#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029785.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_7029785
loop_
_publ_author_name
'Yang, Jin'
'Li, Pinhua'
'Zhang, Yicheng'
'Wang, Lei'
_publ_section_title
;
 Dinuclear NHC-palladium complexes containing phosphine spacers:
 synthesis, X-ray structures and their catalytic activities towards the
 Hiyama coupling reaction.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7166
_journal_page_last               7175
_journal_paper_doi               10.1039/c4dt00180j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C80 H96 Cl4 N4 P2 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H100 Cl8 N4 P2 Pd2'
_chemical_formula_weight         1700.00
_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                99.380(7)
_cell_angle_beta                 90.260(8)
_cell_angle_gamma                119.210(7)
_cell_formula_units_Z            2
_cell_length_a                   13.168(6)
_cell_length_b                   13.479(7)
_cell_length_c                   28.285(13)
_cell_measurement_reflns_used    8668
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1033
_cell_measurement_theta_min      2.4148
_cell_volume                     4303(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω 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  0.2229
_diffrn_reflns_av_unetI/netI     0.1551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+58.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                10500
_reflns_number_total             14904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00180j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029785.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029785
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
Pd1 Pd 0.39568(6) 0.48707(6) 0.37983(3) 0.0318(2) Uani 1 1 d .
Pd2 Pd 0.90856(6) 0.51283(6) 0.12025(3) 0.0313(2) Uani 1 1 d .
P1 P 0.5149(2) 0.4475(2) 0.42276(10) 0.0350(6) Uani 1 1 d .
P2 P 1.0680(2) 0.5526(2) 0.07711(10) 0.0337(6) Uani 1 1 d .
Cl1 Cl 0.2600(2) 0.4357(3) 0.43459(11) 0.0489(7) Uani 1 1 d .
Cl2 Cl 0.5210(2) 0.5200(3) 0.32008(11) 0.0503(7) Uani 1 1 d .
Cl3 Cl 0.8236(2) 0.5637(3) 0.06576(11) 0.0485(7) Uani 1 1 d .
Cl4 Cl 1.0017(2) 0.4805(3) 0.17969(11) 0.0505(7) Uani 1 1 d .
N1 N 0.2123(7) 0.4766(7) 0.3096(4) 0.042(2) Uani 1 1 d .
N2 N 0.3425(7) 0.6500(7) 0.3395(3) 0.038(2) Uani 1 1 d .
N3 N 0.6920(7) 0.3497(7) 0.1608(3) 0.036(2) Uani 1 1 d .
N4 N 0.7350(7) 0.5231(7) 0.1907(3) 0.038(2) Uani 1 1 d .
C1 C 0.3050(8) 0.5378(8) 0.3410(3) 0.030(2) Uani 1 1 d .
C2 C 0.2728(10) 0.6576(10) 0.3050(5) 0.047(3) Uani 1 1 d .
H2 H 0.2805 0.7248 0.2967 0.057 Uiso 1 1 calc R
C3 C 0.1926(10) 0.5492(10) 0.2860(5) 0.054(3) Uani 1 1 d .
H3 H 0.1341 0.5263 0.2614 0.065 Uiso 1 1 calc R
C4 C 0.1335(9) 0.3535(9) 0.3049(4) 0.039(2) Uani 1 1 d .
C5 C 0.1583(9) 0.2761(10) 0.2766(4) 0.048(3) Uani 1 1 d .
C6 C 0.0832(11) 0.1595(10) 0.2753(5) 0.062(4) Uani 1 1 d .
H6 H 0.0987 0.1051 0.2572 0.075 Uiso 1 1 calc R
C7 C -0.0134(11) 0.1230(10) 0.3003(5) 0.060(4) Uani 1 1 d .
H7 H -0.0634 0.0442 0.2986 0.072 Uiso 1 1 calc R
C8 C -0.0370(10) 0.2010(10) 0.3278(5) 0.053(3) Uani 1 1 d .
H8 H -0.1027 0.1745 0.3448 0.064 Uiso 1 1 calc R
C9 C 0.0349(9) 0.3192(9) 0.3308(4) 0.043(3) Uani 1 1 d .
C10 C 0.2590(11) 0.3155(11) 0.2449(6) 0.066(4) Uani 1 1 d .
H10 H 0.3153 0.3968 0.2580 0.079 Uiso 1 1 calc R
C11 C 0.3224(15) 0.2450(16) 0.2460(10) 0.146(12) Uani 1 1 d .
H11A H 0.2708 0.1659 0.2309 0.219 Uiso 1 1 calc R
H11B H 0.3449 0.2482 0.2788 0.219 Uiso 1 1 calc R
H11C H 0.3908 0.2769 0.2289 0.219 Uiso 1 1 calc R
C12 C 0.2161(16) 0.3082(19) 0.1948(6) 0.118(9) Uani 1 1 d .
H12A H 0.1612 0.2291 0.1810 0.176 Uiso 1 1 calc R
H12B H 0.2809 0.3368 0.1756 0.176 Uiso 1 1 calc R
H12C H 0.1785 0.3541 0.1955 0.176 Uiso 1 1 calc R
C13 C 0.0012(10) 0.4031(11) 0.3593(6) 0.064(4) Uani 1 1 d .
H13 H 0.0711 0.4800 0.3654 0.077 Uiso 1 1 calc R
C14 C -0.0404(13) 0.3741(15) 0.4074(6) 0.083(5) Uani 1 1 d .
H14A H -0.1120 0.3013 0.4025 0.124 Uiso 1 1 calc R
H14B H -0.0537 0.4336 0.4246 0.124 Uiso 1 1 calc R
H14C H 0.0178 0.3690 0.4257 0.124 Uiso 1 1 calc R
C15 C -0.0903(14) 0.4093(14) 0.3288(7) 0.089(6) Uani 1 1 d .
H15A H -0.0646 0.4221 0.2976 0.134 Uiso 1 1 calc R
H15B H -0.1013 0.4719 0.3442 0.134 Uiso 1 1 calc R
H15C H -0.1629 0.3378 0.3255 0.134 Uiso 1 1 calc R
C16 C 0.4312(8) 0.7485(8) 0.3732(4) 0.037(2) Uani 1 1 d .
C17 C 0.4009(10) 0.7744(9) 0.4196(5) 0.049(3) Uani 1 1 d .
C18 C 0.4882(11) 0.8655(11) 0.4518(5) 0.057(3) Uani 1 1 d .
H18 H 0.4717 0.8834 0.4830 0.069 Uiso 1 1 calc R
C19 C 0.5987(11) 0.9302(11) 0.4388(5) 0.065(4) Uani 1 1 d .
H19 H 0.6561 0.9915 0.4610 0.078 Uiso 1 1 calc R
C20 C 0.6247(10) 0.9044(10) 0.3928(5) 0.057(3) Uani 1 1 d .
H20 H 0.7000 0.9488 0.3846 0.068 Uiso 1 1 calc R
C21 C 0.5427(9) 0.8151(9) 0.3590(4) 0.042(3) Uani 1 1 d .
C22 C 0.2752(11) 0.7127(10) 0.4320(5) 0.057(4) Uani 1 1 d .
H22 H 0.2372 0.6339 0.4130 0.069 Uiso 1 1 calc R
C23 C 0.2674(16) 0.7027(14) 0.4855(6) 0.088(6) Uani 1 1 d .
H23A H 0.2868 0.7764 0.5047 0.132 Uiso 1 1 calc R
H23B H 0.3212 0.6792 0.4952 0.132 Uiso 1 1 calc R
H23C H 0.1894 0.6463 0.4900 0.132 Uiso 1 1 calc R
C24 C 0.2098(14) 0.7697(16) 0.4183(8) 0.092(6) Uani 1 1 d .
H24A H 0.2471 0.8485 0.4353 0.138 Uiso 1 1 calc R
H24B H 0.1309 0.7291 0.4265 0.138 Uiso 1 1 calc R
H24C H 0.2092 0.7684 0.3842 0.138 Uiso 1 1 calc R
C25 C 0.5729(11) 0.7919(10) 0.3083(5) 0.053(3) Uani 1 1 d .
H25 H 0.5143 0.7131 0.2929 0.063 Uiso 1 1 calc R
C26 C 0.5674(16) 0.8768(14) 0.2795(6) 0.083(5) Uani 1 1 d .
H26A H 0.4900 0.8666 0.2784 0.125 Uiso 1 1 calc R
H26B H 0.5865 0.8620 0.2474 0.125 Uiso 1 1 calc R
H26C H 0.6223 0.9547 0.2949 0.125 Uiso 1 1 calc R
C27 C 0.6935(11) 0.8009(12) 0.3079(6) 0.070(4) Uani 1 1 d .
H27A H 0.7528 0.8792 0.3205 0.105 Uiso 1 1 calc R
H27B H 0.7063 0.7786 0.2754 0.105 Uiso 1 1 calc R
H27C H 0.6970 0.7505 0.3274 0.105 Uiso 1 1 calc R
C28 C 0.6684(9) 0.5573(10) 0.4284(4) 0.042(3) Uani 1 1 d .
C29 C 0.6944(10) 0.6675(11) 0.4239(5) 0.057(3) Uani 1 1 d .
H29 H 0.6347 0.6816 0.4157 0.069 Uiso 1 1 calc R
C30 C 0.8088(12) 0.7570(11) 0.4314(6) 0.066(4) Uani 1 1 d .
H30 H 0.8266 0.8317 0.4290 0.079 Uiso 1 1 calc R
C31 C 0.8958(11) 0.7338(14) 0.4426(6) 0.075(5) Uani 1 1 d .
H31 H 0.9734 0.7928 0.4469 0.090 Uiso 1 1 calc R
C32 C 0.8694(11) 0.6254(14) 0.4473(7) 0.079(5) Uani 1 1 d .
H32 H 0.9282 0.6107 0.4562 0.095 Uiso 1 1 calc R
C33 C 0.7557(10) 0.5378(13) 0.4388(5) 0.060(4) Uani 1 1 d .
H33 H 0.7386 0.4629 0.4404 0.073 Uiso 1 1 calc R
C34 C 0.5102(9) 0.3112(6) 0.4001(3) 0.053(3) Uani 1 1 d G
C35 C 0.5610(11) 0.2995(9) 0.3581(4) 0.103(7) Uani 1 1 d G
H35 H 0.5991 0.3619 0.3425 0.124 Uiso 1 1 calc R
C36 C 0.5550(14) 0.1946(11) 0.3395(4) 0.122(9) Uani 1 1 d G
H36 H 0.5890 0.1867 0.3114 0.146 Uiso 1 1 calc R
C37 C 0.4981(15) 0.1013(8) 0.3628(5) 0.127(9) Uani 1 1 d G
H37 H 0.4940 0.0311 0.3503 0.152 Uiso 1 1 calc R
C38 C 0.4472(14) 0.1130(7) 0.4048(5) 0.146(11) Uani 1 1 d G
H38 H 0.4091 0.0506 0.4204 0.175 Uiso 1 1 calc R
C39 C 0.4532(11) 0.2180(8) 0.4234(4) 0.101(7) Uani 1 1 d G
H39 H 0.4192 0.2258 0.4515 0.121 Uiso 1 1 calc R
C40 C 0.4874(9) 0.4404(8) 0.4854(4) 0.036(2) Uani 1 1 d .
H40A H 0.4066 0.3832 0.4870 0.043 Uiso 1 1 calc R
H40B H 0.5366 0.4160 0.4997 0.043 Uiso 1 1 calc R
C41 C 0.7655(8) 0.4615(8) 0.1579(4) 0.030(2) Uani 1 1 d .
C42 C 0.6428(10) 0.4505(10) 0.2136(4) 0.046(3) Uani 1 1 d .
H42 H 0.6073 0.4730 0.2381 0.055 Uiso 1 1 calc R
C43 C 0.6147(10) 0.3441(9) 0.1944(5) 0.048(3) Uani 1 1 d .
H43 H 0.5538 0.2771 0.2020 0.057 Uiso 1 1 calc R
C44 C 0.6822(8) 0.2502(8) 0.1268(4) 0.037(2) Uani 1 1 d .
C45 C 0.6252(9) 0.2253(9) 0.0812(4) 0.044(3) Uani 1 1 d .
C46 C 0.6211(11) 0.1341(10) 0.0483(5) 0.057(3) Uani 1 1 d .
H46 H 0.5854 0.1157 0.0173 0.069 Uiso 1 1 calc R
C47 C 0.6688(13) 0.0717(11) 0.0612(6) 0.067(4) Uani 1 1 d .
H47 H 0.6675 0.0127 0.0385 0.080 Uiso 1 1 calc R
C48 C 0.7188(11) 0.0947(10) 0.1071(5) 0.057(3) Uani 1 1 d .
H48 H 0.7473 0.0484 0.1155 0.068 Uiso 1 1 calc R
C49 C 0.7278(9) 0.1868(8) 0.1416(4) 0.041(3) Uani 1 1 d .
C50 C 0.5648(11) 0.2888(11) 0.0679(6) 0.060(4) Uani 1 1 d .
H50 H 0.6065 0.3680 0.0865 0.071 Uiso 1 1 calc R
C51 C 0.4396(13) 0.2292(18) 0.0828(8) 0.105(7) Uani 1 1 d .
H51A H 0.3971 0.1514 0.0649 0.157 Uiso 1 1 calc R
H51B H 0.4013 0.2712 0.0762 0.157 Uiso 1 1 calc R
H51C H 0.4423 0.2278 0.1166 0.157 Uiso 1 1 calc R
C52 C 0.5620(16) 0.2952(15) 0.0157(6) 0.088(5) Uani 1 1 d .
H52A H 0.6383 0.3186 0.0052 0.132 Uiso 1 1 calc R
H52B H 0.5389 0.3507 0.0110 0.132 Uiso 1 1 calc R
H52C H 0.5070 0.2206 -0.0026 0.132 Uiso 1 1 calc R
C53 C 0.7803(11) 0.2075(10) 0.1913(5) 0.054(3) Uani 1 1 d .
H53 H 0.8004 0.2861 0.2070 0.065 Uiso 1 1 calc R
C54 C 0.6939(14) 0.1237(13) 0.2206(6) 0.082(5) Uani 1 1 d .
H54A H 0.6229 0.1273 0.2196 0.123 Uiso 1 1 calc R
H54B H 0.7270 0.1444 0.2534 0.123 Uiso 1 1 calc R
H54C H 0.6771 0.0464 0.2073 0.123 Uiso 1 1 calc R
C55 C 0.8911(13) 0.1988(12) 0.1935(6) 0.072(4) Uani 1 1 d .
H55A H 0.8708 0.1188 0.1871 0.108 Uiso 1 1 calc R
H55B H 0.9327 0.2349 0.2249 0.108 Uiso 1 1 calc R
H55C H 0.9398 0.2372 0.1697 0.108 Uiso 1 1 calc R
C56 C 0.7802(9) 0.6461(8) 0.1956(4) 0.036(2) Uani 1 1 d .
C57 C 0.8822(10) 0.7230(9) 0.2238(4) 0.046(3) Uani 1 1 d .
C58 C 0.9239(11) 0.8393(11) 0.2253(5) 0.057(3) Uani 1 1 d .
H58 H 0.9933 0.8934 0.2439 0.068 Uiso 1 1 calc R
C59 C 0.8637(12) 0.8765(10) 0.1994(5) 0.060(4) Uani 1 1 d .
H59 H 0.8934 0.9550 0.1998 0.072 Uiso 1 1 calc R
C60 C 0.7606(12) 0.7967(11) 0.1735(5) 0.058(3) Uani 1 1 d .
H60 H 0.7190 0.8225 0.1573 0.069 Uiso 1 1 calc R
C61 C 0.7152(10) 0.6797(10) 0.1701(5) 0.048(3) Uani 1 1 d .
C62 C 0.9439(13) 0.6856(13) 0.2555(6) 0.071(4) Uani 1 1 d .
H62 H 0.9194 0.6047 0.2417 0.085 Uiso 1 1 calc R
C63 C 1.0745(15) 0.7520(17) 0.2562(10) 0.136(10) Uani 1 1 d .
H63A H 1.0983 0.7183 0.2291 0.204 Uiso 1 1 calc R
H63B H 1.1095 0.7491 0.2854 0.204 Uiso 1 1 calc R
H63C H 1.0993 0.8311 0.2546 0.204 Uiso 1 1 calc R
C64 C 0.905(2) 0.6873(18) 0.3066(6) 0.116(8) Uani 1 1 d .
H64A H 0.8302 0.6198 0.3067 0.174 Uiso 1 1 calc R
H64B H 0.8987 0.7555 0.3167 0.174 Uiso 1 1 calc R
H64C H 0.9613 0.6877 0.3283 0.174 Uiso 1 1 calc R
C65 C 0.5983(11) 0.5975(11) 0.1406(6) 0.062(4) Uani 1 1 d .
H65 H 0.5913 0.5206 0.1346 0.074 Uiso 1 1 calc R
C66 C 0.5871(14) 0.6248(15) 0.0929(6) 0.076(4) Uani 1 1 d .
H66A H 0.5831 0.6949 0.0970 0.113 Uiso 1 1 calc R
H66B H 0.5173 0.5625 0.0745 0.113 Uiso 1 1 calc R
H66C H 0.6538 0.6348 0.0761 0.113 Uiso 1 1 calc R
C67 C 0.4996(12) 0.5893(15) 0.1711(7) 0.093(6) Uani 1 1 d .
H67A H 0.5068 0.6645 0.1799 0.139 Uiso 1 1 calc R
H67B H 0.5047 0.5615 0.1997 0.139 Uiso 1 1 calc R
H67C H 0.4255 0.5368 0.1529 0.139 Uiso 1 1 calc R
C68 C 1.1986(6) 0.6894(6) 0.1002(3) 0.050(3) Uani 1 1 d G
C69 C 1.2343(9) 0.7818(8) 0.0763(4) 0.107(7) Uani 1 1 d G
H69 H 1.1916 0.7733 0.0482 0.128 Uiso 1 1 calc R
C70 C 1.3338(11) 0.8869(7) 0.0945(5) 0.131(9) Uani 1 1 d G
H70 H 1.3577 0.9487 0.0785 0.157 Uiso 1 1 calc R
C71 C 1.3976(8) 0.8996(8) 0.1365(5) 0.114(8) Uani 1 1 d G
H71 H 1.4642 0.9699 0.1487 0.137 Uiso 1 1 calc R
C72 C 1.3619(9) 0.8072(12) 0.1604(4) 0.130(9) Uani 1 1 d G
H72 H 1.4046 0.8157 0.1885 0.156 Uiso 1 1 calc R
C73 C 1.2624(9) 0.7021(9) 0.1422(4) 0.101(6) Uani 1 1 d G
H73 H 1.2385 0.6404 0.1582 0.122 Uiso 1 1 calc R
C74 C 1.1096(9) 0.4435(10) 0.0716(4) 0.042(3) Uani 1 1 d .
C75 C 1.2197(10) 0.4612(11) 0.0612(5) 0.057(3) Uani 1 1 d .
H75 H 1.2789 0.5356 0.0599 0.069 Uiso 1 1 calc R
C76 C 1.2429(13) 0.3729(15) 0.0530(6) 0.074(4) Uani 1 1 d .
H76 H 1.3156 0.3863 0.0440 0.089 Uiso 1 1 calc R
C77 C 1.1612(14) 0.2654(13) 0.0579(6) 0.071(4) Uani 1 1 d .
H77 H 1.1796 0.2063 0.0536 0.086 Uiso 1 1 calc R
C78 C 1.0520(13) 0.2421(11) 0.0691(6) 0.065(4) Uani 1 1 d .
H78 H 0.9957 0.1678 0.0722 0.078 Uiso 1 1 calc R
C79 C 1.0272(11) 0.3324(10) 0.0759(5) 0.053(3) Uani 1 1 d .
H79 H 0.9530 0.3175 0.0834 0.064 Uiso 1 1 calc R
C80 C 1.0470(8) 0.5580(8) 0.0141(4) 0.038(2) Uani 1 1 d .
H80A H 1.0251 0.6163 0.0121 0.046 Uiso 1 1 calc R
H80B H 1.1201 0.5803 -0.0002 0.046 Uiso 1 1 calc R
C81 C 0.091(3) 0.134(2) 0.4280(13) 0.195(16) Uani 1 1 d .
H81A H 0.1074 0.1752 0.4013 0.235 Uiso 1 1 calc R
H81B H 0.1429 0.1887 0.4559 0.235 Uiso 1 1 calc R
C82 C 0.955(3) 0.863(2) 0.0718(13) 0.192(17) Uani 1 1 d .
H82A H 0.9280 0.8165 0.0966 0.230 Uiso 1 1 calc R
H82B H 0.9565 0.8142 0.0428 0.230 Uiso 1 1 calc R
Cl5 Cl -0.0529(8) 0.0883(7) 0.4402(4) 0.196(4) Uani 1 1 d .
Cl6 Cl 0.1190(14) 0.0321(12) 0.4152(10) 0.458(18) Uani 1 1 d .
Cl7 Cl 0.8571(10) 0.9101(7) 0.0603(4) 0.202(5) Uani 1 1 d .
Cl8 Cl 1.0883(13) 0.9690(12) 0.0891(10) 0.436(16) 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'
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
C1 Pd1 P1 174.0(3) .
C1 Pd1 Cl1 91.8(3) .
P1 Pd1 Cl1 92.40(11) .
C1 Pd1 Cl2 88.0(3) .
P1 Pd1 Cl2 88.28(11) .
Cl1 Pd1 Cl2 174.16(11) .
C41 Pd2 Cl3 90.7(3) .
C41 Pd2 Cl4 89.2(3) .
Cl3 Pd2 Cl4 174.11(11) .
C41 Pd2 P2 174.3(3) .
Cl3 Pd2 P2 92.53(11) .
Cl4 Pd2 P2 88.13(11) .
C34 P1 C28 105.5(5) .
C34 P1 C40 103.1(5) .
C28 P1 C40 101.8(5) .
C34 P1 Pd1 115.8(4) .
C28 P1 Pd1 113.8(4) .
C40 P1 Pd1 115.3(4) .
C74 P2 C68 106.6(5) .
C74 P2 C80 100.9(5) .
C68 P2 C80 103.6(4) .
C74 P2 Pd2 113.5(4) .
C68 P2 Pd2 115.1(3) .
C80 P2 Pd2 115.6(3) .
C1 N1 C3 110.1(9) .
C1 N1 C4 124.7(10) .
C3 N1 C4 124.7(10) .
C1 N2 C2 109.9(8) .
C1 N2 C16 125.4(9) .
C2 N2 C16 124.2(9) .
C41 N3 C43 109.8(8) .
C41 N3 C44 124.2(8) .
C43 N3 C44 125.0(8) .
C41 N4 C42 110.4(8) .
C41 N4 C56 123.9(8) .
C42 N4 C56 125.0(8) .
N1 C1 N2 106.3(9) .
N1 C1 Pd1 130.5(8) .
N2 C1 Pd1 122.7(7) .
C3 C2 N2 106.1(10) .
C2 C3 N1 107.5(11) .
C5 C4 C9 123.2(9) .
C5 C4 N1 119.7(9) .
C9 C4 N1 117.1(9) .
C4 C5 C6 117.4(10) .
C4 C5 C10 122.0(10) .
C6 C5 C10 120.5(10) .
C7 C6 C5 121.0(11) .
C8 C7 C6 120.7(11) .
C7 C8 C9 121.3(11) .
C8 C9 C4 116.5(10) .
C8 C9 C13 119.6(10) .
C4 C9 C13 123.9(10) .
C12 C10 C5 110.4(12) .
C12 C10 C11 111.9(16) .
C5 C10 C11 110.8(15) .
C14 C13 C15 110.9(12) .
C14 C13 C9 113.6(13) .
C15 C13 C9 109.4(12) .
C21 C16 C17 122.2(10) .
C21 C16 N2 119.7(9) .
C17 C16 N2 118.1(9) .
C18 C17 C16 117.1(10) .
C18 C17 C22 121.2(11) .
C16 C17 C22 121.5(11) .
C19 C18 C17 121.4(12) .
C18 C19 C20 120.0(12) .
C21 C20 C19 121.9(11) .
C20 C21 C16 117.3(11) .
C20 C21 C25 120.5(10) .
C16 C21 C25 122.2(10) .
C24 C22 C17 111.3(11) .
C24 C22 C23 110.7(13) .
C17 C22 C23 112.3(14) .
C21 C25 C27 112.0(12) .
C21 C25 C26 109.5(10) .
C27 C25 C26 110.5(11) .
C33 C28 C29 119.2(11) .
C33 C28 P1 123.4(10) .
C29 C28 P1 117.3(9) .
C28 C29 C30 120.2(13) .
C31 C30 C29 118.9(13) .
C32 C31 C30 120.5(13) .
C31 C32 C33 119.5(15) .
C28 C33 C32 121.6(14) .
C35 C34 C39 120.0 .
C35 C34 P1 119.3(5) .
C39 C34 P1 120.7(5) .
C36 C35 C34 120.0 .
C35 C36 C37 120.0 .
C38 C37 C36 120.0 .
C39 C38 C37 120.0 .
C38 C39 C34 120.0 .
C40 C40 P1 111.5(10) 2_666
N4 C41 N3 105.0(8) .
N4 C41 Pd2 130.5(7) .
N3 C41 Pd2 123.4(6) .
C43 C42 N4 107.2(9) .
C42 C43 N3 107.5(9) .
C49 C44 C45 124.1(10) .
C49 C44 N3 118.7(10) .
C45 C44 N3 117.2(10) .
C44 C45 C46 116.9(11) .
C44 C45 C50 122.6(10) .
C46 C45 C50 120.4(12) .
C47 C46 C45 120.6(14) .
C46 C47 C48 120.8(12) .
C47 C48 C49 121.3(12) .
C44 C49 C48 116.0(12) .
C44 C49 C53 124.2(10) .
C48 C49 C53 119.7(11) .
C52 C50 C45 114.0(13) .
C52 C50 C51 110.0(14) .
C45 C50 C51 108.4(12) .
C49 C53 C55 114.0(11) .
C49 C53 C54 111.3(11) .
C55 C53 C54 108.0(13) .
C57 C56 C61 123.4(10) .
C57 C56 N4 120.4(10) .
C61 C56 N4 116.2(10) .
C56 C57 C58 117.8(12) .
C56 C57 C62 122.6(11) .
C58 C57 C62 119.5(12) .
C57 C58 C59 120.8(12) .
C60 C59 C58 119.1(12) .
C59 C60 C61 122.8(13) .
C60 C61 C56 116.1(11) .
C60 C61 C65 118.8(12) .
C56 C61 C65 125.1(11) .
C63 C62 C57 113.5(16) .
C63 C62 C64 111.6(18) .
C57 C62 C64 111.4(12) .
C66 C65 C61 114.6(13) .
C66 C65 C67 112.7(13) .
C61 C65 C67 109.0(12) .
C69 C68 C73 120.0 .
C69 C68 P2 120.3(6) .
C73 C68 P2 119.7(6) .
C70 C69 C68 120.0 .
C69 C70 C71 120.0 .
C72 C71 C70 120.0 .
C73 C72 C71 120.0 .
C72 C73 C68 120.0 .
C79 C74 C75 116.5(11) .
C79 C74 P2 119.0(8) .
C75 C74 P2 124.4(9) .
C76 C75 C74 121.7(13) .
C77 C76 C75 120.5(12) .
C76 C77 C78 121.0(12) .
C77 C78 C79 118.3(12) .
C74 C79 C78 121.9(11) .
C80 C80 P2 111.8(10) 2_765
Cl6 C81 Cl5 113.4(15) .
Cl8 C82 Cl7 113.4(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.032(10) .
Pd1 P1 2.288(3) .
Pd1 Cl1 2.289(3) .
Pd1 Cl2 2.309(3) .
Pd2 C41 2.036(9) .
Pd2 Cl3 2.274(3) .
Pd2 Cl4 2.294(3) .
Pd2 P2 2.307(3) .
P1 C34 1.815(7) .
P1 C28 1.818(10) .
P1 C40 1.818(10) .
P2 C74 1.788(12) .
P2 C68 1.813(7) .
P2 C80 1.821(12) .
N1 C1 1.315(13) .
N1 C3 1.389(16) .
N1 C4 1.447(13) .
N2 C1 1.351(13) .
N2 C2 1.387(15) .
N2 C16 1.449(13) .
N3 C41 1.353(12) .
N3 C43 1.379(12) .
N3 C44 1.466(12) .
N4 C41 1.338(12) .
N4 C42 1.380(13) .
N4 C56 1.444(12) .
C2 C3 1.331(16) .
C4 C5 1.379(15) .
C4 C9 1.402(14) .
C5 C6 1.384(16) .
C5 C10 1.524(16) .
C6 C7 1.368(17) .
C7 C8 1.365(17) .
C8 C9 1.387(15) .
C9 C13 1.523(15) .
C10 C12 1.49(3) .
C10 C11 1.54(2) .
C13 C14 1.51(2) .
C13 C15 1.52(2) .
C16 C21 1.400(14) .
C16 C17 1.412(15) .
C17 C18 1.381(17) .
C17 C22 1.520(15) .
C18 C19 1.373(17) .
C19 C20 1.378(19) .
C20 C21 1.370(16) .
C21 C25 1.514(16) .
C22 C24 1.49(2) .
C22 C23 1.54(2) .
C25 C27 1.533(18) .
C25 C26 1.54(2) .
C28 C33 1.340(18) .
C28 C29 1.381(17) .
C29 C30 1.382(17) .
C30 C31 1.38(2) .
C31 C32 1.36(2) .
C32 C33 1.368(19) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C40 C40 1.555(18) 2_666
C42 C43 1.310(15) .
C44 C49 1.371(16) .
C44 C45 1.394(17) .
C45 C46 1.394(15) .
C45 C50 1.508(18) .
C46 C47 1.36(2) .
C47 C48 1.37(2) .
C48 C49 1.404(15) .
C49 C53 1.485(18) .
C50 C52 1.49(2) .
C50 C51 1.538(19) .
C53 C55 1.522(18) .
C53 C54 1.523(18) .
C56 C57 1.369(16) .
C56 C61 1.392(17) .
C57 C58 1.378(16) .
C57 C62 1.50(2) .
C58 C59 1.38(2) .
C59 C60 1.359(19) .
C60 C61 1.373(17) .
C61 C65 1.522(18) .
C62 C63 1.50(2) .
C62 C64 1.54(2) .
C65 C66 1.48(2) .
C65 C67 1.533(19) .
C68 C69 1.3900 .
C68 C73 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
C72 C73 1.3900 .
C74 C79 1.382(15) .
C74 C75 1.390(14) .
C75 C76 1.352(19) .
C76 C77 1.35(2) .
C77 C78 1.365(19) .
C78 C79 1.392(17) .
C80 C80 1.519(19) 2_765
C81 Cl6 1.58(3) .
C81 Cl5 1.74(3) .
C82 Cl8 1.63(3) .
C82 Cl7 1.75(3) .
