#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:58:33 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061096.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_7061096
loop_
_publ_author_name
'Leitner, Zdeněk'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Coordination behaviour of a hybrid phosphinoguanidine ligand
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1060
_journal_page_last               1071
_journal_paper_doi               10.1039/D1NJ05237C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C50 H62 Cl2 N6 P2 Pd, 2Cl, C3 H6 O'
_chemical_formula_sum            'C53 H68 Cl4 N6 O P2 Pd'
_chemical_formula_weight         1115.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.7950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5183(8)
_cell_length_b                   14.4903(5)
_cell_length_c                   19.5743(8)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.53
_cell_volume                     5495.2(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76236
_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         26.572
_diffrn_reflns_theta_min         2.311
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0284
_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)+(0.0274P)²+3.8492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9766
_reflns_number_total             11437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05237c2.cif
_cod_data_source_block           zl71
_cod_depositor_comments
'Adding full bibliography for 7061094--7061104.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061096
_shelx_shelxl_version_number     2017/1
_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   0.889
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd Pd 0.77828(2) 0.27107(2) 0.25660(2) 0.01033(4) Uani 1 1 d . . . . .
P1 P 0.76037(2) 0.11739(3) 0.27827(3) 0.01165(10) Uani 1 1 d . . . . .
P51 P 0.82111(2) 0.40383(3) 0.22748(3) 0.01093(10) Uani 1 1 d . . . . .
Cl1 Cl 0.71922(2) 0.25284(3) 0.12626(2) 0.01608(10) Uani 1 1 d . . . . .
Cl2 Cl 0.85284(2) 0.28109(3) 0.38547(2) 0.01677(10) Uani 1 1 d . . . . .
Cl3 Cl 0.65194(2) 0.34288(3) 0.26666(3) 0.01811(10) Uani 1 1 d . . . . .
Cl4 Cl 0.34843(2) 0.20147(3) 0.06528(3) 0.01970(10) Uani 1 1 d . . . . .
N1 N 0.60784(8) 0.14832(11) 0.17751(9) 0.0187(3) Uani 1 1 d . . . . .
H1N H 0.633143 0.201088 0.188421 0.022 Uiso 1 1 d R U . . .
N2 N 0.50853(9) 0.23563(12) 0.11035(10) 0.0237(4) Uani 1 1 d . . . . .
H2N H 0.461056 0.242433 0.097138 0.028 Uiso 1 1 d R U . . .
N3 N 0.50099(9) 0.10292(13) 0.16981(10) 0.0271(4) Uani 1 1 d . . . . .
H3N H 0.449699 0.117449 0.143077 0.032 Uiso 1 1 d R U . . .
C1 C 0.53842(10) 0.16337(13) 0.15205(11) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.63428(10) 0.06902(13) 0.15735(10) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.70492(10) 0.04803(12) 0.19632(10) 0.0142(4) Uani 1 1 d . . . . .
C4 C 0.73037(10) -0.02807(13) 0.17278(11) 0.0180(4) Uani 1 1 d . . . . .
H4 H 0.778161 -0.042331 0.198223 0.022 Uiso 1 1 calc R U . . .
C5 C 0.68738(11) -0.08325(13) 0.11307(11) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.705588 -0.134742 0.097744 0.027 Uiso 1 1 calc R U . . .
C6 C 0.61795(11) -0.06284(14) 0.07606(11) 0.0234(4) Uani 1 1 d . . . . .
H6 H 0.588200 -0.100915 0.035483 0.028 Uiso 1 1 calc R U . . .
C7 C 0.59131(11) 0.01267(14) 0.09760(11) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.543448 0.026265 0.071556 0.026 Uiso 1 1 calc R U . . .
C8 C 0.84534(9) 0.06572(12) 0.30825(10) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.88005(10) 0.08761(13) 0.26429(12) 0.0210(4) Uani 1 1 d . . . . .
H9 H 0.858296 0.125539 0.220665 0.025 Uiso 1 1 calc R U . . .
C10 C 0.94572(11) 0.05436(14) 0.28400(13) 0.0271(5) Uani 1 1 d . . . . .
H10 H 0.969055 0.069697 0.254018 0.032 Uiso 1 1 calc R U . . .
C11 C 0.97768(11) -0.00113(15) 0.34715(14) 0.0312(5) Uani 1 1 d . . . . .
H11 H 1.022756 -0.024313 0.360333 0.037 Uiso 1 1 calc R U . . .
C12 C 0.94390(11) -0.02292(15) 0.39120(13) 0.0305(5) Uani 1 1 d . . . . .
H12 H 0.965926 -0.061061 0.434641 0.037 Uiso 1 1 calc R U . . .
C13 C 0.87782(10) 0.01079(14) 0.37217(12) 0.0226(4) Uani 1 1 d . . . . .
H13 H 0.855021 -0.003776 0.402849 0.027 Uiso 1 1 calc R U . . .
C14 C 0.72852(9) 0.08415(13) 0.34721(10) 0.0146(4) Uani 1 1 d . . . . .
C15 C 0.71686(10) -0.00878(13) 0.35622(11) 0.0200(4) Uani 1 1 d . . . . .
H15 H 0.726572 -0.054284 0.327274 0.024 Uiso 1 1 calc R U . . .
C16 C 0.69120(11) -0.03522(14) 0.40713(12) 0.0237(4) Uani 1 1 d . . . . .
H16 H 0.683922 -0.098666 0.413542 0.028 Uiso 1 1 calc R U . . .
C17 C 0.67622(11) 0.03134(15) 0.44859(11) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.658756 0.013470 0.483618 0.028 Uiso 1 1 calc R U . . .
C18 C 0.68663(10) 0.12383(14) 0.43909(11) 0.0219(4) Uani 1 1 d . . . . .
H18 H 0.675721 0.169189 0.467206 0.026 Uiso 1 1 calc R U . . .
C19 C 0.71302(10) 0.15083(13) 0.38853(10) 0.0164(4) Uani 1 1 d . . . . .
H19 H 0.720362 0.214316 0.382360 0.020 Uiso 1 1 calc R U . . .
C20 C 0.53801(11) 0.29675(15) 0.07189(13) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.589226 0.298242 0.102627 0.032 Uiso 1 1 calc R U . . .
C21 C 0.52279(13) 0.26088(17) -0.00659(14) 0.0383(6) Uani 1 1 d . . . . .
H21A H 0.542533 0.199013 -0.002351 0.057 Uiso 1 1 calc R U . . .
H21B H 0.543263 0.302419 -0.030707 0.057 Uiso 1 1 calc R U . . .
H21C H 0.472732 0.258023 -0.037417 0.057 Uiso 1 1 calc R U . . .
C22 C 0.51047(12) 0.39223(15) 0.07123(14) 0.0362(6) Uani 1 1 d . . . . .
H22A H 0.459905 0.390600 0.047250 0.054 Uiso 1 1 calc R U . . .
H22B H 0.526442 0.433635 0.042578 0.054 Uiso 1 1 calc R U . . .
H22C H 0.527116 0.414717 0.123447 0.054 Uiso 1 1 calc R U . . .
C23 C 0.52875(11) 0.04806(16) 0.24047(13) 0.0296(5) Uani 1 1 d . . . . .
H23 H 0.580030 0.055857 0.265653 0.036 Uiso 1 1 calc R U . . .
C24 C 0.51313(15) -0.05340(18) 0.22479(16) 0.0493(7) Uani 1 1 d . . . . .
H24A H 0.463206 -0.063298 0.204188 0.074 Uiso 1 1 calc R U . . .
H24B H 0.536508 -0.088309 0.272079 0.074 Uiso 1 1 calc R U . . .
H24C H 0.529552 -0.074470 0.187931 0.074 Uiso 1 1 calc R U . . .
C25 C 0.49991(16) 0.0873(2) 0.29316(16) 0.0538(8) Uani 1 1 d . . . . .
H25A H 0.510472 0.153379 0.300893 0.081 Uiso 1 1 calc R U . . .
H25B H 0.520965 0.055350 0.342109 0.081 Uiso 1 1 calc R U . . .
H25C H 0.449771 0.078505 0.270303 0.081 Uiso 1 1 calc R U . . .
N51 N 0.79304(8) 0.49122(10) 0.35251(9) 0.0158(3) Uani 1 1 d . . . . .
H51N H 0.780353 0.429192 0.346836 0.019 Uiso 1 1 d R U . . .
N52 N 0.72527(8) 0.51332(10) 0.41665(9) 0.0168(3) Uani 1 1 d . . . . .
H52N H 0.698092 0.557285 0.430518 0.020 Uiso 1 1 d R U . . .
N53 N 0.75914(9) 0.63955(11) 0.37068(9) 0.0201(4) Uani 1 1 d . . . . .
H53N H 0.732411 0.670100 0.391529 0.024 Uiso 1 1 d R U . . .
C51 C 0.75886(10) 0.54795(13) 0.37985(10) 0.0163(4) Uani 1 1 d . . . . .
C52 C 0.86087(10) 0.50877(12) 0.36026(10) 0.0147(4) Uani 1 1 d . . . . .
C53 C 0.88185(9) 0.47161(12) 0.30744(10) 0.0128(4) Uani 1 1 d . . . . .
C54 C 0.94897(10) 0.48992(13) 0.31730(11) 0.0165(4) Uani 1 1 d . . . . .
H54 H 0.964097 0.465499 0.282055 0.020 Uiso 1 1 calc R U . . .
C55 C 0.99396(10) 0.54295(13) 0.37738(11) 0.0199(4) Uani 1 1 d . . . . .
H55 H 1.039041 0.555810 0.382390 0.024 Uiso 1 1 calc R U . . .
C56 C 0.97306(10) 0.57711(13) 0.43002(11) 0.0209(4) Uani 1 1 d . . . . .
H56 H 1.004057 0.612386 0.471905 0.025 Uiso 1 1 calc R U . . .
C57 C 0.90682(10) 0.55972(13) 0.42146(11) 0.0195(4) Uani 1 1 d . . . . .
H57 H 0.892647 0.582892 0.457858 0.023 Uiso 1 1 calc R U . . .
C58 C 0.86945(9) 0.36416(12) 0.17637(10) 0.0136(4) Uani 1 1 d . . . . .
C59 C 0.84586(10) 0.38089(13) 0.09892(11) 0.0166(4) Uani 1 1 d . . . . .
H59 H 0.807162 0.419976 0.073272 0.020 Uiso 1 1 calc R U . . .
C60 C 0.87891(10) 0.34044(14) 0.05910(11) 0.0209(4) Uani 1 1 d . . . . .
H60 H 0.862327 0.351320 0.006214 0.025 Uiso 1 1 calc R U . . .
C61 C 0.93566(11) 0.28460(14) 0.09629(12) 0.0232(5) Uani 1 1 d . . . . .
H61 H 0.958317 0.257662 0.068983 0.028 Uiso 1 1 calc R U . . .
C62 C 0.95987(11) 0.26755(13) 0.17348(12) 0.0226(4) Uani 1 1 d . . . . .
H62 H 0.999361 0.229746 0.199022 0.027 Uiso 1 1 calc R U . . .
C63 C 0.92613(10) 0.30598(13) 0.21332(11) 0.0182(4) Uani 1 1 d . . . . .
H63 H 0.941654 0.292644 0.265712 0.022 Uiso 1 1 calc R U . . .
C64 C 0.76301(9) 0.49373(12) 0.16978(10) 0.0132(4) Uani 1 1 d . . . . .
C65 C 0.79007(10) 0.56845(13) 0.14637(11) 0.0172(4) Uani 1 1 d . . . . .
H65 H 0.837892 0.570306 0.158611 0.021 Uiso 1 1 calc R U . . .
C66 C 0.74725(10) 0.63982(13) 0.10535(11) 0.0199(4) Uani 1 1 d . . . . .
H66 H 0.765386 0.689515 0.087947 0.024 Uiso 1 1 calc R U . . .
C67 C 0.67794(10) 0.63867(13) 0.08972(11) 0.0194(4) Uani 1 1 d . . . . .
H67 H 0.648681 0.687948 0.062079 0.023 Uiso 1 1 calc R U . . .
C68 C 0.65132(10) 0.56586(13) 0.11431(11) 0.0179(4) Uani 1 1 d . . . . .
H68 H 0.603966 0.565975 0.104235 0.021 Uiso 1 1 calc R U . . .
C69 C 0.69331(9) 0.49245(13) 0.15367(10) 0.0148(4) Uani 1 1 d . . . . .
H69 H 0.674580 0.441884 0.169419 0.018 Uiso 1 1 calc R U . . .
C70 C 0.73572(10) 0.42111(13) 0.45201(11) 0.0168(4) Uani 1 1 d . . . . .
H70 H 0.741531 0.375265 0.417038 0.020 Uiso 1 1 calc R U . . .
C71 C 0.67085(11) 0.39702(14) 0.46072(12) 0.0240(4) Uani 1 1 d . . . . .
H71A H 0.661673 0.445237 0.490243 0.036 Uiso 1 1 calc R U . . .
H71B H 0.677331 0.337757 0.487077 0.036 Uiso 1 1 calc R U . . .
H71C H 0.631698 0.392526 0.410472 0.036 Uiso 1 1 calc R U . . .
C72 C 0.80005(11) 0.41959(16) 0.52696(12) 0.0302(5) Uani 1 1 d . . . . .
H72A H 0.840288 0.435951 0.518396 0.045 Uiso 1 1 calc R U . . .
H72B H 0.806396 0.357626 0.549057 0.045 Uiso 1 1 calc R U . . .
H72C H 0.795019 0.464206 0.561850 0.045 Uiso 1 1 calc R U . . .
C73 C 0.75901(11) 0.68652(14) 0.30330(12) 0.0242(5) Uani 1 1 d . . . . .
H73 H 0.765623 0.639269 0.269810 0.029 Uiso 1 1 calc R U . . .
C74 C 0.68909(12) 0.73221(15) 0.26015(13) 0.0288(5) Uani 1 1 d . . . . .
H74A H 0.652914 0.684947 0.242733 0.043 Uiso 1 1 calc R U . . .
H74B H 0.688505 0.765465 0.216281 0.043 Uiso 1 1 calc R U . . .
H74C H 0.680770 0.775694 0.293624 0.043 Uiso 1 1 calc R U . . .
C75 C 0.81733(13) 0.75655(17) 0.32702(16) 0.0405(6) Uani 1 1 d . . . . .
H75A H 0.812525 0.801538 0.361795 0.061 Uiso 1 1 calc R U . . .
H75B H 0.815315 0.788543 0.281988 0.061 Uiso 1 1 calc R U . . .
H75C H 0.861739 0.724687 0.352551 0.061 Uiso 1 1 calc R U . . .
O1S O 0.91736(9) 0.69361(13) 0.16077(11) 0.0476(5) Uani 1 1 d . . . . .
C1S C 0.91334(14) 0.7489(2) 0.11328(17) 0.0478(7) Uani 1 1 d . . . . .
C2S C 0.87783(18) 0.8395(2) 0.1052(2) 0.0701(10) Uani 1 1 d . . . . .
H2S1 H 0.834472 0.839437 0.058702 0.105 Uiso 1 1 calc R U . . .
H2S2 H 0.907699 0.889115 0.102600 0.105 Uiso 1 1 calc R U . . .
H2S3 H 0.868026 0.849568 0.149083 0.105 Uiso 1 1 calc R U . . .
C3S C 0.9484(2) 0.7342(3) 0.0626(2) 0.0944(14) Uani 1 1 d . . . . .
H3S1 H 0.982534 0.783133 0.071500 0.142 Uiso 1 1 calc R U . . .
H3S2 H 0.913995 0.735842 0.009445 0.142 Uiso 1 1 calc R U . . .
H3S3 H 0.971602 0.674122 0.073684 0.142 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'
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'
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
P51 Pd Cl1 84.830(16) . . ?
P51 Pd P1 163.036(17) . . ?
Cl1 Pd P1 92.094(16) . . ?
P51 Pd Cl2 93.125(16) . . ?
Cl1 Pd Cl2 170.957(17) . . ?
P1 Pd Cl2 87.304(16) . . ?
C8 P1 C14 107.51(8) . . ?
C8 P1 C3 103.73(8) . . ?
C14 P1 C3 101.08(8) . . ?
C8 P1 Pd 103.25(6) . . ?
C14 P1 Pd 122.15(6) . . ?
C3 P1 Pd 117.53(6) . . ?
C64 P51 C58 106.71(8) . . ?
C64 P51 C53 100.90(8) . . ?
C58 P51 C53 105.86(8) . . ?
C64 P51 Pd 120.65(6) . . ?
C58 P51 Pd 104.91(6) . . ?
C53 P51 Pd 116.72(6) . . ?
C1 N1 C2 122.37(16) . . ?
C1 N1 H1N 113.5 . . ?
C2 N1 H1N 118.5 . . ?
C1 N2 C20 126.50(17) . . ?
C1 N2 H2N 115.7 . . ?
C20 N2 H2N 116.9 . . ?
C1 N3 C23 123.59(17) . . ?
C1 N3 H3N 111.9 . . ?
C23 N3 H3N 120.0 . . ?
N2 C1 N3 119.89(18) . . ?
N2 C1 N1 120.99(17) . . ?
N3 C1 N1 119.12(18) . . ?
C7 C2 C3 119.60(17) . . ?
C7 C2 N1 120.63(17) . . ?
C3 C2 N1 119.75(16) . . ?
C4 C3 C2 118.61(17) . . ?
C4 C3 P1 121.60(15) . . ?
C2 C3 P1 119.75(14) . . ?
C5 C4 C3 121.37(19) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.49(18) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.48(18) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.45(19) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 119.35(18) . . ?
C13 C8 P1 124.58(14) . . ?
C9 C8 P1 116.01(14) . . ?
C10 C9 C8 120.31(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.28(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.84(19) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C19 C14 C15 119.69(17) . . ?
C19 C14 P1 120.61(14) . . ?
C15 C14 P1 119.64(14) . . ?
C16 C15 C14 120.48(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.69(18) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.16(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.44(18) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.52(17) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N2 C20 C22 107.58(18) . . ?
N2 C20 C21 111.13(18) . . ?
C22 C20 C21 113.35(19) . . ?
N2 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 111.7(2) . . ?
N3 C23 C25 108.31(19) . . ?
C24 C23 C25 112.4(2) . . ?
N3 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C51 N51 C52 123.77(15) . . ?
C51 N51 H51N 116.7 . . ?
C52 N51 H51N 114.8 . . ?
C51 N52 C70 126.26(16) . . ?
C51 N52 H52N 116.0 . . ?
C70 N52 H52N 116.5 . . ?
C51 N53 C73 125.13(16) . . ?
C51 N53 H53N 111.5 . . ?
C73 N53 H53N 113.7 . . ?
N52 C51 N53 118.99(16) . . ?
N52 C51 N51 120.22(16) . . ?
N53 C51 N51 120.79(16) . . ?
C57 C52 C53 120.21(17) . . ?
C57 C52 N51 119.96(16) . . ?
C53 C52 N51 119.79(16) . . ?
C54 C53 C52 118.04(17) . . ?
C54 C53 P51 122.10(13) . . ?
C52 C53 P51 119.84(14) . . ?
C55 C54 C53 121.41(17) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 119.82(18) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 119.76(18) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C52 120.71(17) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
C59 C58 C63 119.36(17) . . ?
C59 C58 P51 121.15(14) . . ?
C63 C58 P51 118.96(14) . . ?
C60 C59 C58 120.15(18) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 120.14(18) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.34(18) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C63 119.86(19) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C58 120.11(18) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
C69 C64 C65 119.84(17) . . ?
C69 C64 P51 120.85(13) . . ?
C65 C64 P51 119.13(14) . . ?
C66 C65 C64 120.10(17) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 119.95(17) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.08(18) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.56(17) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C64 119.42(17) . . ?
C68 C69 H69 120.3 . . ?
C64 C69 H69 120.3 . . ?
N52 C70 C72 110.81(16) . . ?
N52 C70 C71 107.50(15) . . ?
C72 C70 C71 112.61(16) . . ?
N52 C70 H70 108.6 . . ?
C72 C70 H70 108.6 . . ?
C71 C70 H70 108.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N53 C73 C74 108.21(16) . . ?
N53 C73 C75 110.65(19) . . ?
C74 C73 C75 111.40(18) . . ?
N53 C73 H73 108.8 . . ?
C74 C73 H73 108.8 . . ?
C75 C73 H73 108.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O1S C1S C2S 122.0(3) . . ?
O1S C1S C3S 122.0(3) . . ?
C2S C1S C3S 115.9(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 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
Pd P51 2.3091(5) . ?
Pd Cl1 2.3177(5) . ?
Pd P1 2.3303(5) . ?
Pd Cl2 2.3316(5) . ?
P1 C8 1.8205(19) . ?
P1 C14 1.8241(18) . ?
P1 C3 1.8279(19) . ?
P51 C64 1.8185(18) . ?
P51 C58 1.8219(18) . ?
P51 C53 1.8281(18) . ?
N1 C1 1.371(2) . ?
N1 C2 1.413(2) . ?
N1 H1N 0.9085 . ?
N2 C1 1.311(3) . ?
N2 C20 1.473(3) . ?
N2 H2N 0.9436 . ?
N3 C1 1.334(3) . ?
N3 C23 1.477(3) . ?
N3 H3N 1.0168 . ?
C2 C7 1.396(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.388(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.391(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.503(3) . ?
C20 C21 1.516(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(3) . ?
C23 C25 1.526(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N51 C51 1.358(2) . ?
N51 C52 1.423(2) . ?
N51 H51N 0.9318 . ?
N52 C51 1.321(2) . ?
N52 C70 1.476(2) . ?
N52 H52N 0.9798 . ?
N53 C51 1.340(2) . ?
N53 C73 1.483(2) . ?
N53 H53N 0.9474 . ?
C52 C57 1.388(3) . ?
C52 C53 1.403(2) . ?
C53 C54 1.397(3) . ?
C54 C55 1.386(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.395(3) . ?
C58 C63 1.398(3) . ?
C59 C60 1.393(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.392(3) . ?
C64 C65 1.398(3) . ?
C65 C66 1.385(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.391(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C72 1.517(3) . ?
C70 C71 1.519(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.520(3) . ?
C73 C75 1.521(3) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O1S C1S 1.201(3) . ?
C1S C2S 1.493(4) . ?
C1S C3S 1.500(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
