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#$Date: 2022-02-04 21:58:33 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061097.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_7061097
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         'C25 H30 Cl2 N3 P Pd, C3 H6 O'
_chemical_formula_sum            'C28 H36 Cl2 N3 O P Pd'
_chemical_formula_weight         638.87
_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                 96.416(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5730(5)
_cell_length_b                   32.934(2)
_cell_length_c                   21.0930(14)
_cell_measurement_reflns_used    9020
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.30
_cell_volume                     5918.2(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_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      120(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  0.0327
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108792
_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         27.535
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13609
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0187P)²+5.1166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11895
_reflns_number_total             13609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05237c2.cif
_cod_data_source_block           zl34
_cod_depositor_comments
'Adding full bibliography for 7061094--7061104.cif.'
_cod_original_cell_volume        5918.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061097
_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   0.735
_shelx_estimated_absorpt_t_max   0.941
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
Pd1 Pd 0.68838(2) 0.15635(2) 0.58015(2) 0.01249(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78315(6) 0.21206(2) 0.52413(2) 0.02407(9) Uani 1 1 d . . . . .
Cl2 Cl 0.79824(5) 0.18181(2) 0.67724(2) 0.02063(9) Uani 1 1 d . . . . .
P1 P 0.58988(5) 0.10436(2) 0.62809(2) 0.01295(8) Uani 1 1 d . . . . .
N1 N 0.58620(16) 0.12875(4) 0.49969(6) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.76556(17) 0.12854(4) 0.42333(7) 0.0185(3) Uani 1 1 d . . . . .
H2N H 0.790050 0.137208 0.385467 0.022 Uiso 1 1 d R U . . .
N3 N 0.53339(17) 0.16193(4) 0.40108(7) 0.0174(3) Uani 1 1 d . . . . .
H3N H 0.558667 0.167421 0.362573 0.021 Uiso 1 1 d R U . . .
C1 C 0.62874(19) 0.13994(5) 0.44074(8) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.49655(18) 0.09395(5) 0.50314(8) 0.0133(3) Uani 1 1 d . . . . .
C3 C 0.47301(18) 0.07901(5) 0.56385(8) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.3810(2) 0.04449(5) 0.57046(8) 0.0182(3) Uani 1 1 d . . . . .
H4 H 0.366047 0.034866 0.611806 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3119(2) 0.02436(5) 0.51717(9) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.247426 0.001279 0.521458 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3382(2) 0.03844(5) 0.45698(8) 0.0199(4) Uani 1 1 d . . . . .
H6 H 0.292829 0.024264 0.420245 0.024 Uiso 1 1 calc R U . . .
C7 C 0.42851(19) 0.07242(5) 0.44926(8) 0.0169(3) Uani 1 1 d . . . . .
H7 H 0.444758 0.081288 0.407646 0.020 Uiso 1 1 calc R U . . .
C8 C 0.73641(19) 0.06765(5) 0.65922(7) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.6950(2) 0.03243(5) 0.69040(8) 0.0202(4) Uani 1 1 d . . . . .
H9 H 0.590501 0.029045 0.700479 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8057(2) 0.00244(6) 0.70667(8) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.776966 -0.021494 0.727674 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9583(2) 0.00741(6) 0.69227(9) 0.0242(4) Uani 1 1 d . . . . .
H11 H 1.034333 -0.013116 0.703380 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9996(2) 0.04205(6) 0.66190(10) 0.0293(4) Uani 1 1 d . . . . .
H12 H 1.104425 0.045348 0.652152 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8895(2) 0.07232(6) 0.64531(9) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.919303 0.096194 0.624435 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4683(2) 0.11519(5) 0.69078(8) 0.0157(3) Uani 1 1 d . . . . .
C15 C 0.3078(2) 0.12193(5) 0.67561(9) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.261225 0.118743 0.632886 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2159(2) 0.13331(6) 0.72306(9) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.106664 0.137908 0.712609 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2831(2) 0.13793(6) 0.78528(9) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.219780 0.145402 0.817593 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4424(2) 0.13171(6) 0.80061(8) 0.0254(4) Uani 1 1 d . . . . .
H18 H 0.488291 0.135050 0.843420 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5359(2) 0.12056(5) 0.75358(8) 0.0208(4) Uani 1 1 d . . . . .
H19 H 0.645512 0.116619 0.764179 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8750(2) 0.09955(6) 0.45759(8) 0.0204(4) Uani 1 1 d . . . . .
H20 H 0.820941 0.086426 0.491884 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0209(2) 0.12110(7) 0.48875(10) 0.0313(5) Uani 1 1 d . . . . .
H21A H 1.075566 0.134166 0.455799 0.047 Uiso 1 1 calc R U . . .
H21B H 1.090880 0.101291 0.512021 0.047 Uiso 1 1 calc R U . . .
H21C H 0.990298 0.141716 0.518495 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9145(2) 0.06685(6) 0.41121(10) 0.0292(4) Uani 1 1 d . . . . .
H22A H 0.817458 0.054241 0.391530 0.044 Uiso 1 1 calc R U . . .
H22B H 0.980880 0.046174 0.434179 0.044 Uiso 1 1 calc R U . . .
H22C H 0.970813 0.079040 0.377987 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3800(2) 0.17783(5) 0.41348(8) 0.0203(4) Uani 1 1 d . . . . .
H23 H 0.349765 0.165002 0.453303 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3897(3) 0.22366(6) 0.42318(10) 0.0318(5) Uani 1 1 d . . . . .
H24A H 0.472472 0.229963 0.457658 0.048 Uiso 1 1 calc R U . . .
H24B H 0.288869 0.233787 0.434433 0.048 Uiso 1 1 calc R U . . .
H24C H 0.413918 0.236699 0.383679 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2588(2) 0.16630(6) 0.35802(9) 0.0273(4) Uani 1 1 d . . . . .
H25A H 0.288059 0.178387 0.318574 0.041 Uiso 1 1 calc R U . . .
H25B H 0.155397 0.176412 0.366176 0.041 Uiso 1 1 calc R U . . .
H25C H 0.254963 0.136681 0.353642 0.041 Uiso 1 1 calc R U . . .
Pd51 Pd 0.56741(2) 0.36740(2) 0.70914(2) 0.01219(3) Uani 1 1 d . . . . .
Cl51 Cl 0.73035(5) 0.32263(2) 0.77719(2) 0.01924(8) Uani 1 1 d . . . . .
Cl52 Cl 0.55942(5) 0.41469(2) 0.78924(2) 0.02101(9) Uani 1 1 d . . . . .
P51 P 0.41779(5) 0.40746(2) 0.64492(2) 0.01199(8) Uani 1 1 d . . . . .
N51 N 0.55899(17) 0.33044(4) 0.63098(7) 0.0166(3) Uani 1 1 d . . . . .
N52 N 0.55958(18) 0.25944(4) 0.64468(8) 0.0246(3) Uani 1 1 d . . . . .
H52N H 0.606724 0.236451 0.644714 0.030 Uiso 1 1 d R U . . .
N53 N 0.7790(2) 0.29012(5) 0.62036(11) 0.0426(5) Uani 1 1 d . . . . .
H53N H 0.813344 0.263262 0.619461 0.051 Uiso 1 1 d R U . . .
C51 C 0.6328(2) 0.29298(5) 0.63247(8) 0.0182(3) Uani 1 1 d . . . . .
C52 C 0.4686(2) 0.34112(5) 0.57517(8) 0.0166(3) Uani 1 1 d . . . . .
C53 C 0.38775(19) 0.37834(5) 0.57262(8) 0.0154(3) Uani 1 1 d . . . . .
C54 C 0.2878(2) 0.38987(5) 0.51887(8) 0.0197(4) Uani 1 1 d . . . . .
H54 H 0.233126 0.414966 0.518612 0.024 Uiso 1 1 calc R U . . .
C55 C 0.2683(2) 0.36480(6) 0.46594(9) 0.0254(4) Uani 1 1 d . . . . .
H55 H 0.199162 0.372249 0.429440 0.030 Uiso 1 1 calc R U . . .
C56 C 0.3518(2) 0.32845(6) 0.46704(9) 0.0269(4) Uani 1 1 d . . . . .
H56 H 0.340366 0.311438 0.430448 0.032 Uiso 1 1 calc R U . . .
C57 C 0.4505(2) 0.31654(5) 0.51986(8) 0.0234(4) Uani 1 1 d . . . . .
H57 H 0.506717 0.291718 0.519102 0.028 Uiso 1 1 calc R U . . .
C58 C 0.22618(19) 0.41961(5) 0.66745(8) 0.0163(3) Uani 1 1 d . . . . .
C59 C 0.1335(2) 0.44915(6) 0.63392(9) 0.0249(4) Uani 1 1 d . . . . .
H59 H 0.175214 0.464902 0.602045 0.030 Uiso 1 1 calc R U . . .
C60 C -0.0193(2) 0.45543(7) 0.64724(11) 0.0355(5) Uani 1 1 d . . . . .
H60 H -0.082556 0.475499 0.624502 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0796(2) 0.43250(7) 0.69357(11) 0.0361(5) Uani 1 1 d . . . . .
H61 H -0.184846 0.436694 0.702215 0.043 Uiso 1 1 calc R U . . .
C62 C 0.0109(2) 0.40372(7) 0.72727(10) 0.0321(5) Uani 1 1 d . . . . .
H62 H -0.031494 0.388284 0.759336 0.038 Uiso 1 1 calc R U . . .
C63 C 0.1649(2) 0.39709(6) 0.71452(9) 0.0222(4) Uani 1 1 d . . . . .
H63 H 0.227716 0.377235 0.737954 0.027 Uiso 1 1 calc R U . . .
C64 C 0.50283(19) 0.45586(5) 0.62762(8) 0.0161(3) Uani 1 1 d . . . . .
C65 C 0.5740(2) 0.46199(6) 0.57229(9) 0.0215(4) Uani 1 1 d . . . . .
H65 H 0.574428 0.440877 0.541623 0.026 Uiso 1 1 calc R U . . .
C66 C 0.6443(2) 0.49904(6) 0.56196(10) 0.0288(4) Uani 1 1 d . . . . .
H66 H 0.692791 0.503223 0.524123 0.035 Uiso 1 1 calc R U . . .
C67 C 0.6442(2) 0.52967(6) 0.60619(11) 0.0348(5) Uani 1 1 d . . . . .
H67 H 0.691460 0.555035 0.598565 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5757(3) 0.52373(6) 0.66167(12) 0.0392(5) Uani 1 1 d . . . . .
H68 H 0.577264 0.544851 0.692413 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5046(2) 0.48702(6) 0.67249(10) 0.0288(4) Uani 1 1 d . . . . .
H69 H 0.457019 0.483037 0.710574 0.035 Uiso 1 1 calc R U . . .
C70 C 0.3958(2) 0.25553(6) 0.65698(10) 0.0279(4) Uani 1 1 d . . . . .
H70 H 0.343230 0.282545 0.650376 0.033 Uiso 1 1 calc R U . . .
C71 C 0.3901(3) 0.24247(8) 0.72557(12) 0.0496(6) Uani 1 1 d . . . . .
H71A H 0.443221 0.216253 0.732733 0.074 Uiso 1 1 calc R U . . .
H71B H 0.280465 0.239864 0.734064 0.074 Uiso 1 1 calc R U . . .
H71C H 0.442904 0.262845 0.754263 0.074 Uiso 1 1 calc R U . . .
C72 C 0.3133(3) 0.22518(7) 0.60997(11) 0.0375(5) Uani 1 1 d . . . . .
H72A H 0.310839 0.235848 0.566499 0.056 Uiso 1 1 calc R U . . .
H72B H 0.205724 0.220841 0.620076 0.056 Uiso 1 1 calc R U . . .
H72C H 0.370353 0.199341 0.613127 0.056 Uiso 1 1 calc R U . . .
C73 C 0.8850(3) 0.32361(8) 0.60985(14) 0.0533(8) Uani 1 1 d D . . . .
H73 H 0.861652 0.346656 0.638182 0.064 Uiso 1 1 calc R U . A 1
C74 C 1.0505(4) 0.31212(15) 0.6256(3) 0.0519(11) Uani 0.688(8) 1 d . U P B 1
H74A H 1.068294 0.303652 0.670375 0.078 Uiso 0.688(8) 1 calc R U P B 1
H74B H 1.117697 0.335443 0.618821 0.078 Uiso 0.688(8) 1 calc R U P B 1
H74C H 1.075905 0.289620 0.598147 0.078 Uiso 0.688(8) 1 calc R U P B 1
C75 C 0.8580(7) 0.3394(2) 0.5359(3) 0.0725(18) Uani 0.688(8) 1 d . . P B 1
H75A H 0.881089 0.317226 0.507336 0.109 Uiso 0.688(8) 1 calc R U P B 1
H75B H 0.927954 0.362324 0.530437 0.109 Uiso 0.688(8) 1 calc R U P B 1
H75C H 0.748659 0.347983 0.525595 0.109 Uiso 0.688(8) 1 calc R U P B 1
C74A C 1.0305(8) 0.3090(4) 0.6531(5) 0.0519(11) Uani 0.312(8) 1 d D U P B 2
H74D H 1.060473 0.281923 0.639546 0.078 Uiso 0.312(8) 1 calc R U P B 2
H74E H 1.006273 0.307869 0.697383 0.078 Uiso 0.312(8) 1 calc R U P B 2
H74F H 1.117447 0.327956 0.649931 0.078 Uiso 0.312(8) 1 calc R U P B 2
C75A C 0.9181(16) 0.3219(5) 0.5524(7) 0.0725(18) Uani 0.312(8) 1 d . . P B 2
H75D H 0.963130 0.295271 0.544576 0.109 Uiso 0.312(8) 1 calc R U P B 2
H75E H 0.994244 0.343192 0.545466 0.109 Uiso 0.312(8) 1 calc R U P B 2
H75F H 0.822333 0.325959 0.523123 0.109 Uiso 0.312(8) 1 calc R U P B 2
O1S O -0.0622(2) 0.33233(5) 0.36291(9) 0.0540(5) Uani 1 1 d . . . . .
C1S C -0.0050(3) 0.26798(8) 0.32367(15) 0.0559(7) Uani 1 1 d . . . . .
H1S1 H 0.097362 0.280231 0.319263 0.084 Uiso 1 1 calc R U . . .
H1S2 H -0.056204 0.260408 0.281444 0.084 Uiso 1 1 calc R U . . .
H1S3 H 0.009510 0.243701 0.350546 0.084 Uiso 1 1 calc R U . . .
C2S C -0.1052(3) 0.29780(7) 0.35373(10) 0.0342(5) Uani 1 1 d . . . . .
C3S C -0.2599(3) 0.28257(8) 0.36987(14) 0.0505(6) Uani 1 1 d . . . . .
H3S1 H -0.318391 0.304960 0.386649 0.076 Uiso 1 1 calc R U . . .
H3S2 H -0.242845 0.261146 0.402143 0.076 Uiso 1 1 calc R U . . .
H3S3 H -0.319955 0.271602 0.331412 0.076 Uiso 1 1 calc R U . . .
O2S O 0.0171(2) 0.45151(7) 0.44908(9) 0.0640(6) Uani 1 1 d . . . . .
C4S C -0.2267(4) 0.41928(13) 0.4320(2) 0.1078(16) Uani 1 1 d . . . . .
H4S1 H -0.215742 0.416888 0.478633 0.162 Uiso 1 1 calc R U . . .
H4S2 H -0.245800 0.392367 0.412901 0.162 Uiso 1 1 calc R U . . .
H4S3 H -0.315091 0.437216 0.418096 0.162 Uiso 1 1 calc R U . . .
C5S C -0.0815(3) 0.43634(7) 0.41172(14) 0.0454(6) Uani 1 1 d . . . . .
C6S C -0.0643(4) 0.43270(9) 0.34235(14) 0.0681(10) Uani 1 1 d . . . . .
H6S1 H 0.031891 0.446530 0.333188 0.102 Uiso 1 1 calc R U . . .
H6S2 H -0.155020 0.445227 0.317407 0.102 Uiso 1 1 calc R U . . .
H6S3 H -0.058493 0.403948 0.330866 0.102 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'
Pd Pd -0.9988 1.0072 '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'
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 Pd1 P1 83.35(4) . . ?
N1 Pd1 Cl2 174.11(4) . . ?
P1 Pd1 Cl2 90.820(16) . . ?
N1 Pd1 Cl1 93.99(4) . . ?
P1 Pd1 Cl1 176.942(17) . . ?
Cl2 Pd1 Cl1 91.861(17) . . ?
C3 P1 C14 108.93(8) . . ?
C3 P1 C8 105.58(7) . . ?
C14 P1 C8 107.43(8) . . ?
C3 P1 Pd1 102.98(5) . . ?
C14 P1 Pd1 117.63(6) . . ?
C8 P1 Pd1 113.50(6) . . ?
C1 N1 C2 118.07(13) . . ?
C1 N1 Pd1 119.86(11) . . ?
C2 N1 Pd1 121.00(10) . . ?
C1 N2 C20 125.81(14) . . ?
C1 N2 H2N 117.5 . . ?
C20 N2 H2N 116.4 . . ?
C1 N3 C23 126.00(14) . . ?
C1 N3 H3N 119.9 . . ?
C23 N3 H3N 114.1 . . ?
N3 C1 N2 119.07(15) . . ?
N3 C1 N1 120.61(15) . . ?
N2 C1 N1 120.32(15) . . ?
N1 C2 C3 118.25(14) . . ?
N1 C2 C7 123.75(15) . . ?
C3 C2 C7 118.00(15) . . ?
C4 C3 C2 120.95(15) . . ?
C4 C3 P1 125.08(13) . . ?
C2 C3 P1 113.52(12) . . ?
C5 C4 C3 120.30(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.92(16) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 121.82(16) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 119.97(16) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C13 C8 C9 119.21(16) . . ?
C13 C8 P1 118.94(13) . . ?
C9 C8 P1 121.42(13) . . ?
C10 C9 C8 120.30(17) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.92(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.95(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.63(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.98(17) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C19 119.47(16) . . ?
C15 C14 P1 119.87(13) . . ?
C19 C14 P1 120.40(13) . . ?
C16 C15 C14 120.05(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.19(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.12(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.29(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.87(17) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
N2 C20 C22 108.65(14) . . ?
N2 C20 C21 110.99(15) . . ?
C22 C20 C21 112.15(16) . . ?
N2 C20 H20 108.3 . . ?
C22 C20 H20 108.3 . . ?
C21 C20 H20 108.3 . . ?
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 C25 108.82(14) . . ?
N3 C23 C24 109.96(15) . . ?
C25 C23 C24 111.84(16) . . ?
N3 C23 H23 108.7 . . ?
C25 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
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 . . ?
N51 Pd51 P51 83.97(4) . . ?
N51 Pd51 Cl52 172.99(4) . . ?
P51 Pd51 Cl52 89.031(16) . . ?
N51 Pd51 Cl51 94.72(4) . . ?
P51 Pd51 Cl51 178.691(16) . . ?
Cl52 Pd51 Cl51 92.277(16) . . ?
C53 P51 C58 107.07(8) . . ?
C53 P51 C64 108.82(8) . . ?
C58 P51 C64 104.91(8) . . ?
C53 P51 Pd51 102.78(6) . . ?
C58 P51 Pd51 117.15(6) . . ?
C64 P51 Pd51 115.66(5) . . ?
C52 N51 C51 117.26(14) . . ?
C52 N51 Pd51 120.10(11) . . ?
C51 N51 Pd51 122.49(11) . . ?
C51 N52 C70 126.88(15) . . ?
C51 N52 H52N 120.5 . . ?
C70 N52 H52N 112.6 . . ?
C51 N53 C73 126.85(18) . . ?
C51 N53 H53N 112.5 . . ?
C73 N53 H53N 120.6 . . ?
N52 C51 N53 117.88(17) . . ?
N52 C51 N51 121.83(15) . . ?
N53 C51 N51 120.28(17) . . ?
N51 C52 C53 118.83(15) . . ?
N51 C52 C57 123.81(16) . . ?
C53 C52 C57 117.35(16) . . ?
C54 C53 C52 121.58(15) . . ?
C54 C53 P51 124.16(13) . . ?
C52 C53 P51 114.20(12) . . ?
C55 C54 C53 120.08(17) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 118.92(17) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C57 C56 C55 121.71(17) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C52 120.29(17) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
C63 C58 C59 119.65(16) . . ?
C63 C58 P51 119.87(14) . . ?
C59 C58 P51 120.24(13) . . ?
C60 C59 C58 119.88(19) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.65(18) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 120.1(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 119.78(19) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C69 119.33(16) . . ?
C65 C64 P51 121.48(14) . . ?
C69 C64 P51 119.09(14) . . ?
C66 C65 C64 119.87(18) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.32(19) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 120.28(18) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 120.0(2) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 120.17(19) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
N52 C70 C71 109.19(18) . . ?
N52 C70 C72 109.09(16) . . ?
C71 C70 C72 111.88(18) . . ?
N52 C70 H70 108.9 . . ?
C71 C70 H70 108.9 . . ?
C72 C70 H70 108.9 . . ?
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 . . ?
C75A C73 N53 108.6(7) . . ?
N53 C73 C74 111.8(3) . . ?
C75A C73 C74A 107.3(7) . . ?
N53 C73 C74A 98.7(5) . . ?
N53 C73 C75 111.1(3) . . ?
C74 C73 C75 109.1(3) . . ?
N53 C73 H73 108.2 . . ?
C74 C73 H73 108.2 . . ?
C75 C73 H73 108.2 . . ?
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 . . ?
C73 C74A H74D 109.5 . . ?
C73 C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73 C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73 C75A H75D 109.5 . . ?
C73 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 120.6(2) . . ?
O1S C2S C3S 123.0(2) . . ?
C1S C2S C3S 116.4(2) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C5S C4S H4S1 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C5S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O2S C5S C4S 121.6(3) . . ?
O2S C5S C6S 122.6(2) . . ?
C4S C5S C6S 115.7(3) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 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 N1 2.0351(13) . ?
Pd1 P1 2.2042(4) . ?
Pd1 Cl2 2.3137(4) . ?
Pd1 Cl1 2.3743(4) . ?
P1 C3 1.7982(17) . ?
P1 C14 1.8087(17) . ?
P1 C8 1.8128(17) . ?
N1 C1 1.384(2) . ?
N1 C2 1.386(2) . ?
N2 C1 1.322(2) . ?
N2 C20 1.470(2) . ?
N2 H2N 0.8949 . ?
N3 C1 1.319(2) . ?
N3 C23 1.466(2) . ?
N3 H3N 0.8825 . ?
C2 C3 1.407(2) . ?
C2 C7 1.409(2) . ?
C3 C4 1.400(2) . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.385(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.519(3) . ?
C20 C21 1.522(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 C25 1.523(3) . ?
C23 C24 1.524(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 . ?
Pd51 N51 2.0442(14) . ?
Pd51 P51 2.1983(4) . ?
Pd51 Cl52 2.3046(4) . ?
Pd51 Cl51 2.3954(4) . ?
P51 C53 1.7957(17) . ?
P51 C58 1.8052(17) . ?
P51 C64 1.8067(17) . ?
N51 C52 1.381(2) . ?
N51 C51 1.385(2) . ?
N52 C51 1.310(2) . ?
N52 C70 1.462(2) . ?
N52 H52N 0.8583 . ?
N53 C51 1.310(2) . ?
N53 C73 1.462(3) . ?
N53 H53N 0.9330 . ?
C52 C53 1.406(2) . ?
C52 C57 1.414(2) . ?
C53 C54 1.395(2) . ?
C54 C55 1.384(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.389(2) . ?
C58 C59 1.397(3) . ?
C59 C60 1.386(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.391(2) . ?
C64 C69 1.395(3) . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.515(3) . ?
C70 C72 1.525(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 C75A 1.276(14) . ?
C73 C74 1.470(5) . ?
C73 C74A 1.538(3) . ?
C73 C75 1.636(7) . ?
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 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O1S C2S 1.204(3) . ?
C1S C2S 1.492(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.492(3) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O2S C5S 1.198(3) . ?
C4S C5S 1.473(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S C6S 1.492(4) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
