 0.5011(18) 0.112(11) Uiso 0.50 1 d P . .
Cl4 Cl 0.0764(8) 0.5331(7) 0.5393(5) 0.116(3) Uiso 0.50 1 d P . .
Cl5 Cl -0.0403(7) 0.4319(6) 0.4552(5) 0.107(3) Uiso 0.50 1 d P . .
C202 C 0.6442 0.4691 0.8993 0.100 Uiso 0.25 1 d PD A 1
Cl6 Cl 0.5982(15) 0.4653(13) 0.9682(8) 0.125(6) Uiso 0.25 1 d PD A 1
Cl7 Cl 0.5733(17) 0.4516(16) 0.8371(10) 0.151(8) Uiso 0.25 1 d PD A 1
C203 C 0.5809(16) 0.4924(12) 0.8520(8) 0.016(5) Uiso 0.25 1 d PD B 2
Cl8 Cl 0.6307(8) 0.4598(7) 0.9141(5) 0.063(3) Uiso 0.25 1 d PD B 2
Cl9 Cl 0.5424(4) 0.4250(4) 0.7937(3) 0.0180(12) Uiso 0.25 1 d PD B 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'
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
C1 Pd1 Cl2 86.6(2) . .
C1 Pd1 Cl1 88.4(2) . .
Cl2 Pd1 Cl1 174.28(7) . .
C1 Pd1 P30 177.2(2) . .
Cl2 Pd1 P30 90.69(7) . .
Cl1 Pd1 P30 94.26(7) . .
N5 C1 N2 105.0(6) . .
N5 C1 Pd1 129.9(6) . .
N2 C1 Pd1 125.1(6) . .
C1 N2 C3 110.1(7) . .
C1 N2 C6 125.0(7) . .
C3 N2 C6 124.6(7) . .
C4 C3 N2 106.8(7) . .
C4 C3 H3A 126.6 . .
N2 C3 H3A 126.6 . .
C3 C4 N5 107.8(7) . .
C3 C4 H4A 126.1 . .
N5 C4 H4A 126.1 . .
C1 N5 C4 110.2(7) . .
C1 N5 C18 123.5(6) . .
C4 N5 C18 126.2(6) . .
C7 C6 C11 123.0(8) . .
C7 C6 N2 118.3(6) . .
C11 C6 N2 118.7(7) . .
C8 C7 C6 115.7(7) . .
C8 C7 C12 122.5(8) . .
C6 C7 C12 121.7(7) . .
C7 C8 C9 122.3(8) . .
C7 C8 H8A 118.8 . .
C9 C8 H8A 118.8 . .
C10 C9 C8 120.7(9) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C9 C10 C11 122.1(9) . .
C9 C10 H10A 119.0 . .
C11 C10 H10A 119.0 . .
C6 C11 C10 116.1(8) . .
C6 C11 C15 121.3(7) . .
C10 C11 C15 122.4(8) . .
C14 C12 C13 109.9(8) . .
C14 C12 C7 110.2(7) . .
C13 C12 C7 112.5(8) . .
C14 C12 H12A 108.1 . .
C13 C12 H12A 108.1 . .
C7 C12 H12A 108.1 . .
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 . .
C16 C15 C11 109.9(8) . .
C16 C15 C17 110.3(8) . .
C11 C15 C17 111.1(9) . .
C16 C15 H15A 108.5 . .
C11 C15 H15A 108.5 . .
C17 C15 H15A 108.5 . .
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 . .
C19 C18 C23 123.5(8) . .
C19 C18 N5 117.9(7) . .
C23 C18 N5 118.5(7) . .
C18 C19 C20 116.4(8) . .
C18 C19 C24 122.0(8) . .
C20 C19 C24 121.3(8) . .
C19 C20 C21 121.5(9) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
C22 C21 C20 119.7(9) . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
C21 C22 C23 122.3(9) . .
C21 C22 H22A 118.9 . .
C23 C22 H22A 118.9 . .
C22 C23 C18 116.4(8) . .
C22 C23 C27 120.3(8) . .
C18 C23 C27 122.9(8) . .
C19 C24 C26 113.3(8) . .
C19 C24 C25 109.4(7) . .
C26 C24 C25 110.1(7) . .
C19 C24 H24A 108.0 . .
C26 C24 H24A 108.0 . .
C25 C24 H24A 108.0 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C23 112.4(10) . .
C29 C27 C28 109.8(8) . .
C23 C27 C28 110.4(7) . .
C29 C27 H27A 108.1 . .
C23 C27 H27A 108.1 . .
C28 C27 H27A 108.1 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C51 P30 C31 103.5(4) . .
C51 P30 C41 105.2(4) . .
C31 P30 C41 112.7(4) . .
C51 P30 Pd1 111.8(3) . .
C31 P30 Pd1 116.5(3) . .
C41 P30 Pd1 106.6(2) . .
C37 C31 C32 108.6(7) . .
C37 C31 C36 108.6(7) . .
C32 C31 C36 106.9(6) . .
C37 C31 P30 106.0(5) . .
C32 C31 P30 114.3(6) . .
C36 C31 P30 112.3(5) . .
C31 C32 C33 111.6(7) . .
C31 C32 H32A 109.3 . .
C33 C32 H32A 109.3 . .
C31 C32 H32B 109.3 . .
C33 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C39 C33 C32 108.6(7) . .
C39 C33 C34 110.2(8) . .
C32 C33 C34 107.8(7) . .
C39 C33 H33A 110.1 . .
C32 C33 H33A 110.1 . .
C34 C33 H33A 110.1 . .
C35A C34 C33 109.5(7) . .
C35A C34 H34A 109.8 . .
C33 C34 H34A 109.8 . .
C35A C34 H34B 109.8 . .
C33 C34 H34B 109.8 . .
H34A C34 H34B 108.2 . .
C40 C35A C36 112.1(7) . .
C40 C35A C34 109.1(8) . .
C36 C35A C34 107.8(7) . .
C40 C35A H35A 109.3 . .
C36 C35A H35A 109.3 . .
C34 C35A H35A 109.3 . .
C35A C36 C31 110.2(7) . .
C35A C36 H36A 109.6 . .
C31 C36 H36A 109.6 . .
C35A C36 H36B 109.6 . .
C31 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C31 C37 C38 110.9(7) . .
C31 C37 H37A 109.5 . .
C38 C37 H37A 109.5 . .
C31 C37 H37B 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 108.0 . .
C39 C38 C40 109.0(7) . .
C39 C38 C37 109.2(7) . .
C40 C38 C37 108.4(6) . .
C39 C38 H38A 110.1 . .
C40 C38 H38A 110.1 . .
C37 C38 H38A 110.1 . .
C33 C39 C38 111.8(8) . .
C33 C39 H39A 109.3 . .
C38 C39 H39A 109.3 . .
C33 C39 H39B 109.3 . .
C38 C39 H39B 109.3 . .
H39A C39 H39B 107.9 . .
C35A C40 C38 110.0(7) . .
C35A C40 H40A 109.7 . .
C38 C40 H40A 109.7 . .
C35A C40 H40B 109.7 . .
C38 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C46 C41 C50 109.3(7) . .
C46 C41 C42 105.5(7) . .
C50 C41 C42 109.4(6) . .
C46 C41 P30 107.8(5) . .
C50 C41 P30 110.0(6) . .
C42 C41 P30 114.6(5) . .
C43 C42 C41 110.2(6) . .
C43 C42 H42A 109.6 . .
C41 C42 H42A 109.6 . .
C43 C42 H42B 109.6 . .
C41 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C42 C43 C48 109.4(7) . .
C42 C43 C44 110.6(8) . .
C48 C43 C44 109.7(8) . .
C42 C43 H43A 109.0 . .
C48 C43 H43A 109.0 . .
C44 C43 H43A 109.0 . .
C45 C44 C43 109.0(7) . .
C45 C44 H44A 109.9 . .
C43 C44 H44A 109.9 . .
C45 C44 H44B 109.9 . .
C43 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
C49 C45 C44 108.5(7) . .
C49 C45 C46 109.4(7) . .
C44 C45 C46 108.9(7) . .
C49 C45 H45A 110.0 . .
C44 C45 H45A 110.0 . .
C46 C45 H45A 110.0 . .
C41 C46 C45 111.5(7) . .
C41 C46 H46A 109.3 . .
C45 C46 H46A 109.3 . .
C41 C46 H46B 109.3 . .
C45 C46 H46B 109.3 . .
H46A C46 H46B 108.0 . .
C49 C47 C50 108.9(7) . .
C49 C47 C48 111.8(8) . .
C50 C47 C48 109.7(8) . .
C49 C47 H47A 108.8 . .
C50 C47 H47A 108.8 . .
C48 C47 H47A 108.8 . .
C43 C48 C47 107.6(7) . .
C43 C48 H48A 110.2 . .
C47 C48 H48A 110.2 . .
C43 C48 H48B 110.2 . .
C47 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
C47 C49 C45 110.0(7) . .
C47 C49 H49A 109.7 . .
C45 C49 H49A 109.7 . .
C47 C49 H49B 109.7 . .
C45 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
C47 C50 C41 110.7(7) . .
C47 C50 H50A 109.5 . .
C41 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
C41 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
C52 C51 P30 115.8(6) . .
C52 C51 H51A 108.3 . .
P30 C51 H51A 108.3 . .
C52 C51 H51B 108.3 . .
P30 C51 H51B 108.3 . .
H51A C51 H51B 107.4 . .
C53 C52 C51 112.6(8) . .
C53 C52 H52A 109.1 . .
C51 C52 H52A 109.1 . .
C53 C52 H52B 109.1 . .
C51 C52 H52B 109.1 . .
H52A C52 H52B 107.8 . .
C54 C53 C52 112.8(8) . .
C54 C53 H53A 109.0 . .
C52 C53 H53A 109.0 . .
C54 C53 H53B 109.0 . .
C52 C53 H53B 109.0 . .
H53A C53 H53B 107.8 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C61 Pd61 Cl62 88.1(2) . .
C61 Pd61 Cl61 87.6(2) . .
Cl62 Pd61 Cl61 173.20(7) . .
C61 Pd61 P90 178.5(2) . .
Cl62 Pd61 P90 91.43(7) . .
Cl61 Pd61 P90 93.01(7) . .
N62 C61 N65 105.8(6) . .
N62 C61 Pd61 130.1(6) . .
N65 C61 Pd61 124.0(5) . .
C61 N62 C63 111.2(7) . .
C61 N62 C66 123.5(6) . .
C63 N62 C66 125.2(6) . .
C64 C63 N62 107.2(7) . .
C64 C63 H63A 126.4 . .
N62 C63 H63A 126.4 . .
C63 C64 N65 107.1(7) . .
C63 C64 H64A 126.5 . .
N65 C64 H64A 126.5 . .
C61 N65 C64 108.8(6) . .
C61 N65 C78 125.5(6) . .
C64 N65 C78 125.0(6) . .
C67 C66 N62 117.9(7) . .
C67 C66 C71 122.8(8) . .
N62 C66 C71 119.2(7) . .
C66 C67 C68 117.0(8) . .
C66 C67 C72 124.4(8) . .
C68 C67 C72 118.6(8) . .
C69 C68 C67 120.7(9) . .
C69 C68 H68A 119.7 . .
C67 C68 H68A 119.7 . .
C68 C69 C70 119.7(8) . .
C68 C69 H69A 120.2 . .
C70 C69 H69A 120.2 . .
C71 C70 C69 122.0(8) . .
C71 C70 H70A 119.0 . .
C69 C70 H70A 119.0 . .
C70 C71 C66 117.5(8) . .
C70 C71 C75 122.0(8) . .
C66 C71 C75 120.3(7) . .
C67 C72 C74 109.6(7) . .
C67 C72 C73 115.0(8) . .
C74 C72 C73 108.5(8) . .
C67 C72 H72A 107.8 . .
C74 C72 H72A 107.8 . .
C73 C72 H72A 107.8 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C77 C75 C71 113.8(7) . .
C77 C75 C76 111.0(7) . .
C71 C75 C76 109.9(7) . .
C77 C75 H75A 107.3 . .
C71 C75 H75A 107.3 . .
C76 C75 H75A 107.3 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C83 C78 C79 122.3(8) . .
C83 C78 N65 118.7(7) . .
C79 C78 N65 119.0(8) . .
C80 C79 C78 118.4(8) . .
C80 C79 C84 121.4(8) . .
C78 C79 C84 119.9(8) . .
C79 C80 C81 120.4(8) . .
C79 C80 H80A 119.8 . .
C81 C80 H80A 119.8 . .
C80 C81 C82 120.3(9) . .
C80 C81 H81A 119.9 . .
C82 C81 H81A 119.9 . .
C83 C82 C81 120.5(9) . .
C83 C82 H82A 119.7 . .
C81 C82 H82A 119.7 . .
C78 C83 C82 117.8(7) . .
C78 C83 C87 123.5(7) . .
C82 C83 C87 118.6(8) . .
C86 C84 C79 110.9(8) . .
C86 C84 C85 109.6(8) . .
C79 C84 C85 111.4(8) . .
C86 C84 H84A 108.3 . .
C79 C84 H84A 108.3 . .
C85 C84 H84A 108.3 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C83 C87 C89 114.9(7) . .
C83 C87 C88 110.3(6) . .
C89 C87 C88 109.3(7) . .
C83 C87 H87A 107.3 . .
C89 C87 H87A 107.3 . .
C88 C87 H87A 107.3 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C111 P90 C101 102.3(4) . .
C111 P90 C91 104.7(4) . .
C101 P90 C91 112.3(4) . .
C111 P90 Pd61 111.7(3) . .
C101 P90 Pd61 110.4(3) . .
C91 P90 Pd61 114.5(2) . .
C97 C91 C96 108.2(7) . .
C97 C91 C92 107.9(6) . .
C96 C91 C92 107.4(6) . .
C97 C91 P90 107.9(5) . .
C96 C91 P90 112.4(6) . .
C92 C91 P90 112.9(6) . .
C93 C92 C91 110.7(7) . .
C93 C92 H92A 109.5 . .
C91 C92 H92A 109.5 . .
C93 C92 H92B 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 108.1 . .
C92 C93 C99 109.8(7) . .
C92 C93 C94 110.0(8) . .
C99 C93 C94 108.1(9) . .
C92 C93 H93A 109.6 . .
C99 C93 H93A 109.6 . .
C94 C93 H93A 109.6 . .
C95 C94 C93 108.3(7) . .
C95 C94 H94A 110.0 . .
C93 C94 H94A 110.0 . .
C95 C94 H94B 110.0 . .
C93 C94 H94B 110.0 . .
H94A C94 H94B 108.4 . .
C96 C95 C94 111.3(8) . .
C96 C95 C100 108.6(7) . .
C94 C95 C100 110.2(8) . .
C96 C95 H95A 108.9 . .
C94 C95 H95A 108.9 . .
C100 C95 H95A 108.9 . .
C95 C96 C91 111.9(7) . .
C95 C96 H96A 109.2 . .
C91 C96 H96A 109.2 . .
C95 C96 H96B 109.2 . .
C91 C96 H96B 109.2 . .
H96A C96 H96B 107.9 . .
C91 C97 C98 111.0(7) . .
C91 C97 H97A 109.4 . .
C98 C97 H97A 109.4 . .
C91 C97 H97B 109.4 . .
C98 C97 H97B 109.4 . .
H97A C97 H97B 108.0 . .
C99 C98 C97 109.5(7) . .
C99 C98 C100 109.1(8) . .
C97 C98 C100 109.9(8) . .
C99 C98 H98A 109.4 . .
C97 C98 H98A 109.4 . .
C100 C98 H98A 109.4 . .
C98 C99 C93 110.3(7) . .
C98 C99 H99A 109.6 . .
C93 C99 H99A 109.6 . .
C98 C99 H99B 109.6 . .
C93 C99 H99B 109.6 . .
H99A C99 H99B 108.1 . .
C95 C100 C98 108.3(8) . .
C95 C100 H10E 110.0 . .
C98 C100 H10E 110.0 . .
C95 C100 H10F 110.0 . .
C98 C100 H10F 110.0 . .
H10E C100 H10F 108.4 . .
C102 C101 C106 109.8(8) . .
C102 C101 C110 107.8(8) . .
C106 C101 C110 105.1(7) . .
C102 C101 P90 115.1(6) . .
C106 C101 P90 110.3(5) . .
C110 C101 P90 108.1(6) . .
C103 C102 C101 109.5(8) . .
C103 C102 H10G 109.8 . .
C101 C102 H10G 109.8 . .
C103 C102 H10H 109.8 . .
C101 C102 H10H 109.8 . .
H10G C102 H10H 108.2 . .
C109 C103 C102 109.6(12) . .
C109 C103 C104 108.7(11) . .
C102 C103 C104 111.6(11) . .
C109 C103 H10B 109.0 . .
C102 C103 H10B 109.0 . .
C104 C103 H10B 109.0 . .
C105 C104 C103 108.7(10) . .
C105 C104 H10I 110.0 . .
C103 C104 H10I 110.0 . .
C105 C104 H10J 110.0 . .
C103 C104 H10J 110.0 . .
H10I C104 H10J 108.3 . .
C107 C105 C104 113.0(10) . .
C107 C105 C106 108.8(9) . .
C104 C105 C106 107.7(9) . .
C107 C105 H10C 109.1 . .
C104 C105 H10C 109.1 . .
C106 C105 H10C 109.1 . .
C101 C106 C105 111.4(7) . .
C101 C106 H10K 109.4 . .
C105 C106 H10K 109.4 . .
C101 C106 H10L 109.4 . .
C105 C106 H10L 109.4 . .
H10K C106 H10L 108.0 . .
C105 C107 C108 110.3(9) . .
C105 C107 H10M 109.6 . .
C108 C107 H10M 109.6 . .
C105 C107 H10N 109.6 . .
C108 C107 H10N 109.6 . .
H10M C107 H10N 108.1 . .
C107 C108 C110 110.4(9) . .
C107 C108 C109 109.3(10) . .
C110 C108 C109 107.4(9) . .
C107 C108 H10D 109.9 . .
C110 C108 H10D 109.9 . .
C109 C108 H10D 109.9 . .
C103 C109 C108 110.0(9) . .
C103 C109 H10O 109.7 . .
C108 C109 H10O 109.7 . .
C103 C109 H10P 109.7 . .
C108 C109 H10P 109.7 . .
H10O C109 H10P 108.2 . .
C108 C110 C101 111.1(8) . .
C108 C110 H11J 109.4 . .
C101 C110 H11J 109.4 . .
C108 C110 H11K 109.4 . .
C101 C110 H11K 109.4 . .
H11J C110 H11K 108.0 . .
C112 C111 P90 116.0(5) . .
C112 C111 H11D 108.3 . .
P90 C111 H11D 108.3 . .
C112 C111 H11E 108.3 . .
P90 C111 H11E 108.3 . .
H11D C111 H11E 107.4 . .
C113 C112 C111 110.9(7) . .
C113 C112 H11F 109.5 . .
C111 C112 H11F 109.5 . .
C113 C112 H11G 109.5 . .
C111 C112 H11G 109.5 . .
H11F C112 H11G 108.0 . .
C114 C113 C112 113.7(8) . .
C114 C113 H11H 108.8 . .
C112 C113 H11H 108.8 . .
C114 C113 H11I 108.8 . .
C112 C113 H11I 108.8 . .
H11H C113 H11I 107.7 . .
C113 C114 H11A 109.5 . .
C113 C114 H11B 109.5 . .
H11A C114 H11B 109.5 . .
C113 C114 H11C 109.5 . .
H11A C114 H11C 109.5 . .
H11B C114 H11C 109.5 . .
Cl4 C201 C201 78(3) . 2_566
Cl4 C201 Cl5 152(3) . .
C201 C201 Cl5 75(3) 2_566 .
Cl4 C201 Cl5 23.4(8) . 2_566
C201 C201 Cl5 54(2) 2_566 2_566
Cl5 C201 Cl5 129(2) . 2_566
Cl4 C201 Cl4 127(2) . 2_566
C201 C201 Cl4 49(2) 2_566 2_566
Cl5 C201 Cl4 26.2(7) . 2_566
Cl5 C201 Cl4 103.2(18) 2_566 2_566
Cl5 Cl4 C201 113(2) 2_566 .
Cl5 Cl4 C201 59.6(15) 2_566 2_566
C201 Cl4 C201 53(2) . 2_566
Cl4 Cl5 C201 94.2(17) 2_566 .
Cl4 Cl5 C201 43.8(14) 2_566 2_566
C201 Cl5 C201 51(2) . 2_566
Cl7 C202 Cl6 120.2(12) . .
Cl9 C203 Cl8 119.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.040(8) .
Pd1 Cl2 2.293(2) .
Pd1 Cl1 2.3248(19) .
Pd1 P30 2.3671(19) .
C1 N5 1.340(10) .
C1 N2 1.356(10) .
N2 C3 1.407(10) .
N2 C6 1.436(10) .
C3 C4 1.301(12) .
C3 H3A 0.9500 .
C4 N5 1.403(10) .
C4 H4A 0.9500 .
N5 C18 1.440(10) .
C6 C7 1.431(12) .
C6 C11 1.410(10) .
C7 C8 1.402(12) .
C7 C12 1.515(12) .
C8 C9 1.377(13) .
C8 H8A 0.9500 .
C9 C10 1.349(14) .
C9 H9A 0.9500 .
C10 C11 1.421(12) .
C10 H10A 0.9500 .
C11 C15 1.509(12) .
C12 C14 1.509(13) .
C12 C13 1.516(13) .
C12 H12A 1.0000 .
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 C16 1.524(14) .
C15 C17 1.539(13) .
C15 H15A 1.0000 .
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 C19 1.406(11) .
C18 C23 1.409(12) .
C19 C20 1.397(12) .
C19 C24 1.486(13) .
C20 C21 1.420(15) .
C20 H20A 0.9500 .
C21 C22 1.345(15) .
C21 H21A 0.9500 .
C22 C23 1.419(14) .
C22 H22A 0.9500 .
C23 C27 1.522(13) .
C24 C26 1.537(12) .
C24 C25 1.537(11) .
C24 H24A 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.514(14) .
C27 C28 1.562(14) .
C27 H27A 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
P30 C51 1.848(7) .
P30 C31 1.871(8) .
P30 C41 1.886(8) .
C31 C37 1.539(12) .
C31 C32 1.537(10) .
C31 C36 1.565(10) .
C32 C33 1.552(13) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C39 1.491(14) .
C33 C34 1.555(12) .
C33 H33A 1.0000 .
C34 C35A 1.533(12) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35A C40 1.515(13) .
C35A C36 1.542(11) .
C35A H35A 1.0000 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.556(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.512(13) .
C38 C40 1.543(11) .
C38 H38A 1.0000 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C46 1.528(11) .
C41 C50 1.517(10) .
C41 C42 1.573(10) .
C42 C43 1.502(13) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C48 1.552(13) .
C43 C44 1.537(14) .
C43 H43A 1.0000 .
C44 C45 1.536(13) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C49 1.523(11) .
C45 C46 1.533(13) .
C45 H45A 1.0000 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C49 1.515(13) .
C47 C50 1.516(12) .
C47 C48 1.525(13) .
C47 H47A 1.0000 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.569(13) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.529(11) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.492(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
Pd61 C61 2.037(7) .
Pd61 Cl62 2.303(2) .
Pd61 Cl61 2.320(2) .
Pd61 P90 2.3659(19) .
C61 N62 1.339(10) .
C61 N65 1.379(10) .
N62 C63 1.380(9) .
N62 C66 1.431(10) .
C63 C64 1.348(12) .
C63 H63A 0.9500 .
C64 N65 1.405(9) .
C64 H64A 0.9500 .
N65 C78 1.424(10) .
C66 C67 1.371(12) .
C66 C71 1.418(11) .
C67 C68 1.442(13) .
C67 C72 1.516(12) .
C68 C69 1.364(14) .
C68 H68A 0.9500 .
C69 C70 1.400(14) .
C69 H69A 0.9500 .
C70 C71 1.361(12) .
C70 H70A 0.9500 .
C71 C75 1.525(11) .
C72 C74 1.544(13) .
C72 C73 1.560(13) .
C72 H72A 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C77 1.530(11) .
C75 C76 1.529(11) .
C75 H75A 1.0000 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C83 1.400(12) .
C78 C79 1.397(11) .
C79 C80 1.390(13) .
C79 C84 1.528(13) .
C80 C81 1.386(14) .
C80 H80A 0.9500 .
C81 C82 1.402(13) .
C81 H81A 0.9500 .
C82 C83 1.390(12) .
C82 H82A 0.9500 .
C83 C87 1.524(11) .
C84 C86 1.516(15) .
C84 C85 1.567(13) .
C84 H84A 1.0000 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C89 1.517(12) .
C87 C88 1.531(11) .
C87 H87A 1.0000 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
P90 C111 1.841(7) .
P90 C101 1.873(8) .
P90 C91 1.886(8) .
C91 C97 1.527(11) .
C91 C96 1.542(11) .
C91 C92 1.547(11) .
C92 C93 1.520(13) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C99 1.534(13) .
C93 C94 1.573(15) .
C93 H93A 1.0000 .
C94 C95 1.487(14) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.514(12) .
C95 C100 1.554(14) .
C95 H95A 1.0000 .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.539(11) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.501(13) .
C98 C100 1.537(12) .
C98 H98A 1.0000 .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10E 0.9900 .
C100 H10F 0.9900 .
C101 C102 1.527(12) .
C101 C106 1.545(11) .
C101 C110 1.561(13) .
C102 C103 1.533(15) .
C102 H10G 0.9900 .
C102 H10H 0.9900 .
C103 C109 1.52(2) .
C103 C104 1.52(2) .
C103 H10B 1.0000 .
C104 C105 1.512(16) .
C104 H10I 0.9900 .
C104 H10J 0.9900 .
C105 C107 1.450(17) .
C105 C106 1.558(13) .
C105 H10C 1.0000 .
C106 H10K 0.9900 .
C106 H10L 0.9900 .
C107 C108 1.506(14) .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 C110 1.538(13) .
C108 C109 1.527(18) .
C108 H10D 1.0000 .
C109 H10O 0.9900 .
C109 H10P 0.9900 .
C110 H11J 0.9900 .
C110 H11K 0.9900 .
C111 C112 1.553(11) .
C111 H11D 0.9900 .
C111 H11E 0.9900 .
C112 C113 1.545(11) .
C112 H11F 0.9900 .
C112 H11G 0.9900 .
C113 C114 1.507(13) .
C113 H11H 0.9900 .
C113 H11I 0.9900 .
C114 H11A 0.9800 .
C114 H11B 0.9800 .
C114 H11C 0.9800 .
C201 Cl4 1.38(4) .
C201 C201 1.47(7) 2_566
C201 Cl5 1.55(4) .
C201 Cl5 1.84(4) 2_566
C201 Cl4 1.79(4) 2_566
Cl4 Cl5 0.793(12) 2_566
Cl4 C201 1.79(4) 2_566
Cl5 Cl4 0.793(12) 2_566
Cl5 C201 1.84(4) 2_566
C202 Cl7 1.666(16) .
C202 Cl6 1.649(15) .
C203 Cl9 1.709(16) .
C203 Cl8 1.647(16) .
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_4
Cl2 Pd1 C1 N5 -85.1(7) . .
Cl1 Pd1 C1 N5 92.1(7) . .
P30 Pd1 C1 N5 -71(5) . .
Cl2 Pd1 C1 N2 95.9(6) . .
Cl1 Pd1 C1 N2 -86.9(6) . .
P30 Pd1 C1 N2 110(5) . .
N5 C1 N2 C3 -0.2(8) . .
Pd1 C1 N2 C3 179.0(5) . .
N5 C1 N2 C6 174.0(7) . .
Pd1 C1 N2 C6 -6.8(11) . .
C1 N2 C3 C4 0.4(9) . .
C6 N2 C3 C4 -173.8(7) . .
N2 C3 C4 N5 -0.4(9) . .
N2 C1 N5 C4 -0.1(8) . .
Pd1 C1 N5 C4 -179.2(6) . .
N2 C1 N5 C18 -176.5(7) . .
Pd1 C1 N5 C18 4.4(11) . .
C3 C4 N5 C1 0.3(9) . .
C3 C4 N5 C18 176.6(7) . .
C1 N2 C6 C7 92.9(9) . .
C3 N2 C6 C7 -93.7(9) . .
C1 N2 C6 C11 -85.9(10) . .
C3 N2 C6 C11 87.4(10) . .
C11 C6 C7 C8 2.4(12) . .
N2 C6 C7 C8 -176.4(7) . .
C11 C6 C7 C12 -175.1(7) . .
N2 C6 C7 C12 6.1(11) . .
C6 C7 C8 C9 -0.1(13) . .
C12 C7 C8 C9 177.3(8) . .
C7 C8 C9 C10 -3.3(15) . .
C8 C9 C10 C11 4.5(16) . .
C7 C6 C11 C10 -1.3(12) . .
N2 C6 C11 C10 177.5(8) . .
C7 C6 C11 C15 174.2(7) . .
N2 C6 C11 C15 -7.0(12) . .
C9 C10 C11 C6 -2.2(14) . .
C9 C10 C11 C15 -177.7(9) . .
C8 C7 C12 C14 -89.7(10) . .
C6 C7 C12 C14 87.6(10) . .
C8 C7 C12 C13 33.2(11) . .
C6 C7 C12 C13 -149.5(8) . .
C6 C11 C15 C16 -90.3(10) . .
C10 C11 C15 C16 84.9(11) . .
C6 C11 C15 C17 147.2(8) . .
C10 C11 C15 C17 -37.5(12) . .
C1 N5 C18 C19 -88.3(9) . .
C4 N5 C18 C19 95.9(9) . .
C1 N5 C18 C23 93.5(9) . .
C4 N5 C18 C23 -82.3(10) . .
C23 C18 C19 C20 -2.0(11) . .
N5 C18 C19 C20 179.9(7) . .
C23 C18 C19 C24 172.1(7) . .
N5 C18 C19 C24 -6.0(11) . .
C18 C19 C20 C21 -0.3(12) . .
C24 C19 C20 C21 -174.5(8) . .
C19 C20 C21 C22 3.4(13) . .
C20 C21 C22 C23 -4.0(13) . .
C21 C22 C23 C18 1.7(12) . .
C21 C22 C23 C27 175.0(8) . .
C19 C18 C23 C22 1.4(11) . .
N5 C18 C23 C22 179.5(7) . .
C19 C18 C23 C27 -171.6(7) . .
N5 C18 C23 C27 6.5(11) . .
C18 C19 C24 C26 149.8(7) . .
C20 C19 C24 C26 -36.4(10) . .
C18 C19 C24 C25 -86.9(9) . .
C20 C19 C24 C25 86.9(9) . .
C22 C23 C27 C29 43.9(11) . .
C18 C23 C27 C29 -143.4(9) . .
C22 C23 C27 C28 -79.1(11) . .
C18 C23 C27 C28 93.7(10) . .
C1 Pd1 P30 C51 -39(5) . .
Cl2 Pd1 P30 C51 -24.2(3) . .
Cl1 Pd1 P30 C51 158.7(3) . .
C1 Pd1 P30 C31 -157(5) . .
Cl2 Pd1 P30 C31 -142.9(3) . .
Cl1 Pd1 P30 C31 40.0(3) . .
C1 Pd1 P30 C41 76(5) . .
Cl2 Pd1 P30 C41 90.2(3) . .
Cl1 Pd1 P30 C41 -86.9(3) . .
C51 P30 C31 C37 -83.9(5) . .
C41 P30 C31 C37 163.0(5) . .
Pd1 P30 C31 C37 39.3(5) . .
C51 P30 C31 C32 35.7(7) . .
C41 P30 C31 C32 -77.4(7) . .
Pd1 P30 C31 C32 158.9(5) . .
C51 P30 C31 C36 157.8(6) . .
C41 P30 C31 C36 44.7(7) . .
Pd1 P30 C31 C36 -79.1(6) . .
C37 C31 C32 C33 -57.3(9) . .
C36 C31 C32 C33 59.7(10) . .
P30 C31 C32 C33 -175.4(6) . .
C31 C32 C33 C39 59.0(9) . .
C31 C32 C33 C34 -60.3(10) . .
C39 C33 C34 C35A -57.5(10) . .
C32 C33 C34 C35A 60.9(10) . .
C33 C34 C35A C40 59.1(10) . .
C33 C34 C35A C36 -62.8(10) . .
C40 C35A C36 C31 -57.0(9) . .
C34 C35A C36 C31 63.1(9) . .
C37 C31 C36 C35A 56.3(8) . .
C32 C31 C36 C35A -60.7(9) . .
P30 C31 C36 C35A 173.1(6) . .
C32 C31 C37 C38 56.3(8) . .
C36 C31 C37 C38 -59.6(8) . .
P30 C31 C37 C38 179.6(5) . .
C31 C37 C38 C39 -57.5(9) . .
C31 C37 C38 C40 61.2(9) . .
C32 C33 C39 C38 -60.1(9) . .
C34 C33 C39 C38 57.7(9) . .
C40 C38 C39 C33 -58.4(10) . .
C37 C38 C39 C33 59.9(9) . .
C36 C35A C40 C38 58.5(9) . .
C34 C35A C40 C38 -60.8(9) . .
C39 C38 C40 C35A 59.6(9) . .
C37 C38 C40 C35A -59.2(9) . .
C51 P30 C41 C46 49.7(6) . .
C31 P30 C41 C46 161.7(5) . .
Pd1 P30 C41 C46 -69.2(5) . .
C51 P30 C41 C50 168.8(5) . .
C31 P30 C41 C50 -79.2(6) . .
Pd1 P30 C41 C50 49.9(6) . .
C51 P30 C41 C42 -67.5(6) . .
C31 P30 C41 C42 44.6(7) . .
Pd1 P30 C41 C42 173.7(5) . .
C46 C41 C42 C43 60.9(8) . .
C50 C41 C42 C43 -56.6(9) . .
P30 C41 C42 C43 179.3(6) . .
C41 C42 C43 C48 59.6(10) . .
C41 C42 C43 C44 -61.4(9) . .
C42 C43 C44 C45 59.0(9) . .
C48 C43 C44 C45 -61.8(9) . .
C43 C44 C45 C49 61.3(9) . .
C43 C44 C45 C46 -57.8(9) . .
C50 C41 C46 C45 56.1(9) . .
C42 C41 C46 C45 -61.5(8) . .
P30 C41 C46 C45 175.6(5) . .
C49 C45 C46 C41 -56.5(9) . .
C44 C45 C46 C41 62.0(9) . .
C42 C43 C48 C47 -62.5(10) . .
C44 C43 C48 C47 59.1(10) . .
C49 C47 C48 C43 -58.4(10) . .
C50 C47 C48 C43 62.5(10) . .
C50 C47 C49 C45 -61.3(9) . .
C48 C47 C49 C45 60.1(10) . .
C44 C45 C49 C47 -60.0(9) . .
C46 C45 C49 C47 58.8(9) . .
C49 C47 C50 C41 61.4(9) . .
C48 C47 C50 C41 -61.2(9) . .
C46 C41 C50 C47 -58.4(9) . .
C42 C41 C50 C47 56.6(9) . .
P30 C41 C50 C47 -176.7(6) . .
C31 P30 C51 C52 67.1(7) . .
C41 P30 C51 C52 -174.4(6) . .
Pd1 P30 C51 C52 -59.1(6) . .
P30 C51 C52 C53 156.5(6) . .
C51 C52 C53 C54 64.6(11) . .
Cl62 Pd61 C61 N62 -75.4(7) . .
Cl61 Pd61 C61 N62 99.3(7) . .
P90 Pd61 C61 N62 -145(9) . .
Cl62 Pd61 C61 N65 108.4(6) . .
Cl61 Pd61 C61 N65 -76.9(6) . .
P90 Pd61 C61 N65 39(10) . .
N65 C61 N62 C63 -0.2(8) . .
Pd61 C61 N62 C63 -176.9(5) . .
N65 C61 N62 C66 -177.3(6) . .
Pd61 C61 N62 C66 5.9(10) . .
C61 N62 C63 C64 -0.6(8) . .
C66 N62 C63 C64 176.5(7) . .
N62 C63 C64 N65 1.2(8) . .
N62 C61 N65 C64 0.9(8) . .
Pd61 C61 N65 C64 177.9(5) . .
N62 C61 N65 C78 171.3(7) . .
Pd61 C61 N65 C78 -11.8(10) . .
C63 C64 N65 C61 -1.3(8) . .
C63 C64 N65 C78 -171.7(7) . .
C61 N62 C66 C67 97.3(9) . .
C63 N62 C66 C67 -79.4(9) . .
C61 N62 C66 C71 -81.6(9) . .
C63 N62 C66 C71 101.6(8) . .
N62 C66 C67 C68 -173.1(7) . .
C71 C66 C67 C68 5.8(11) . .
N62 C66 C67 C72 8.8(11) . .
C71 C66 C67 C72 -172.3(7) . .
C66 C67 C68 C69 -1.1(12) . .
C72 C67 C68 C69 177.1(8) . .
C67 C68 C69 C70 -3.7(13) . .
C68 C69 C70 C71 4.0(13) . .
C69 C70 C71 C66 0.5(12) . .
C69 C70 C71 C75 -174.9(7) . .
C67 C66 C71 C70 -5.6(11) . .
N62 C66 C71 C70 173.3(7) . .
C67 C66 C71 C75 169.9(7) . .
N62 C66 C71 C75 -11.2(10) . .
C66 C67 C72 C74 94.1(11) . .
C68 C67 C72 C74 -84.0(10) . .
C66 C67 C72 C73 -143.4(9) . .
C68 C67 C72 C73 38.6(11) . .
C70 C71 C75 C77 -27.3(11) . .
C66 C71 C75 C77 157.5(7) . .
C70 C71 C75 C76 97.8(9) . .
C66 C71 C75 C76 -77.4(9) . .
C61 N65 C78 C83 101.4(9) . .
C64 N65 C78 C83 -89.7(9) . .
C61 N65 C78 C79 -78.5(9) . .
C64 N65 C78 C79 90.4(9) . .
C83 C78 C79 C80 -3.2(12) . .
N65 C78 C79 C80 176.6(7) . .
C83 C78 C79 C84 171.0(7) . .
N65 C78 C79 C84 -9.1(11) . .
C78 C79 C80 C81 -0.8(12) . .
C84 C79 C80 C81 -175.0(8) . .
C79 C80 C81 C82 3.9(14) . .
C80 C81 C82 C83 -3.1(13) . .
C79 C78 C83 C82 4.0(11) . .
N65 C78 C83 C82 -175.9(7) . .
C79 C78 C83 C87 -172.7(7) . .
N65 C78 C83 C87 7.4(11) . .
C81 C82 C83 C78 -0.8(12) . .
C81 C82 C83 C87 176.1(7) . .
C80 C79 C84 C86 82.8(10) . .
C78 C79 C84 C86 -91.3(10) . .
C80 C79 C84 C85 -39.6(11) . .
C78 C79 C84 C85 146.3(8) . .
C78 C83 C87 C89 -146.5(8) . .
C82 C83 C87 C89 36.8(10) . .
C78 C83 C87 C88 89.4(9) . .
C82 C83 C87 C88 -87.3(9) . .
C61 Pd61 P90 C111 48(9) . .
Cl62 Pd61 P90 C111 -21.4(3) . .
Cl61 Pd61 P90 C111 163.8(3) . .
C61 Pd61 P90 C101 162(9) . .
Cl62 Pd61 P90 C101 91.8(3) . .
Cl61 Pd61 P90 C101 -83.0(3) . .
C61 Pd61 P90 C91 -71(9) . .
Cl62 Pd61 P90 C91 -140.2(3) . .
Cl61 Pd61 P90 C91 44.9(3) . .
C111 P90 C91 C97 -87.3(6) . .
C101 P90 C91 C97 162.4(5) . .
Pd61 P90 C91 C97 35.4(6) . .
C111 P90 C91 C96 31.9(6) . .
C101 P90 C91 C96 -78.4(6) . .
Pd61 P90 C91 C96 154.6(5) . .
C111 P90 C91 C92 153.5(5) . .
C101 P90 C91 C92 43.3(6) . .
Pd61 P90 C91 C92 -83.7(6) . .
C97 C91 C92 C93 58.6(8) . .
C96 C91 C92 C93 -57.8(9) . .
P90 C91 C92 C93 177.7(6) . .
C91 C92 C93 C99 -58.9(10) . .
C91 C92 C93 C94 59.9(9) . .
C92 C93 C94 C95 -59.2(10) . .
C99 C93 C94 C95 60.7(10) . .
C93 C94 C95 C96 58.9(10) . .
C93 C94 C95 C100 -61.6(10) . .
C94 C95 C96 C91 -60.4(10) . .
C100 C95 C96 C91 61.0(10) . .
C97 C91 C96 C95 -58.9(9) . .
C92 C91 C96 C95 57.4(9) . .
P90 C91 C96 C95 -177.9(6) . .
C96 C91 C97 C98 57.1(9) . .
C92 C91 C97 C98 -58.8(9) . .
P90 C91 C97 C98 178.9(6) . .
C91 C97 C98 C99 60.1(9) . .
C91 C97 C98 C100 -59.8(9) . .
C97 C98 C99 C93 -58.8(10) . .
C100 C98 C99 C93 61.5(10) . .
C92 C93 C99 C98 59.0(11) . .
C94 C93 C99 C98 -61.0(9) . .
C96 C95 C100 C98 -60.5(10) . .
C94 C95 C100 C98 61.6(10) . .
C99 C98 C100 C95 -59.9(10) . .
C97 C98 C100 C95 60.2(10) . .
C111 P90 C101 C102 -67.3(8) . .
C91 P90 C101 C102 44.5(8) . .
Pd61 P90 C101 C102 173.7(6) . .
C111 P90 C101 C106 167.8(6) . .
C91 P90 C101 C106 -80.5(7) . .
Pd61 P90 C101 C106 48.7(7) . .
C111 P90 C101 C110 53.3(7) . .
C91 P90 C101 C110 165.1(6) . .
Pd61 P90 C101 C110 -65.8(6) . .
C106 C101 C102 C103 -54.8(12) . .
C110 C101 C102 C103 59.1(12) . .
P90 C101 C102 C103 179.9(9) . .
C101 C102 C103 C109 -61.4(12) . .
C101 C102 C103 C104 59.1(15) . .
C109 C103 C104 C105 58.0(13) . .
C102 C103 C104 C105 -63.0(16) . .
C103 C104 C105 C107 -58.9(13) . .
C103 C104 C105 C106 61.4(14) . .
C102 C101 C106 C105 56.8(11) . .
C110 C101 C106 C105 -58.9(10) . .
P90 C101 C106 C105 -175.3(7) . .
C107 C105 C106 C101 63.0(11) . .
C104 C105 C106 C101 -59.9(12) . .
C104 C105 C107 C108 58.5(12) . .
C106 C105 C107 C108 -61.1(11) . .
C105 C107 C108 C110 60.4(13) . .
C105 C107 C108 C109 -57.4(11) . .
C102 C103 C109 C108 62.2(12) . .
C104 C103 C109 C108 -60.0(12) . .
C107 C108 C109 C103 59.1(12) . .
C110 C108 C109 C103 -60.7(12) . .
C107 C108 C110 C101 -58.9(13) . .
C109 C108 C110 C101 60.2(11) . .
C102 C101 C110 C108 -60.0(11) . .
C106 C101 C110 C108 57.1(10) . .
P90 C101 C110 C108 174.9(7) . .
C101 P90 C111 C112 -178.3(6) . .
C91 P90 C111 C112 64.4(6) . .
Pd61 P90 C111 C112 -60.2(6) . .
P90 C111 C112 C113 163.3(6) . .
C111 C112 C113 C114 177.2(8) . .
C201 C201 Cl4 Cl5 6(4) 2_566 2_566
Cl5 C201 Cl4 Cl5 11(8) . 2_566
Cl4 C201 Cl4 Cl5 6(4) 2_566 2_566
Cl5 C201 Cl4 C201 6(4) . 2_566
Cl5 C201 Cl4 C201 -6(4) 2_566 2_566
Cl4 C201 Cl4 C201 0.000(6) 2_566 2_566
Cl4 C201 Cl5 Cl4 -11(7) . 2_566
C201 C201 Cl5 Cl4 -5(3) 2_566 2_566
Cl5 C201 Cl5 Cl4 -5(3) 2_566 2_566
Cl4 C201 Cl5 C201 -6(4) . 2_566
Cl5 C201 Cl5 C201 0.000(6) 2_566 2_566
Cl4 C201 Cl5 C201 5(3) 2_566 2_566
