#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:41:08 +0300 (Mon, 04 May 2020) $
#$Revision: 251468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134601.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_4134601
loop_
_publ_author_name
'Tran, Quan H.'
'Brookhart, Maurice'
'Daugulis, Olafs'
_publ_section_title
;
 New Neutral Nickel and Palladium Sandwich Catalysts: Synthesis of
 Ultra-High Molecular Weight Polyethylene (UHMWPE) via Highly Controlled
 Polymerization and Mechanistic Studies of Chain Propagation.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7198
_journal_page_last               7206
_journal_paper_doi               10.1021/jacs.0c02045
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C44 H27 Cl4 F3 N2 O Pd'
_chemical_formula_weight         904.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.268(2)
_cell_angle_beta                 95.438(2)
_cell_angle_gamma                95.772(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4494(5)
_cell_length_b                   18.2610(9)
_cell_length_c                   19.2278(9)
_cell_measurement_reflns_used    9482
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.30
_cell_volume                     3979.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52748
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.343
_diffrn_reflns_theta_min         2.309
_exptl_absorpt_coefficient_mu    6.662
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         14205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+3.5726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13231
_reflns_number_total             14205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02045_si_002.cif
_cod_data_source_block           QT13-51-1_XW189
_cod_depositor_comments
'Adding full bibliography for 4134600--4134602.cif.'
_cod_database_code               4134601
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.11531(2) 0.06741(2) 0.30969(2) 0.01663(5) Uani 1 1 d . . . . .
Pd2 Pd 0.92924(2) 0.66016(2) 0.22021(2) 0.02166(5) Uani 1 1 d . . . . .
Cl1 Cl 0.37406(6) 0.15844(5) 0.07032(4) 0.04623(18) Uani 1 1 d . . . . .
Cl2 Cl 0.41451(6) -0.04163(4) 0.26921(4) 0.04687(18) Uani 1 1 d . . . . .
Cl3 Cl 0.01102(5) 0.09869(3) 0.50248(3) 0.02685(12) Uani 1 1 d . . . . .
Cl4 Cl -0.04986(5) 0.31070(3) 0.31534(3) 0.02612(12) Uani 1 1 d . . . . .
Cl5 Cl 1.05606(5) 0.62519(4) 0.50650(3) 0.03191(14) Uani 1 1 d . . . . .
Cl6 Cl 1.20895(5) 0.82496(4) 0.32398(4) 0.03576(14) Uani 1 1 d . . . . .
Cl7 Cl 0.73769(6) 0.41648(4) 0.16387(4) 0.04661(18) Uani 1 1 d . . . . .
Cl8 Cl 0.95820(7) 0.61857(4) 0.00772(3) 0.03945(16) Uani 1 1 d . . . . .
F1 F -0.00046(13) 0.17249(9) 0.08737(7) 0.0318(3) Uani 1 1 d . . . . .
F2 F 0.12718(14) 0.26534(10) 0.10884(9) 0.0444(4) Uani 1 1 d . . . . .
F3 F -0.03642(15) 0.26046(9) 0.15549(8) 0.0397(4) Uani 1 1 d . . . . .
F4 F 0.68621(12) 0.56834(8) 0.39912(8) 0.0302(3) Uani 1 1 d . . . . .
F5 F 0.79853(13) 0.48425(9) 0.42166(8) 0.0363(4) Uani 1 1 d . . . . .
F6 F 0.67012(13) 0.47037(9) 0.33300(9) 0.0358(3) Uani 1 1 d . . . . .
O1 O 0.27377(13) 0.13589(8) 0.31830(8) 0.0198(3) Uani 1 1 d . . . . .
O2 O 1.06835(14) 0.60353(9) 0.26313(9) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.04856(16) 0.12107(10) 0.22453(10) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.18832(17) 0.01503(11) 0.39024(10) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.81026(17) 0.61023(11) 0.28185(10) 0.0211(4) Uani 1 1 d . . . . .
N4 N 1.05051(19) 0.71333(12) 0.16591(11) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.28961(19) 0.19430(12) 0.28470(12) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.21371(19) 0.21756(13) 0.22966(12) 0.0204(5) Uani 1 1 d . . . . .
H2 H 0.238917 0.262405 0.208878 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1046(2) 0.18144(13) 0.20221(12) 0.0208(5) Uani 1 1 d . . . . .
C4 C -0.06641(19) 0.09254(13) 0.19332(12) 0.0208(5) Uani 1 1 d . . . . .
C5 C -0.08304(19) 0.02589(13) 0.15100(12) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.0096(2) -0.01475(13) 0.12969(12) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.1385(2) 0.01005(14) 0.14318(13) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.1908(2) 0.06441(15) 0.10354(13) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.145169 0.086144 0.067247 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3106(2) 0.08680(16) 0.11741(14) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.3806(2) 0.05490(16) 0.16848(15) 0.0348(6) Uani 1 1 d . . . . .
H10 H 0.462272 0.070730 0.177746 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3273(2) -0.00053(16) 0.20526(15) 0.0325(6) Uani 1 1 d . . . . .
C12 C 0.2075(2) -0.02414(14) 0.19395(13) 0.0266(5) Uani 1 1 d . . . . .
H12 H 0.173434 -0.062736 0.220231 0.032 Uiso 1 1 calc R U . . .
C13 C -0.0193(2) -0.08128(14) 0.09363(13) 0.0279(5) Uani 1 1 d . . . . .
H13 H 0.042431 -0.108237 0.080561 0.034 Uiso 1 1 calc R U . . .
C14 C -0.1363(2) -0.11039(14) 0.07567(14) 0.0298(5) Uani 1 1 d . . . . .
H14 H -0.153081 -0.156689 0.051399 0.036 Uiso 1 1 calc R U . . .
C15 C -0.2259(2) -0.07210(14) 0.09312(13) 0.0282(5) Uani 1 1 d . . . . .
H15 H -0.305279 -0.091440 0.079864 0.034 Uiso 1 1 calc R U . . .
C16 C -0.2024(2) -0.00386(14) 0.13074(13) 0.0247(5) Uani 1 1 d . . . . .
C17 C -0.2975(2) 0.03383(15) 0.14987(15) 0.0312(6) Uani 1 1 d . . . . .
H17 H -0.376260 0.014278 0.135141 0.037 Uiso 1 1 calc R U . . .
C18 C -0.2777(2) 0.09745(15) 0.18895(15) 0.0310(6) Uani 1 1 d . . . . .
H18 H -0.342176 0.122408 0.200997 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1610(2) 0.12648(14) 0.21167(13) 0.0254(5) Uani 1 1 d . . . . .
H19 H -0.147888 0.170260 0.240144 0.031 Uiso 1 1 calc R U . . .
C20 C 0.0482(2) 0.21988(14) 0.13840(13) 0.0272(5) Uani 1 1 d . . . . .
C21 C 0.40561(19) 0.23935(12) 0.30487(12) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.44113(18) 0.26805(12) 0.37443(12) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.36637(19) 0.26923(13) 0.43013(13) 0.0208(5) Uani 1 1 d . . . . .
C24 C 0.23701(19) 0.24663(12) 0.42112(12) 0.0193(4) Uani 1 1 d . . . . .
C25 C 0.1890(2) 0.18934(13) 0.45979(12) 0.0204(5) Uani 1 1 d . . . . .
H25 H 0.239017 0.163496 0.490513 0.024 Uiso 1 1 calc R U . . .
C26 C 0.0686(2) 0.17025(13) 0.45333(12) 0.0203(5) Uani 1 1 d . . . . .
C27 C -0.0079(2) 0.20590(13) 0.40882(12) 0.0221(5) Uani 1 1 d . . . . .
H27 H -0.090569 0.191943 0.404254 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0419(2) 0.26294(13) 0.37127(12) 0.0211(5) Uani 1 1 d . . . . .
C29 C 0.16166(19) 0.28462(13) 0.37680(12) 0.0201(4) Uani 1 1 d . . . . .
H29 H 0.192339 0.324651 0.350948 0.024 Uiso 1 1 calc R U . . .
C30 C 0.4124(2) 0.29538(14) 0.49583(13) 0.0264(5) Uani 1 1 d . . . . .
H30 H 0.362416 0.293940 0.532610 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5316(2) 0.32428(15) 0.51014(14) 0.0316(6) Uani 1 1 d . . . . .
H31 H 0.561122 0.342162 0.555861 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6034(2) 0.32620(14) 0.45787(15) 0.0305(6) Uani 1 1 d . . . . .
H32 H 0.683068 0.346902 0.467093 0.037 Uiso 1 1 calc R U . . .
C33 C 0.56199(19) 0.29789(13) 0.38965(13) 0.0235(5) Uani 1 1 d . . . . .
C34 C 0.6398(2) 0.29916(14) 0.33676(15) 0.0291(6) Uani 1 1 d . . . . .
H34 H 0.719937 0.318253 0.347586 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6021(2) 0.27357(14) 0.27067(15) 0.0289(5) Uani 1 1 d . . . . .
H35 H 0.655177 0.275793 0.235472 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4841(2) 0.24376(13) 0.25465(13) 0.0244(5) Uani 1 1 d . . . . .
H36 H 0.458084 0.226333 0.208292 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2401(2) -0.01109(13) 0.43536(12) 0.0213(5) Uani 1 1 d . . . . .
C38 C 0.3066(2) -0.04180(13) 0.49280(13) 0.0226(5) Uani 1 1 d . . . . .
C39 C 0.2793(2) -0.02907(14) 0.56049(13) 0.0277(5) Uani 1 1 d . . . . .
H39 H 0.215814 -0.001389 0.568987 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3459(3) -0.05734(16) 0.61547(15) 0.0353(6) Uani 1 1 d . . . . .
H40 H 0.327836 -0.049144 0.662049 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4383(3) -0.09736(16) 0.60312(15) 0.0382(7) Uani 1 1 d . . . . .
H41 H 0.484488 -0.115775 0.641214 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4637(3) -0.11063(17) 0.53560(17) 0.0405(7) Uani 1 1 d . . . . .
H42 H 0.526457 -0.139008 0.527421 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3987(2) -0.08304(15) 0.47969(15) 0.0326(6) Uani 1 1 d . . . . .
H43 H 0.416457 -0.092014 0.433182 0.039 Uiso 1 1 calc R U . . .
C44 C -0.0347(2) -0.00066(14) 0.31558(13) 0.0267(5) Uani 1 1 d . . . . .
H44A H -0.102187 0.028443 0.314662 0.040 Uiso 1 1 calc R U . . .
H44B H -0.028423 -0.027404 0.359185 0.040 Uiso 1 1 calc R U . . .
H44C H -0.045891 -0.035895 0.275727 0.040 Uiso 1 1 calc R U . . .
C45 C 1.0509(2) 0.54765(13) 0.29997(12) 0.0213(5) Uani 1 1 d . . . . .
C46 C 0.9464(2) 0.52437(13) 0.32895(12) 0.0226(5) Uani 1 1 d . . . . .
H46 H 0.948310 0.482067 0.356756 0.027 Uiso 1 1 calc R U . . .
C47 C 0.8387(2) 0.55577(13) 0.32206(12) 0.0208(5) Uani 1 1 d . . . . .
C48 C 0.6937(2) 0.63376(13) 0.27926(13) 0.0231(5) Uani 1 1 d . . . . .
C49 C 0.6735(2) 0.70375(13) 0.30853(13) 0.0235(5) Uani 1 1 d . . . . .
C50 C 0.7627(2) 0.75712(14) 0.34273(12) 0.0229(5) Uani 1 1 d . . . . .
C51 C 0.8872(2) 0.74300(13) 0.36450(13) 0.0225(5) Uani 1 1 d . . . . .
C52 C 0.9118(2) 0.69486(13) 0.41770(13) 0.0238(5) Uani 1 1 d . . . . .
H52 H 0.849356 0.668043 0.438437 0.029 Uiso 1 1 calc R U . . .
C53 C 1.0282(2) 0.68629(14) 0.44025(13) 0.0260(5) Uani 1 1 d . . . . .
C54 C 1.1217(2) 0.72494(14) 0.41218(13) 0.0274(5) Uani 1 1 d . . . . .
H54 H 1.201062 0.718224 0.427658 0.033 Uiso 1 1 calc R U . . .
C55 C 1.0948(2) 0.77370(14) 0.36071(14) 0.0269(5) Uani 1 1 d . . . . .
C56 C 0.9796(2) 0.78351(13) 0.33619(13) 0.0246(5) Uani 1 1 d . . . . .
H56 H 0.964105 0.817439 0.300562 0.029 Uiso 1 1 calc R U . . .
C57 C 0.7340(2) 0.82636(14) 0.35989(14) 0.0286(5) Uani 1 1 d . . . . .
H57 H 0.794945 0.862722 0.378311 0.034 Uiso 1 1 calc R U . . .
C58 C 0.6178(2) 0.84471(15) 0.35099(15) 0.0335(6) Uani 1 1 d . . . . .
H58 H 0.600321 0.892580 0.364084 0.040 Uiso 1 1 calc R U . . .
C59 C 0.5304(2) 0.79379(16) 0.32361(16) 0.0349(6) Uani 1 1 d . . . . .
H59 H 0.451133 0.805474 0.320082 0.042 Uiso 1 1 calc R U . . .
C60 C 0.5550(2) 0.72365(14) 0.30021(14) 0.0288(5) Uani 1 1 d . . . . .
C61 C 0.4624(2) 0.67384(15) 0.26671(16) 0.0342(6) Uani 1 1 d . . . . .
H61 H 0.383402 0.685970 0.264424 0.041 Uiso 1 1 calc R U . . .
C62 C 0.4859(2) 0.60908(15) 0.23797(15) 0.0340(6) Uani 1 1 d . . . . .
H62 H 0.423810 0.576772 0.214348 0.041 Uiso 1 1 calc R U . . .
C63 C 0.6029(2) 0.58960(14) 0.24314(14) 0.0288(5) Uani 1 1 d . . . . .
H63 H 0.618901 0.545070 0.221179 0.035 Uiso 1 1 calc R U . . .
C64 C 0.7479(2) 0.52006(14) 0.36880(13) 0.0257(5) Uani 1 1 d . . . . .
C65 C 1.1567(2) 0.50618(13) 0.31825(13) 0.0232(5) Uani 1 1 d . . . . .
C66 C 1.2253(2) 0.47720(12) 0.26703(13) 0.0217(5) Uani 1 1 d . . . . .
C67 C 1.1937(2) 0.47227(13) 0.19280(13) 0.0247(5) Uani 1 1 d . . . . .
C68 C 1.0775(2) 0.48931(13) 0.15851(12) 0.0244(5) Uani 1 1 d . . . . .
C69 C 0.9737(2) 0.45044(14) 0.17519(13) 0.0264(5) Uani 1 1 d . . . . .
H69 H 0.975863 0.414342 0.209988 0.032 Uiso 1 1 calc R U . . .
C70 C 0.8670(2) 0.46475(15) 0.14066(14) 0.0306(6) Uani 1 1 d . . . . .
C71 C 0.8593(2) 0.51622(15) 0.08908(14) 0.0322(6) Uani 1 1 d . . . . .
H71 H 0.785472 0.525812 0.066153 0.039 Uiso 1 1 calc R U . . .
C72 C 0.9639(2) 0.55299(14) 0.07244(13) 0.0291(5) Uani 1 1 d . . . . .
C73 C 1.0726(2) 0.54089(14) 0.10586(13) 0.0272(5) Uani 1 1 d . . . . .
H73 H 1.142810 0.567273 0.093195 0.033 Uiso 1 1 calc R U . . .
C74 C 1.2703(2) 0.44578(15) 0.14935(14) 0.0309(6) Uani 1 1 d . . . . .
H74 H 1.249650 0.444266 0.100272 0.037 Uiso 1 1 calc R U . . .
C75 C 1.3777(2) 0.42101(15) 0.17536(15) 0.0325(6) Uani 1 1 d . . . . .
H75 H 1.428614 0.403169 0.144148 0.039 Uiso 1 1 calc R U . . .
C76 C 1.4083(2) 0.42273(14) 0.24555(14) 0.0286(5) Uani 1 1 d . . . . .
H76 H 1.480284 0.405059 0.263126 0.034 Uiso 1 1 calc R U . . .
C77 C 1.3346(2) 0.45048(13) 0.29279(13) 0.0238(5) Uani 1 1 d . . . . .
C78 C 1.3696(2) 0.45212(14) 0.36548(14) 0.0272(5) Uani 1 1 d . . . . .
H78 H 1.443257 0.435704 0.381689 0.033 Uiso 1 1 calc R U . . .
C79 C 1.3004(2) 0.47661(15) 0.41222(13) 0.0289(5) Uani 1 1 d . . . . .
H79 H 1.323943 0.475894 0.460894 0.035 Uiso 1 1 calc R U . . .
C80 C 1.1927(2) 0.50325(15) 0.38822(13) 0.0286(5) Uani 1 1 d . . . . .
H80 H 1.143802 0.519608 0.421398 0.034 Uiso 1 1 calc R U . . .
C81 C 1.1259(2) 0.74199(15) 0.13868(14) 0.0293(5) Uani 1 1 d . . . . .
C82 C 1.2176(2) 0.78013(16) 0.10274(15) 0.0337(6) Uani 1 1 d . . . . .
C83 C 1.3219(3) 0.80957(19) 0.14093(19) 0.0488(8) Uani 1 1 d . . . . .
H83 H 1.334799 0.802534 0.189752 0.059 Uiso 1 1 calc R U . . .
C84 C 1.4067(3) 0.8495(2) 0.1058(2) 0.0670(11) Uani 1 1 d . . . . .
H84 H 1.479114 0.869296 0.130564 0.080 Uiso 1 1 calc R U . . .
C85 C 1.3860(4) 0.8603(3) 0.0355(3) 0.0803(14) Uani 1 1 d . . . . .
H85 H 1.442816 0.889522 0.012254 0.096 Uiso 1 1 calc R U . . .
C86 C 1.2836(4) 0.8293(3) -0.0015(2) 0.0803(14) Uani 1 1 d . . . . .
H86 H 1.271291 0.835935 -0.050405 0.096 Uiso 1 1 calc R U . . .
C87 C 1.1983(3) 0.7882(2) 0.03203(19) 0.0564(9) Uani 1 1 d . . . . .
H87 H 1.127902 0.766206 0.006511 0.068 Uiso 1 1 calc R U . . .
C88 C 0.8051(2) 0.71269(17) 0.16424(15) 0.0360(6) Uani 1 1 d . . . . .
H88A H 0.831306 0.724230 0.118296 0.054 Uiso 1 1 calc R U . . .
H88B H 0.793694 0.758408 0.189195 0.054 Uiso 1 1 calc R U . . .
H88C H 0.730550 0.680785 0.158246 0.054 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
N2 Pd1 C44 87.80(9) . . ?
N2 Pd1 N1 176.94(7) . . ?
C44 Pd1 N1 94.45(9) . . ?
N2 Pd1 O1 85.50(7) . . ?
C44 Pd1 O1 172.20(8) . . ?
N1 Pd1 O1 92.40(7) . . ?
N4 Pd2 C88 88.12(10) . . ?
N4 Pd2 N3 175.94(8) . . ?
C88 Pd2 N3 93.30(10) . . ?
N4 Pd2 O2 85.33(8) . . ?
C88 Pd2 O2 171.07(9) . . ?
N3 Pd2 O2 93.64(7) . . ?
C1 O1 Pd1 123.56(14) . . ?
C45 O2 Pd2 122.01(15) . . ?
C3 N1 C4 121.45(19) . . ?
C3 N1 Pd1 121.92(15) . . ?
C4 N1 Pd1 116.48(14) . . ?
C37 N2 Pd1 173.43(19) . . ?
C47 N3 C48 120.2(2) . . ?
C47 N3 Pd2 120.62(15) . . ?
C48 N3 Pd2 119.11(15) . . ?
C81 N4 Pd2 174.8(2) . . ?
O1 C1 C2 126.6(2) . . ?
O1 C1 C21 114.45(19) . . ?
C2 C1 C21 118.8(2) . . ?
C3 C2 C1 126.8(2) . . ?
C3 C2 H2 116.6 . . ?
C1 C2 H2 116.6 . . ?
N1 C3 C2 127.7(2) . . ?
N1 C3 C20 119.2(2) . . ?
C2 C3 C20 113.0(2) . . ?
C19 C4 C5 121.0(2) . . ?
C19 C4 N1 117.6(2) . . ?
C5 C4 N1 121.1(2) . . ?
C16 C5 C4 116.8(2) . . ?
C16 C5 C6 117.6(2) . . ?
C4 C5 C6 125.5(2) . . ?
C13 C6 C5 119.4(2) . . ?
C13 C6 C7 115.9(2) . . ?
C5 C6 C7 124.7(2) . . ?
C8 C7 C12 119.7(2) . . ?
C8 C7 C6 120.6(2) . . ?
C12 C7 C6 119.6(2) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 Cl1 119.0(2) . . ?
C8 C9 Cl1 119.1(2) . . ?
C11 C10 C9 117.4(2) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
C10 C11 C12 122.8(3) . . ?
C10 C11 Cl2 117.9(2) . . ?
C12 C11 Cl2 119.3(2) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C7 C12 H12 120.7 . . ?
C6 C13 C14 122.3(2) . . ?
C6 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 C5 120.1(2) . . ?
C17 C16 C5 120.3(2) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C4 C19 C18 121.1(2) . . ?
C4 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
F1 C20 F3 106.81(19) . . ?
F1 C20 F2 105.5(2) . . ?
F3 C20 F2 106.6(2) . . ?
F1 C20 C3 113.0(2) . . ?
F3 C20 C3 112.2(2) . . ?
F2 C20 C3 112.34(19) . . ?
C36 C21 C22 120.5(2) . . ?
C36 C21 C1 115.9(2) . . ?
C22 C21 C1 123.0(2) . . ?
C21 C22 C23 125.5(2) . . ?
C21 C22 C33 117.1(2) . . ?
C23 C22 C33 117.3(2) . . ?
C30 C23 C22 120.1(2) . . ?
C30 C23 C24 116.1(2) . . ?
C22 C23 C24 123.8(2) . . ?
C25 C24 C29 119.2(2) . . ?
C25 C24 C23 119.9(2) . . ?
C29 C24 C23 120.8(2) . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 122.2(2) . . ?
C25 C26 Cl3 118.87(18) . . ?
C27 C26 Cl3 118.93(17) . . ?
C26 C27 C28 116.8(2) . . ?
C26 C27 H27 121.6 . . ?
C28 C27 H27 121.6 . . ?
C29 C28 C27 123.0(2) . . ?
C29 C28 Cl4 118.02(18) . . ?
C27 C28 Cl4 118.98(17) . . ?
C28 C29 C24 118.9(2) . . ?
C28 C29 H29 120.5 . . ?
C24 C29 H29 120.5 . . ?
C23 C30 C31 122.0(2) . . ?
C23 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 121.3(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 C22 120.1(2) . . ?
C32 C33 C22 120.0(2) . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C21 C36 C35 121.3(2) . . ?
C21 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
N2 C37 C38 178.3(3) . . ?
C39 C38 C43 121.0(2) . . ?
C39 C38 C37 119.5(2) . . ?
C43 C38 C37 119.5(2) . . ?
C40 C39 C38 119.0(2) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 118.8(3) . . ?
C42 C43 H43 120.6 . . ?
C38 C43 H43 120.6 . . ?
Pd1 C44 H44A 109.5 . . ?
Pd1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Pd1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C45 C46 126.2(2) . . ?
O2 C45 C65 115.9(2) . . ?
C46 C45 C65 117.7(2) . . ?
C45 C46 C47 128.1(2) . . ?
C45 C46 H46 115.9 . . ?
C47 C46 H46 115.9 . . ?
N3 C47 C46 127.6(2) . . ?
N3 C47 C64 119.4(2) . . ?
C46 C47 C64 112.9(2) . . ?
C63 C48 C49 120.4(2) . . ?
C63 C48 N3 117.9(2) . . ?
C49 C48 N3 121.5(2) . . ?
C48 C49 C60 117.2(2) . . ?
C48 C49 C50 125.6(2) . . ?
C60 C49 C50 117.2(2) . . ?
C57 C50 C49 119.6(2) . . ?
C57 C50 C51 115.5(2) . . ?
C49 C50 C51 124.9(2) . . ?
C56 C51 C52 119.5(2) . . ?
C56 C51 C50 119.7(2) . . ?
C52 C51 C50 120.4(2) . . ?
C53 C52 C51 119.5(2) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 122.1(2) . . ?
C54 C53 Cl5 119.43(18) . . ?
C52 C53 Cl5 118.4(2) . . ?
C55 C54 C53 117.1(2) . . ?
C55 C54 H54 121.4 . . ?
C53 C54 H54 121.4 . . ?
C54 C55 C56 122.6(2) . . ?
C54 C55 Cl6 119.30(19) . . ?
C56 C55 Cl6 118.1(2) . . ?
C55 C56 C51 119.1(2) . . ?
C55 C56 H56 120.5 . . ?
C51 C56 H56 120.5 . . ?
C50 C57 C58 122.0(2) . . ?
C50 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C59 C58 C57 119.6(2) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 121.2(2) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C61 119.6(2) . . ?
C59 C60 C49 120.1(2) . . ?
C61 C60 C49 120.3(2) . . ?
C62 C61 C60 120.5(2) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 120.0(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C48 C63 C62 121.3(2) . . ?
C48 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
F6 C64 F5 106.1(2) . . ?
F6 C64 F4 107.18(19) . . ?
F5 C64 F4 105.1(2) . . ?
F6 C64 C47 111.7(2) . . ?
F5 C64 C47 112.37(19) . . ?
F4 C64 C47 113.9(2) . . ?
C80 C65 C66 120.2(2) . . ?
C80 C65 C45 115.9(2) . . ?
C66 C65 C45 123.6(2) . . ?
C77 C66 C67 117.4(2) . . ?
C77 C66 C65 116.8(2) . . ?
C67 C66 C65 125.8(2) . . ?
C74 C67 C66 119.7(2) . . ?
C74 C67 C68 116.2(2) . . ?
C66 C67 C68 124.0(2) . . ?
C69 C68 C73 119.3(2) . . ?
C69 C68 C67 120.2(2) . . ?
C73 C68 C67 120.3(2) . . ?
C70 C69 C68 119.5(2) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C71 C70 C69 122.4(3) . . ?
C71 C70 Cl7 119.0(2) . . ?
C69 C70 Cl7 118.5(2) . . ?
C72 C71 C70 117.0(2) . . ?
C72 C71 H71 121.5 . . ?
C70 C71 H71 121.5 . . ?
C71 C72 C73 122.6(2) . . ?
C71 C72 Cl8 118.5(2) . . ?
C73 C72 Cl8 118.9(2) . . ?
C72 C73 C68 119.1(2) . . ?
C72 C73 H73 120.4 . . ?
C68 C73 H73 120.4 . . ?
C67 C74 C75 122.1(2) . . ?
C67 C74 H74 118.9 . . ?
C75 C74 H74 118.9 . . ?
C76 C75 C74 119.6(2) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C77 121.0(2) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C78 C77 C76 119.5(2) . . ?
C78 C77 C66 120.3(2) . . ?
C76 C77 C66 120.2(2) . . ?
C79 C78 C77 121.2(2) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C78 C79 C80 119.5(2) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C65 C80 C79 121.8(2) . . ?
C65 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
N4 C81 C82 177.6(3) . . ?
C87 C82 C83 121.8(3) . . ?
C87 C82 C81 118.8(3) . . ?
C83 C82 C81 119.3(3) . . ?
C84 C83 C82 118.4(4) . . ?
C84 C83 H83 120.8 . . ?
C82 C83 H83 120.8 . . ?
C85 C84 C83 120.2(4) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.4(4) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C87 120.5(4) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C82 C87 C86 118.6(4) . . ?
C82 C87 H87 120.7 . . ?
C86 C87 H87 120.7 . . ?
Pd2 C88 H88A 109.5 . . ?
Pd2 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Pd2 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
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
Pd1 N2 1.998(2) . ?
Pd1 C44 2.030(2) . ?
Pd1 N1 2.0519(18) . ?
Pd1 O1 2.0882(15) . ?
Pd2 N4 2.002(2) . ?
Pd2 C88 2.032(2) . ?
Pd2 N3 2.048(2) . ?
Pd2 O2 2.0993(16) . ?
Cl1 C9 1.745(3) . ?
Cl2 C11 1.741(3) . ?
Cl3 C26 1.742(2) . ?
Cl4 C28 1.741(2) . ?
Cl5 C53 1.740(3) . ?
Cl6 C55 1.744(3) . ?
Cl7 C70 1.746(3) . ?
Cl8 C72 1.747(3) . ?
F1 C20 1.336(3) . ?
F2 C20 1.340(3) . ?
F3 C20 1.338(3) . ?
F4 C64 1.341(3) . ?
F5 C64 1.338(3) . ?
F6 C64 1.336(3) . ?
O1 C1 1.266(3) . ?
O2 C45 1.265(3) . ?
N1 C3 1.320(3) . ?
N1 C4 1.436(3) . ?
N2 C37 1.144(3) . ?
N3 C47 1.321(3) . ?
N3 C48 1.439(3) . ?
N4 C81 1.140(4) . ?
C1 C2 1.405(3) . ?
C1 C21 1.503(3) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9500 . ?
C3 C20 1.547(3) . ?
C4 C19 1.371(3) . ?
C4 C5 1.435(3) . ?
C5 C16 1.434(3) . ?
C5 C6 1.439(3) . ?
C6 C13 1.380(3) . ?
C6 C7 1.496(3) . ?
C7 C8 1.388(4) . ?
C7 C12 1.396(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.418(3) . ?
C17 C18 1.357(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.411(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C36 1.379(3) . ?
C21 C22 1.433(3) . ?
C22 C23 1.434(3) . ?
C22 C33 1.436(3) . ?
C23 C30 1.378(3) . ?
C23 C24 1.490(3) . ?
C24 C25 1.395(3) . ?
C24 C29 1.400(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.412(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.357(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.420(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.413(4) . ?
C34 C35 1.360(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.438(3) . ?
C38 C39 1.387(4) . ?
C38 C43 1.395(3) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.399(3) . ?
C45 C65 1.510(3) . ?
C46 C47 1.407(3) . ?
C46 H46 0.9500 . ?
C47 C64 1.543(3) . ?
C48 C63 1.372(3) . ?
C48 C49 1.434(3) . ?
C49 C60 1.435(3) . ?
C49 C50 1.438(3) . ?
C50 C57 1.379(4) . ?
C50 C51 1.497(3) . ?
C51 C56 1.390(4) . ?
C51 C52 1.390(3) . ?
C52 C53 1.386(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(4) . ?
C54 C55 1.380(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.354(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.412(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.420(4) . ?
C61 C62 1.356(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.415(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C80 1.373(4) . ?
C65 C66 1.440(3) . ?
C66 C77 1.437(3) . ?
C66 C67 1.437(3) . ?
C67 C74 1.381(4) . ?
C67 C68 1.493(3) . ?
C68 C69 1.390(4) . ?
C68 C73 1.399(4) . ?
C69 C70 1.385(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(4) . ?
C71 C72 1.381(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.386(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.404(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.361(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.417(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.416(4) . ?
C78 C79 1.351(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.411(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.442(4) . ?
C82 C87 1.370(4) . ?
C82 C83 1.393(4) . ?
C83 C84 1.390(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.372(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.376(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.388(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
