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#$Date: 2025-07-06 16:48:14 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574589.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_1574589
loop_
_publ_author_name
'Xue, Minying'
'To, Wai-Pong'
'Cheng, Gang'
'Zhang, Yuzhen'
'Tang, Zhou'
'Du, Lili'
'Low, Kam-Hung'
'Wan, Qingyun'
'Che, Chi-Ming'
_publ_section_title
;
 3MMLCT excited states of luminescent binuclear PdII complexes: excited
 state inner-sphere electron-transfer reactions and application
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10701
_journal_page_last               10713
_journal_paper_doi               10.1039/D4SC08612K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C52 H38 N6 Pd2, C H2 Cl2, C6 H14'
_chemical_formula_sum            'C59 H54 Cl2 N6 Pd2'
_chemical_formula_weight         1130.78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-30 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.182(4)
_cell_angle_beta                 95.522(4)
_cell_angle_gamma                118.581(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4062(18)
_cell_length_b                   12.6181(18)
_cell_length_c                   19.276(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.22
_cell_volume                     2520.9(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77554
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.068
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.2147
_exptl_absorpt_correction_T_min  0.1594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         34140
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                17124
_reflns_number_total             34140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08612k2.cif
_cod_data_source_block           mo_CHEM0929_sq
_cod_depositor_comments
'Adding full bibliography for 1574586--1574591.cif.'
_cod_original_cell_volume        2520.8(6)
_cod_database_code               1574589
_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   0.836
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'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 0.4020(2) 0.5269(2) 0.31439(13) 0.0313(4) Uani 1 1 d . . . . .
Pd2 Pd 0.4749(2) 0.4980(2) 0.48106(12) 0.0297(4) Uani 1 1 d . . . . .
Pd3 Pd 0.6581(2) 0.4626(2) 0.93713(13) 0.0302(4) Uani 1 1 d . . . . .
Pd4 Pd 0.5851(2) 0.4913(2) 0.77032(13) 0.0310(4) Uani 1 1 d . . . . .
N1_1 N 0.2717(5) 0.5690(6) 0.2878(6) 0.032(4) Uani 1 1 d D . . . .
C1_1 C 0.1457(6) 0.5061(8) 0.2894(7) 0.037(5) Uani 1 1 d D . . . .
H1_1 H 0.113107 0.431966 0.304684 0.044 Uiso 1 1 calc R U . . .
C2_1 C 0.0648(6) 0.5473(7) 0.2697(6) 0.040(4) Uani 1 1 d D . . . .
H2_1 H -0.019859 0.502486 0.274339 0.048 Uiso 1 1 calc R U . . .
C3_1 C 0.1007(5) 0.6464(6) 0.2446(5) 0.034(5) Uani 1 1 d D . . . .
C4_1 C 0.2286(5) 0.7165(7) 0.2449(6) 0.028(4) Uani 1 1 d D . . . .
H4_1 H 0.259250 0.791250 0.230283 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.3110(5) 0.6786(7) 0.2660(6) 0.034(5) Uani 1 1 d D . . . .
C6_1 C 0.4460(5) 0.7410(7) 0.2661(6) 0.029(5) Uani 1 1 d D . . . .
C7_1 C 0.5063(5) 0.8482(8) 0.2445(6) 0.030(4) Uani 1 1 d D . . . .
H7_1 H 0.458408 0.880747 0.226000 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.6364(5) 0.9105(6) 0.2489(5) 0.028(4) Uani 1 1 d D . . . .
C9_1 C 0.7031(6) 0.8567(7) 0.2780(6) 0.040(5) Uani 1 1 d D . . . .
H9_1 H 0.791724 0.895685 0.283029 0.048 Uiso 1 1 calc R U . . .
C10_1 C 0.6391(5) 0.7491(8) 0.2985(7) 0.037(5) Uani 1 1 d D . . . .
H10_1 H 0.684107 0.715066 0.318518 0.045 Uiso 1 1 calc R U . . .
C11_1 C 0.5121(5) 0.6909(8) 0.2904(7) 0.030(4) Uani 1 1 d D . . . .
C12_1 C 0.0123(3) 0.6802(4) 0.2122(4) 0.031(3) Uani 1 1 d D U . . .
C13_1 C -0.1057(6) 0.5855(4) 0.1692(6) 0.050(4) Uani 1 1 d D U . . .
H13_1 H -0.131197 0.499361 0.162621 0.060 Uiso 1 1 calc R U . . .
C14_1 C -0.1865(7) 0.6168(5) 0.1360(7) 0.056(4) Uani 1 1 d D U . . .
H14_1 H -0.264619 0.552229 0.103889 0.068 Uiso 1 1 calc R U . . .
C15_1 C -0.1528(6) 0.7426(6) 0.1497(6) 0.045(4) Uani 1 1 d D U . . .
H15_1 H -0.210554 0.763780 0.129974 0.054 Uiso 1 1 calc R U . . .
C16_1 C -0.0346(7) 0.8374(4) 0.1923(7) 0.042(4) Uani 1 1 d D U . . .
H16_1 H -0.010956 0.923500 0.201152 0.051 Uiso 1 1 calc R U . . .
C17_1 C 0.0491(6) 0.8062(4) 0.2219(7) 0.041(4) Uani 1 1 d D U . . .
H17_1 H 0.131594 0.870952 0.248813 0.050 Uiso 1 1 calc R U . . .
C18_1 C 0.7047(4) 1.0257(5) 0.2250(4) 0.033(5) Uani 1 1 d D . . . .
C19_1 C 0.6542(6) 1.1025(6) 0.2224(6) 0.035(3) Uani 1 1 d D . . . .
H19_1 H 0.577496 1.082864 0.237025 0.042 Uiso 1 1 calc R U . . .
C20_1 C 0.7159(7) 1.2082(7) 0.1983(7) 0.047(4) Uani 1 1 d D . . . .
H20_1 H 0.680406 1.259658 0.195458 0.056 Uiso 1 1 calc R U . . .
C21_1 C 0.8295(7) 1.2385(7) 0.1783(6) 0.043(5) Uani 1 1 d D . . . .
H21_1 H 0.870454 1.309212 0.160463 0.052 Uiso 1 1 calc R U . . .
C22_1 C 0.8832(6) 1.1653(7) 0.1846(6) 0.059(6) Uani 1 1 d D . . . .
H22_1 H 0.962659 1.188087 0.172964 0.070 Uiso 1 1 calc R U . . .
C23_1 C 0.8207(5) 1.0588(6) 0.2078(6) 0.042(5) Uani 1 1 d D . . . .
H23_1 H 0.857333 1.008622 0.211904 0.050 Uiso 1 1 calc R U . . .
N1_2 N 0.3880(5) 0.5240(9) 0.5580(4) 0.035(4) Uani 1 1 d D . . . .
C1_2 C 0.2607(6) 0.4588(11) 0.5565(5) 0.042(5) Uani 1 1 d D . . . .
H1_2 H 0.205161 0.389443 0.514967 0.050 Uiso 1 1 calc R U . . .
C2_2 C 0.2111(6) 0.4908(10) 0.6134(5) 0.042(4) Uani 1 1 d D . . . .
H2_2 H 0.122452 0.443807 0.608648 0.050 Uiso 1 1 calc R U . . .
C3_2 C 0.2819(5) 0.5842(9) 0.6741(4) 0.038(5) Uani 1 1 d D . . . .
C4_2 C 0.4120(5) 0.6494(10) 0.6798(4) 0.030(4) Uani 1 1 d D . . . .
H4_2 H 0.466193 0.715835 0.722778 0.036 Uiso 1 1 calc R U . . .
C5_2 C 0.4630(5) 0.6186(9) 0.6236(4) 0.034(5) Uani 1 1 d D . . . .
C6_2 C 0.5971(5) 0.6830(9) 0.6216(4) 0.034(5) Uani 1 1 d D . . . .
C7_2 C 0.6890(5) 0.7836(11) 0.6781(4) 0.040(5) Uani 1 1 d D . . . .
H7_2 H 0.666126 0.810170 0.721261 0.047 Uiso 1 1 calc R U . . .
C8_2 C 0.8154(5) 0.8481(8) 0.6738(4) 0.044(5) Uani 1 1 d D . . . .
C9_2 C 0.8434(6) 0.8027(10) 0.6070(4) 0.044(5) Uani 1 1 d D . . . .
H9_2 H 0.927298 0.843579 0.600672 0.053 Uiso 1 1 calc R U . . .
C10_2 C 0.7492(6) 0.7005(9) 0.5524(5) 0.032(4) Uani 1 1 d D . . . .
H10_2 H 0.769038 0.668841 0.509379 0.038 Uiso 1 1 calc R U . . .
C11_2 C 0.6279(5) 0.6444(9) 0.5594(4) 0.027(4) Uani 1 1 d D . . . .
C12_2 C 0.2304(5) 0.6241(6) 0.7341(3) 0.048(4) Uani 1 1 d DG U . . .
C13_2 C 0.1250(6) 0.5341(7) 0.7514(4) 0.058(4) Uani 1 1 d DG U . . .
H13_2 H 0.085509 0.447570 0.724425 0.070 Uiso 1 1 calc R U . . .
C14_2 C 0.0775(8) 0.5707(10) 0.8083(5) 0.057(4) Uani 1 1 d DG U . . .
H14_2 H 0.005488 0.509209 0.820073 0.068 Uiso 1 1 calc R U . . .
C15_2 C 0.1353(10) 0.6973(11) 0.8478(4) 0.073(5) Uani 1 1 d DG U . . .
H15_2 H 0.102793 0.722356 0.886614 0.088 Uiso 1 1 calc R U . . .
C16_2 C 0.2406(11) 0.7873(8) 0.8305(5) 0.092(6) Uani 1 1 d DG U . . .
H16_2 H 0.280122 0.873866 0.857508 0.110 Uiso 1 1 calc R U . . .
C17_2 C 0.2882(7) 0.7507(6) 0.7737(5) 0.080(5) Uani 1 1 d DG U . . .
H17_2 H 0.360146 0.812228 0.761859 0.096 Uiso 1 1 calc R U . . .
C18_2 C 0.9162(4) 0.9621(6) 0.7321(4) 0.050(5) Uani 1 1 d DG U . . .
C19_2 C 1.0362(5) 0.9796(8) 0.7483(5) 0.052(5) Uani 1 1 d DG U . . .
H19_2 H 1.054185 0.919674 0.721738 0.063 Uiso 1 1 calc R U . . .
C20_2 C 1.1301(5) 1.0847(9) 0.8034(5) 0.069(5) Uani 1 1 d DG U . . .
H20_2 H 1.212135 1.096668 0.814450 0.083 Uiso 1 1 calc R U . . .
C21_2 C 1.1038(8) 1.1723(7) 0.8423(5) 0.077(6) Uani 1 1 d DG U . . .
H21_2 H 1.167937 1.244189 0.879891 0.092 Uiso 1 1 calc R U . . .
C22_2 C 0.9837(9) 1.1548(7) 0.8261(6) 0.096(6) Uani 1 1 d DG U . . .
H22_2 H 0.965792 1.214722 0.852622 0.115 Uiso 1 1 calc R U . . .
C23_2 C 0.8899(6) 1.0497(8) 0.7710(5) 0.082(6) Uani 1 1 d DG U . . .
H23_2 H 0.807839 1.037731 0.759910 0.099 Uiso 1 1 calc R U . . .
N1_3 N 0.5520(5) 0.3043(7) 0.9597(6) 0.036(4) Uani 1 1 d D . . . .
C1_3 C 0.4235(6) 0.2411(9) 0.9549(7) 0.049(6) Uani 1 1 d D . . . .
H1_3 H 0.375850 0.275204 0.938332 0.059 Uiso 1 1 calc R U . . .
C2_3 C 0.3615(6) 0.1296(7) 0.9735(6) 0.042(5) Uani 1 1 d D . . . .
H2_3 H 0.272225 0.087147 0.965570 0.050 Uiso 1 1 calc R U . . .
C3_3 C 0.4215(5) 0.0798(7) 1.0018(6) 0.038(5) Uani 1 1 d D . . . .
C4_3 C 0.5519(5) 0.1410(7) 1.0086(6) 0.039(5) Uani 1 1 d D . . . .
H4_3 H 0.598525 0.108570 1.028710 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.6141(5) 0.2480(7) 0.9865(6) 0.035(5) Uani 1 1 d D . . . .
C6_3 C 0.7490(5) 0.3167(7) 0.9868(5) 0.027(4) Uani 1 1 d D . . . .
C7_3 C 0.8295(5) 0.2776(8) 1.0084(6) 0.035(4) Uani 1 1 d D . . . .
H7_3 H 0.797347 0.203971 1.024167 0.042 Uiso 1 1 calc R U . . .
C8_3 C 0.9576(5) 0.3435(5) 1.0078(4) 0.029(5) Uani 1 1 d D . . . .
C9_3 C 0.9988(6) 0.4510(7) 0.9804(5) 0.030(4) Uani 1 1 d D . . . .
H9_3 H 1.084603 0.499068 0.978469 0.035 Uiso 1 1 calc R U . . .
C10_3 C 0.9144(5) 0.4842(8) 0.9570(7) 0.032(4) Uani 1 1 d D . . . .
H10_3 H 0.941761 0.553756 0.937626 0.039 Uiso 1 1 calc R U . . .
C11_3 C 0.7922(5) 0.4186(8) 0.9613(6) 0.028(4) Uani 1 1 d D . . . .
C12_3 C 0.3583(4) -0.0346(5) 1.0265(5) 0.037(5) Uani 1 1 d D . . . .
C13_3 C 0.2404(5) -0.0730(7) 1.0420(6) 0.046(5) Uani 1 1 d D . . . .
H13_3 H 0.199649 -0.027061 1.035751 0.056 Uiso 1 1 calc R U . . .
C14_3 C 0.1819(6) -0.1785(7) 1.0666(6) 0.039(4) Uani 1 1 d D . . . .
H14_3 H 0.101562 -0.204327 1.077471 0.047 Uiso 1 1 calc R U . . .
C15_3 C 0.2410(6) -0.2463(7) 1.0751(6) 0.050(5) Uani 1 1 d D . . . .
H15_3 H 0.199317 -0.320721 1.089672 0.060 Uiso 1 1 calc R U . . .
C16_3 C 0.3610(7) -0.2050(7) 1.0625(7) 0.051(4) Uani 1 1 d D . . . .
H16_3 H 0.402529 -0.249841 1.069698 0.061 Uiso 1 1 calc R U . . .
C17_3 C 0.4204(5) -0.0981(7) 1.0392(6) 0.058(5) Uani 1 1 d D . . . .
H17_3 H 0.503467 -0.068440 1.031903 0.070 Uiso 1 1 calc R U . . .
C18_3 C 1.0489(3) 0.3078(4) 1.0343(4) 0.037(4) Uani 1 1 d D . . . .
C19_3 C 1.0110(6) 0.1810(4) 1.0216(6) 0.040(4) Uani 1 1 d D . . . .
H19_3 H 0.932345 0.117729 0.989432 0.048 Uiso 1 1 calc R U . . .
C20_3 C 1.0881(7) 0.1467(4) 1.0558(7) 0.063(6) Uani 1 1 d D . . . .
H20_3 H 1.059712 0.060066 1.049714 0.076 Uiso 1 1 calc R U . . .
C21_3 C 1.2067(7) 0.2393(6) 1.0990(7) 0.064(6) Uani 1 1 d D . . . .
H21_3 H 1.258883 0.216165 1.123159 0.077 Uiso 1 1 calc R U . . .
C22_3 C 1.2488(6) 0.3659(5) 1.1067(7) 0.056(5) Uani 1 1 d D . . . .
H22_3 H 1.332685 0.428832 1.132312 0.067 Uiso 1 1 calc R U . . .
C23_3 C 1.1681(6) 0.4003(4) 1.0768(7) 0.048(5) Uani 1 1 d D . . . .
H23_3 H 1.194402 0.487014 1.085484 0.058 Uiso 1 1 calc R U . . .
N1_4 N 0.4382(5) 0.3536(9) 0.6943(4) 0.041(4) Uani 1 1 d D . . . .
C1_4 C 0.3135(6) 0.2887(12) 0.6985(5) 0.056(6) Uani 1 1 d D . . . .
H1_4 H 0.291334 0.312607 0.742477 0.067 Uiso 1 1 calc R U . . .
C2_4 C 0.2195(6) 0.1898(11) 0.6407(5) 0.048(5) Uani 1 1 d D . . . .
H2_4 H 0.134504 0.153585 0.645261 0.057 Uiso 1 1 calc R U . . .
C3_4 C 0.2433(5) 0.1436(8) 0.5795(4) 0.035(5) Uani 1 1 d D . . . .
C4_4 C 0.3685(5) 0.2041(10) 0.5732(4) 0.038(5) Uani 1 1 d D . . . .
H4_4 H 0.389229 0.175262 0.529738 0.046 Uiso 1 1 calc R U . . .
C5_4 C 0.4627(5) 0.3054(9) 0.6292(4) 0.032(5) Uani 1 1 d D . . . .
C6_4 C 0.5978(5) 0.3748(9) 0.6302(4) 0.034(5) Uani 1 1 d D . . . .
C7_4 C 0.6459(5) 0.3457(11) 0.5725(4) 0.044(5) Uani 1 1 d D . . . .
H7_4 H 0.589624 0.281474 0.529177 0.053 Uiso 1 1 calc R U . . .
C8_4 C 0.7757(5) 0.4082(8) 0.5760(4) 0.036(5) Uani 1 1 d D . . . .
C9_4 C 0.8550(6) 0.5076(11) 0.6422(5) 0.047(5) Uani 1 1 d D . . . .
H9_4 H 0.943694 0.554850 0.647128 0.056 Uiso 1 1 calc R U . . .
C10_4 C 0.8031(6) 0.5345(12) 0.6982(5) 0.041(5) Uani 1 1 d D . . . .
H10_4 H 0.856360 0.598314 0.742326 0.050 Uiso 1 1 calc R U . . .
C11_4 C 0.6762(6) 0.4707(10) 0.6910(5) 0.029(4) Uani 1 1 d D . . . .
C12_4 C 0.1449(4) 0.0352(5) 0.5180(3) 0.039(4) Uani 1 1 d D . . . .
C13_4 C 0.0252(5) 0.0186(8) 0.5019(5) 0.052(5) Uani 1 1 d D . . . .
H13_4 H 0.006667 0.076816 0.530016 0.062 Uiso 1 1 calc R U . . .
C14_4 C -0.0675(5) -0.0831(9) 0.4447(6) 0.060(5) Uani 1 1 d D . . . .
H14_4 H -0.148444 -0.092816 0.432654 0.072 Uiso 1 1 calc R U . . .
C15_4 C -0.0418(7) -0.1706(8) 0.4051(5) 0.067(5) Uani 1 1 d D . . . .
H15_4 H -0.106452 -0.242730 0.367880 0.081 Uiso 1 1 calc R U . . .
C16_4 C 0.0787(8) -0.1525(8) 0.4201(5) 0.073(5) Uani 1 1 d D . . . .
H16_4 H 0.097619 -0.209789 0.391425 0.087 Uiso 1 1 calc R U . . .
C17_4 C 0.1716(5) -0.0504(7) 0.4771(5) 0.055(4) Uani 1 1 d D . . . .
H17_4 H 0.253332 -0.039149 0.488094 0.066 Uiso 1 1 calc R U . . .
C18_4 C 0.8317(4) 0.3766(5) 0.5156(3) 0.040(4) Uani 1 1 d D . . . .
C19_4 C 0.7818(8) 0.2513(5) 0.4759(5) 0.054(4) Uani 1 1 d D . . . .
H19_4 H 0.712683 0.186018 0.487486 0.064 Uiso 1 1 calc R U . . .
C20_4 C 0.8330(9) 0.2214(6) 0.4191(5) 0.069(5) Uani 1 1 d D . . . .
H20_4 H 0.796160 0.136136 0.390299 0.083 Uiso 1 1 calc R U . . .
C21_4 C 0.9383(9) 0.3162(8) 0.4046(5) 0.059(4) Uani 1 1 d D . . . .
H21_4 H 0.975182 0.295467 0.366964 0.071 Uiso 1 1 calc R U . . .
C22_4 C 0.9894(8) 0.4413(7) 0.4451(5) 0.059(4) Uani 1 1 d D . . . .
H22_4 H 1.059648 0.506439 0.434150 0.070 Uiso 1 1 calc R U . . .
C23_4 C 0.9378(6) 0.4712(5) 0.5017(4) 0.041(3) Uani 1 1 d D . . . .
H23_4 H 0.975143 0.556342 0.530762 0.049 Uiso 1 1 calc R U . . .
N2_5 N 0.2851(9) 0.3643(7) 0.3381(4) 0.030(4) Uani 1 1 d D . . . .
N3_5 N 0.3122(9) 0.3577(7) 0.4058(4) 0.035(4) Uani 1 1 d D . . . .
C24_5 C 0.1797(11) 0.2562(9) 0.2998(4) 0.044(5) Uani 1 1 d D . . . .
H24_5 H 0.136938 0.238844 0.251598 0.053 Uiso 1 1 calc R U . . .
C25_5 C 0.1433(11) 0.1745(7) 0.3414(5) 0.053(6) Uani 1 1 d D . . . .
H25_5 H 0.076197 0.089062 0.327171 0.063 Uiso 1 1 calc R U . . .
C26_5 C 0.2258(11) 0.2440(8) 0.4084(4) 0.037(5) Uani 1 1 d D . . . .
H26_5 H 0.221904 0.215175 0.450322 0.045 Uiso 1 1 calc R U . . .
N2_6 N 0.5431(7) 0.4902(9) 0.3384(4) 0.033(4) Uani 1 1 d D . . . .
N3_6 N 0.5786(7) 0.4834(9) 0.4047(3) 0.029(3) Uani 1 1 d D . . . .
C24_6 C 0.6191(8) 0.4768(10) 0.2969(3) 0.046(5) Uani 1 1 d D . . . .
H24_6 H 0.619036 0.485371 0.249079 0.055 Uiso 1 1 calc R U . . .
C25_6 C 0.6969(8) 0.4487(10) 0.3344(5) 0.046(4) Uani 1 1 d D . . . .
H25_6 H 0.754783 0.426708 0.317021 0.055 Uiso 1 1 calc R U . . .
C26_6 C 0.6724(7) 0.4597(10) 0.4028(4) 0.039(4) Uani 1 1 d D U . . .
H26_6 H 0.715804 0.451569 0.442847 0.047 Uiso 1 1 calc R U . . .
N2_7 N 0.5110(7) 0.4927(10) 0.9154(4) 0.034(4) Uani 1 1 d D . . . .
N3_7 N 0.4859(8) 0.5018(10) 0.8481(4) 0.035(4) Uani 1 1 d D . . . .
C24_7 C 0.4348(8) 0.5142(10) 0.9533(3) 0.042(5) Uani 1 1 d D . . . .
H24_7 H 0.437407 0.519401 1.003381 0.050 Uiso 1 1 calc R U . . .
C25_7 C 0.3523(7) 0.5277(10) 0.9084(5) 0.043(4) Uani 1 1 d D . . . .
H25_7 H 0.283692 0.536936 0.919299 0.052 Uiso 1 1 calc R U . . .
C26_7 C 0.3913(8) 0.5246(10) 0.8439(4) 0.048(5) Uani 1 1 d D . . . .
H26_7 H 0.356119 0.536988 0.802532 0.058 Uiso 1 1 calc R U . . .
N2_8 N 0.7757(10) 0.6264(7) 0.9118(4) 0.037(4) Uani 1 1 d D . . . .
N3_8 N 0.7458(9) 0.6371(7) 0.8456(4) 0.026(3) Uani 1 1 d D . . . .
C24_8 C 0.8758(10) 0.7371(8) 0.9524(4) 0.036(5) Uani 1 1 d D . . . .
H24_8 H 0.911474 0.757135 1.002547 0.043 Uiso 1 1 calc R U . . .
C25_8 C 0.9185(9) 0.8170(7) 0.9100(5) 0.037(5) Uani 1 1 d D . . . .
H25_8 H 0.991933 0.898586 0.923043 0.044 Uiso 1 1 calc R U . . .
C26_8 C 0.8311(12) 0.7524(8) 0.8445(4) 0.042(5) Uani 1 1 d D . . . .
H26_8 H 0.831395 0.785039 0.804353 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4147(8) 0.0654(7) 0.3637(4) 0.081(2) Uani 1 1 d . . . . .
Cl2 Cl 0.3485(7) 0.0852(6) 0.2195(4) 0.0578(18) Uani 1 1 d . . . . .
C27 C 0.4169(19) 0.1712(18) 0.3103(10) 0.072(6) Uani 1 1 d . . . . .
H27A H 0.369748 0.211693 0.328855 0.086 Uiso 1 1 calc R U . . .
H27B H 0.504916 0.238405 0.315360 0.086 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7066(7) 0.9005(7) 0.0317(4) 0.0625(19) Uani 1 1 d . . . . .
Cl4 Cl 0.6382(8) 0.9164(7) -0.1112(4) 0.077(2) Uani 1 1 d . . . . .
C28 C 0.6360(16) 0.8238(13) -0.0629(7) 0.047(4) Uani 1 1 d . . . . .
H28A H 0.679978 0.780783 -0.083114 0.056 Uiso 1 1 calc R U . . .
H28B H 0.547188 0.757960 -0.068292 0.056 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'
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'
Cl Cl 0.1484 0.1585 '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_1 Pd1 C11_1 80.74(16) . . ?
N1_1 Pd1 N2_5 96.6(4) . . ?
C11_1 Pd1 N2_5 177.4(4) . . ?
N1_1 Pd1 N2_6 176.6(3) . . ?
C11_1 Pd1 N2_6 96.1(3) . . ?
N2_5 Pd1 N2_6 86.6(4) . . ?
N1_2 Pd2 C11_2 80.69(16) . . ?
N1_2 Pd2 N3_5 95.1(4) . . ?
C11_2 Pd2 N3_5 175.0(5) . . ?
N1_2 Pd2 N3_6 175.7(3) . . ?
C11_2 Pd2 N3_6 95.1(3) . . ?
N3_5 Pd2 N3_6 89.1(4) . . ?
N1_3 Pd3 C11_3 81.40(16) . . ?
N1_3 Pd3 N2_7 93.3(3) . . ?
C11_3 Pd3 N2_7 174.7(4) . . ?
N1_3 Pd3 N2_8 177.3(5) . . ?
C11_3 Pd3 N2_8 96.2(4) . . ?
N2_7 Pd3 N2_8 89.2(5) . . ?
N1_4 Pd4 C11_4 81.45(17) . . ?
N1_4 Pd4 N3_7 95.9(3) . . ?
C11_4 Pd4 N3_7 176.9(4) . . ?
N1_4 Pd4 N3_8 176.6(4) . . ?
C11_4 Pd4 N3_8 95.2(4) . . ?
N3_7 Pd4 N3_8 87.5(4) . . ?
C1_1 N1_1 C5_1 114.4(5) . . ?
C1_1 N1_1 Pd1 128.6(5) . . ?
C5_1 N1_1 Pd1 117.0(4) . . ?
N1_1 C1_1 C2_1 122.5(6) . . ?
N1_1 C1_1 H1_1 118.8 . . ?
C2_1 C1_1 H1_1 118.8 . . ?
C3_1 C2_1 C1_1 122.9(6) . . ?
C3_1 C2_1 H2_1 118.6 . . ?
C1_1 C2_1 H2_1 118.6 . . ?
C2_1 C3_1 C4_1 116.8(5) . . ?
C2_1 C3_1 C12_1 123.9(4) . . ?
C4_1 C3_1 C12_1 119.2(5) . . ?
C5_1 C4_1 C3_1 120.9(5) . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C4_1 C5_1 N1_1 122.3(5) . . ?
C4_1 C5_1 C6_1 126.2(7) . . ?
N1_1 C5_1 C6_1 111.4(6) . . ?
C11_1 C6_1 C7_1 119.9(5) . . ?
C11_1 C6_1 C5_1 117.5(6) . . ?
C7_1 C6_1 C5_1 122.6(7) . . ?
C6_1 C7_1 C8_1 121.7(6) . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C7_1 C8_1 C9_1 116.2(5) . . ?
C7_1 C8_1 C18_1 123.3(4) . . ?
C9_1 C8_1 C18_1 120.6(4) . . ?
C10_1 C9_1 C8_1 120.2(6) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C11_1 C10_1 C9_1 120.6(6) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C6_1 C11_1 C10_1 121.2(6) . . ?
C6_1 C11_1 Pd1 113.3(4) . . ?
C10_1 C11_1 Pd1 125.5(5) . . ?
C13_1 C12_1 C17_1 119.86(8) . . ?
C13_1 C12_1 C3_1 119.8(2) . . ?
C17_1 C12_1 C3_1 120.3(2) . . ?
C12_1 C13_1 C14_1 120.00(9) . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C15_1 C14_1 C13_1 119.97(10) . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C16_1 119.91(9) . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C17_1 C16_1 C15_1 119.95(9) . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C16_1 C17_1 C12_1 120.05(9) . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C12_1 C17_1 H17_1 120.0 . . ?
C19_1 C18_1 C23_1 119.86(8) . . ?
C19_1 C18_1 C8_1 119.8(2) . . ?
C23_1 C18_1 C8_1 120.27(19) . . ?
C20_1 C19_1 C18_1 120.05(9) . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 119.97(9) . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C21_1 C20_1 H20_1 120.0 . . ?
C22_1 C21_1 C20_1 119.95(9) . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 C23_1 120.01(9) . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C22_1 C23_1 C18_1 120.02(9) . . ?
C22_1 C23_1 H23_1 120.0 . . ?
C18_1 C23_1 H23_1 120.0 . . ?
C1_2 N1_2 C5_2 114.4(5) . . ?
C1_2 N1_2 Pd2 128.3(5) . . ?
C5_2 N1_2 Pd2 117.3(4) . . ?
N1_2 C1_2 C2_2 122.4(6) . . ?
N1_2 C1_2 H1_2 118.8 . . ?
C2_2 C1_2 H1_2 118.8 . . ?
C3_2 C2_2 C1_2 122.9(6) . . ?
C3_2 C2_2 H2_2 118.6 . . ?
C1_2 C2_2 H2_2 118.6 . . ?
C2_2 C3_2 C4_2 116.9(5) . . ?
C2_2 C3_2 C12_2 123.8(4) . . ?
C4_2 C3_2 C12_2 119.3(5) . . ?
C5_2 C4_2 C3_2 121.0(5) . . ?
C5_2 C4_2 H4_2 119.5 . . ?
C3_2 C4_2 H4_2 119.5 . . ?
C4_2 C5_2 N1_2 122.3(5) . . ?
C4_2 C5_2 C6_2 126.2(7) . . ?
N1_2 C5_2 C6_2 111.4(6) . . ?
C11_2 C6_2 C7_2 119.9(5) . . ?
C11_2 C6_2 C5_2 117.5(6) . . ?
C7_2 C6_2 C5_2 122.5(7) . . ?
C6_2 C7_2 C8_2 121.8(6) . . ?
C6_2 C7_2 H7_2 119.1 . . ?
C8_2 C7_2 H7_2 119.1 . . ?
C7_2 C8_2 C9_2 116.2(5) . . ?
C7_2 C8_2 C18_2 123.2(4) . . ?
C9_2 C8_2 C18_2 120.5(4) . . ?
C10_2 C9_2 C8_2 120.2(6) . . ?
C10_2 C9_2 H9_2 119.9 . . ?
C8_2 C9_2 H9_2 119.9 . . ?
C11_2 C10_2 C9_2 120.6(6) . . ?
C11_2 C10_2 H10_2 119.7 . . ?
C9_2 C10_2 H10_2 119.7 . . ?
C6_2 C11_2 C10_2 121.3(6) . . ?
C6_2 C11_2 Pd2 113.1(4) . . ?
C10_2 C11_2 Pd2 125.6(5) . . ?
C13_2 C12_2 C17_2 120.0 . . ?
C13_2 C12_2 C3_2 119.8(2) . . ?
C17_2 C12_2 C3_2 120.2(2) . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C15_2 C14_2 C13_2 120.0 . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C16_2 C15_2 C14_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C16_2 C17_2 C12_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C12_2 C17_2 H17_2 120.0 . . ?
C19_2 C18_2 C23_2 120.0 . . ?
C19_2 C18_2 C8_2 119.76(19) . . ?
C23_2 C18_2 C8_2 120.23(19) . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C21_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C21_2 C20_2 H20_2 120.0 . . ?
C22_2 C21_2 C20_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C23_2 C22_2 C21_2 120.0 . . ?
C23_2 C22_2 H22_2 120.0 . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C22_2 C23_2 C18_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C18_2 C23_2 H23_2 120.0 . . ?
C1_3 N1_3 C5_3 114.4(5) . . ?
C1_3 N1_3 Pd3 129.1(5) . . ?
C5_3 N1_3 Pd3 116.5(4) . . ?
N1_3 C1_3 C2_3 122.4(6) . . ?
N1_3 C1_3 H1_3 118.8 . . ?
C2_3 C1_3 H1_3 118.8 . . ?
C3_3 C2_3 C1_3 122.9(6) . . ?
C3_3 C2_3 H2_3 118.6 . . ?
C1_3 C2_3 H2_3 118.6 . . ?
C2_3 C3_3 C4_3 116.8(5) . . ?
C2_3 C3_3 C12_3 123.9(4) . . ?
C4_3 C3_3 C12_3 119.3(5) . . ?
C5_3 C4_3 C3_3 120.9(5) . . ?
C5_3 C4_3 H4_3 119.5 . . ?
C3_3 C4_3 H4_3 119.5 . . ?
C4_3 C5_3 N1_3 122.4(5) . . ?
C4_3 C5_3 C6_3 126.3(7) . . ?
N1_3 C5_3 C6_3 111.4(6) . . ?
C11_3 C6_3 C7_3 119.9(5) . . ?
C11_3 C6_3 C5_3 117.5(6) . . ?
C7_3 C6_3 C5_3 122.5(7) . . ?
C6_3 C7_3 C8_3 121.7(6) . . ?
C6_3 C7_3 H7_3 119.1 . . ?
C8_3 C7_3 H7_3 119.1 . . ?
C7_3 C8_3 C9_3 116.1(5) . . ?
C7_3 C8_3 C18_3 123.2(4) . . ?
C9_3 C8_3 C18_3 120.6(4) . . ?
C10_3 C9_3 C8_3 120.2(6) . . ?
C10_3 C9_3 H9_3 119.9 . . ?
C8_3 C9_3 H9_3 119.9 . . ?
C11_3 C10_3 C9_3 120.6(6) . . ?
C11_3 C10_3 H10_3 119.7 . . ?
C9_3 C10_3 H10_3 119.7 . . ?
C6_3 C11_3 C10_3 121.3(6) . . ?
C6_3 C11_3 Pd3 112.7(4) . . ?
C10_3 C11_3 Pd3 126.0(5) . . ?
C13_3 C12_3 C17_3 119.83(9) . . ?
C13_3 C12_3 C3_3 119.8(2) . . ?
C17_3 C12_3 C3_3 120.2(2) . . ?
C14_3 C13_3 C12_3 120.03(9) . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C15_3 C14_3 C13_3 120.01(9) . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C14_3 C15_3 C16_3 119.94(9) . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C15_3 C16_3 C17_3 119.97(9) . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C12_3 120.06(9) . . ?
C16_3 C17_3 H17_3 120.0 . . ?
C12_3 C17_3 H17_3 120.0 . . ?
C19_3 C18_3 C23_3 119.82(8) . . ?
C19_3 C18_3 C8_3 119.7(2) . . ?
C23_3 C18_3 C8_3 120.2(2) . . ?
C20_3 C19_3 C18_3 120.04(10) . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C21_3 119.93(10) . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C21_3 C20_3 H20_3 120.0 . . ?
C22_3 C21_3 C20_3 119.88(10) . . ?
C22_3 C21_3 H21_3 120.1 . . ?
C20_3 C21_3 H21_3 120.1 . . ?
C23_3 C22_3 C21_3 119.95(10) . . ?
C23_3 C22_3 H22_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C22_3 C23_3 C18_3 119.98(10) . . ?
C22_3 C23_3 H23_3 120.0 . . ?
C18_3 C23_3 H23_3 120.0 . . ?
C1_4 N1_4 C5_4 114.4(5) . . ?
C1_4 N1_4 Pd4 128.6(5) . . ?
C5_4 N1_4 Pd4 116.7(4) . . ?
N1_4 C1_4 C2_4 122.4(6) . . ?
N1_4 C1_4 H1_4 118.8 . . ?
C2_4 C1_4 H1_4 118.8 . . ?
C3_4 C2_4 C1_4 122.9(6) . . ?
C3_4 C2_4 H2_4 118.6 . . ?
C1_4 C2_4 H2_4 118.6 . . ?
C2_4 C3_4 C4_4 116.8(5) . . ?
C2_4 C3_4 C12_4 123.8(4) . . ?
C4_4 C3_4 C12_4 119.3(5) . . ?
C5_4 C4_4 C3_4 121.0(5) . . ?
C5_4 C4_4 H4_4 119.5 . . ?
C3_4 C4_4 H4_4 119.5 . . ?
C4_4 C5_4 N1_4 122.3(5) . . ?
C4_4 C5_4 C6_4 126.3(7) . . ?
N1_4 C5_4 C6_4 111.4(6) . . ?
C11_4 C6_4 C7_4 119.9(5) . . ?
C11_4 C6_4 C5_4 117.5(6) . . ?
C7_4 C6_4 C5_4 122.6(7) . . ?
C6_4 C7_4 C8_4 121.7(6) . . ?
C6_4 C7_4 H7_4 119.1 . . ?
C8_4 C7_4 H7_4 119.1 . . ?
C7_4 C8_4 C9_4 116.2(5) . . ?
C7_4 C8_4 C18_4 123.3(4) . . ?
C9_4 C8_4 C18_4 120.5(4) . . ?
C10_4 C9_4 C8_4 120.2(6) . . ?
C10_4 C9_4 H9_4 119.9 . . ?
C8_4 C9_4 H9_4 119.9 . . ?
C11_4 C10_4 C9_4 120.6(6) . . ?
C11_4 C10_4 H10_4 119.7 . . ?
C9_4 C10_4 H10_4 119.7 . . ?
C6_4 C11_4 C10_4 121.3(6) . . ?
C6_4 C11_4 Pd4 112.9(4) . . ?
C10_4 C11_4 Pd4 125.5(5) . . ?
C13_4 C12_4 C17_4 119.90(8) . . ?
C13_4 C12_4 C3_4 119.8(2) . . ?
C17_4 C12_4 C3_4 120.3(2) . . ?
C14_4 C13_4 C12_4 120.03(9) . . ?
C14_4 C13_4 H13_4 120.0 . . ?
C12_4 C13_4 H13_4 120.0 . . ?
C15_4 C14_4 C13_4 120.00(9) . . ?
C15_4 C14_4 H14_4 120.0 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C14_4 C15_4 C16_4 119.93(9) . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C17_4 C16_4 C15_4 119.97(9) . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C16_4 C17_4 C12_4 120.07(9) . . ?
C16_4 C17_4 H17_4 120.0 . . ?
C12_4 C17_4 H17_4 120.0 . . ?
C19_4 C18_4 C23_4 119.87(8) . . ?
C19_4 C18_4 C8_4 119.8(2) . . ?
C23_4 C18_4 C8_4 120.2(2) . . ?
C20_4 C19_4 C18_4 120.03(9) . . ?
C20_4 C19_4 H19_4 120.0 . . ?
C18_4 C19_4 H19_4 120.0 . . ?
C21_4 C20_4 C19_4 119.97(9) . . ?
C21_4 C20_4 H20_4 120.0 . . ?
C19_4 C20_4 H20_4 120.0 . . ?
C22_4 C21_4 C20_4 119.96(9) . . ?
C22_4 C21_4 H21_4 120.0 . . ?
C20_4 C21_4 H21_4 120.0 . . ?
C21_4 C22_4 C23_4 120.01(9) . . ?
C21_4 C22_4 H22_4 120.0 . . ?
C23_4 C22_4 H22_4 120.0 . . ?
C22_4 C23_4 C18_4 120.00(9) . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C18_4 C23_4 H23_4 120.0 . . ?
C24_5 N2_5 N3_5 108.4(2) . . ?
C24_5 N2_5 Pd1 133.7(5) . . ?
N3_5 N2_5 Pd1 117.9(5) . . ?
C26_5 N3_5 N2_5 107.6(2) . . ?
C26_5 N3_5 Pd2 130.3(5) . . ?
N2_5 N3_5 Pd2 121.7(5) . . ?
N2_5 C24_5 C25_5 109.3(3) . . ?
N2_5 C24_5 H24_5 125.4 . . ?
C25_5 C24_5 H24_5 125.4 . . ?
C24_5 C25_5 C26_5 104.5(3) . . ?
C24_5 C25_5 H25_5 127.8 . . ?
C26_5 C25_5 H25_5 127.8 . . ?
N3_5 C26_5 C25_5 110.0(3) . . ?
N3_5 C26_5 H26_5 125.0 . . ?
C25_5 C26_5 H26_5 125.0 . . ?
C24_6 N2_6 N3_6 108.3(2) . . ?
C24_6 N2_6 Pd1 129.3(5) . . ?
N3_6 N2_6 Pd1 122.2(5) . . ?
C26_6 N3_6 N2_6 107.6(2) . . ?
C26_6 N3_6 Pd2 135.1(5) . . ?
N2_6 N3_6 Pd2 117.2(5) . . ?
N2_6 C24_6 C25_6 109.2(3) . . ?
N2_6 C24_6 H24_6 125.4 . . ?
C25_6 C24_6 H24_6 125.4 . . ?
C24_6 C25_6 C26_6 104.5(3) . . ?
C24_6 C25_6 H25_6 127.8 . . ?
C26_6 C25_6 H25_6 127.8 . . ?
N3_6 C26_6 C25_6 110.0(3) . . ?
N3_6 C26_6 H26_6 125.0 . . ?
C25_6 C26_6 H26_6 125.0 . . ?
C24_7 N2_7 N3_7 108.4(2) . . ?
C24_7 N2_7 Pd3 136.1(5) . . ?
N3_7 N2_7 Pd3 115.4(5) . . ?
C26_7 N3_7 N2_7 107.6(2) . . ?
C26_7 N3_7 Pd4 127.8(5) . . ?
N2_7 N3_7 Pd4 124.6(5) . . ?
N2_7 C24_7 C25_7 109.3(3) . . ?
N2_7 C24_7 H24_7 125.4 . . ?
C25_7 C24_7 H24_7 125.4 . . ?
C24_7 C25_7 C26_7 104.5(3) . . ?
C24_7 C25_7 H25_7 127.8 . . ?
C26_7 C25_7 H25_7 127.8 . . ?
N3_7 C26_7 C25_7 110.0(3) . . ?
N3_7 C26_7 H26_7 125.0 . . ?
C25_7 C26_7 H26_7 125.0 . . ?
C24_8 N2_8 N3_8 108.3(2) . . ?
C24_8 N2_8 Pd3 132.0(5) . . ?
N3_8 N2_8 Pd3 119.2(5) . . ?
C26_8 N3_8 N2_8 107.6(2) . . ?
C26_8 N3_8 Pd4 132.3(5) . . ?
N2_8 N3_8 Pd4 120.0(5) . . ?
N2_8 C24_8 C25_8 109.2(3) . . ?
N2_8 C24_8 H24_8 125.4 . . ?
C25_8 C24_8 H24_8 125.4 . . ?
C24_8 C25_8 C26_8 104.5(3) . . ?
C24_8 C25_8 H25_8 127.8 . . ?
C26_8 C25_8 H25_8 127.8 . . ?
N3_8 C26_8 C25_8 110.0(3) . . ?
N3_8 C26_8 H26_8 125.0 . . ?
C25_8 C26_8 H26_8 125.0 . . ?
Cl2 C27 Cl1 109.5(10) . . ?
Cl2 C27 H27A 109.8 . . ?
Cl1 C27 H27A 109.8 . . ?
Cl2 C27 H27B 109.8 . . ?
Cl1 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
Cl4 C28 Cl3 115.1(8) . . ?
Cl4 C28 H28A 108.5 . . ?
Cl3 C28 H28A 108.5 . . ?
Cl4 C28 H28B 108.5 . . ?
Cl3 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
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_1 1.984(6) . ?
Pd1 C11_1 2.045(7) . ?
Pd1 N2_5 2.049(7) . ?
Pd1 N2_6 2.049(7) . ?
Pd2 N1_2 1.978(7) . ?
Pd2 C11_2 2.052(7) . ?
Pd2 N3_5 2.061(6) . ?
Pd2 N3_6 2.081(6) . ?
Pd3 N1_3 1.969(6) . ?
Pd3 C11_3 2.033(7) . ?
Pd3 N2_7 2.058(6) . ?
Pd3 N2_8 2.078(6) . ?
Pd4 N1_4 1.967(6) . ?
Pd4 C11_4 2.032(7) . ?
Pd4 N3_7 2.051(6) . ?
Pd4 N3_8 2.067(6) . ?
N1_1 C1_1 1.381(7) . ?
N1_1 C5_1 1.402(8) . ?
C1_1 C2_1 1.389(9) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.326(8) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.398(7) . ?
C3_1 C12_1 1.485(6) . ?
C4_1 C5_1 1.382(8) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.470(3) . ?
C6_1 C11_1 1.357(8) . ?
C6_1 C7_1 1.375(8) . ?
C7_1 C8_1 1.400(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.439(8) . ?
C8_1 C18_1 1.490(6) . ?
C9_1 C10_1 1.372(9) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.358(7) . ?
C10_1 H10_1 0.9500 . ?
C12_1 C13_1 1.3900(7) . ?
C12_1 C17_1 1.3901(7) . ?
C13_1 C14_1 1.3901(7) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3899(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.3900(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.3899(7) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.3900(7) . ?
C18_1 C23_1 1.3902(7) . ?
C19_1 C20_1 1.3899(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.3899(7) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.3898(7) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.3898(7) . ?
C22_1 H22_1 0.9500 . ?
C23_1 H23_1 0.9500 . ?
N1_2 C1_2 1.381(7) . ?
N1_2 C5_2 1.402(8) . ?
C1_2 C2_2 1.389(9) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.326(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.398(7) . ?
C3_2 C12_2 1.485(6) . ?
C4_2 C5_2 1.382(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.470(3) . ?
C6_2 C11_2 1.357(8) . ?
C6_2 C7_2 1.375(8) . ?
C7_2 C8_2 1.400(7) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.439(8) . ?
C8_2 C18_2 1.490(6) . ?
C9_2 C10_2 1.372(9) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.358(7) . ?
C10_2 H10_2 0.9500 . ?
C12_2 C13_2 1.3900 . ?
C12_2 C17_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.3900 . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.3900 . ?
C18_2 C23_2 1.3900 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.3900 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.3900 . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.3900 . ?
C22_2 H22_2 0.9500 . ?
C23_2 H23_2 0.9500 . ?
N1_3 C1_3 1.381(7) . ?
N1_3 C5_3 1.402(8) . ?
C1_3 C2_3 1.389(9) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.326(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.398(7) . ?
C3_3 C12_3 1.485(6) . ?
C4_3 C5_3 1.382(8) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.470(3) . ?
C6_3 C11_3 1.357(8) . ?
C6_3 C7_3 1.375(8) . ?
C7_3 C8_3 1.400(7) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.439(8) . ?
C8_3 C18_3 1.490(6) . ?
C9_3 C10_3 1.373(9) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.358(7) . ?
C10_3 H10_3 0.9500 . ?
C12_3 C13_3 1.3901(7) . ?
C12_3 C17_3 1.3902(7) . ?
C13_3 C14_3 1.3899(7) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.3898(7) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.3899(7) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.3899(7) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.3902(7) . ?
C18_3 C23_3 1.3903(7) . ?
C19_3 C20_3 1.3899(7) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.3901(7) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.3900(7) . ?
C21_3 H21_3 0.9500 . ?
C22_3 C23_3 1.3900(7) . ?
C22_3 H22_3 0.9500 . ?
C23_3 H23_3 0.9500 . ?
N1_4 C1_4 1.381(7) . ?
N1_4 C5_4 1.402(8) . ?
C1_4 C2_4 1.389(9) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.326(8) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.398(7) . ?
C3_4 C12_4 1.485(6) . ?
C4_4 C5_4 1.382(8) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.470(3) . ?
C6_4 C11_4 1.357(8) . ?
C6_4 C7_4 1.375(8) . ?
C7_4 C8_4 1.400(7) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.439(8) . ?
C8_4 C18_4 1.490(6) . ?
C9_4 C10_4 1.372(9) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.358(7) . ?
C10_4 H10_4 0.9500 . ?
C12_4 C13_4 1.3900(7) . ?
C12_4 C17_4 1.3900(7) . ?
C13_4 C14_4 1.3899(7) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.3899(7) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.3899(7) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.3899(7) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.3900(7) . ?
C18_4 C23_4 1.3903(7) . ?
C19_4 C20_4 1.3899(7) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.3899(7) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.3898(7) . ?
C21_4 H21_4 0.9500 . ?
C22_4 C23_4 1.3898(7) . ?
C22_4 H22_4 0.9500 . ?
C23_4 H23_4 0.9500 . ?
N2_5 C24_5 1.341(3) . ?
N2_5 N3_5 1.346(3) . ?
N3_5 C26_5 1.334(4) . ?
C24_5 C25_5 1.372(4) . ?
C24_5 H24_5 0.9500 . ?
C25_5 C26_5 1.375(4) . ?
C25_5 H25_5 0.9500 . ?
C26_5 H26_5 0.9500 . ?
N2_6 C24_6 1.341(3) . ?
N2_6 N3_6 1.346(3) . ?
N3_6 C26_6 1.334(4) . ?
C24_6 C25_6 1.372(4) . ?
C24_6 H24_6 0.9500 . ?
C25_6 C26_6 1.376(4) . ?
C25_6 H25_6 0.9500 . ?
C26_6 H26_6 0.9500 . ?
N2_7 C24_7 1.341(3) . ?
N2_7 N3_7 1.346(3) . ?
N3_7 C26_7 1.334(4) . ?
C24_7 C25_7 1.372(4) . ?
C24_7 H24_7 0.9500 . ?
C25_7 C26_7 1.375(4) . ?
C25_7 H25_7 0.9500 . ?
C26_7 H26_7 0.9500 . ?
N2_8 C24_8 1.341(4) . ?
N2_8 N3_8 1.346(3) . ?
N3_8 C26_8 1.334(4) . ?
C24_8 C25_8 1.372(4) . ?
C24_8 H24_8 0.9500 . ?
C25_8 C26_8 1.375(4) . ?
C25_8 H25_8 0.9500 . ?
C26_8 H26_8 0.9500 . ?
Cl1 C27 1.84(2) . ?
Cl2 C27 1.729(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cl3 C28 1.779(13) . ?
Cl4 C28 1.634(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
