#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:11:50 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518031.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_4518031
loop_
_publ_author_name
'Talukder, Md Muktadir'
'Cue, John Michael O.'
'Miller, Justin T.'
'Gamage, Prabhath L.'
'Aslam, Amina'
'McCandless, Gregory T.'
'Biewer, Michael C.'
'Stefan, Mihaela C.'
_publ_section_title
;
 Ligand Steric Effects of α-Diimine Nickel(II) and Palladium(II)
 Complexes in the Suzuki-Miyaura Cross-Coupling Reaction.
;
_journal_issue                   37
_journal_name_full               'ACS omega'
_journal_page_first              24018
_journal_page_last               24032
_journal_paper_doi               10.1021/acsomega.0c03415
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C32 H32 Cl2 N2 Pd, C2 H6 O S'
_chemical_formula_sum            'C34 H38 Cl2 N2 O Pd S'
_chemical_formula_weight         700.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-23 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 119.840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.383(4)
_cell_length_b                   20.236(4)
_cell_length_c                   19.392(4)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.33
_cell_volume                     6598(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL Intrinsic Phasing (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker Kappa D8 Quest CPAD diffractometer (with an Oxford Cryosystems cryostream
cooler)
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            110929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.100
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Krause, Herbst-Irmer, Sheldrick, & Stalke;  J. Appl. Cryst. 2015, 48,
3-10)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         15135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+10.5975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13225
_reflns_number_total             15135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c03415_si_002.cif
_cod_data_source_block           scd2165_MMT_2M465_twin
_cod_depositor_comments
'Adding full bibliography for 4518031--4518034.cif.'
_cod_original_cell_volume        6598(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518031
_publcif_datablock.id            {8deeaae5-d771-44d7-aacd-552175af7f63}
_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   0.854
_shelx_estimated_absorpt_t_max   0.945
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_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_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 0.40935(2) 0.22272(2) 0.16752(2) 0.01810(7) Uani 1 1 d . . . . .
Cl1 Cl 0.49504(6) 0.14109(5) 0.17837(7) 0.0273(2) Uani 1 1 d . . . . .
Cl2 Cl 0.49674(6) 0.30209(5) 0.17551(6) 0.0258(2) Uani 1 1 d . . . . .
N1 N 0.32326(19) 0.15647(16) 0.15556(19) 0.0161(7) Uani 1 1 d . . . . .
N2 N 0.3217(2) 0.28889(16) 0.15004(19) 0.0167(7) Uani 1 1 d . . . . .
C1 C 0.2553(2) 0.1856(2) 0.1273(2) 0.0192(8) Uani 1 1 d . . . . .
C2 C 0.2541(2) 0.2592(2) 0.1247(2) 0.0174(8) Uani 1 1 d . . . . .
C3 C 0.1727(2) 0.2809(2) 0.0992(2) 0.0185(8) Uani 1 1 d . . . . .
C4 C 0.1354(3) 0.3413(2) 0.0882(3) 0.0246(9) Uani 1 1 d . . . . .
H4 H 0.163794 0.381410 0.095844 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0533(3) 0.3419(2) 0.0651(3) 0.0279(10) Uani 1 1 d . . . . .
H5 H 0.027145 0.383258 0.057376 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0105(3) 0.2849(2) 0.0537(3) 0.0269(10) Uani 1 1 d . . . . .
H6 H -0.044203 0.287587 0.038386 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0110(3) 0.1601(2) 0.0551(3) 0.0302(10) Uani 1 1 d . . . . .
H7 H -0.043770 0.157608 0.039521 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0545(3) 0.1025(2) 0.0684(3) 0.0304(10) Uani 1 1 d . . . . .
H8 H 0.028616 0.061156 0.061740 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1364(3) 0.1033(2) 0.0915(3) 0.0268(10) Uani 1 1 d . . . . .
H9 H 0.165053 0.063221 0.099968 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1736(2) 0.1637(2) 0.1015(2) 0.0212(9) Uani 1 1 d . . . . .
C11 C 0.1284(2) 0.2225(2) 0.0867(2) 0.0184(8) Uani 1 1 d . . . . .
C12 C 0.0469(3) 0.2220(2) 0.0645(3) 0.0224(9) Uani 1 1 d . . . . .
C13 C 0.3265(2) 0.08597(19) 0.1587(3) 0.0206(8) Uani 1 1 d . . . . .
C14 C 0.3509(2) 0.04938(19) 0.2288(3) 0.0199(8) Uani 1 1 d . . . . .
C15 C 0.3500(3) -0.0196(2) 0.2202(3) 0.0261(9) Uani 1 1 d . . . . .
H15 H 0.366791 -0.046353 0.266071 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3259(3) -0.0502(2) 0.1486(3) 0.0329(11) Uani 1 1 d . . . . .
H16 H 0.326499 -0.097026 0.146059 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3008(3) -0.0136(2) 0.0805(3) 0.0340(12) Uani 1 1 d . . . . .
H17 H 0.282894 -0.034758 0.030656 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3023(3) 0.0550(2) 0.0860(3) 0.0263(10) Uani 1 1 d . . . . .
H18 H 0.286535 0.080973 0.039688 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3213(2) 0.35984(19) 0.1439(2) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.3406(3) 0.4016(2) 0.2088(3) 0.0247(9) Uani 1 1 d . . . . .
C21 C 0.3327(3) 0.4689(2) 0.1914(3) 0.0336(11) Uani 1 1 d . . . . .
H21 H 0.345992 0.499335 0.233419 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3064(3) 0.4934(2) 0.1157(4) 0.0395(12) Uani 1 1 d . . . . .
H22 H 0.300621 0.539761 0.106605 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2888(3) 0.4511(2) 0.0537(3) 0.0356(11) Uani 1 1 d . . . . .
H23 H 0.270934 0.467629 0.001677 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2976(3) 0.3837(2) 0.0688(3) 0.0285(10) Uani 1 1 d . . . . .
H24 H 0.287157 0.353682 0.027037 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3745(3) 0.0806(2) 0.3099(2) 0.0223(9) Uani 1 1 d . . . . .
C26 C 0.3981(3) 0.0280(2) 0.3745(3) 0.0355(11) Uani 1 1 d . . . . .
H26A H 0.352820 -0.001414 0.360423 0.053 Uiso 1 1 calc R U . . .
H26B H 0.413550 0.049511 0.425468 0.053 Uiso 1 1 calc R U . . .
H26C H 0.442960 0.002269 0.379022 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4448(3) 0.1281(2) 0.3375(3) 0.0282(10) Uani 1 1 d . . . . .
H27A H 0.430406 0.163967 0.298803 0.042 Uiso 1 1 calc R U . . .
H27B H 0.490764 0.104122 0.341937 0.042 Uiso 1 1 calc R U . . .
H27C H 0.458207 0.146524 0.389430 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3026(3) 0.1183(2) 0.3050(3) 0.0319(11) Uani 1 1 d . . . . .
H28A H 0.255835 0.089405 0.281867 0.048 Uiso 1 1 calc R U . . .
H28B H 0.291574 0.157586 0.271567 0.048 Uiso 1 1 calc R U . . .
H28C H 0.314935 0.131750 0.358508 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3677(3) 0.3777(2) 0.2937(3) 0.0265(10) Uani 1 1 d . . . . .
C30 C 0.4476(3) 0.3423(3) 0.3280(3) 0.0438(14) Uani 1 1 d . . . . .
H30A H 0.463449 0.326176 0.381539 0.066 Uiso 1 1 calc R U . . .
H30B H 0.487897 0.373019 0.330676 0.066 Uiso 1 1 calc R U . . .
H30C H 0.442694 0.304799 0.293827 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3773(3) 0.4348(2) 0.3490(3) 0.0387(12) Uani 1 1 d . . . . .
H31A H 0.327026 0.459176 0.327372 0.058 Uiso 1 1 calc R U . . .
H31B H 0.419214 0.464583 0.353462 0.058 Uiso 1 1 calc R U . . .
H31C H 0.391715 0.417499 0.401657 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3047(4) 0.3309(3) 0.2949(3) 0.0436(14) Uani 1 1 d . . . . .
H32A H 0.316886 0.324394 0.349893 0.065 Uiso 1 1 calc R U . . .
H32B H 0.305867 0.288226 0.271647 0.065 Uiso 1 1 calc R U . . .
H32C H 0.251789 0.350663 0.263911 0.065 Uiso 1 1 calc R U . . .
Pd2 Pd 0.81809(2) 0.26307(2) 0.07672(2) 0.01633(7) Uani 1 1 d . . . . .
Cl3 Cl 0.80675(6) 0.35119(5) -0.00143(6) 0.0245(2) Uani 1 1 d . . . . .
Cl4 Cl 0.79822(6) 0.18998(5) -0.02032(6) 0.0242(2) Uani 1 1 d . . . . .
N3 N 0.83780(19) 0.32186(16) 0.1696(2) 0.0170(7) Uani 1 1 d . . . . .
N4 N 0.83429(19) 0.19060(15) 0.1579(2) 0.0173(7) Uani 1 1 d . . . . .
C33 C 0.8620(2) 0.28850(19) 0.2340(2) 0.0171(8) Uani 1 1 d . . . . .
C34 C 0.8612(2) 0.21521(19) 0.2275(2) 0.0180(8) Uani 1 1 d . . . . .
C35 C 0.8862(2) 0.1880(2) 0.3055(3) 0.0213(9) Uani 1 1 d . . . . .
C36 C 0.8972(3) 0.1249(2) 0.3369(3) 0.0266(10) Uani 1 1 d . . . . .
H36 H 0.890743 0.087008 0.305336 0.032 Uiso 1 1 calc R U . . .
C37 C 0.9184(3) 0.1189(2) 0.4177(3) 0.0312(11) Uani 1 1 d . . . . .
H37 H 0.925954 0.075938 0.440059 0.037 Uiso 1 1 calc R U . . .
C38 C 0.9284(3) 0.1716(3) 0.4646(3) 0.0320(11) Uani 1 1 d . . . . .
H38 H 0.941999 0.164846 0.518411 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9274(3) 0.2971(3) 0.4759(3) 0.0295(10) Uani 1 1 d . . . . .
H39 H 0.941744 0.295886 0.530380 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9155(3) 0.3567(3) 0.4386(3) 0.0323(11) Uani 1 1 d . . . . .
H40 H 0.921643 0.395804 0.468220 0.039 Uiso 1 1 calc R U . . .
C41 C 0.8943(3) 0.3626(2) 0.3575(2) 0.0254(9) Uani 1 1 d . . . . .
H41 H 0.886688 0.404550 0.332687 0.030 Uiso 1 1 calc R U . . .
C42 C 0.8853(2) 0.3044(2) 0.3162(2) 0.0212(9) Uani 1 1 d . . . . .
C43 C 0.8975(2) 0.2429(2) 0.3547(2) 0.0192(8) Uani 1 1 d . . . . .
C44 C 0.9189(3) 0.2365(2) 0.4346(3) 0.0247(9) Uani 1 1 d . . . . .
C45 C 0.8393(2) 0.39266(19) 0.1740(2) 0.0192(8) Uani 1 1 d . . . . .
C46 C 0.7720(2) 0.4306(2) 0.1551(2) 0.0210(9) Uani 1 1 d . . . . .
C47 C 0.7858(3) 0.4993(2) 0.1656(3) 0.0253(9) Uani 1 1 d . . . . .
H47 H 0.741924 0.527492 0.153367 0.030 Uiso 1 1 calc R U . . .
C48 C 0.8596(3) 0.5278(2) 0.1928(3) 0.0286(10) Uani 1 1 d . . . . .
H48 H 0.865577 0.574375 0.199282 0.034 Uiso 1 1 calc R U . . .
C49 C 0.9247(3) 0.4886(2) 0.2105(3) 0.0290(10) Uani 1 1 d . . . . .
H49 H 0.975715 0.507749 0.229133 0.035 Uiso 1 1 calc R U . . .
C50 C 0.9145(3) 0.4210(2) 0.2005(3) 0.0241(9) Uani 1 1 d . . . . .
H50 H 0.958559 0.393487 0.211712 0.029 Uiso 1 1 calc R U . . .
C51 C 0.8356(3) 0.1196(2) 0.1496(3) 0.0222(9) Uani 1 1 d . . . . .
C52 C 0.7701(3) 0.0789(2) 0.1301(3) 0.0252(9) Uani 1 1 d . . . . .
C53 C 0.7850(3) 0.0108(2) 0.1303(3) 0.0336(11) Uani 1 1 d . . . . .
H53 H 0.742949 -0.019411 0.118129 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8588(3) -0.0139(2) 0.1476(3) 0.0395(12) Uani 1 1 d . . . . .
H54 H 0.866030 -0.060309 0.146799 0.047 Uiso 1 1 calc R U . . .
C55 C 0.9219(3) 0.0282(2) 0.1661(3) 0.0375(11) Uani 1 1 d . . . . .
H55 H 0.972430 0.011300 0.178083 0.045 Uiso 1 1 calc R U . . .
C56 C 0.9098(3) 0.0956(2) 0.1668(3) 0.0276(10) Uani 1 1 d . . . . .
H56 H 0.952142 0.125440 0.178907 0.033 Uiso 1 1 calc R U . . .
C57 C 0.6863(3) 0.4057(2) 0.1256(3) 0.0260(9) Uani 1 1 d . . . . .
C58 C 0.6547(4) 0.4340(3) 0.1765(4) 0.0490(15) Uani 1 1 d . . . . .
H58A H 0.657120 0.482387 0.175904 0.074 Uiso 1 1 calc R U . . .
H58B H 0.686982 0.418083 0.231219 0.074 Uiso 1 1 calc R U . . .
H58C H 0.599362 0.420031 0.155465 0.074 Uiso 1 1 calc R U . . .
C59 C 0.6346(3) 0.4324(3) 0.0393(3) 0.0428(13) Uani 1 1 d . . . . .
H59A H 0.578513 0.421988 0.020097 0.064 Uiso 1 1 calc R U . . .
H59B H 0.651460 0.411592 0.004482 0.064 Uiso 1 1 calc R U . . .
H59C H 0.641145 0.480384 0.039066 0.064 Uiso 1 1 calc R U . . .
C60 C 0.6733(3) 0.3315(2) 0.1203(3) 0.0373(12) Uani 1 1 d . . . . .
H60A H 0.616577 0.322128 0.098189 0.056 Uiso 1 1 calc R U . . .
H60B H 0.703408 0.312090 0.173518 0.056 Uiso 1 1 calc R U . . .
H60C H 0.691605 0.312327 0.085758 0.056 Uiso 1 1 calc R U . . .
C61 C 0.6866(3) 0.1037(2) 0.1105(3) 0.0253(9) Uani 1 1 d . . . . .
C62 C 0.6904(3) 0.1409(2) 0.1815(3) 0.0327(11) Uani 1 1 d . . . . .
H62A H 0.718666 0.113784 0.229535 0.049 Uiso 1 1 calc R U . . .
H62B H 0.636331 0.149715 0.171012 0.049 Uiso 1 1 calc R U . . .
H62C H 0.718714 0.182751 0.189174 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6522(3) 0.1498(2) 0.0387(3) 0.0285(10) Uani 1 1 d . . . . .
H63A H 0.687148 0.188281 0.050659 0.043 Uiso 1 1 calc R U . . .
H63B H 0.599219 0.164573 0.026596 0.043 Uiso 1 1 calc R U . . .
H63C H 0.648360 0.126266 -0.007252 0.043 Uiso 1 1 calc R U . . .
C64 C 0.6273(3) 0.0466(2) 0.0902(3) 0.0400(13) Uani 1 1 d . . . . .
H64A H 0.623275 0.021627 0.045027 0.060 Uiso 1 1 calc R U . . .
H64B H 0.574932 0.064386 0.076327 0.060 Uiso 1 1 calc R U . . .
H64C H 0.645862 0.017257 0.136299 0.060 Uiso 1 1 calc R U . . .
O1 O 0.7606(2) 0.78377(18) 0.01969(19) 0.0387(9) Uani 1 1 d . . . . .
S1 S 0.82993(7) 0.78884(6) 0.10290(7) 0.0266(2) Uani 1 1 d . . . . .
C65 C 0.8942(3) 0.7222(2) 0.1147(3) 0.0354(12) Uani 1 1 d . . . . .
H65A H 0.864675 0.680571 0.102650 0.053 Uiso 1 1 calc R U . . .
H65B H 0.938429 0.721292 0.169594 0.053 Uiso 1 1 calc R U . . .
H65C H 0.915164 0.727991 0.078306 0.053 Uiso 1 1 calc R U . . .
C66 C 0.7965(3) 0.7575(3) 0.1668(3) 0.0445(14) Uani 1 1 d . . . . .
H66A H 0.756820 0.787624 0.166647 0.067 Uiso 1 1 calc R U . . .
H66B H 0.841642 0.753664 0.220928 0.067 Uiso 1 1 calc R U . . .
H66C H 0.772441 0.713837 0.147995 0.067 Uiso 1 1 calc R U . . .
O2 O 0.49504(17) 0.7526(2) 0.2548(2) 0.0387(8) Uani 1 1 d . . . . .
S2 S 0.41197(7) 0.76386(6) 0.18738(8) 0.0339(3) Uani 1 1 d . . . . .
C67 C 0.3474(3) 0.7189(3) 0.2087(3) 0.0479(15) Uani 1 1 d . . . . .
H67A H 0.365896 0.673069 0.221216 0.072 Uiso 1 1 calc R U . . .
H67B H 0.293674 0.719697 0.162450 0.072 Uiso 1 1 calc R U . . .
H67C H 0.346651 0.738793 0.254400 0.072 Uiso 1 1 calc R U . . .
C68 C 0.4021(3) 0.7142(3) 0.1089(3) 0.0539(17) Uani 1 1 d . . . . .
H68A H 0.433440 0.733219 0.086680 0.081 Uiso 1 1 calc R U . . .
H68B H 0.346047 0.712159 0.067434 0.081 Uiso 1 1 calc R U . . .
H68C H 0.421474 0.669592 0.128627 0.081 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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 N1 81.32(13) . . ?
N2 Pd1 Cl1 173.44(10) . . ?
N1 Pd1 Cl1 92.92(9) . . ?
N2 Pd1 Cl2 94.42(10) . . ?
N1 Pd1 Cl2 175.42(9) . . ?
Cl1 Pd1 Cl2 91.24(4) . . ?
C1 N1 C13 119.3(3) . . ?
C1 N1 Pd1 110.4(3) . . ?
C13 N1 Pd1 128.9(3) . . ?
C2 N2 C19 117.8(3) . . ?
C2 N2 Pd1 111.0(3) . . ?
C19 N2 Pd1 129.4(3) . . ?
N1 C1 C10 134.9(4) . . ?
N1 C1 C2 117.8(4) . . ?
C10 C1 C2 107.1(3) . . ?
N2 C2 C3 134.8(4) . . ?
N2 C2 C1 117.0(3) . . ?
C3 C2 C1 107.8(3) . . ?
C4 C3 C11 119.2(4) . . ?
C4 C3 C2 135.2(4) . . ?
C11 C3 C2 105.5(3) . . ?
C3 C4 C5 118.3(4) . . ?
C6 C5 C4 122.3(4) . . ?
C5 C6 C12 121.0(4) . . ?
C8 C7 C12 120.8(4) . . ?
C7 C8 C9 122.0(4) . . ?
C10 C9 C8 118.6(4) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 C1 135.4(4) . . ?
C11 C10 C1 105.5(4) . . ?
C3 C11 C12 123.4(4) . . ?
C3 C11 C10 114.0(4) . . ?
C12 C11 C10 122.5(4) . . ?
C7 C12 C11 117.0(4) . . ?
C7 C12 C6 127.3(4) . . ?
C11 C12 C6 115.8(4) . . ?
C18 C13 C14 121.5(4) . . ?
C18 C13 N1 114.8(4) . . ?
C14 C13 N1 123.6(4) . . ?
C15 C14 C13 115.5(4) . . ?
C15 C14 C25 120.6(4) . . ?
C13 C14 C25 123.9(4) . . ?
C16 C15 C14 123.0(4) . . ?
C15 C16 C17 120.6(4) . . ?
C16 C17 C18 118.6(4) . . ?
C17 C18 C13 120.7(4) . . ?
C24 C19 C20 122.5(4) . . ?
C24 C19 N2 114.9(4) . . ?
C20 C19 N2 122.6(4) . . ?
C21 C20 C19 115.1(4) . . ?
C21 C20 C29 120.3(4) . . ?
C19 C20 C29 124.6(4) . . ?
C22 C21 C20 123.1(5) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C24 118.5(5) . . ?
C19 C24 C23 120.5(5) . . ?
C27 C25 C26 107.4(4) . . ?
C27 C25 C14 112.0(3) . . ?
C26 C25 C14 111.5(4) . . ?
C27 C25 C28 109.3(4) . . ?
C26 C25 C28 106.6(4) . . ?
C14 C25 C28 109.8(4) . . ?
C31 C29 C30 108.0(4) . . ?
C31 C29 C20 111.9(4) . . ?
C30 C29 C20 110.3(4) . . ?
C31 C29 C32 105.9(4) . . ?
C30 C29 C32 109.9(4) . . ?
C20 C29 C32 110.8(4) . . ?
N3 Pd2 N4 81.31(13) . . ?
N3 Pd2 Cl4 175.21(10) . . ?
N4 Pd2 Cl4 93.92(10) . . ?
N3 Pd2 Cl3 92.57(10) . . ?
N4 Pd2 Cl3 173.60(10) . . ?
Cl4 Pd2 Cl3 92.19(4) . . ?
C33 N3 C45 118.7(3) . . ?
C33 N3 Pd2 111.7(3) . . ?
C45 N3 Pd2 128.8(3) . . ?
C34 N4 C51 118.9(4) . . ?
C34 N4 Pd2 110.8(3) . . ?
C51 N4 Pd2 128.8(3) . . ?
N3 C33 C42 135.2(4) . . ?
N3 C33 C34 117.3(4) . . ?
C42 C33 C34 107.3(3) . . ?
N4 C34 C35 134.6(4) . . ?
N4 C34 C33 117.3(4) . . ?
C35 C34 C33 107.9(3) . . ?
C36 C35 C43 119.4(4) . . ?
C36 C35 C34 135.1(4) . . ?
C43 C35 C34 105.5(4) . . ?
C35 C36 C37 117.6(4) . . ?
C38 C37 C36 123.0(4) . . ?
C37 C38 C44 120.7(4) . . ?
C40 C39 C44 121.3(4) . . ?
C39 C40 C41 122.7(4) . . ?
C42 C41 C40 116.9(4) . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 C33 134.5(4) . . ?
C43 C42 C33 105.2(4) . . ?
C44 C43 C35 122.6(4) . . ?
C44 C43 C42 123.3(4) . . ?
C35 C43 C42 114.1(4) . . ?
C43 C44 C38 116.7(4) . . ?
C43 C44 C39 115.5(4) . . ?
C38 C44 C39 127.8(4) . . ?
C46 C45 C50 122.4(4) . . ?
C46 C45 N3 123.0(4) . . ?
C50 C45 N3 114.6(4) . . ?
C45 C46 C47 114.7(4) . . ?
C45 C46 C57 127.4(4) . . ?
C47 C46 C57 117.8(4) . . ?
C48 C47 C46 123.5(4) . . ?
C47 C48 C49 120.0(4) . . ?
C50 C49 C48 118.9(4) . . ?
C49 C50 C45 120.4(4) . . ?
C56 C51 C52 123.4(4) . . ?
C56 C51 N4 113.1(4) . . ?
C52 C51 N4 123.4(4) . . ?
C51 C52 C53 114.7(4) . . ?
C51 C52 C61 125.0(4) . . ?
C53 C52 C61 120.3(4) . . ?
C54 C53 C52 122.6(4) . . ?
C55 C54 C53 120.7(4) . . ?
C56 C55 C54 118.5(5) . . ?
C55 C56 C51 120.1(4) . . ?
C58 C57 C60 108.2(4) . . ?
C58 C57 C46 110.1(4) . . ?
C60 C57 C46 117.4(4) . . ?
C58 C57 C59 108.4(4) . . ?
C60 C57 C59 105.9(4) . . ?
C46 C57 C59 106.5(4) . . ?
C63 C61 C64 107.2(4) . . ?
C63 C61 C62 108.8(4) . . ?
C64 C61 C62 107.1(4) . . ?
C63 C61 C52 110.4(4) . . ?
C64 C61 C52 112.0(4) . . ?
C62 C61 C52 111.0(4) . . ?
O1 S1 C65 106.4(2) . . ?
O1 S1 C66 106.4(2) . . ?
C65 S1 C66 96.6(3) . . ?
O2 S2 C68 105.9(2) . . ?
O2 S2 C67 107.3(2) . . ?
C68 S2 C67 97.2(3) . . ?
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 2.054(3) . ?
Pd1 N1 2.062(3) . ?
Pd1 Cl1 2.2769(11) . ?
Pd1 Cl2 2.2830(11) . ?
N1 C1 1.291(5) . ?
N1 C13 1.428(5) . ?
N2 C2 1.296(5) . ?
N2 C19 1.440(5) . ?
C1 C10 1.471(6) . ?
C1 C2 1.491(6) . ?
C2 C3 1.467(5) . ?
C3 C4 1.382(6) . ?
C3 C11 1.409(6) . ?
C4 C5 1.422(6) . ?
C5 C6 1.373(7) . ?
C6 C12 1.419(6) . ?
C7 C8 1.386(7) . ?
C7 C12 1.399(6) . ?
C8 C9 1.419(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.420(6) . ?
C11 C12 1.417(6) . ?
C13 C18 1.395(6) . ?
C13 C14 1.406(6) . ?
C14 C15 1.405(6) . ?
C14 C25 1.540(6) . ?
C15 C16 1.372(6) . ?
C16 C17 1.374(7) . ?
C17 C18 1.392(6) . ?
C19 C24 1.378(6) . ?
C19 C20 1.402(6) . ?
C20 C21 1.392(6) . ?
C20 C29 1.537(6) . ?
C21 C22 1.384(7) . ?
C22 C23 1.373(7) . ?
C23 C24 1.389(6) . ?
C25 C27 1.529(6) . ?
C25 C26 1.530(6) . ?
C25 C28 1.549(6) . ?
C29 C31 1.523(6) . ?
C29 C30 1.526(7) . ?
C29 C32 1.554(7) . ?
Pd2 N3 2.030(3) . ?
Pd2 N4 2.059(3) . ?
Pd2 Cl4 2.2706(11) . ?
Pd2 Cl3 2.2788(11) . ?
N3 C33 1.284(5) . ?
N3 C45 1.435(5) . ?
N4 C34 1.280(5) . ?
N4 C51 1.448(5) . ?
C33 C42 1.460(6) . ?
C33 C34 1.488(5) . ?
C34 C35 1.448(6) . ?
C35 C36 1.385(6) . ?
C35 C43 1.408(6) . ?
C36 C37 1.413(6) . ?
C37 C38 1.351(7) . ?
C38 C44 1.411(7) . ?
C39 C40 1.365(7) . ?
C39 C44 1.428(7) . ?
C40 C41 1.420(6) . ?
C41 C42 1.386(6) . ?
C42 C43 1.411(6) . ?
C43 C44 1.396(6) . ?
C45 C46 1.397(6) . ?
C45 C50 1.404(6) . ?
C46 C47 1.412(6) . ?
C46 C57 1.547(6) . ?
C47 C48 1.381(6) . ?
C48 C49 1.383(7) . ?
C49 C50 1.382(6) . ?
C51 C56 1.393(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.408(6) . ?
C52 C61 1.551(6) . ?
C53 C54 1.390(7) . ?
C54 C55 1.384(7) . ?
C55 C56 1.384(6) . ?
C57 C58 1.512(7) . ?
C57 C60 1.517(6) . ?
C57 C59 1.558(7) . ?
C61 C63 1.527(6) . ?
C61 C64 1.537(6) . ?
C61 C62 1.537(6) . ?
O1 S1 1.504(3) . ?
S1 C65 1.772(5) . ?
S1 C66 1.777(5) . ?
O2 S2 1.503(3) . ?
S2 C68 1.753(6) . ?
S2 C67 1.755(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N1 C1 C10 7.1(7) . . . . ?
Pd1 N1 C1 C10 174.9(4) . . . . ?
C13 N1 C1 C2 -179.9(3) . . . . ?
Pd1 N1 C1 C2 -12.1(4) . . . . ?
C19 N2 C2 C3 -10.4(7) . . . . ?
Pd1 N2 C2 C3 -176.4(4) . . . . ?
C19 N2 C2 C1 176.6(3) . . . . ?
Pd1 N2 C2 C1 10.6(4) . . . . ?
N1 C1 C2 N2 1.1(5) . . . . ?
C10 C1 C2 N2 175.9(4) . . . . ?
N1 C1 C2 C3 -173.7(3) . . . . ?
C10 C1 C2 C3 1.1(4) . . . . ?
N2 C2 C3 C4 4.1(8) . . . . ?
C1 C2 C3 C4 177.5(5) . . . . ?
N2 C2 C3 C11 -174.0(4) . . . . ?
C1 C2 C3 C11 -0.6(4) . . . . ?
C11 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C4 C5 -177.4(4) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C12 -0.1(7) . . . . ?
C12 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C8 C9 C10 C1 177.0(4) . . . . ?
N1 C1 C10 C9 -6.2(9) . . . . ?
C2 C1 C10 C9 -179.7(5) . . . . ?
N1 C1 C10 C11 172.3(4) . . . . ?
C2 C1 C10 C11 -1.3(4) . . . . ?
C4 C3 C11 C12 -1.1(6) . . . . ?
C2 C3 C11 C12 177.3(4) . . . . ?
C4 C3 C11 C10 -178.7(4) . . . . ?
C2 C3 C11 C10 -0.3(5) . . . . ?
C9 C10 C11 C3 179.7(4) . . . . ?
C1 C10 C11 C3 1.0(5) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C1 C10 C11 C12 -176.6(4) . . . . ?
C8 C7 C12 C11 0.9(7) . . . . ?
C8 C7 C12 C6 -179.5(5) . . . . ?
C3 C11 C12 C7 -179.3(4) . . . . ?
C10 C11 C12 C7 -1.9(6) . . . . ?
C3 C11 C12 C6 1.1(6) . . . . ?
C10 C11 C12 C6 178.5(4) . . . . ?
C5 C6 C12 C7 179.9(5) . . . . ?
C5 C6 C12 C11 -0.5(6) . . . . ?
C1 N1 C13 C18 76.2(5) . . . . ?
Pd1 N1 C13 C18 -89.1(4) . . . . ?
C1 N1 C13 C14 -102.9(5) . . . . ?
Pd1 N1 C13 C14 91.9(5) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
N1 C13 C14 C15 179.7(4) . . . . ?
C18 C13 C14 C25 -177.0(4) . . . . ?
N1 C13 C14 C25 2.0(6) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C25 C14 C15 C16 176.8(4) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C15 C16 C17 C18 1.5(8) . . . . ?
C16 C17 C18 C13 -1.7(7) . . . . ?
C14 C13 C18 C17 0.6(7) . . . . ?
N1 C13 C18 C17 -178.5(4) . . . . ?
C2 N2 C19 C24 -77.2(5) . . . . ?
Pd1 N2 C19 C24 85.9(4) . . . . ?
C2 N2 C19 C20 100.5(5) . . . . ?
Pd1 N2 C19 C20 -96.4(5) . . . . ?
C24 C19 C20 C21 1.1(6) . . . . ?
N2 C19 C20 C21 -176.4(4) . . . . ?
C24 C19 C20 C29 -179.7(4) . . . . ?
N2 C19 C20 C29 2.7(7) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C29 C20 C21 C22 -178.1(4) . . . . ?
C20 C21 C22 C23 -1.8(8) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C20 C19 C24 C23 -2.6(7) . . . . ?
N2 C19 C24 C23 175.1(4) . . . . ?
C22 C23 C24 C19 1.9(7) . . . . ?
C15 C14 C25 C27 122.7(4) . . . . ?
C13 C14 C25 C27 -59.6(5) . . . . ?
C15 C14 C25 C26 2.3(6) . . . . ?
C13 C14 C25 C26 179.9(4) . . . . ?
C15 C14 C25 C28 -115.7(4) . . . . ?
C13 C14 C25 C28 62.0(5) . . . . ?
C21 C20 C29 C31 4.1(6) . . . . ?
C19 C20 C29 C31 -175.0(4) . . . . ?
C21 C20 C29 C30 -116.1(5) . . . . ?
C19 C20 C29 C30 64.8(6) . . . . ?
C21 C20 C29 C32 122.0(5) . . . . ?
C19 C20 C29 C32 -57.1(6) . . . . ?
C45 N3 C33 C42 8.0(7) . . . . ?
Pd2 N3 C33 C42 179.3(4) . . . . ?
C45 N3 C33 C34 -178.8(3) . . . . ?
Pd2 N3 C33 C34 -7.6(4) . . . . ?
C51 N4 C34 C35 -9.3(7) . . . . ?
Pd2 N4 C34 C35 -176.7(4) . . . . ?
C51 N4 C34 C33 177.5(3) . . . . ?
Pd2 N4 C34 C33 10.1(4) . . . . ?
N3 C33 C34 N4 -1.9(6) . . . . ?
C42 C33 C34 N4 173.0(3) . . . . ?
N3 C33 C34 C35 -176.8(3) . . . . ?
C42 C33 C34 C35 -1.9(5) . . . . ?
N4 C34 C35 C36 6.4(9) . . . . ?
C33 C34 C35 C36 -180.0(5) . . . . ?
N4 C34 C35 C43 -171.0(5) . . . . ?
C33 C34 C35 C43 2.7(4) . . . . ?
C43 C35 C36 C37 0.9(6) . . . . ?
C34 C35 C36 C37 -176.2(5) . . . . ?
C35 C36 C37 C38 -0.2(7) . . . . ?
C36 C37 C38 C44 -0.8(7) . . . . ?
C44 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C40 C41 C42 C33 177.5(5) . . . . ?
N3 C33 C42 C41 -4.2(9) . . . . ?
C34 C33 C42 C41 -177.8(5) . . . . ?
N3 C33 C42 C43 173.9(4) . . . . ?
C34 C33 C42 C43 0.3(4) . . . . ?
C36 C35 C43 C44 -0.6(6) . . . . ?
C34 C35 C43 C44 177.2(4) . . . . ?
C36 C35 C43 C42 179.5(4) . . . . ?
C34 C35 C43 C42 -2.6(5) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C33 C42 C43 C44 -178.4(4) . . . . ?
C41 C42 C43 C35 179.9(4) . . . . ?
C33 C42 C43 C35 1.5(5) . . . . ?
C35 C43 C44 C38 -0.4(6) . . . . ?
C42 C43 C44 C38 179.5(4) . . . . ?
C35 C43 C44 C39 -179.6(4) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C37 C38 C44 C43 1.1(7) . . . . ?
C37 C38 C44 C39 -179.8(5) . . . . ?
C40 C39 C44 C43 -0.2(6) . . . . ?
C40 C39 C44 C38 -179.3(5) . . . . ?
C33 N3 C45 C46 -99.7(5) . . . . ?
Pd2 N3 C45 C46 90.8(5) . . . . ?
C33 N3 C45 C50 79.0(5) . . . . ?
Pd2 N3 C45 C50 -90.5(4) . . . . ?
C50 C45 C46 C47 -0.6(6) . . . . ?
N3 C45 C46 C47 177.9(4) . . . . ?
C50 C45 C46 C57 -179.9(4) . . . . ?
N3 C45 C46 C57 -1.3(7) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C57 C46 C47 C48 179.0(4) . . . . ?
C46 C47 C48 C49 0.7(7) . . . . ?
C47 C48 C49 C50 0.0(7) . . . . ?
C48 C49 C50 C45 -0.9(7) . . . . ?
C46 C45 C50 C49 1.3(7) . . . . ?
N3 C45 C50 C49 -177.4(4) . . . . ?
C34 N4 C51 C56 -80.3(5) . . . . ?
Pd2 N4 C51 C56 84.5(4) . . . . ?
C34 N4 C51 C52 96.8(5) . . . . ?
Pd2 N4 C51 C52 -98.4(5) . . . . ?
C56 C51 C52 C53 1.0(7) . . . . ?
N4 C51 C52 C53 -175.8(4) . . . . ?
C56 C51 C52 C61 -179.9(4) . . . . ?
N4 C51 C52 C61 3.3(7) . . . . ?
C51 C52 C53 C54 -0.7(7) . . . . ?
C61 C52 C53 C54 -179.9(5) . . . . ?
C52 C53 C54 C55 0.3(8) . . . . ?
C53 C54 C55 C56 -0.1(8) . . . . ?
C54 C55 C56 C51 0.4(8) . . . . ?
C52 C51 C56 C55 -0.9(7) . . . . ?
N4 C51 C56 C55 176.2(4) . . . . ?
C45 C46 C57 C58 128.0(5) . . . . ?
C47 C46 C57 C58 -51.3(6) . . . . ?
C45 C46 C57 C60 3.6(7) . . . . ?
C47 C46 C57 C60 -175.6(4) . . . . ?
C45 C46 C57 C59 -114.7(5) . . . . ?
C47 C46 C57 C59 66.0(5) . . . . ?
C51 C52 C61 C63 59.6(6) . . . . ?
C53 C52 C61 C63 -121.3(5) . . . . ?
C51 C52 C61 C64 179.1(4) . . . . ?
C53 C52 C61 C64 -1.9(6) . . . . ?
C51 C52 C61 C62 -61.2(6) . . . . ?
C53 C52 C61 C62 117.9(5) . . . . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{8deeaae5-d771-44d7-aacd-552175af7f63} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{8deeaae5-d771-44d7-aacd-552175af7f63} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
