#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008714.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_7008714
loop_
_publ_author_name
'Bedford, Robin B.'
'Betham, Michael'
'Blake, Michael E.'
'Frost, Robert M.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
'López-Nicolás, Rosa-María'
_publ_section_title
;
 N-Heterocyclic carbene adducts of orthopalladated triarylphosphite
 complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2774
_journal_page_last               2779
_journal_paper_doi               10.1039/b506286a
_journal_year                    2005
_chemical_formula_sum            'C67 H98 Cl N2 O4 P Pd'
_chemical_formula_weight         1168.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.787(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9482(13)
_cell_length_b                   13.284(2)
_cell_length_c                   37.944(8)
_cell_measurement_reflns_used    14763
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     6480.8(18)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            75355
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         14755
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+4.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                12853
_reflns_number_total             14755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506286a.txt
_cod_data_source_block           04src0834
_cod_original_cell_volume        6480.9(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7008714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62483(12) 0.04394(13) 0.19452(4) 0.0206(3) Uani 1 1 d . A .
C2 C 0.60085(18) -0.07833(15) 0.23726(5) 0.0385(5) Uani 1 1 d . . .
H2A H 0.5336 -0.1146 0.2339 0.046 Uiso 1 1 calc R . .
H2B H 0.6306 -0.0830 0.2625 0.046 Uiso 1 1 calc R . .
C3 C 0.67591(19) -0.11929(16) 0.21276(6) 0.0447(6) Uani 1 1 d . . .
H3A H 0.7473 -0.1254 0.2252 0.054 Uiso 1 1 calc R . .
H3B H 0.6529 -0.1856 0.2028 0.054 Uiso 1 1 calc R . .
C4 C 0.54460(14) 0.10255(14) 0.24704(4) 0.0252(4) Uani 1 1 d . . .
C5 C 0.44065(14) 0.12973(14) 0.23983(4) 0.0270(4) Uani 1 1 d . . .
C6 C 0.40240(16) 0.20350(16) 0.26113(5) 0.0340(4) Uani 1 1 d . . .
H6 H 0.3318 0.2238 0.2563 0.041 Uiso 1 1 calc R . .
C7 C 0.46497(17) 0.24790(16) 0.28910(5) 0.0374(5) Uani 1 1 d . . .
C8 C 0.56706(17) 0.21616(17) 0.29620(5) 0.0377(5) Uani 1 1 d . . .
H8 H 0.6099 0.2448 0.3157 0.045 Uiso 1 1 calc R . .
C9 C 0.60879(15) 0.14362(16) 0.27562(5) 0.0312(4) Uani 1 1 d . . .
C10 C 0.36913(15) 0.08313(17) 0.21032(5) 0.0360(4) Uani 1 1 d . . .
H10A H 0.3760 0.1186 0.1881 0.054 Uiso 1 1 calc R . .
H10B H 0.2972 0.0882 0.2157 0.054 Uiso 1 1 calc R . .
H10C H 0.3874 0.0121 0.2079 0.054 Uiso 1 1 calc R . .
C11 C 0.4220(2) 0.32948(19) 0.31094(7) 0.0574(7) Uani 1 1 d . . .
H11A H 0.4586 0.3284 0.3351 0.086 Uiso 1 1 calc R . .
H11B H 0.3476 0.3178 0.3118 0.086 Uiso 1 1 calc R . .
H11C H 0.4319 0.3952 0.3001 0.086 Uiso 1 1 calc R . .
C12 C 0.72063(16) 0.1120(2) 0.28369(5) 0.0449(5) Uani 1 1 d . . .
H12A H 0.7239 0.0400 0.2893 0.067 Uiso 1 1 calc R . .
H12B H 0.7536 0.1504 0.3040 0.067 Uiso 1 1 calc R . .
H12C H 0.7573 0.1249 0.2630 0.067 Uiso 1 1 calc R . .
C13 C 0.73094(13) -0.05046(13) 0.15581(4) 0.0227(3) Uani 1 1 d . . .
C14 C 0.69518(14) -0.11116(13) 0.12712(5) 0.0277(4) Uani 1 1 d . . .
C15 C 0.75554(14) -0.11816(14) 0.09916(5) 0.0297(4) Uani 1 1 d . . .
H15 H 0.7311 -0.1582 0.0792 0.036 Uiso 1 1 calc R . .
C16 C 0.84949(14) -0.06905(14) 0.09946(5) 0.0286(4) Uani 1 1 d . . .
C17 C 0.88522(14) -0.01355(15) 0.12918(5) 0.0317(4) Uani 1 1 d . . .
H17 H 0.9506 0.0193 0.1300 0.038 Uiso 1 1 calc R . .
C18 C 0.82826(14) -0.00427(15) 0.15794(5) 0.0286(4) Uani 1 1 d . . .
C19 C 0.59605(18) -0.17033(17) 0.12543(8) 0.0523(7) Uani 1 1 d . . .
H19A H 0.6123 -0.2418 0.1293 0.078 Uiso 1 1 calc R . .
H19B H 0.5562 -0.1616 0.1020 0.078 Uiso 1 1 calc R . .
H19C H 0.5549 -0.1463 0.1438 0.078 Uiso 1 1 calc R . .
C20 C 0.91187(19) -0.07919(18) 0.06835(6) 0.0458(5) Uani 1 1 d . . .
H20A H 0.9706 -0.0322 0.0713 0.069 Uiso 1 1 calc R . .
H20B H 0.8674 -0.0637 0.0463 0.069 Uiso 1 1 calc R . .
H20C H 0.9380 -0.1482 0.0673 0.069 Uiso 1 1 calc R . .
C21 C 0.87308(17) 0.0500(2) 0.19085(6) 0.0579(7) Uani 1 1 d . . .
H21A H 0.8390 0.1156 0.1920 0.087 Uiso 1 1 calc R . .
H21B H 0.9479 0.0599 0.1903 0.087 Uiso 1 1 calc R . .
H21C H 0.8616 0.0101 0.2118 0.087 Uiso 1 1 calc R . .
C31 C 0.50521(12) 0.16673(11) 0.09298(4) 0.0171(3) Uani 1 1 d . A .
C32 C 0.51235(12) 0.11686(11) 0.12560(4) 0.0170(3) Uani 1 1 d . A .
C33 C 0.44788(13) 0.03337(12) 0.12707(4) 0.0222(3) Uani 1 1 d . A .
H33 H 0.4497 -0.0026 0.1488 0.027 Uiso 1 1 calc R . .
C34 C 0.38095(14) 0.00078(14) 0.09791(5) 0.0275(4) Uani 1 1 d D . .
C35 C 0.38573(14) 0.04913(14) 0.06554(4) 0.0268(4) Uani 1 1 d . A .
H35 H 0.3447 0.0237 0.0451 0.032 Uiso 1 1 calc R . .
C36 C 0.44792(13) 0.13299(13) 0.06183(4) 0.0213(3) Uani 1 1 d . . .
C37 C 0.3055(5) -0.0883(4) 0.09931(18) 0.0333(15) Uani 0.652(4) 1 d PD A 1
C38 C 0.3183(5) -0.1478(6) 0.1315(2) 0.077(3) Uani 0.652(4) 1 d PD A 1
H38A H 0.3206 -0.1031 0.1522 0.116 Uiso 0.652(4) 1 calc PR A 1
H38B H 0.3833 -0.1861 0.1327 0.116 Uiso 0.652(4) 1 calc PR A 1
H38C H 0.2596 -0.1944 0.1315 0.116 Uiso 0.652(4) 1 calc PR A 1
C39 C 0.3257(3) -0.1733(2) 0.07404(9) 0.0421(9) Uani 0.652(4) 1 d PD A 1
H39A H 0.2729 -0.2257 0.0749 0.063 Uiso 0.652(4) 1 calc PR A 1
H39B H 0.3948 -0.2019 0.0812 0.063 Uiso 0.652(4) 1 calc PR A 1
H39C H 0.3226 -0.1468 0.0498 0.063 Uiso 0.652(4) 1 calc PR A 1
C40 C 0.1974(2) -0.0474(3) 0.09181(11) 0.0487(11) Uani 0.652(4) 1 d PD A 1
H40A H 0.1471 -0.1018 0.0936 0.073 Uiso 0.652(4) 1 calc PR A 1
H40B H 0.1875 -0.0189 0.0678 0.073 Uiso 0.652(4) 1 calc PR A 1
H40C H 0.1868 0.0052 0.1091 0.073 Uiso 0.652(4) 1 calc PR A 1
C137 C 0.2879(8) -0.0698(8) 0.1038(3) 0.033(3) Uani 0.348(4) 1 d PD A 2
C138 C 0.3140(11) -0.1330(9) 0.1376(2) 0.038(3) Uani 0.348(4) 1 d PD A 2
H13A H 0.2723 -0.1947 0.1358 0.057 Uiso 0.348(4) 1 calc PR A 2
H13B H 0.2984 -0.0940 0.1583 0.057 Uiso 0.348(4) 1 calc PR A 2
H13C H 0.3881 -0.1505 0.1403 0.057 Uiso 0.348(4) 1 calc PR A 2
C139 C 0.2315(5) -0.1050(5) 0.06607(17) 0.0447(18) Uani 0.348(4) 1 d PD A 2
H13D H 0.2828 -0.1349 0.0522 0.067 Uiso 0.348(4) 1 calc PR A 2
H13E H 0.1991 -0.0467 0.0534 0.067 Uiso 0.348(4) 1 calc PR A 2
H13F H 0.1779 -0.1550 0.0695 0.067 Uiso 0.348(4) 1 calc PR A 2
C140 C 0.2010(4) -0.0109(4) 0.12005(17) 0.0347(15) Uani 0.348(4) 1 d PD A 2
H14A H 0.1422 -0.0559 0.1223 0.052 Uiso 0.348(4) 1 calc PR A 2
H14B H 0.1777 0.0457 0.1045 0.052 Uiso 0.348(4) 1 calc PR A 2
H14C H 0.2284 0.0148 0.1435 0.052 Uiso 0.348(4) 1 calc PR A 2
C41 C 0.45137(16) 0.18684(14) 0.02619(4) 0.0305(4) Uani 1 1 d . A .
C42 C 0.56425(18) 0.19518(16) 0.01795(5) 0.0398(5) Uani 1 1 d . . .
H42A H 0.6044 0.2358 0.0363 0.060 Uiso 1 1 calc R A .
H42B H 0.5656 0.2273 -0.0052 0.060 Uiso 1 1 calc R . .
H42C H 0.5948 0.1278 0.0175 0.060 Uiso 1 1 calc R . .
C43 C 0.4023(2) 0.29236(16) 0.02700(5) 0.0462(6) Uani 1 1 d . . .
H43A H 0.4424 0.3332 0.0453 0.069 Uiso 1 1 calc R A .
H43B H 0.3304 0.2863 0.0324 0.069 Uiso 1 1 calc R . .
H43C H 0.4029 0.3247 0.0038 0.069 Uiso 1 1 calc R . .
C44 C 0.3907(2) 0.12826(18) -0.00447(5) 0.0485(6) Uani 1 1 d . . .
H44A H 0.3974 0.1626 -0.0269 0.073 Uiso 1 1 calc R A .
H44B H 0.3171 0.1249 -0.0008 0.073 Uiso 1 1 calc R . .
H44C H 0.4188 0.0599 -0.0052 0.073 Uiso 1 1 calc R . .
C45 C 0.75219(12) 0.35411(13) 0.10110(4) 0.0203(3) Uani 1 1 d . A .
C46 C 0.78737(14) 0.25605(13) 0.10064(5) 0.0277(4) Uani 1 1 d . . .
H46 H 0.7632 0.2073 0.1161 0.033 Uiso 1 1 calc R . .
C47 C 0.85796(16) 0.22896(15) 0.07765(5) 0.0332(4) Uani 1 1 d . B .
H47 H 0.8809 0.1611 0.0770 0.040 Uiso 1 1 calc R . .
C48 C 0.89574(15) 0.29991(15) 0.05550(5) 0.0312(4) Uani 1 1 d D . .
C49 C 0.86065(13) 0.39857(14) 0.05760(4) 0.0256(4) Uani 1 1 d . B .
H49 H 0.8875 0.4479 0.0430 0.031 Uiso 1 1 calc R . .
C50 C 0.78800(12) 0.42925(12) 0.07998(4) 0.0197(3) Uani 1 1 d . . .
C51 C 0.9655(4) 0.2603(4) 0.02797(12) 0.0321(10) Uani 0.687(5) 1 d PD B 1
C52 C 0.9100(3) 0.1805(3) 0.00402(9) 0.0497(10) Uani 0.687(5) 1 d PD B 1
H52A H 0.8473 0.2095 -0.0091 0.075 Uiso 0.687(5) 1 calc PR B 1
H52B H 0.8906 0.1240 0.0185 0.075 Uiso 0.687(5) 1 calc PR B 1
H52C H 0.9565 0.1564 -0.0128 0.075 Uiso 0.687(5) 1 calc PR B 1
C53 C 0.9952(4) 0.3480(3) 0.00496(12) 0.0487(10) Uani 0.687(5) 1 d PD B 1
H53A H 1.0325 0.3992 0.0201 0.073 Uiso 0.687(5) 1 calc PR B 1
H53B H 0.9321 0.3775 -0.0077 0.073 Uiso 0.687(5) 1 calc PR B 1
H53C H 1.0401 0.3232 -0.0122 0.073 Uiso 0.687(5) 1 calc PR B 1
C54 C 1.0635(4) 0.2170(5) 0.04848(15) 0.0546(15) Uani 0.687(5) 1 d PD B 1
H54A H 1.1097 0.1921 0.0318 0.082 Uiso 0.687(5) 1 calc PR B 1
H54B H 1.0447 0.1614 0.0635 0.082 Uiso 0.687(5) 1 calc PR B 1
H54C H 1.0991 0.2696 0.0634 0.082 Uiso 0.687(5) 1 calc PR B 1
C151 C 0.9906(7) 0.2892(7) 0.0336(3) 0.029(2) Uani 0.313(5) 1 d PD B 2
C152 C 0.9497(7) 0.3082(7) -0.0053(2) 0.046(2) Uani 0.313(5) 1 d PD B 2
H15A H 1.0052 0.2954 -0.0201 0.069 Uiso 0.313(5) 1 calc PR B 2
H15B H 0.9266 0.3783 -0.0082 0.069 Uiso 0.313(5) 1 calc PR B 2
H15C H 0.8910 0.2631 -0.0124 0.069 Uiso 0.313(5) 1 calc PR B 2
C153 C 1.0855(5) 0.3613(6) 0.04320(19) 0.0408(19) Uani 0.313(5) 1 d PD B 2
H15D H 1.1137 0.3511 0.0681 0.061 Uiso 0.313(5) 1 calc PR B 2
H15E H 1.0627 0.4313 0.0397 0.061 Uiso 0.313(5) 1 calc PR B 2
H15F H 1.1394 0.3465 0.0279 0.061 Uiso 0.313(5) 1 calc PR B 2
C154 C 1.0344(12) 0.1818(8) 0.0373(4) 0.062(4) Uani 0.313(5) 1 d PD B 2
H15G H 0.9797 0.1335 0.0290 0.092 Uiso 0.313(5) 1 calc PR B 2
H15H H 1.0591 0.1684 0.0623 0.092 Uiso 0.313(5) 1 calc PR B 2
H15I H 1.0923 0.1749 0.0231 0.092 Uiso 0.313(5) 1 calc PR B 2
C55 C 0.75101(13) 0.53881(12) 0.08107(4) 0.0223(3) Uani 1 1 d . B .
C56 C 0.63317(14) 0.54583(14) 0.06944(5) 0.0290(4) Uani 1 1 d . . .
H56A H 0.6170 0.5154 0.0459 0.044 Uiso 1 1 calc R B .
H56B H 0.6119 0.6167 0.0685 0.044 Uiso 1 1 calc R . .
H56C H 0.5956 0.5098 0.0865 0.044 Uiso 1 1 calc R . .
C57 C 0.80499(16) 0.60562(14) 0.05581(5) 0.0341(4) Uani 1 1 d . . .
H57A H 0.7877 0.5817 0.0314 0.051 Uiso 1 1 calc R B .
H57B H 0.8805 0.6026 0.0623 0.051 Uiso 1 1 calc R . .
H57C H 0.7813 0.6753 0.0576 0.051 Uiso 1 1 calc R . .
C58 C 0.77678(15) 0.58097(13) 0.11879(5) 0.0286(4) Uani 1 1 d . . .
H58A H 0.7598 0.6529 0.1189 0.043 Uiso 1 1 calc R B .
H58B H 0.8511 0.5717 0.1266 0.043 Uiso 1 1 calc R . .
H58C H 0.7359 0.5452 0.1350 0.043 Uiso 1 1 calc R . .
C59 C 0.40473(12) 0.37928(12) 0.14703(4) 0.0202(3) Uani 1 1 d . A .
C60 C 0.34074(13) 0.30852(13) 0.12947(5) 0.0238(3) Uani 1 1 d . . .
H60 H 0.3641 0.2711 0.1106 0.029 Uiso 1 1 calc R . .
C61 C 0.24189(13) 0.29116(14) 0.13911(5) 0.0271(4) Uani 1 1 d . . .
H61 H 0.1990 0.2409 0.1271 0.033 Uiso 1 1 calc R . .
C62 C 0.20549(14) 0.34647(15) 0.16599(5) 0.0282(4) Uani 1 1 d . . .
C63 C 0.27189(15) 0.41917(15) 0.18247(5) 0.0328(4) Uani 1 1 d . . .
H63 H 0.2473 0.4582 0.2007 0.039 Uiso 1 1 calc R . .
C64 C 0.37220(14) 0.43893(14) 0.17404(5) 0.0292(4) Uani 1 1 d . . .
C65 C 0.09739(15) 0.32975(17) 0.17764(5) 0.0357(4) Uani 1 1 d . . .
C66 C 0.0375(2) 0.2496(4) 0.15499(10) 0.1172(19) Uani 1 1 d . . .
H66A H 0.0786 0.1875 0.1557 0.176 Uiso 1 1 calc R . .
H66B H 0.0241 0.2734 0.1304 0.176 Uiso 1 1 calc R . .
H66C H -0.0288 0.2364 0.1642 0.176 Uiso 1 1 calc R . .
C67 C 0.0349(2) 0.4260(3) 0.17462(10) 0.0840(12) Uani 1 1 d . . .
H67A H -0.0331 0.4142 0.1827 0.126 Uiso 1 1 calc R . .
H67B H 0.0253 0.4482 0.1498 0.126 Uiso 1 1 calc R . .
H67C H 0.0721 0.4782 0.1894 0.126 Uiso 1 1 calc R . .
C68 C 0.10784(18) 0.2931(2) 0.21550(7) 0.0516(6) Uani 1 1 d . . .
H68A H 0.1415 0.3451 0.2312 0.077 Uiso 1 1 calc R . .
H68B H 0.1501 0.2317 0.2176 0.077 Uiso 1 1 calc R . .
H68C H 0.0387 0.2786 0.2223 0.077 Uiso 1 1 calc R . .
C69 C 0.44145(18) 0.51950(18) 0.19366(7) 0.0511(6) Uani 1 1 d . . .
C70 C 0.53731(19) 0.4688(2) 0.21420(6) 0.0617(8) Uani 1 1 d . . .
H70A H 0.5145 0.4157 0.2295 0.093 Uiso 1 1 calc R . .
H70B H 0.5778 0.5191 0.2288 0.093 Uiso 1 1 calc R . .
H70C H 0.5806 0.4393 0.1974 0.093 Uiso 1 1 calc R . .
C71 C 0.4753(2) 0.59764(18) 0.16759(9) 0.0668(8) Uani 1 1 d . . .
H71A H 0.5203 0.5655 0.1519 0.100 Uiso 1 1 calc R . .
H71B H 0.5135 0.6520 0.1808 0.100 Uiso 1 1 calc R . .
H71C H 0.4137 0.6254 0.1534 0.100 Uiso 1 1 calc R . .
C72 C 0.3832(3) 0.5767(3) 0.22060(10) 0.1002(15) Uani 1 1 d . . .
H72A H 0.3226 0.6109 0.2081 0.150 Uiso 1 1 calc R . .
H72B H 0.4298 0.6266 0.2331 0.150 Uiso 1 1 calc R . .
H72C H 0.3602 0.5290 0.2378 0.150 Uiso 1 1 calc R . .
N1 N 0.58864(12) 0.02779(11) 0.22563(4) 0.0270(3) Uani 1 1 d . . .
N2 N 0.66981(12) -0.04081(11) 0.18489(4) 0.0260(3) Uani 1 1 d . . .
O1 O 0.55270(9) 0.26233(8) 0.09200(3) 0.0190(2) Uani 1 1 d . . .
O2 O 0.67717(8) 0.38117(8) 0.12339(3) 0.0197(2) Uani 1 1 d . . .
O3 O 0.50414(8) 0.39615(8) 0.13609(3) 0.0200(2) Uani 1 1 d . . .
P1 P 0.58503(3) 0.30800(3) 0.130888(10) 0.01597(8) Uani 1 1 d . A .
Cl1 Cl 0.72675(4) 0.26862(4) 0.207520(12) 0.03737(11) Uani 1 1 d . A .
Pd1 Pd 0.607598(9) 0.177635(9) 0.166623(3) 0.01584(4) Uani 1 1 d . . .
C81 C 0.6825(6) 0.4483(6) -0.0675(2) 0.0480(19) Uani 0.379(7) 1 d PD C 1
H81A H 0.6796 0.5200 -0.0746 0.058 Uiso 0.379(7) 1 calc PR C 1
H81B H 0.6289 0.4120 -0.0833 0.058 Uiso 0.379(7) 1 calc PR C 1
C82 C 0.6572(19) 0.4417(17) -0.0332(6) 0.085(7) Uani 0.379(7) 1 d P C 1
H82A H 0.6610 0.3712 -0.0255 0.127 Uiso 0.379(7) 1 calc PR C 1
H82B H 0.5864 0.4670 -0.0324 0.127 Uiso 0.379(7) 1 calc PR C 1
H82C H 0.7061 0.4821 -0.0174 0.127 Uiso 0.379(7) 1 calc PR C 1
C83 C 0.8048(6) 0.4160(5) -0.10792(15) 0.0444(19) Uani 0.379(7) 1 d PD C 1
H83A H 0.8064 0.4871 -0.1156 0.053 Uiso 0.379(7) 1 calc PR C 1
H83B H 0.7525 0.3790 -0.1242 0.053 Uiso 0.379(7) 1 calc PR C 1
C84 C 0.917(2) 0.3655(19) -0.1069(7) 0.064(6) Uani 0.379(7) 1 d P C 1
H84A H 0.9147 0.2974 -0.0971 0.096 Uiso 0.379(7) 1 calc PR C 1
H84B H 0.9678 0.4060 -0.0920 0.096 Uiso 0.379(7) 1 calc PR C 1
H84C H 0.9363 0.3621 -0.1311 0.096 Uiso 0.379(7) 1 calc PR C 1
C181 C 0.7303(4) 0.4819(3) -0.05512(12) 0.0461(11) Uani 0.621(7) 1 d PD C 2
H18A H 0.6912 0.5271 -0.0727 0.055 Uiso 0.621(7) 1 calc PR C 2
H18B H 0.7814 0.5231 -0.0399 0.055 Uiso 0.621(7) 1 calc PR C 2
C182 C 0.6554(7) 0.4326(9) -0.0323(2) 0.046(2) Uani 0.621(7) 1 d P C 2
H18C H 0.6031 0.3940 -0.0475 0.069 Uiso 0.621(7) 1 calc PR C 2
H18D H 0.6208 0.4847 -0.0196 0.069 Uiso 0.621(7) 1 calc PR C 2
H18E H 0.6940 0.3873 -0.0151 0.069 Uiso 0.621(7) 1 calc PR C 2
C183 C 0.8629(4) 0.4438(3) -0.09347(12) 0.0473(12) Uani 0.621(7) 1 d PD C 2
H18F H 0.9212 0.4717 -0.0771 0.057 Uiso 0.621(7) 1 calc PR C 2
H18G H 0.8344 0.4991 -0.1092 0.057 Uiso 0.621(7) 1 calc PR C 2
C184 C 0.9035(12) 0.3646(8) -0.1153(4) 0.052(3) Uani 0.621(7) 1 d P C 2
H18H H 0.9274 0.3074 -0.1001 0.078 Uiso 0.621(7) 1 calc PR C 2
H18I H 0.9618 0.3913 -0.1267 0.078 Uiso 0.621(7) 1 calc PR C 2
H18J H 0.8483 0.3423 -0.1335 0.078 Uiso 0.621(7) 1 calc PR C 2
O81 O 0.78299(13) 0.40889(13) -0.07297(5) 0.0537(4) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 C1 N2 108.38(14) . . ?
N1 C1 Pd1 124.19(12) . . ?
N2 C1 Pd1 127.41(11) . . ?
N1 C2 C3 102.22(14) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
N2 C3 C2 101.56(14) . . ?
N2 C3 H3A 111.5 . . ?
C2 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 C9 121.68(16) . . ?
C5 C4 N1 120.41(16) . . ?
C9 C4 N1 117.88(16) . . ?
C4 C5 C6 118.01(17) . . ?
C4 C5 C10 122.56(16) . . ?
C6 C5 C10 119.43(17) . . ?
C7 C6 C5 121.69(19) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 118.50(18) . . ?
C8 C7 C11 121.2(2) . . ?
C6 C7 C11 120.3(2) . . ?
C7 C8 C9 121.88(19) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 118.17(18) . . ?
C8 C9 C12 120.56(19) . . ?
C4 C9 C12 121.26(18) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.05(15) . . ?
C14 C13 N2 119.36(16) . . ?
C18 C13 N2 119.44(15) . . ?
C13 C14 C15 118.05(16) . . ?
C13 C14 C19 122.82(17) . . ?
C15 C14 C19 119.12(18) . . ?
C16 C15 C14 122.39(17) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.01(16) . . ?
C15 C16 C20 120.20(18) . . ?
C17 C16 C20 121.77(18) . . ?
C16 C17 C18 121.99(17) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 118.28(16) . . ?
C17 C18 C21 120.44(18) . . ?
C13 C18 C21 121.22(17) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C36 C31 C32 124.88(14) . . ?
C36 C31 O1 117.16(13) . . ?
C32 C31 O1 117.76(13) . . ?
C33 C32 C31 115.83(14) . . ?
C33 C32 Pd1 126.65(11) . . ?
C31 C32 Pd1 117.39(11) . . ?
C34 C33 C32 122.38(15) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.97(15) . . ?
C33 C34 C37 123.4(3) . . ?
C35 C34 C37 118.6(3) . . ?
C33 C34 C137 119.3(5) . . ?
C35 C34 C137 121.2(5) . . ?
C37 C34 C137 14.4(6) . . ?
C36 C35 C34 123.00(15) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C35 C36 C31 115.36(14) . . ?
C35 C36 C41 122.66(15) . . ?
C31 C36 C41 121.96(15) . . ?
C38 C37 C40 111.7(5) . . ?
C38 C37 C39 96.7(5) . . ?
C40 C37 C39 112.1(4) . . ?
C38 C37 C34 116.0(5) . . ?
C40 C37 C34 107.3(4) . . ?
C39 C37 C34 113.0(4) . . ?
C138 C137 C140 92.5(8) . . ?
C138 C137 C34 110.5(9) . . ?
C140 C137 C34 111.1(7) . . ?
C138 C137 C139 128.3(8) . . ?
C140 C137 C139 103.1(8) . . ?
C34 C137 C139 108.9(7) . . ?
C137 C138 H13A 109.5 . . ?
C137 C138 H13B 109.5 . . ?
H13A C138 H13B 109.5 . . ?
C137 C138 H13C 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C137 C139 H13D 109.5 . . ?
C137 C139 H13E 109.5 . . ?
H13D C139 H13E 109.5 . . ?
C137 C139 H13F 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C42 C41 C36 109.91(15) . . ?
C42 C41 C44 107.25(17) . . ?
C36 C41 C44 111.43(16) . . ?
C42 C41 C43 110.08(17) . . ?
C36 C41 C43 110.57(15) . . ?
C44 C41 C43 107.52(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 122.41(15) . . ?
C46 C45 O2 120.03(14) . . ?
C50 C45 O2 117.56(14) . . ?
C45 C46 C47 119.79(16) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.72(17) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 117.60(16) . . ?
C47 C48 C51 116.9(3) . . ?
C49 C48 C51 125.3(3) . . ?
C47 C48 C151 127.8(4) . . ?
C49 C48 C151 113.4(4) . . ?
C51 C48 C151 19.6(3) . . ?
C48 C49 C50 123.75(16) . . ?
C48 C49 H49 118.1 . . ?
C50 C49 H49 118.1 . . ?
C45 C50 C49 115.68(15) . . ?
C45 C50 C55 122.55(14) . . ?
C49 C50 C55 121.77(14) . . ?
C52 C51 C54 110.4(4) . . ?
C52 C51 C53 108.8(4) . . ?
C54 C51 C53 109.2(5) . . ?
C52 C51 C48 111.6(3) . . ?
C54 C51 C48 107.5(4) . . ?
C53 C51 C48 109.4(3) . . ?
C152 C151 C154 109.0(9) . . ?
C152 C151 C153 107.3(7) . . ?
C154 C151 C153 106.0(9) . . ?
C152 C151 C48 107.0(7) . . ?
C154 C151 C48 109.8(8) . . ?
C153 C151 C48 117.5(6) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C57 C55 C50 111.43(14) . . ?
C57 C55 C58 107.84(15) . . ?
C50 C55 C58 109.68(14) . . ?
C57 C55 C56 107.16(15) . . ?
C50 C55 C56 110.58(14) . . ?
C58 C55 C56 110.09(14) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 121.79(15) . . ?
C60 C59 O3 118.93(14) . . ?
C64 C59 O3 119.19(15) . . ?
C59 C60 C61 120.48(16) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 120.63(17) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 116.97(16) . . ?
C61 C62 C65 122.51(17) . . ?
C63 C62 C65 120.52(17) . . ?
C62 C63 C64 124.66(17) . . ?
C62 C63 H63 117.7 . . ?
C64 C63 H63 117.7 . . ?
C63 C64 C59 115.42(16) . . ?
C63 C64 C69 121.74(16) . . ?
C59 C64 C69 122.84(16) . . ?
C68 C65 C67 109.4(2) . . ?
C68 C65 C66 107.1(2) . . ?
C67 C65 C66 108.5(3) . . ?
C68 C65 C62 109.84(16) . . ?
C67 C65 C62 110.75(18) . . ?
C66 C65 C62 111.12(18) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 C71 110.8(2) . . ?
C64 C69 C70 109.30(19) . . ?
C71 C69 C70 110.4(2) . . ?
C64 C69 C72 111.27(18) . . ?
C71 C69 C72 107.1(2) . . ?
C70 C69 C72 108.0(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 C4 126.13(14) . . ?
C1 N1 C2 112.31(14) . . ?
C4 N1 C2 121.55(14) . . ?
C1 N2 C13 125.56(14) . . ?
C1 N2 C3 112.68(14) . . ?
C13 N2 C3 119.85(14) . . ?
C31 O1 P1 112.50(9) . . ?
C45 O2 P1 122.46(10) . . ?
C59 O3 P1 123.48(10) . . ?
O2 P1 O3 95.21(6) . . ?
O2 P1 O1 100.74(6) . . ?
O3 P1 O1 106.68(6) . . ?
O2 P1 Pd1 122.96(5) . . ?
O3 P1 Pd1 122.84(4) . . ?
O1 P1 Pd1 105.70(4) . . ?
C32 Pd1 C1 94.00(6) . . ?
C32 Pd1 P1 79.42(5) . . ?
C1 Pd1 P1 172.73(5) . . ?
C32 Pd1 Cl1 170.41(4) . . ?
C1 Pd1 Cl1 94.59(5) . . ?
P1 Pd1 Cl1 91.76(2) . . ?
C82 C81 O81 115.7(11) . . ?
C82 C81 H81A 108.4 . . ?
O81 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
O81 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
O81 C83 C84 103.6(10) . . ?
O81 C83 H83A 111.0 . . ?
C84 C83 H83A 111.0 . . ?
O81 C83 H83B 111.0 . . ?
C84 C83 H83B 111.0 . . ?
H83A C83 H83B 109.0 . . ?
O81 C181 C182 110.8(5) . . ?
O81 C181 H18A 109.5 . . ?
C182 C181 H18A 109.5 . . ?
O81 C181 H18B 109.5 . . ?
C182 C181 H18B 109.5 . . ?
H18A C181 H18B 108.1 . . ?
C181 C182 H18C 109.5 . . ?
C181 C182 H18D 109.5 . . ?
H18C C182 H18D 109.5 . . ?
C181 C182 H18E 109.5 . . ?
H18C C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
O81 C183 C184 113.5(6) . . ?
O81 C183 H18F 108.9 . . ?
C184 C183 H18F 108.9 . . ?
O81 C183 H18G 108.9 . . ?
C184 C183 H18G 108.9 . . ?
H18F C183 H18G 107.7 . . ?
C183 C184 H18H 109.5 . . ?
C183 C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
C183 C184 H18J 109.5 . . ?
H18H C184 H18J 109.5 . . ?
H18I C184 H18J 109.5 . . ?
C83 O81 C181 125.3(3) . . ?
C83 O81 C81 113.7(4) . . ?
C181 O81 C81 35.0(3) . . ?
C83 O81 C183 39.2(3) . . ?
C181 O81 C183 117.2(3) . . ?
C81 O81 C183 132.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(2) . ?
C1 N2 1.338(2) . ?
C1 Pd1 2.0661(16) . ?
C2 N1 1.480(2) . ?
C2 C3 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.480(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.389(2) . ?
C4 C9 1.397(3) . ?
C4 N1 1.443(2) . ?
C5 C6 1.398(3) . ?
C5 C10 1.500(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 C11 1.510(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.504(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.389(2) . ?
C13 C18 1.395(2) . ?
C13 N2 1.438(2) . ?
C14 C15 1.393(3) . ?
C14 C19 1.500(3) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 C20 1.513(3) . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 C21 1.498(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C36 1.393(2) . ?
C31 C32 1.397(2) . ?
C31 O1 1.4134(18) . ?
C32 C33 1.393(2) . ?
C32 Pd1 2.0352(15) . ?
C33 C34 1.392(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(2) . ?
C34 C37 1.540(5) . ?
C34 C137 1.564(7) . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 C41 1.535(2) . ?
C37 C38 1.449(7) . ?
C37 C40 1.497(8) . ?
C37 C39 1.524(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C137 C138 1.535(12) . ?
C137 C140 1.556(12) . ?
C137 C139 1.599(12) . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C41 C42 1.534(3) . ?
C41 C44 1.536(3) . ?
C41 C43 1.541(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.381(2) . ?
C45 C50 1.393(2) . ?
C45 O2 1.4081(18) . ?
C46 C47 1.383(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(3) . ?
C48 C51 1.551(4) . ?
C48 C151 1.569(7) . ?
C49 C50 1.400(2) . ?
C49 H49 0.9500 . ?
C50 C55 1.534(2) . ?
C51 C52 1.521(6) . ?
C51 C54 1.521(6) . ?
C51 C53 1.531(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C151 C152 1.526(12) . ?
C151 C154 1.536(11) . ?
C151 C153 1.567(10) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C55 C57 1.534(2) . ?
C55 C58 1.537(2) . ?
C55 C56 1.540(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.372(2) . ?
C59 C64 1.399(2) . ?
C59 O3 1.4162(18) . ?
C60 C61 1.391(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.391(3) . ?
C62 C65 1.533(2) . ?
C63 C64 1.399(2) . ?
C63 H63 0.9500 . ?
C64 C69 1.532(3) . ?
C65 C68 1.507(3) . ?
C65 C67 1.510(3) . ?
C65 C66 1.522(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.533(4) . ?
C69 C70 1.541(4) . ?
C69 C72 1.541(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O1 P1 1.6046(11) . ?
O2 P1 1.5904(11) . ?
O3 P1 1.5988(12) . ?
P1 Pd1 2.1976(5) . ?
Cl1 Pd1 2.3840(5) . ?
C81 C82 1.38(2) . ?
C81 O81 1.441(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O81 1.391(5) . ?
C83 C84 1.59(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C181 O81 1.405(4) . ?
C181 C182 1.523(11) . ?
C181 H18A 0.9900 . ?
C181 H18B 0.9900 . ?
C182 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C183 O81 1.443(4) . ?
C183 C184 1.473(15) . ?
C183 H18F 0.9900 . ?
C183 H18G 0.9900 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
C184 H18J 0.9800 . ?
