#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031296.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_7031296
loop_
_publ_author_name
'Teci, Matthieu'
'Brenner, Eric'
'Matt, Dominique'
'Gourlaouen, Christophe'
'Toupet, Loïc'
_publ_section_title
;
 Directional properties of fluorenylidene moieties in unsymmetrically
 substituted N-heterocyclic carbenes. Unexpected CH activation of a
 methylfluorenyl group with palladium. Use in palladium catalysed
 Suzuki-Miyaura cross coupling of aryl chlorides.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12251
_journal_page_last               12262
_journal_paper_doi               10.1039/c4dt01102c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C98 H75 Cl9 N6 Pd2'
_chemical_formula_weight         1868.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.048(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5938(5)
_cell_length_b                   18.5018(4)
_cell_length_c                   24.0322(7)
_cell_measurement_reflns_used    17948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.60
_cell_volume                     8920.4(4)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.1553
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67669
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.149
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         19447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.717
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1143P)²+74.1558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                9064
_reflns_number_total             19447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01102c1.cif
_cod_data_source_block           970760(5d)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7031296--7031297.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7031296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C101 C 0.3478(12) 0.3316(12) 0.3632(10) 0.090(7) Uiso 0.50 1 d P . .
H10A H 0.3801 0.3466 0.3405 0.108 Uiso 0.50 1 calc PR . .
H10B H 0.3049 0.3552 0.3457 0.108 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.3362(3) 0.2403(4) 0.3536(3) 0.0902(18) Uani 0.50 1 d P . .
Cl6 Cl 0.3710(8) 0.3632(4) 0.4214(3) 0.239(8) Uani 0.50 1 d P . .
C102 C 0.1765(8) 0.4838(8) 0.4201(7) 0.132(5) Uiso 1 1 d . . .
H10C H 0.2028 0.4412 0.4368 0.158 Uiso 1 1 calc R . .
H10D H 0.1345 0.4846 0.4337 0.158 Uiso 1 1 calc R . .
Cl7 Cl 0.1597(2) 0.4791(3) 0.34986(19) 0.1475(16) Uani 1 1 d . . .
Cl8 Cl 0.22326(19) 0.5654(2) 0.44157(19) 0.1257(13) Uani 1 1 d . . .
C104 C 0.2256(18) 0.8323(17) 0.3650(14) 0.103(10) Uiso 0.433(9) 1 d P A 1
H10E H 0.2705 0.8435 0.3590 0.123 Uiso 0.433(9) 1 calc PR A 1
H10F H 0.1894 0.8462 0.3321 0.123 Uiso 0.433(9) 1 calc PR A 1
Cl9 Cl 0.2155(10) 0.7357(12) 0.4003(11) 0.266(9) Uiso 0.433(9) 1 d P A 1
Cl10 Cl 0.2121(6) 0.8530(6) 0.4340(5) 0.139(5) Uiso 0.433(9) 1 d P A 1
C103 C 0.2008(14) 0.8296(15) 0.3887(15) 0.118(9) Uiso 0.567(9) 1 d P A 2
H10G H 0.1797 0.8608 0.3561 0.142 Uiso 0.567(9) 1 calc PR A 2
H10H H 0.1682 0.8214 0.4127 0.142 Uiso 0.567(9) 1 calc PR A 2
Cl11 Cl 0.2742(4) 0.8720(4) 0.4297(3) 0.124(3) Uiso 0.567(9) 1 d P A 2
Cl12 Cl 0.2272(3) 0.7401(3) 0.3618(3) 0.095(2) Uiso 0.567(9) 1 d P A 2
C112 C 0.5000 0.5000 0.0000 0.148(8) Uiso 1 2 d S . .
C114 C 0.5722(10) 0.4879(10) 0.0897(9) 0.154(6) Uiso 1 1 d . . .
C111 C 0.4222(9) 0.5034(10) -0.0354(8) 0.062(5) Uiso 0.50 1 d P . .
C115 C 0.5963(7) 0.4897(8) 0.1467(7) 0.120(5) Uiso 1 1 d . . .
C113 C 0.5177(15) 0.4904(15) 0.0603(12) 0.106(8) Uiso 0.50 1 d P . .
Pd1 Pd 0.31522(2) 0.07892(2) 0.12850(2) 0.02797(14) Uani 1 1 d . . .
Cl1 Cl 0.25180(10) 0.11005(10) 0.03976(8) 0.0468(5) Uani 1 1 d . . .
Cl2 Cl 0.37584(8) 0.05102(9) 0.21926(8) 0.0349(4) Uani 1 1 d . . .
N1 N 0.3013(2) 0.2318(3) 0.1654(2) 0.0264(12) Uani 1 1 d . . .
N2 N 0.2244(2) 0.1604(3) 0.1846(2) 0.0270(12) Uani 1 1 d . . .
N3 N 0.3530(3) -0.0112(3) 0.0941(3) 0.0424(16) Uani 1 1 d . . .
C1 C 0.2782(3) 0.1624(3) 0.1610(3) 0.0254(14) Uani 1 1 d . . .
C2 C 0.2618(3) 0.2746(3) 0.1928(3) 0.0311(15) Uani 1 1 d . . .
C3 C 0.2645(4) 0.3468(3) 0.2080(3) 0.0400(18) Uani 1 1 d . . .
H3 H 0.2977 0.3781 0.1998 0.048 Uiso 1 1 calc R . .
C4 C 0.2173(4) 0.3713(4) 0.2355(4) 0.054(2) Uani 1 1 d . . .
H4 H 0.2181 0.4206 0.2466 0.065 Uiso 1 1 calc R . .
C5 C 0.1680(4) 0.3260(4) 0.2478(4) 0.046(2) Uani 1 1 d . . .
H5 H 0.1362 0.3452 0.2669 0.055 Uiso 1 1 calc R . .
C6 C 0.1649(3) 0.2546(4) 0.2327(3) 0.0360(17) Uani 1 1 d . . .
H6 H 0.1316 0.2236 0.2410 0.043 Uiso 1 1 calc R . .
C7 C 0.2124(3) 0.2292(3) 0.2047(3) 0.0305(15) Uani 1 1 d . . .
C8 C 0.1788(3) 0.0994(3) 0.1896(3) 0.0290(15) Uani 1 1 d . . .
C9 C 0.1782(3) 0.0808(3) 0.2514(3) 0.0325(15) Uani 1 1 d . . .
C10 C 0.2305(4) 0.0656(4) 0.2962(3) 0.0406(18) Uani 1 1 d . . .
H10 H 0.2753 0.0708 0.2928 0.049 Uiso 1 1 calc R . .
C11 C 0.2158(4) 0.0426(4) 0.3468(4) 0.054(2) Uani 1 1 d . . .
H11 H 0.2511 0.0321 0.3787 0.065 Uiso 1 1 calc R . .
C12 C 0.1506(5) 0.0346(5) 0.3516(4) 0.054(2) Uani 1 1 d . . .
H12 H 0.1419 0.0175 0.3866 0.065 Uiso 1 1 calc R . .
C13 C 0.0975(4) 0.0509(4) 0.3068(3) 0.0432(19) Uani 1 1 d . . .
H13 H 0.0528 0.0457 0.3104 0.052 Uiso 1 1 calc R . .
C14 C 0.1120(3) 0.0751(3) 0.2563(3) 0.0348(16) Uani 1 1 d . . .
C15 C 0.0672(3) 0.0990(3) 0.2026(3) 0.0338(16) Uani 1 1 d . . .
C16 C -0.0014(3) 0.1068(4) 0.1878(4) 0.0403(19) Uani 1 1 d . . .
H16 H -0.0283 0.0939 0.2136 0.048 Uiso 1 1 calc R . .
C17 C -0.0295(4) 0.1340(4) 0.1338(4) 0.045(2) Uani 1 1 d . . .
H17 H -0.0765 0.1398 0.1227 0.054 Uiso 1 1 calc R . .
C18 C 0.0091(4) 0.1532(4) 0.0955(4) 0.0421(18) Uani 1 1 d . . .
H18 H -0.0114 0.1719 0.0589 0.051 Uiso 1 1 calc R . .
C19 C 0.0785(3) 0.1446(4) 0.1111(3) 0.0372(17) Uani 1 1 d . . .
H19 H 0.1056 0.1572 0.0854 0.045 Uiso 1 1 calc R . .
C20 C 0.1065(3) 0.1175(3) 0.1644(3) 0.0302(15) Uani 1 1 d . . .
C21 C 0.1941(3) 0.0290(3) 0.1601(3) 0.0351(17) Uani 1 1 d . . .
H21A H 0.1950 0.0394 0.1203 0.053 Uiso 1 1 calc R . .
H21B H 0.1594 -0.0069 0.1612 0.053 Uiso 1 1 calc R . .
H21C H 0.2375 0.0101 0.1802 0.053 Uiso 1 1 calc R . .
C22 C 0.3564(3) 0.2651(3) 0.1428(3) 0.0291(15) Uani 1 1 d . . .
C23 C 0.4054(3) 0.3061(3) 0.1889(3) 0.0345(17) Uani 1 1 d . . .
C24 C 0.4408(3) 0.2802(4) 0.2407(3) 0.0421(19) Uani 1 1 d . . .
H24 H 0.4334 0.2328 0.2532 0.051 Uiso 1 1 calc R . .
C25 C 0.4872(4) 0.3254(5) 0.2737(4) 0.052(2) Uani 1 1 d . . .
H25 H 0.5122 0.3087 0.3096 0.063 Uiso 1 1 calc R . .
C26 C 0.4983(4) 0.3946(5) 0.2558(5) 0.061(3) Uani 1 1 d . . .
H26 H 0.5311 0.4243 0.2791 0.073 Uiso 1 1 calc R . .
C27 C 0.4619(4) 0.4205(4) 0.2043(4) 0.054(2) Uani 1 1 d . . .
H27 H 0.4693 0.4681 0.1923 0.065 Uiso 1 1 calc R . .
C28 C 0.4140(4) 0.3762(4) 0.1698(4) 0.042(2) Uani 1 1 d . . .
C29 C 0.3671(4) 0.3880(4) 0.1155(3) 0.0391(18) Uani 1 1 d . . .
C30 C 0.3536(5) 0.4478(4) 0.0802(4) 0.060(3) Uani 1 1 d . . .
H30 H 0.3792 0.4906 0.0894 0.072 Uiso 1 1 calc R . .
C31 C 0.3026(6) 0.4450(5) 0.0315(5) 0.074(3) Uani 1 1 d . . .
H31 H 0.2926 0.4863 0.0077 0.089 Uiso 1 1 calc R . .
C32 C 0.2662(5) 0.3825(5) 0.0175(4) 0.065(3) Uani 1 1 d . . .
H32 H 0.2314 0.3811 -0.0161 0.078 Uiso 1 1 calc R . .
C33 C 0.2795(4) 0.3223(4) 0.0513(4) 0.049(2) Uani 1 1 d . . .
H33 H 0.2545 0.2792 0.0413 0.059 Uiso 1 1 calc R . .
C34 C 0.3293(4) 0.3253(3) 0.1000(3) 0.0359(17) Uani 1 1 d . . .
C35 C 0.3949(3) 0.2097(3) 0.1149(3) 0.0325(16) Uani 1 1 d . . .
H35A H 0.4118 0.1711 0.1431 0.039 Uiso 1 1 calc R . .
H35B H 0.3635 0.1870 0.0823 0.039 Uiso 1 1 calc R . .
C36 C 0.4534(3) 0.2404(3) 0.0937(3) 0.0346(17) Uani 1 1 d . . .
C37 C 0.4431(4) 0.2683(4) 0.0398(3) 0.050(2) Uani 1 1 d . . .
H37 H 0.3995 0.2698 0.0161 0.060 Uiso 1 1 calc R . .
C38 C 0.4971(6) 0.2944(6) 0.0198(4) 0.075(3) Uani 1 1 d . . .
H38 H 0.4900 0.3156 -0.0170 0.090 Uiso 1 1 calc R . .
C39 C 0.5620(5) 0.2893(6) 0.0543(4) 0.070(3) Uani 1 1 d . . .
H39 H 0.5992 0.3046 0.0400 0.085 Uiso 1 1 calc R . .
C40 C 0.5707(4) 0.2634(6) 0.1062(4) 0.066(3) Uani 1 1 d . . .
H40 H 0.6142 0.2621 0.1301 0.079 Uiso 1 1 calc R . .
C41 C 0.5168(4) 0.2377(5) 0.1271(4) 0.053(2) Uani 1 1 d . . .
H41 H 0.5242 0.2183 0.1646 0.063 Uiso 1 1 calc R . .
C42 C 0.3818(5) -0.0051(5) 0.0507(4) 0.070(3) Uani 1 1 d . . .
H42 H 0.3852 0.0417 0.0353 0.084 Uiso 1 1 calc R . .
C43 C 0.4069(7) -0.0621(8) 0.0267(5) 0.110(5) Uani 1 1 d . . .
H43 H 0.4283 -0.0557 -0.0041 0.132 Uiso 1 1 calc R . .
C44 C 0.3999(7) -0.1293(7) 0.0487(6) 0.112(5) Uani 1 1 d . . .
H44 H 0.4168 -0.1705 0.0329 0.135 Uiso 1 1 calc R . .
C45 C 0.3683(6) -0.1380(6) 0.0941(6) 0.093(4) Uani 1 1 d . . .
H45 H 0.3621 -0.1843 0.1091 0.112 Uiso 1 1 calc R . .
C46 C 0.3467(5) -0.0766(4) 0.1156(4) 0.059(2) Uani 1 1 d . . .
H46 H 0.3264 -0.0806 0.1472 0.071 Uiso 1 1 calc R . .
Pd2 Pd 0.13311(3) 0.58496(3) 0.13106(3) 0.04185(18) Uani 1 1 d . . .
Cl3 Cl 0.16010(10) 0.62518(11) 0.04745(10) 0.0560(6) Uani 1 1 d . . .
Cl4 Cl 0.10846(9) 0.54856(10) 0.21616(10) 0.0530(6) Uani 1 1 d . . .
N51 N 0.1593(2) 0.7342(3) 0.1798(3) 0.0322(13) Uani 1 1 d . . .
N52 N 0.2497(2) 0.6680(3) 0.1942(3) 0.0306(13) Uani 1 1 d . . .
N53 N 0.0821(3) 0.4963(3) 0.0897(3) 0.057(2) Uani 1 1 d . . .
C51 C 0.1830(3) 0.6675(3) 0.1708(3) 0.0305(15) Uani 1 1 d . . .
C52 C 0.2118(3) 0.7784(3) 0.2078(3) 0.0299(15) Uani 1 1 d . . .
C53 C 0.2143(3) 0.8501(3) 0.2264(3) 0.0368(17) Uani 1 1 d . . .
H53 H 0.1752 0.8790 0.2208 0.044 Uiso 1 1 calc R . .
C54 C 0.2751(3) 0.8770(3) 0.2527(3) 0.0376(17) Uani 1 1 d . . .
H54 H 0.2779 0.9252 0.2665 0.045 Uiso 1 1 calc R . .
C55 C 0.3331(3) 0.8362(4) 0.2602(3) 0.0375(17) Uani 1 1 d . . .
H55 H 0.3747 0.8577 0.2774 0.045 Uiso 1 1 calc R . .
C56 C 0.3311(3) 0.7648(3) 0.2430(3) 0.0308(15) Uani 1 1 d . . .
H56 H 0.3703 0.7361 0.2489 0.037 Uiso 1 1 calc R . .
C57 C 0.2689(3) 0.7369(3) 0.2164(3) 0.0286(15) Uani 1 1 d . . .
C58 C 0.2994(3) 0.6089(3) 0.1972(3) 0.0320(16) Uani 1 1 d . . .
C59 C 0.3547(3) 0.6308(3) 0.1681(3) 0.0266(15) Uani 1 1 d . . .
C60 C 0.3496(3) 0.6561(4) 0.1136(3) 0.0352(16) Uani 1 1 d . . .
H60 H 0.3073 0.6655 0.0891 0.042 Uiso 1 1 calc R . .
C61 C 0.4083(4) 0.6676(4) 0.0954(3) 0.045(2) Uani 1 1 d . . .
H61 H 0.4063 0.6860 0.0582 0.054 Uiso 1 1 calc R . .
C62 C 0.4697(4) 0.6524(4) 0.1312(3) 0.0416(18) Uani 1 1 d . . .
H62 H 0.5090 0.6603 0.1177 0.050 Uiso 1 1 calc R . .
C63 C 0.4752(3) 0.6260(4) 0.1861(3) 0.0370(17) Uani 1 1 d . . .
H63 H 0.5174 0.6157 0.2102 0.044 Uiso 1 1 calc R . .
C64 C 0.4167(3) 0.6154(3) 0.2043(3) 0.0277(14) Uani 1 1 d . . .
C65 C 0.4057(3) 0.5913(4) 0.2592(3) 0.0364(17) Uani 1 1 d . . .
C66 C 0.4502(4) 0.5688(5) 0.3088(3) 0.055(2) Uani 1 1 d . . .
H66 H 0.4967 0.5659 0.3106 0.066 Uiso 1 1 calc R . .
C67 C 0.4247(5) 0.5509(6) 0.3551(4) 0.086(4) Uani 1 1 d . . .
H67 H 0.4542 0.5360 0.3895 0.104 Uiso 1 1 calc R . .
C68 C 0.3560(6) 0.5541(7) 0.3527(5) 0.097(4) Uani 1 1 d . . .
H68 H 0.3398 0.5407 0.3853 0.116 Uiso 1 1 calc R . .
C69 C 0.3125(5) 0.5762(5) 0.3045(4) 0.070(3) Uani 1 1 d . . .
H69 H 0.2662 0.5796 0.3034 0.084 Uiso 1 1 calc R . .
C70 C 0.3368(4) 0.5935(4) 0.2572(3) 0.0390(18) Uani 1 1 d . . .
C71 C 0.2706(4) 0.5379(3) 0.1704(4) 0.051(2) Uani 1 1 d . . .
H71A H 0.2455 0.5467 0.1313 0.077 Uiso 1 1 calc R . .
H71B H 0.2408 0.5175 0.1929 0.077 Uiso 1 1 calc R . .
H71C H 0.3069 0.5039 0.1700 0.077 Uiso 1 1 calc R . .
C72 C 0.0905(3) 0.7650(3) 0.1588(3) 0.0322(16) Uani 1 1 d . . .
C73 C 0.0643(3) 0.7988(3) 0.2073(3) 0.0332(17) Uani 1 1 d . . .
C74 C 0.0596(3) 0.7689(4) 0.2587(4) 0.0415(19) Uani 1 1 d . . .
H74 H 0.0769 0.7221 0.2695 0.050 Uiso 1 1 calc R . .
C75 C 0.0287(4) 0.8094(4) 0.2948(4) 0.048(2) Uani 1 1 d . . .
H75 H 0.0256 0.7904 0.3309 0.057 Uiso 1 1 calc R . .
C76 C 0.0028(4) 0.8769(4) 0.2781(4) 0.048(2) Uani 1 1 d . . .
H76 H -0.0186 0.9035 0.3027 0.057 Uiso 1 1 calc R . .
C77 C 0.0071(3) 0.9064(4) 0.2269(4) 0.0417(19) Uani 1 1 d . . .
H77 H -0.0114 0.9527 0.2158 0.050 Uiso 1 1 calc R . .
C78 C 0.0392(3) 0.8673(3) 0.1907(3) 0.0324(16) Uani 1 1 d . . .
C79 C 0.0542(3) 0.8854(3) 0.1353(3) 0.0317(16) Uani 1 1 d . . .
C80 C 0.0421(4) 0.9467(4) 0.1014(4) 0.0431(19) Uani 1 1 d . . .
H80 H 0.0167 0.9855 0.1114 0.052 Uiso 1 1 calc R . .
C81 C 0.0671(4) 0.9506(4) 0.0536(4) 0.050(2) Uani 1 1 d . . .
H81 H 0.0585 0.9925 0.0303 0.060 Uiso 1 1 calc R . .
C82 C 0.1050(4) 0.8945(5) 0.0379(4) 0.051(2) Uani 1 1 d . . .
H82 H 0.1232 0.8991 0.0051 0.062 Uiso 1 1 calc R . .
C83 C 0.1156(4) 0.8324(4) 0.0708(3) 0.0437(19) Uani 1 1 d . . .
H83 H 0.1400 0.7930 0.0604 0.052 Uiso 1 1 calc R . .
C84 C 0.0902(3) 0.8288(4) 0.1189(3) 0.0356(17) Uani 1 1 d . . .
C85 C 0.0406(3) 0.7071(4) 0.1288(3) 0.0378(18) Uani 1 1 d . . .
H85A H 0.0556 0.6891 0.0950 0.045 Uiso 1 1 calc R . .
H85B H 0.0416 0.6659 0.1552 0.045 Uiso 1 1 calc R . .
C86 C -0.0308(3) 0.7333(3) 0.1096(3) 0.0360(17) Uani 1 1 d . . .
C87 C -0.0764(4) 0.7188(4) 0.1415(4) 0.046(2) Uani 1 1 d . . .
H87 H -0.0622 0.6955 0.1775 0.055 Uiso 1 1 calc R . .
C88 C -0.1415(4) 0.7371(5) 0.1230(4) 0.053(2) Uani 1 1 d . . .
H88 H -0.1725 0.7251 0.1455 0.064 Uiso 1 1 calc R . .
C89 C -0.1631(4) 0.7729(4) 0.0721(3) 0.0446(19) Uani 1 1 d . . .
H89 H -0.2087 0.7858 0.0596 0.054 Uiso 1 1 calc R . .
C90 C -0.1187(4) 0.7898(5) 0.0395(4) 0.052(2) Uani 1 1 d . . .
H90 H -0.1332 0.8153 0.0046 0.062 Uiso 1 1 calc R . .
C91 C -0.0520(4) 0.7694(4) 0.0580(3) 0.046(2) Uani 1 1 d . . .
H91 H -0.0211 0.7803 0.0352 0.055 Uiso 1 1 calc R . .
C92 C 0.1139(5) 0.4451(6) 0.0683(8) 0.148(8) Uani 1 1 d . . .
H92 H 0.1606 0.4502 0.0720 0.178 Uiso 1 1 calc R . .
C93 C 0.0827(6) 0.3846(6) 0.0408(8) 0.150(8) Uani 1 1 d . . .
H93 H 0.1066 0.3498 0.0243 0.179 Uiso 1 1 calc R . .
C94 C 0.0148(6) 0.3769(5) 0.0382(6) 0.093(4) Uani 1 1 d . . .
H94 H -0.0080 0.3340 0.0233 0.112 Uiso 1 1 calc R . .
C95 C -0.0180(4) 0.4315(5) 0.0573(4) 0.060(2) Uani 1 1 d . . .
H95 H -0.0648 0.4291 0.0536 0.072 Uiso 1 1 calc R . .
C96 C 0.0175(4) 0.4903(4) 0.0818(4) 0.048(2) Uani 1 1 d . . .
H96 H -0.0063 0.5291 0.0939 0.057 Uiso 1 1 calc R . .
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'
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
Cl6 C101 Cl5 121.2(15) . .
Cl6 C101 H10A 107.0 . .
Cl5 C101 H10A 107.0 . .
Cl6 C101 H10B 107.0 . .
Cl5 C101 H10B 107.0 . .
H10A C101 H10B 106.8 . .
Cl7 C102 Cl8 108.2(9) . .
Cl7 C102 H10C 110.1 . .
Cl8 C102 H10C 110.1 . .
Cl7 C102 H10D 110.1 . .
Cl8 C102 H10D 110.1 . .
H10C C102 H10D 108.4 . .
Cl10 C104 Cl9 75.2(15) . .
Cl10 C104 H10E 116.0 . .
Cl9 C104 H10E 116.0 . .
Cl10 C104 H10F 115.9 . .
Cl9 C104 H10F 115.9 . .
H10E C104 H10F 112.9 . .
C104 Cl9 Cl10 48.0(11) . .
C104 Cl10 Cl9 56.8(12) . .
Cl11 C103 Cl12 107.2(14) . .
Cl11 C103 H10G 110.3 . .
Cl12 C103 H10G 110.3 . .
Cl11 C103 H10H 110.3 . .
Cl12 C103 H10H 110.3 . .
H10G C103 H10H 108.5 . .
C113 C112 C113 180(2) . 3_665
C113 C112 C111 58.0(13) . 3_665
C113 C112 C111 122.0(13) 3_665 3_665
C113 C112 C111 122.0(13) . .
C113 C112 C111 58.0(13) 3_665 .
C111 C112 C111 179.998(3) 3_665 .
C113 C114 C111 72(2) . 3_665
C113 C114 C115 133(2) . .
C111 C114 C115 153(2) 3_665 .
C114 C111 C113 48.9(13) 3_665 3_665
C114 C111 C112 102.8(15) 3_665 .
C113 C111 C112 53.9(13) 3_665 .
C114 C113 C112 127(3) . .
C114 C113 C111 58.9(17) . 3_665
C112 C113 C111 68.1(15) . 3_665
C1 Pd1 N3 178.9(2) . .
C1 Pd1 Cl1 88.95(19) . .
N3 Pd1 Cl1 90.96(18) . .
C1 Pd1 Cl2 88.62(19) . .
N3 Pd1 Cl2 91.46(18) . .
Cl1 Pd1 Cl2 177.46(7) . .
C1 N1 C2 109.7(5) . .
C1 N1 C22 129.7(5) . .
C2 N1 C22 120.4(5) . .
C1 N2 C7 110.2(5) . .
C1 N2 C8 130.1(5) . .
C7 N2 C8 119.7(5) . .
C46 N3 C42 119.1(7) . .
C46 N3 Pd1 119.5(6) . .
C42 N3 Pd1 121.4(6) . .
N2 C1 N1 107.3(5) . .
N2 C1 Pd1 125.1(4) . .
N1 C1 Pd1 127.6(4) . .
C7 C2 C3 120.9(6) . .
C7 C2 N1 106.5(5) . .
C3 C2 N1 132.6(6) . .
C4 C3 C2 117.1(6) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C3 C4 C5 122.1(7) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C6 C5 C4 121.0(7) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 117.4(6) . .
C5 C6 H6 121.3 . .
C7 C6 H6 121.3 . .
C6 C7 C2 121.4(6) . .
C6 C7 N2 132.2(6) . .
C2 C7 N2 106.3(5) . .
N2 C8 C20 112.4(5) . .
N2 C8 C9 113.1(5) . .
C20 C8 C9 102.5(5) . .
N2 C8 C21 113.7(5) . .
C20 C8 C21 106.7(5) . .
C9 C8 C21 107.6(5) . .
C10 C9 C14 121.7(7) . .
C10 C9 C8 129.4(6) . .
C14 C9 C8 108.7(6) . .
C9 C10 C11 117.7(7) . .
C9 C10 H10 121.1 . .
C11 C10 H10 121.1 . .
C10 C11 C12 121.0(8) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 121.5(8) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 117.6(7) . .
C12 C13 H13 121.2 . .
C14 C13 H13 121.2 . .
C13 C14 C9 120.3(7) . .
C13 C14 C15 130.3(7) . .
C9 C14 C15 109.4(6) . .
C16 C15 C20 121.0(7) . .
C16 C15 C14 131.0(7) . .
C20 C15 C14 108.0(6) . .
C15 C16 C17 117.6(7) . .
C15 C16 H16 121.2 . .
C17 C16 H16 121.2 . .
C18 C17 C16 121.9(7) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C19 C18 C17 119.7(7) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C20 C19 C18 118.6(7) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C19 C20 C15 121.2(6) . .
C19 C20 C8 128.4(6) . .
C15 C20 C8 110.2(6) . .
C8 C21 H21A 109.5 . .
C8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C22 C34 110.6(5) . .
N1 C22 C23 111.9(5) . .
C34 C22 C23 102.0(5) . .
N1 C22 C35 113.0(5) . .
C34 C22 C35 109.7(6) . .
C23 C22 C35 109.1(5) . .
C24 C23 C28 122.5(7) . .
C24 C23 C22 127.8(6) . .
C28 C23 C22 109.6(7) . .
C23 C24 C25 117.8(7) . .
C23 C24 H24 121.1 . .
C25 C24 H24 121.1 . .
C26 C25 C24 121.5(9) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C27 C26 C25 120.4(8) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 119.6(8) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C23 C28 C27 118.2(8) . .
C23 C28 C29 109.0(6) . .
C27 C28 C29 132.8(7) . .
C30 C29 C34 118.5(8) . .
C30 C29 C28 132.1(8) . .
C34 C29 C28 109.3(6) . .
C31 C30 C29 119.8(8) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 120.3(8) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C33 120.8(9) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 119.0(8) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C33 C34 C29 121.6(7) . .
C33 C34 C22 129.2(6) . .
C29 C34 C22 109.1(6) . .
C36 C35 C22 115.0(5) . .
C36 C35 H35A 108.5 . .
C22 C35 H35A 108.5 . .
C36 C35 H35B 108.5 . .
C22 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C37 C36 C41 119.6(7) . .
C37 C36 C35 119.6(7) . .
C41 C36 C35 120.7(7) . .
C36 C37 C38 119.5(9) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 120.1(9) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C38 119.3(8) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
C39 C40 C41 121.1(9) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C36 C41 C40 120.3(8) . .
C36 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
N3 C42 C43 123.6(10) . .
N3 C42 H42 118.2 . .
C43 C42 H42 118.2 . .
C42 C43 C44 117.2(11) . .
C42 C43 H43 121.4 . .
C44 C43 H43 121.4 . .
C45 C44 C43 120.8(10) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 116.7(11) . .
C44 C45 H45 121.7 . .
C46 C45 H45 121.7 . .
N3 C46 C45 122.7(10) . .
N3 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
C51 Pd2 N53 178.7(3) . .
C51 Pd2 Cl4 89.5(2) . .
N53 Pd2 Cl4 90.3(2) . .
C51 Pd2 Cl3 88.3(2) . .
N53 Pd2 Cl3 91.9(2) . .
Cl4 Pd2 Cl3 177.82(7) . .
C51 N51 C52 109.9(5) . .
C51 N51 C72 129.3(5) . .
C52 N51 C72 120.5(5) . .
C51 N52 C57 109.6(5) . .
C51 N52 C58 129.3(5) . .
C57 N52 C58 121.2(5) . .
C96 N53 C92 117.5(7) . .
C96 N53 Pd2 121.7(5) . .
C92 N53 Pd2 120.8(6) . .
N52 C51 N51 107.0(5) . .
N52 C51 Pd2 125.1(4) . .
N51 C51 Pd2 127.9(5) . .
C57 C52 C53 120.8(6) . .
C57 C52 N51 106.6(5) . .
C53 C52 N51 132.5(6) . .
C54 C53 C52 117.2(6) . .
C54 C53 H53 121.4 . .
C52 C53 H53 121.4 . .
C53 C54 C55 122.4(6) . .
C53 C54 H54 118.8 . .
C55 C54 H54 118.8 . .
C56 C55 C54 120.9(6) . .
C56 C55 H55 119.6 . .
C54 C55 H55 119.6 . .
C55 C56 C57 116.9(6) . .
C55 C56 H56 121.5 . .
C57 C56 H56 121.5 . .
C52 C57 C56 121.7(6) . .
C52 C57 N52 106.9(5) . .
C56 C57 N52 131.4(5) . .
N52 C58 C70 112.6(6) . .
N52 C58 C71 114.5(5) . .
C70 C58 C71 108.0(6) . .
N52 C58 C59 111.1(5) . .
C70 C58 C59 102.5(5) . .
C71 C58 C59 107.4(6) . .
C60 C59 C64 121.6(6) . .
C60 C59 C58 128.7(6) . .
C64 C59 C58 109.5(6) . .
C59 C60 C61 117.8(7) . .
C59 C60 H60 121.1 . .
C61 C60 H60 121.1 . .
C62 C61 C60 120.6(7) . .
C62 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
C61 C62 C63 121.8(7) . .
C61 C62 H62 119.1 . .
C63 C62 H62 119.1 . .
C62 C63 C64 117.4(7) . .
C62 C63 H63 121.3 . .
C64 C63 H63 121.3 . .
C59 C64 C63 120.7(6) . .
C59 C64 C65 108.6(5) . .
C63 C64 C65 130.7(6) . .
C66 C65 C70 120.0(7) . .
C66 C65 C64 131.3(7) . .
C70 C65 C64 108.7(6) . .
C67 C66 C65 117.9(8) . .
C67 C66 H66 121.1 . .
C65 C66 H66 121.1 . .
C66 C67 C68 121.6(9) . .
C66 C67 H67 119.2 . .
C68 C67 H67 119.2 . .
C69 C68 C67 120.8(8) . .
C69 C68 H68 119.6 . .
C67 C68 H68 119.6 . .
C68 C69 C70 118.7(8) . .
C68 C69 H69 120.6 . .
C70 C69 H69 120.6 . .
C69 C70 C65 121.0(7) . .
C69 C70 C58 129.3(7) . .
C65 C70 C58 109.5(6) . .
C58 C71 H71A 109.5 . .
C58 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C58 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N51 C72 C73 111.7(6) . .
N51 C72 C84 111.9(5) . .
C73 C72 C84 102.3(5) . .
N51 C72 C85 111.8(5) . .
C73 C72 C85 109.2(5) . .
C84 C72 C85 109.6(6) . .
C74 C73 C78 121.7(7) . .
C74 C73 C72 129.0(6) . .
C78 C73 C72 109.2(6) . .
C73 C74 C75 118.3(7) . .
C73 C74 H74 120.8 . .
C75 C74 H74 120.8 . .
C76 C75 C74 120.1(8) . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C77 C76 C75 121.6(7) . .
C77 C76 H76 119.2 . .
C75 C76 H76 119.2 . .
C76 C77 C78 119.1(6) . .
C76 C77 H77 120.4 . .
C78 C77 H77 120.4 . .
C73 C78 C77 119.2(7) . .
C73 C78 C79 108.9(6) . .
C77 C78 C79 131.8(6) . .
C80 C79 C84 119.1(7) . .
C80 C79 C78 132.1(7) . .
C84 C79 C78 108.7(6) . .
C81 C80 C79 119.1(7) . .
C81 C80 H80 120.4 . .
C79 C80 H80 120.4 . .
C80 C81 C82 121.9(8) . .
C80 C81 H81 119.1 . .
C82 C81 H81 119.1 . .
C83 C82 C81 119.1(8) . .
C83 C82 H82 120.5 . .
C81 C82 H82 120.5 . .
C84 C83 C82 118.7(7) . .
C84 C83 H83 120.7 . .
C82 C83 H83 120.7 . .
C83 C84 C79 122.1(7) . .
C83 C84 C72 128.4(6) . .
C79 C84 C72 109.4(6) . .
C86 C85 C72 114.7(5) . .
C86 C85 H85A 108.6 . .
C72 C85 H85A 108.6 . .
C86 C85 H85B 108.6 . .
C72 C85 H85B 108.6 . .
H85A C85 H85B 107.6 . .
C87 C86 C91 118.5(7) . .
C87 C86 C85 120.6(7) . .
C91 C86 C85 120.8(7) . .
C88 C87 C86 121.4(8) . .
C88 C87 H87 119.3 . .
C86 C87 H87 119.3 . .
C87 C88 C89 120.6(7) . .
C87 C88 H88 119.7 . .
C89 C88 H88 119.7 . .
C90 C89 C88 119.9(7) . .
C90 C89 H89 120.1 . .
C88 C89 H89 120.1 . .
C89 C90 C91 119.5(8) . .
C89 C90 H90 120.2 . .
C91 C90 H90 120.2 . .
C86 C91 C90 120.1(7) . .
C86 C91 H91 119.9 . .
C90 C91 H91 119.9 . .
N53 C92 C93 123.4(10) . .
N53 C92 H92 118.3 . .
C93 C92 H92 118.3 . .
C92 C93 C94 117.2(11) . .
C92 C93 H93 121.4 . .
C94 C93 H93 121.4 . .
C95 C94 C93 118.8(9) . .
C95 C94 H94 120.6 . .
C93 C94 H94 120.6 . .
C94 C95 C96 118.8(8) . .
C94 C95 H95 120.6 . .
C96 C95 H95 120.6 . .
N53 C96 C95 123.9(8) . .
N53 C96 H96 118.1 . .
C95 C96 H96 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C101 Cl6 1.49(2) .
C101 Cl5 1.71(2) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 Cl7 1.647(15) .
C102 Cl8 1.802(15) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C104 Cl10 1.78(3) .
C104 Cl9 2.01(4) .
C104 H10E 0.9900 .
C104 H10F 0.9900 .
Cl9 Cl10 2.32(2) .
C103 Cl11 1.79(3) .
C103 Cl12 1.90(3) .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C112 C113 1.42(3) .
C112 C113 1.42(3) 3_665
C112 C111 1.636(19) 3_665
C112 C111 1.636(19) .
C114 C113 1.18(3) .
C114 C111 1.35(2) 3_665
C114 C115 1.35(2) .
C111 C114 1.35(2) 3_665
C111 C113 1.50(3) 3_665
C113 C111 1.50(3) 3_665
Pd1 C1 1.961(6) .
Pd1 N3 2.088(6) .
Pd1 Cl1 2.308(2) .
Pd1 Cl2 2.3137(18) .
N1 C1 1.367(7) .
N1 C2 1.402(8) .
N1 C22 1.496(8) .
N2 C1 1.355(8) .
N2 C7 1.403(8) .
N2 C8 1.491(7) .
N3 C46 1.335(10) .
N3 C42 1.315(11) .
C2 C7 1.399(8) .
C2 C3 1.383(9) .
C3 C4 1.370(10) .
C3 H3 0.9500 .
C4 C5 1.397(10) .
C4 H4 0.9500 .
C5 C6 1.369(9) .
C5 H5 0.9500 .
C6 C7 1.386(9) .
C6 H6 0.9500 .
C8 C20 1.512(9) .
C8 C9 1.526(10) .
C8 C21 1.548(9) .
C9 C10 1.370(10) .
C9 C14 1.399(9) .
C10 C11 1.384(11) .
C10 H10 0.9500 .
C11 C12 1.383(11) .
C11 H11 0.9500 .
C12 C13 1.384(11) .
C12 H12 0.9500 .
C13 C14 1.387(10) .
C13 H13 0.9500 .
C14 C15 1.475(10) .
C15 C16 1.385(9) .
C15 C20 1.395(9) .
C16 C17 1.391(11) .
C16 H16 0.9500 .
C17 C18 1.392(11) .
C17 H17 0.9500 .
C18 C19 1.401(10) .
C18 H18 0.9500 .
C19 C20 1.376(10) .
C19 H19 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C34 1.534(9) .
C22 C23 1.522(9) .
C22 C35 1.539(9) .
C23 C24 1.378(10) .
C23 C28 1.400(9) .
C24 C25 1.378(10) .
C24 H24 0.9500 .
C25 C26 1.386(12) .
C25 H25 0.9500 .
C26 C27 1.379(13) .
C26 H26 0.9500 .
C27 C28 1.402(11) .
C27 H27 0.9500 .
C28 C29 1.455(11) .
C29 C30 1.383(11) .
C29 C34 1.399(10) .
C30 C31 1.387(14) .
C30 H30 0.9500 .
C31 C32 1.377(14) .
C31 H31 0.9500 .
C32 C33 1.370(11) .
C32 H32 0.9500 .
C33 C34 1.372(11) .
C33 H33 0.9500 .
C35 C36 1.521(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.365(10) .
C36 C41 1.370(11) .
C37 C38 1.392(12) .
C37 H37 0.9500 .
C38 C39 1.408(14) .
C38 H38 0.9500 .
C39 C40 1.312(13) .
C39 H39 0.9500 .
C40 C41 1.401(11) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.359(13) .
C42 H42 0.9500 .
C43 C44 1.371(17) .
C43 H43 0.9500 .
C44 C45 1.401(17) .
C44 H44 0.9500 .
C45 C46 1.363(12) .
C45 H45 0.9500 .
C46 H46 0.9500 .
Pd2 C51 1.964(6) .
Pd2 N53 2.076(6) .
Pd2 Cl4 2.316(2) .
Pd2 Cl3 2.325(2) .
N51 C51 1.363(8) .
N51 C52 1.400(8) .
N51 C72 1.505(8) .
N52 C51 1.361(8) .
N52 C57 1.404(8) .
N52 C58 1.489(7) .
N53 C96 1.306(9) .
N53 C92 1.319(12) .
C52 C57 1.380(8) .
C52 C53 1.397(9) .
C53 C54 1.364(9) .
C53 H53 0.9500 .
C54 C55 1.389(9) .
C54 H54 0.9500 .
C55 C56 1.382(9) .
C55 H55 0.9500 .
C56 C57 1.396(9) .
C56 H56 0.9500 .
C58 C70 1.501(10) .
C58 C71 1.522(10) .
C58 C59 1.520(9) .
C59 C60 1.373(9) .
C59 C64 1.401(9) .
C60 C61 1.391(10) .
C60 H60 0.9500 .
C61 C62 1.388(11) .
C61 H61 0.9500 .
C62 C63 1.387(10) .
C62 H62 0.9500 .
C63 C64 1.385(9) .
C63 H63 0.9500 .
C64 C65 1.458(9) .
C65 C66 1.394(10) .
C65 C70 1.410(9) .
C66 C67 1.373(12) .
C66 H66 0.9500 .
C67 C68 1.403(14) .
C67 H67 0.9500 .
C68 C69 1.358(13) .
C68 H68 0.9500 .
C69 C70 1.381(10) .
C69 H69 0.9500 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C73 1.524(10) .
C72 C84 1.521(10) .
C72 C85 1.544(9) .
C73 C74 1.377(10) .
C73 C78 1.393(9) .
C74 C75 1.403(10) .
C74 H74 0.9500 .
C75 C76 1.383(11) .
C75 H75 0.9500 .
C76 C77 1.367(11) .
C76 H76 0.9500 .
C77 C78 1.404(10) .
C77 H77 0.9500 .
C78 C79 1.473(10) .
C79 C80 1.386(10) .
C79 C84 1.390(9) .
C80 C81 1.362(11) .
C80 H80 0.9500 .
C81 C82 1.400(12) .
C81 H81 0.9500 .
C82 C83 1.385(11) .
C82 H82 0.9500 .
C83 C84 1.373(10) .
C83 H83 0.9500 .
C85 C86 1.517(9) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.367(10) .
C86 C91 1.390(11) .
C87 C88 1.357(10) .
C87 H87 0.9500 .
C88 C89 1.374(11) .
C88 H88 0.9500 .
C89 C90 1.367(11) .
C89 H89 0.9500 .
C90 C91 1.398(10) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 C93 1.383(14) .
C92 H92 0.9500 .
C93 C94 1.393(16) .
C93 H93 0.9500 .
C94 C95 1.352(13) .
C94 H94 0.9500 .
C95 C96 1.368(10) .
C95 H95 0.9500 .
C96 H96 0.9500 .
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
C113 C112 C111 C114 -179.4(17) . 3_665
C113 C112 C111 C114 0.6(17) 3_665 3_665
C113 C112 C111 C113 179.999(1) . 3_665
C111 C114 C113 C112 -1(3) 3_665 .
C115 C114 C113 C112 168.7(19) . .
C115 C114 C113 C111 170(3) . 3_665
C111 C112 C113 C114 1(2) 3_665 .
C111 C112 C113 C114 -179(2) . .
C111 C112 C113 C111 180.0 . 3_665
Cl1 Pd1 N3 C46 -124.4(6) . .
Cl2 Pd1 N3 C46 54.8(6) . .
Cl1 Pd1 N3 C42 54.1(7) . .
Cl2 Pd1 N3 C42 -126.7(7) . .
C7 N2 C1 N1 -0.2(7) . .
C8 N2 C1 N1 177.7(6) . .
C7 N2 C1 Pd1 178.7(5) . .
C8 N2 C1 Pd1 -3.4(10) . .
C2 N1 C1 N2 0.5(7) . .
C22 N1 C1 N2 -175.3(6) . .
C2 N1 C1 Pd1 -178.3(5) . .
C22 N1 C1 Pd1 5.8(10) . .
Cl1 Pd1 C1 N2 94.1(5) . .
Cl2 Pd1 C1 N2 -85.2(5) . .
Cl1 Pd1 C1 N1 -87.3(6) . .
Cl2 Pd1 C1 N1 93.4(6) . .
C1 N1 C2 C7 -0.7(8) . .
C22 N1 C2 C7 175.6(6) . .
C1 N1 C2 C3 179.0(8) . .
C22 N1 C2 C3 -4.6(12) . .
C7 C2 C3 C4 0.5(11) . .
N1 C2 C3 C4 -179.2(8) . .
C2 C3 C4 C5 -0.2(13) . .
C3 C4 C5 C6 0.1(14) . .
C4 C5 C6 C7 -0.2(12) . .
C5 C6 C7 C2 0.5(11) . .
C5 C6 C7 N2 178.6(7) . .
C3 C2 C7 C6 -0.6(11) . .
N1 C2 C7 C6 179.1(6) . .
C3 C2 C7 N2 -179.2(7) . .
N1 C2 C7 N2 0.6(7) . .
C1 N2 C7 C6 -178.6(7) . .
C8 N2 C7 C6 3.3(11) . .
C1 N2 C7 C2 -0.3(7) . .
C8 N2 C7 C2 -178.4(6) . .
C1 N2 C8 C20 -124.9(7) . .
C7 N2 C8 C20 52.8(8) . .
C1 N2 C8 C9 119.6(7) . .
C7 N2 C8 C9 -62.7(7) . .
C1 N2 C8 C21 -3.6(10) . .
C7 N2 C8 C21 174.1(6) . .
N2 C8 C9 C10 -53.0(9) . .
C20 C8 C9 C10 -174.3(7) . .
C21 C8 C9 C10 73.5(8) . .
N2 C8 C9 C14 131.9(5) . .
C20 C8 C9 C14 10.7(6) . .
C21 C8 C9 C14 -101.6(6) . .
C14 C9 C10 C11 1.5(10) . .
C8 C9 C10 C11 -173.0(7) . .
C9 C10 C11 C12 0.5(11) . .
C10 C11 C12 C13 -1.5(13) . .
C11 C12 C13 C14 0.5(12) . .
C12 C13 C14 C9 1.4(10) . .
C12 C13 C14 C15 -177.3(7) . .
C10 C9 C14 C13 -2.5(10) . .
C8 C9 C14 C13 173.0(6) . .
C10 C9 C14 C15 176.5(6) . .
C8 C9 C14 C15 -8.0(7) . .
C13 C14 C15 C16 2.7(12) . .
C9 C14 C15 C16 -176.2(6) . .
C13 C14 C15 C20 -179.5(7) . .
C9 C14 C15 C20 1.6(7) . .
C20 C15 C16 C17 -0.5(9) . .
C14 C15 C16 C17 177.2(6) . .
C15 C16 C17 C18 -0.1(10) . .
C16 C17 C18 C19 0.4(11) . .
C17 C18 C19 C20 -0.2(10) . .
C18 C19 C20 C15 -0.3(10) . .
C18 C19 C20 C8 176.1(6) . .
C16 C15 C20 C19 0.6(10) . .
C14 C15 C20 C19 -177.5(6) . .
C16 C15 C20 C8 -176.4(6) . .
C14 C15 C20 C8 5.5(7) . .
N2 C8 C20 C19 51.7(9) . .
C9 C8 C20 C19 173.4(6) . .
C21 C8 C20 C19 -73.6(8) . .
N2 C8 C20 C15 -131.6(6) . .
C9 C8 C20 C15 -9.8(7) . .
C21 C8 C20 C15 103.1(6) . .
C1 N1 C22 C34 118.1(7) . .
C2 N1 C22 C34 -57.4(8) . .
C1 N1 C22 C23 -129.0(7) . .
C2 N1 C22 C23 55.5(8) . .
C1 N1 C22 C35 -5.3(9) . .
C2 N1 C22 C35 179.2(6) . .
N1 C22 C23 C24 56.1(9) . .
C34 C22 C23 C24 174.3(7) . .
C35 C22 C23 C24 -69.7(8) . .
N1 C22 C23 C28 -128.0(6) . .
C34 C22 C23 C28 -9.8(7) . .
C35 C22 C23 C28 106.2(6) . .
C28 C23 C24 C25 -1.4(11) . .
C22 C23 C24 C25 174.1(7) . .
C23 C24 C25 C26 0.0(12) . .
C24 C25 C26 C27 1.0(13) . .
C25 C26 C27 C28 -0.6(12) . .
C24 C23 C28 C27 1.8(10) . .
C22 C23 C28 C27 -174.4(6) . .
C24 C23 C28 C29 -177.0(6) . .
C22 C23 C28 C29 6.8(7) . .
C26 C27 C28 C23 -0.8(11) . .
C26 C27 C28 C29 177.7(7) . .
C23 C28 C29 C30 177.2(8) . .
C27 C28 C29 C30 -1.4(14) . .
C23 C28 C29 C34 -0.5(8) . .
C27 C28 C29 C34 -179.0(7) . .
C34 C29 C30 C31 1.2(12) . .
C28 C29 C30 C31 -176.2(8) . .
C29 C30 C31 C32 -1.2(14) . .
C30 C31 C32 C33 0.2(15) . .
C31 C32 C33 C34 0.7(13) . .
C32 C33 C34 C29 -0.6(11) . .
C32 C33 C34 C22 -176.2(7) . .
C30 C29 C34 C33 -0.3(11) . .
C28 C29 C34 C33 177.7(7) . .
C30 C29 C34 C22 176.0(6) . .
C28 C29 C34 C22 -6.0(8) . .
N1 C22 C34 C33 -55.4(9) . .
C23 C22 C34 C33 -174.6(7) . .
C35 C22 C34 C33 69.9(9) . .
N1 C22 C34 C29 128.6(6) . .
C23 C22 C34 C29 9.5(7) . .
C35 C22 C34 C29 -106.1(6) . .
N1 C22 C35 C36 -177.4(6) . .
C34 C22 C35 C36 58.7(8) . .
C23 C22 C35 C36 -52.2(8) . .
C22 C35 C36 C37 -87.7(8) . .
C22 C35 C36 C41 95.2(8) . .
C41 C36 C37 C38 -0.9(12) . .
C35 C36 C37 C38 -178.1(7) . .
C36 C37 C38 C39 2.6(14) . .
C37 C38 C39 C40 -3.6(15) . .
C38 C39 C40 C41 2.9(15) . .
C37 C36 C41 C40 0.1(12) . .
C35 C36 C41 C40 177.3(7) . .
C39 C40 C41 C36 -1.2(14) . .
C46 N3 C42 C43 -1.2(16) . .
Pd1 N3 C42 C43 -179.7(10) . .
N3 C42 C43 C44 2(2) . .
C42 C43 C44 C45 0(2) . .
C43 C44 C45 C46 -2(2) . .
C42 N3 C46 C45 -0.7(14) . .
Pd1 N3 C46 C45 177.9(8) . .
C44 C45 C46 N3 2.0(17) . .
Cl4 Pd2 N53 C96 68.1(7) . .
Cl3 Pd2 N53 C96 -112.0(7) . .
Cl4 Pd2 N53 C92 -114.8(11) . .
Cl3 Pd2 N53 C92 65.1(11) . .
C57 N52 C51 N51 -2.2(8) . .
C58 N52 C51 N51 178.9(6) . .
C57 N52 C51 Pd2 177.0(5) . .
C58 N52 C51 Pd2 -1.9(10) . .
C52 N51 C51 N52 1.7(8) . .
C72 N51 C51 N52 174.6(6) . .
C52 N51 C51 Pd2 -177.4(5) . .
C72 N51 C51 Pd2 -4.6(10) . .
Cl4 Pd2 C51 N52 93.1(6) . .
Cl3 Pd2 C51 N52 -86.9(6) . .
Cl4 Pd2 C51 N51 -87.9(6) . .
Cl3 Pd2 C51 N51 92.1(6) . .
C51 N51 C52 C57 -0.6(8) . .
C72 N51 C52 C57 -174.2(6) . .
C51 N51 C52 C53 179.9(8) . .
C72 N51 C52 C53 6.3(12) . .
C57 C52 C53 C54 0.5(11) . .
N51 C52 C53 C54 180.0(7) . .
C52 C53 C54 C55 1.4(12) . .
C53 C54 C55 C56 -2.7(12) . .
C54 C55 C56 C57 1.9(11) . .
C53 C52 C57 C56 -1.2(11) . .
N51 C52 C57 C56 179.2(6) . .
C53 C52 C57 N52 178.8(6) . .
N51 C52 C57 N52 -0.7(8) . .
C55 C56 C57 C52 -0.1(10) . .
C55 C56 C57 N52 179.9(7) . .
C51 N52 C57 C52 1.8(8) . .
C58 N52 C57 C52 -179.2(6) . .
C51 N52 C57 C56 -178.2(7) . .
C58 N52 C57 C56 0.8(11) . .
C51 N52 C58 C70 -124.4(7) . .
C57 N52 C58 C70 56.9(8) . .
C51 N52 C58 C71 -0.5(10) . .
C57 N52 C58 C71 -179.3(6) . .
C51 N52 C58 C59 121.4(7) . .
C57 N52 C58 C59 -57.4(8) . .
N52 C58 C59 C60 -54.3(9) . .
C70 C58 C59 C60 -174.7(6) . .
C71 C58 C59 C60 71.7(8) . .
N52 C58 C59 C64 131.2(6) . .
C70 C58 C59 C64 10.8(7) . .
C71 C58 C59 C64 -102.8(7) . .
C64 C59 C60 C61 -1.3(10) . .
C58 C59 C60 C61 -175.3(6) . .
C59 C60 C61 C62 1.3(11) . .
C60 C61 C62 C63 -0.5(12) . .
C61 C62 C63 C64 -0.2(11) . .
C60 C59 C64 C63 0.7(10) . .
C58 C59 C64 C63 175.6(6) . .
C60 C59 C64 C65 178.7(6) . .
C58 C59 C64 C65 -6.3(7) . .
C62 C63 C64 C59 0.1(10) . .
C62 C63 C64 C65 -177.5(7) . .
C59 C64 C65 C66 178.9(8) . .
C63 C64 C65 C66 -3.3(13) . .
C59 C64 C65 C70 -1.3(8) . .
C63 C64 C65 C70 176.6(7) . .
C70 C65 C66 C67 -1.6(13) . .
C64 C65 C66 C67 178.2(9) . .
C65 C66 C67 C68 0.8(17) . .
C66 C67 C68 C69 -1(2) . .
C67 C68 C69 C70 1.8(18) . .
C68 C69 C70 C65 -2.6(14) . .
C68 C69 C70 C58 170.4(9) . .
C66 C65 C70 C69 2.5(11) . .
C64 C65 C70 C69 -177.3(7) . .
C66 C65 C70 C58 -171.8(7) . .
C64 C65 C70 C58 8.4(8) . .
N52 C58 C70 C69 55.4(10) . .
C71 C58 C70 C69 -72.0(9) . .
C59 C58 C70 C69 174.8(8) . .
N52 C58 C70 C65 -130.9(6) . .
C71 C58 C70 C65 101.6(6) . .
C59 C58 C70 C65 -11.5(7) . .
C51 N51 C72 C73 129.8(7) . .
C52 N51 C72 C73 -58.0(8) . .
C51 N51 C72 C84 -116.2(7) . .
C52 N51 C72 C84 56.0(8) . .
C51 N51 C72 C85 7.2(10) . .
C52 N51 C72 C85 179.4(6) . .
N51 C72 C73 C74 -53.1(9) . .
C84 C72 C73 C74 -173.0(6) . .
C85 C72 C73 C74 71.0(9) . .
N51 C72 C73 C78 131.3(5) . .
C84 C72 C73 C78 11.4(6) . .
C85 C72 C73 C78 -104.6(6) . .
C78 C73 C74 C75 0.0(10) . .
C72 C73 C74 C75 -175.2(6) . .
C73 C74 C75 C76 1.1(11) . .
C74 C75 C76 C77 -0.8(12) . .
C75 C76 C77 C78 -0.6(11) . .
C74 C73 C78 C77 -1.4(9) . .
C72 C73 C78 C77 174.6(6) . .
C74 C73 C78 C79 177.5(6) . .
C72 C73 C78 C79 -6.5(7) . .
C76 C77 C78 C73 1.7(10) . .
C76 C77 C78 C79 -176.9(7) . .
C73 C78 C79 C80 -178.0(7) . .
C77 C78 C79 C80 0.8(12) . .
C73 C78 C79 C84 -1.8(7) . .
C77 C78 C79 C84 176.9(7) . .
C84 C79 C80 C81 -1.5(10) . .
C78 C79 C80 C81 174.4(7) . .
C79 C80 C81 C82 -0.4(11) . .
C80 C81 C82 C83 2.1(12) . .
C81 C82 C83 C84 -1.9(11) . .
C82 C83 C84 C79 0.1(10) . .
C82 C83 C84 C72 174.8(7) . .
C80 C79 C84 C83 1.7(10) . .
C78 C79 C84 C83 -175.1(6) . .
C80 C79 C84 C72 -173.9(6) . .
C78 C79 C84 C72 9.3(7) . .
N51 C72 C84 C83 52.6(9) . .
C73 C72 C84 C83 172.2(7) . .
C85 C72 C84 C83 -72.1(8) . .
N51 C72 C84 C79 -132.2(6) . .
C73 C72 C84 C79 -12.5(7) . .
C85 C72 C84 C79 103.2(6) . .
N51 C72 C85 C86 176.6(6) . .
C73 C72 C85 C86 52.5(8) . .
C84 C72 C85 C86 -58.7(8) . .
C72 C85 C86 C87 -99.5(8) . .
C72 C85 C86 C91 83.5(9) . .
C91 C86 C87 C88 2.0(12) . .
C85 C86 C87 C88 -175.1(7) . .
C86 C87 C88 C89 -2.0(13) . .
C87 C88 C89 C90 0.5(13) . .
C88 C89 C90 C91 1.0(12) . .
C87 C86 C91 C90 -0.4(11) . .
C85 C86 C91 C90 176.6(7) . .
C89 C90 C91 C86 -1.1(12) . .
C96 N53 C92 C93 -3(2) . .
Pd2 N53 C92 C93 179.5(14) . .
N53 C92 C93 C94 -3(3) . .
C92 C93 C94 C95 7(2) . .
C93 C94 C95 C96 -4.3(19) . .
C92 N53 C96 C95 5.9(16) . .
Pd2 N53 C96 C95 -176.9(7) . .
C94 C95 C96 N53 -2.1(15) . .
