#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:42:20 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305305 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135402.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_7135402
loop_
_publ_author_name
'Fan, Weixue'
'Liu, Hua-Chao'
'Zhang, Yi'
'Zhang, Qizheng'
'Guo, Xiaoyu'
'Miao, Jingsheng'
'Yang, Chuluo'
'Li, Kai'
_publ_section_title
;
 Shortening the intramolecular Pd-Pd distances for photoactive dinuclear
 Pd(II) complexes.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5687
_journal_page_last               5690
_journal_paper_doi               10.1039/d5cc05601b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C44 H28 F4 N8 O2 Pd2'
_chemical_formula_sum            'C44 H28 F4 N8 O2 Pd2'
_chemical_formula_weight         989.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-09-29 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.1420(10)
_cell_angle_beta                 78.4620(10)
_cell_angle_gamma                67.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9051(4)
_cell_length_b                   13.0260(4)
_cell_length_c                   16.5638(5)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.696
_cell_volume                     2115.50(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.126
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9368.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0261
_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)+(0.0217P)²+2.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8667
_reflns_number_total             9702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05601b2.cif
_cod_data_source_block           mo_230606_dpd_7_0602_0m
_cod_depositor_comments
'Adding full bibliography for 7135400--7135402.cif.'
_cod_database_code               7135402
_shelx_shelxl_version_number     2019/2
_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_max   0.890
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C31(H31),
  C33(H33), C35(H35), C36(H36), C37(H37), C41(H41), C43(H43)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.24732(2) 0.19936(2) 0.23055(2) 0.01863(4) Uani 1 1 d . . . . .
Pd2 Pd 0.50943(2) 0.19067(2) 0.21716(2) 0.01801(4) Uani 1 1 d . . . . .
F1 F 0.02818(17) 0.57586(12) 0.03557(9) 0.0450(4) Uani 1 1 d . . . . .
F2 F -0.00277(18) 0.61047(12) 0.31449(10) 0.0537(5) Uani 1 1 d . . . . .
F3 F 0.59150(17) 0.07807(12) 0.53427(9) 0.0451(4) Uani 1 1 d . . . . .
F4 F 0.42533(18) 0.45760(12) 0.44536(9) 0.0489(4) Uani 1 1 d . . . . .
O1 O 0.45317(18) -0.21015(13) 0.29959(11) 0.0345(4) Uani 1 1 d . . . . .
O2 O 0.54479(17) 0.12015(14) -0.07506(9) 0.0310(4) Uani 1 1 d . . . . .
N1 N 0.34837(18) 0.02773(14) 0.27331(11) 0.0232(4) Uani 1 1 d . . . . .
N2 N 0.57229(18) 0.02054(14) 0.24274(10) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.49971(17) 0.18085(14) 0.09014(10) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.29005(17) 0.15952(14) 0.11001(10) 0.0205(3) Uani 1 1 d . . . . .
N5 N 0.19623(17) 0.25608(15) 0.34514(11) 0.0228(4) Uani 1 1 d . . . . .
N6 N 0.0984(2) 0.42125(17) 0.41630(12) 0.0374(5) Uani 1 1 d . . . . .
N7 N 0.44769(17) 0.35963(14) 0.20749(11) 0.0224(4) Uani 1 1 d . . . . .
N8 N 0.3832(2) 0.51686(16) 0.28399(13) 0.0398(5) Uani 1 1 d . . . . .
C1 C 0.1282(3) 0.0207(2) 0.33538(15) 0.0344(5) Uani 1 1 d . . . . .
H1 H 0.089587 0.100117 0.329878 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0463(3) -0.0399(2) 0.36947(17) 0.0436(6) Uani 1 1 d . . . . .
H2 H -0.047252 -0.001420 0.386706 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1003(3) -0.1553(2) 0.37830(18) 0.0471(7) Uani 1 1 d . . . . .
H3 H 0.043751 -0.196232 0.399893 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2370(3) -0.2108(2) 0.35555(16) 0.0390(6) Uani 1 1 d . . . . .
H4 H 0.275638 -0.290117 0.363045 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3172(3) -0.15021(19) 0.32185(14) 0.0300(5) Uani 1 1 d . . . . .
C6 C 0.2657(2) -0.03336(18) 0.30929(13) 0.0265(5) Uani 1 1 d . . . . .
C7 C 0.4826(2) -0.03108(17) 0.26631(12) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.5359(2) -0.14989(17) 0.28531(13) 0.0262(5) Uani 1 1 d . . . . .
C9 C 0.6692(3) -0.20714(18) 0.28880(14) 0.0333(5) Uani 1 1 d . . . . .
H9 H 0.701852 -0.285004 0.305347 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7576(2) -0.14949(19) 0.26758(14) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.850990 -0.187703 0.270312 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7084(2) -0.03809(18) 0.24300(13) 0.0254(4) Uani 1 1 d . . . . .
C12 C 0.8016(2) 0.0240(2) 0.21457(16) 0.0324(5) Uani 1 1 d . . . . .
H12A H 0.800798 0.048373 0.155619 0.049 Uiso 1 1 calc R U . . .
H12B H 0.893225 -0.025309 0.223316 0.049 Uiso 1 1 calc R U . . .
H12C H 0.771839 0.089434 0.246165 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7039(2) 0.22410(18) 0.05061(14) 0.0268(5) Uani 1 1 d . . . . .
H13 H 0.689637 0.250601 0.103322 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8178(2) 0.2238(2) -0.00595(15) 0.0322(5) Uani 1 1 d . . . . .
H14 H 0.879852 0.249948 0.008671 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8407(2) 0.18574(19) -0.08292(15) 0.0323(5) Uani 1 1 d . . . . .
H15 H 0.920181 0.182515 -0.120403 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7471(2) 0.15237(18) -0.10503(14) 0.0297(5) Uani 1 1 d . . . . .
H16 H 0.760558 0.128218 -0.158486 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6338(2) 0.15425(17) -0.04903(13) 0.0254(4) Uani 1 1 d . . . . .
C18 C 0.6108(2) 0.18643(17) 0.03142(13) 0.0230(4) Uani 1 1 d . . . . .
C19 C 0.4065(2) 0.15719(16) 0.06095(12) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.4258(2) 0.13119(18) -0.02244(13) 0.0246(4) Uani 1 1 d . . . . .
C21 C 0.3293(2) 0.11376(19) -0.05273(14) 0.0298(5) Uani 1 1 d . . . . .
H21 H 0.342727 0.098903 -0.108873 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2107(2) 0.11787(19) -0.00080(14) 0.0290(5) Uani 1 1 d . . . . .
H22 H 0.142291 0.105808 -0.021131 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1932(2) 0.13944(17) 0.07990(13) 0.0239(4) Uani 1 1 d . . . . .
C24 C 0.0696(2) 0.1408(2) 0.13856(15) 0.0315(5) Uani 1 1 d . . . . .
H24A H 0.095009 0.084627 0.185113 0.047 Uiso 1 1 calc R U . . .
H24B H 0.010328 0.123573 0.109934 0.047 Uiso 1 1 calc R U . . .
H24C H 0.022129 0.215024 0.159162 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2283(2) 0.19425(19) 0.41575(13) 0.0264(5) Uani 1 1 d . . . . .
H25 H 0.274191 0.115550 0.415231 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1957(2) 0.2431(2) 0.48913(14) 0.0323(5) Uani 1 1 d . . . . .
H26 H 0.217478 0.199692 0.539546 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1304(3) 0.3572(2) 0.48623(15) 0.0398(6) Uani 1 1 d . . . . .
H27 H 0.106846 0.392530 0.536212 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1326(2) 0.36861(18) 0.34759(13) 0.0264(5) Uani 1 1 d . . . . .
C29 C 0.1041(2) 0.42792(18) 0.26668(13) 0.0258(4) Uani 1 1 d . . . . .
C30 C 0.1473(2) 0.36018(17) 0.19966(13) 0.0229(4) Uani 1 1 d . . . . .
C31 C 0.1204(2) 0.41070(18) 0.12119(14) 0.0260(4) Uani 1 1 d . . . . .
H31 H 0.147449 0.367063 0.075228 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0537(2) 0.52536(19) 0.11149(15) 0.0314(5) Uani 1 1 d . . . . .
C33 C 0.0110(2) 0.59385(19) 0.17526(16) 0.0349(5) Uani 1 1 d . . . . .
H33 H -0.035206 0.672370 0.166576 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0385(2) 0.54288(19) 0.25188(15) 0.0336(5) Uani 1 1 d . . . . .
C35 C 0.4142(2) 0.42701(18) 0.13894(14) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.424413 0.395317 0.088900 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3653(3) 0.5413(2) 0.14033(16) 0.0382(6) Uani 1 1 d . . . . .
H36 H 0.342298 0.589784 0.092065 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3512(3) 0.5821(2) 0.21459(17) 0.0476(7) Uani 1 1 d . . . . .
H37 H 0.316818 0.660904 0.216919 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4318(2) 0.40726(17) 0.27815(13) 0.0249(4) Uani 1 1 d . . . . .
C39 C 0.4719(2) 0.32508(17) 0.34855(13) 0.0236(4) Uani 1 1 d . . . . .
C40 C 0.5176(2) 0.21154(17) 0.33206(12) 0.0206(4) Uani 1 1 d . . . . .
C41 C 0.5583(2) 0.12866(18) 0.39602(13) 0.0251(4) Uani 1 1 d . . . . .
H41 H 0.589565 0.051822 0.386698 0.030 Uiso 1 1 calc R U . . .
C42 C 0.5526(2) 0.15991(19) 0.47288(13) 0.0291(5) Uani 1 1 d . . . . .
C43 C 0.5089(2) 0.2690(2) 0.49131(14) 0.0313(5) Uani 1 1 d . . . . .
H43 H 0.506255 0.287623 0.545057 0.038 Uiso 1 1 calc R U . . .
C44 C 0.4692(2) 0.35010(19) 0.42758(14) 0.0292(5) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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 Pd2 79.14(5) . . ?
N4 Pd1 Pd2 88.75(5) . . ?
N4 Pd1 N1 91.46(7) . . ?
N5 Pd1 Pd2 92.00(5) . . ?
N5 Pd1 N1 94.61(7) . . ?
N5 Pd1 N4 173.91(7) . . ?
C30 Pd1 Pd2 102.18(6) . . ?
C30 Pd1 N1 175.72(8) . . ?
C30 Pd1 N4 92.63(8) . . ?
C30 Pd1 N5 81.30(8) . . ?
N2 Pd2 Pd1 88.97(5) . . ?
N2 Pd2 N3 92.74(6) . . ?
N3 Pd2 Pd1 79.25(5) . . ?
N7 Pd2 Pd1 92.13(5) . . ?
N7 Pd2 N2 172.60(7) . . ?
N7 Pd2 N3 94.65(7) . . ?
C40 Pd2 Pd1 101.94(6) . . ?
C40 Pd2 N2 91.44(7) . . ?
C40 Pd2 N3 175.67(7) . . ?
C40 Pd2 N7 81.18(8) . . ?
C8 O1 C5 116.14(17) . . ?
C17 O2 C20 117.11(17) . . ?
C6 N1 Pd1 116.65(14) . . ?
C7 N1 Pd1 127.71(14) . . ?
C7 N1 C6 115.55(18) . . ?
C7 N2 Pd2 121.26(13) . . ?
C7 N2 C11 121.08(18) . . ?
C11 N2 Pd2 117.36(14) . . ?
C18 N3 Pd2 116.38(13) . . ?
C19 N3 Pd2 127.33(14) . . ?
C19 N3 C18 115.83(17) . . ?
C19 N4 Pd1 121.53(14) . . ?
C19 N4 C23 121.11(17) . . ?
C23 N4 Pd1 117.32(14) . . ?
C25 N5 Pd1 126.07(15) . . ?
C25 N5 C28 118.17(18) . . ?
C28 N5 Pd1 115.56(14) . . ?
C28 N6 C27 116.6(2) . . ?
C35 N7 Pd2 125.38(15) . . ?
C35 N7 C38 118.34(18) . . ?
C38 N7 Pd2 116.16(14) . . ?
C38 N8 C37 116.5(2) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C6 C1 C2 121.1(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
O1 C5 C6 120.3(2) . . ?
C4 C5 O1 117.1(2) . . ?
C4 C5 C6 122.7(2) . . ?
C1 C6 N1 121.2(2) . . ?
C1 C6 C5 116.6(2) . . ?
C5 C6 N1 122.2(2) . . ?
N1 C7 N2 121.22(18) . . ?
N1 C7 C8 121.5(2) . . ?
N2 C7 C8 117.22(19) . . ?
O1 C8 C7 120.7(2) . . ?
C9 C8 O1 117.7(2) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C12 118.06(19) . . ?
C10 C11 N2 121.4(2) . . ?
C10 C11 C12 120.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13 119.3 . . ?
C18 C13 H13 119.3 . . ?
C18 C13 C14 121.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
O2 C17 C16 116.7(2) . . ?
O2 C17 C18 120.84(19) . . ?
C16 C17 C18 122.4(2) . . ?
C13 C18 N3 121.48(19) . . ?
C13 C18 C17 116.4(2) . . ?
C17 C18 N3 122.12(19) . . ?
N3 C19 C20 121.68(19) . . ?
N4 C19 N3 120.87(18) . . ?
N4 C19 C20 117.44(19) . . ?
O2 C20 C19 121.23(19) . . ?
C21 C20 O2 117.22(19) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
N4 C23 C24 117.66(19) . . ?
C22 C23 N4 121.1(2) . . ?
C22 C23 C24 121.3(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25 119.5 . . ?
N5 C25 C26 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.1(2) . . ?
C27 C26 H26 121.4 . . ?
N6 C27 C26 123.2(2) . . ?
N6 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N5 C28 C29 113.46(18) . . ?
N6 C28 N5 124.0(2) . . ?
N6 C28 C29 122.6(2) . . ?
C30 C29 C28 115.74(19) . . ?
C34 C29 C28 125.3(2) . . ?
C34 C29 C30 118.9(2) . . ?
C29 C30 Pd1 113.68(15) . . ?
C31 C30 Pd1 127.45(16) . . ?
C31 C30 C29 118.84(19) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.9(2) . . ?
C32 C31 H31 120.6 . . ?
F1 C32 C31 119.6(2) . . ?
F1 C32 C33 116.6(2) . . ?
C33 C32 C31 123.8(2) . . ?
C32 C33 H33 121.7 . . ?
C34 C33 C32 116.6(2) . . ?
C34 C33 H33 121.7 . . ?
F2 C34 C29 120.5(2) . . ?
F2 C34 C33 116.5(2) . . ?
C33 C34 C29 123.0(2) . . ?
N7 C35 H35 119.6 . . ?
N7 C35 C36 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 121.5 . . ?
C37 C36 C35 116.9(2) . . ?
C37 C36 H36 121.5 . . ?
N8 C37 C36 123.6(2) . . ?
N8 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
N7 C38 C39 113.16(18) . . ?
N8 C38 N7 123.9(2) . . ?
N8 C38 C39 122.9(2) . . ?
C40 C39 C38 115.51(18) . . ?
C44 C39 C38 125.5(2) . . ?
C44 C39 C40 118.99(19) . . ?
C39 C40 Pd2 113.79(14) . . ?
C41 C40 Pd2 127.48(16) . . ?
C41 C40 C39 118.69(19) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(2) . . ?
C42 C41 H41 120.5 . . ?
F3 C42 C41 118.0(2) . . ?
F3 C42 C43 117.9(2) . . ?
C43 C42 C41 124.0(2) . . ?
C42 C43 H43 121.8 . . ?
C42 C43 C44 116.4(2) . . ?
C44 C43 H43 121.8 . . ?
F4 C44 C39 120.4(2) . . ?
F4 C44 C43 116.7(2) . . ?
C43 C44 C39 122.9(2) . . ?
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 Pd2 2.7810(2) . ?
Pd1 N1 2.1490(17) . ?
Pd1 N4 2.0570(16) . ?
Pd1 N5 2.0364(17) . ?
Pd1 C30 1.988(2) . ?
Pd2 N2 2.0503(17) . ?
Pd2 N3 2.1533(17) . ?
Pd2 N7 2.0254(17) . ?
Pd2 C40 1.988(2) . ?
F1 C32 1.354(3) . ?
F2 C34 1.356(3) . ?
F3 C42 1.355(2) . ?
F4 C44 1.351(3) . ?
O1 C5 1.383(3) . ?
O1 C8 1.377(3) . ?
O2 C17 1.374(3) . ?
O2 C20 1.381(3) . ?
N1 C6 1.414(3) . ?
N1 C7 1.352(3) . ?
N2 C7 1.357(3) . ?
N2 C11 1.380(3) . ?
N3 C18 1.412(3) . ?
N3 C19 1.359(3) . ?
N4 C19 1.356(3) . ?
N4 C23 1.378(3) . ?
N5 C25 1.339(3) . ?
N5 C28 1.359(3) . ?
N6 C27 1.340(3) . ?
N6 C28 1.333(3) . ?
N7 C35 1.342(3) . ?
N7 C38 1.358(3) . ?
N8 C37 1.339(3) . ?
N8 C38 1.327(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.397(3) . ?
C1 C6 1.393(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 C6 1.399(3) . ?
C7 C8 1.433(3) . ?
C8 C9 1.359(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(3) . ?
C11 C12 1.496(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.398(3) . ?
C13 C18 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 C18 1.404(3) . ?
C19 C20 1.428(3) . ?
C20 C21 1.357(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(3) . ?
C23 C24 1.491(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.377(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.466(3) . ?
C29 C30 1.415(3) . ?
C29 C34 1.392(3) . ?
C30 C31 1.395(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C32 C33 1.378(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.467(3) . ?
C39 C40 1.416(3) . ?
C39 C44 1.389(3) . ?
C40 C41 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(3) . ?
C42 C43 1.374(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(3) . ?
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
Pd1 N1 C6 C1 -16.3(3) . . . . ?
Pd1 N1 C6 C5 164.79(16) . . . . ?
Pd1 N1 C7 N2 12.1(3) . . . . ?
Pd1 N1 C7 C8 -169.46(15) . . . . ?
Pd1 N4 C19 N3 0.3(3) . . . . ?
Pd1 N4 C19 C20 -178.56(14) . . . . ?
Pd1 N4 C23 C22 176.73(16) . . . . ?
Pd1 N4 C23 C24 -4.0(2) . . . . ?
Pd1 N5 C25 C26 175.68(17) . . . . ?
Pd1 N5 C28 N6 -176.11(19) . . . . ?
Pd1 N5 C28 C29 4.1(2) . . . . ?
Pd1 C30 C31 C32 -177.26(17) . . . . ?
Pd2 N2 C7 N1 0.4(3) . . . . ?
Pd2 N2 C7 C8 -178.14(14) . . . . ?
Pd2 N2 C11 C10 173.18(16) . . . . ?
Pd2 N2 C11 C12 -7.4(2) . . . . ?
Pd2 N3 C18 C13 -15.7(2) . . . . ?
Pd2 N3 C18 C17 164.14(15) . . . . ?
Pd2 N3 C19 N4 14.0(3) . . . . ?
Pd2 N3 C19 C20 -167.23(14) . . . . ?
Pd2 N7 C35 C36 175.82(18) . . . . ?
Pd2 N7 C38 N8 -175.12(19) . . . . ?
Pd2 N7 C38 C39 3.9(2) . . . . ?
Pd2 C40 C41 C42 -177.70(17) . . . . ?
F1 C32 C33 C34 -179.1(2) . . . . ?
F3 C42 C43 C44 -179.5(2) . . . . ?
O1 C5 C6 N1 0.6(3) . . . . ?
O1 C5 C6 C1 -178.4(2) . . . . ?
O1 C8 C9 C10 174.6(2) . . . . ?
O2 C17 C18 N3 2.8(3) . . . . ?
O2 C17 C18 C13 -177.36(19) . . . . ?
O2 C20 C21 C22 176.5(2) . . . . ?
N1 C7 C8 O1 9.6(3) . . . . ?
N1 C7 C8 C9 -171.3(2) . . . . ?
N2 C7 C8 O1 -171.84(18) . . . . ?
N2 C7 C8 C9 7.3(3) . . . . ?
N3 C19 C20 O2 5.3(3) . . . . ?
N3 C19 C20 C21 -176.3(2) . . . . ?
N4 C19 C20 O2 -175.90(18) . . . . ?
N4 C19 C20 C21 2.6(3) . . . . ?
N5 C25 C26 C27 -0.5(4) . . . . ?
N5 C28 C29 C30 -0.5(3) . . . . ?
N5 C28 C29 C34 179.1(2) . . . . ?
N6 C28 C29 C30 179.7(2) . . . . ?
N6 C28 C29 C34 -0.7(4) . . . . ?
N7 C35 C36 C37 -0.8(4) . . . . ?
N7 C38 C39 C40 -1.0(3) . . . . ?
N7 C38 C39 C44 178.5(2) . . . . ?
N8 C38 C39 C40 178.0(2) . . . . ?
N8 C38 C39 C44 -2.5(4) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C2 C1 C6 N1 178.8(2) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 O1 -179.5(2) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 N1 -178.8(2) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C5 O1 C8 C7 -20.9(3) . . . . ?
C5 O1 C8 C9 160.0(2) . . . . ?
C6 N1 C7 N2 -171.50(18) . . . . ?
C6 N1 C7 C8 7.0(3) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C7 N1 C6 C1 166.9(2) . . . . ?
C7 N1 C6 C5 -12.0(3) . . . . ?
C7 N2 C11 C10 -0.6(3) . . . . ?
C7 N2 C11 C12 178.78(19) . . . . ?
C7 C8 C9 C10 -4.5(3) . . . . ?
C8 O1 C5 C4 -164.8(2) . . . . ?
C8 O1 C5 C6 15.8(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 N2 3.5(3) . . . . ?
C9 C10 C11 C12 -175.9(2) . . . . ?
C11 N2 C7 N1 173.94(18) . . . . ?
C11 N2 C7 C8 -4.6(3) . . . . ?
C13 C14 C15 C16 2.8(3) . . . . ?
C14 C13 C18 N3 176.4(2) . . . . ?
C14 C13 C18 C17 -3.4(3) . . . . ?
C14 C15 C16 C17 -1.9(3) . . . . ?
C15 C16 C17 O2 179.9(2) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C16 C17 C18 N3 -175.55(19) . . . . ?
C16 C17 C18 C13 4.3(3) . . . . ?
C17 O2 C20 C19 -11.2(3) . . . . ?
C17 O2 C20 C21 170.29(19) . . . . ?
C18 N3 C19 N4 -174.11(17) . . . . ?
C18 N3 C19 C20 4.7(3) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
C19 N3 C18 C13 171.49(19) . . . . ?
C19 N3 C18 C17 -8.7(3) . . . . ?
C19 N4 C23 C22 -0.8(3) . . . . ?
C19 N4 C23 C24 178.50(18) . . . . ?
C19 C20 C21 C22 -2.0(3) . . . . ?
C20 O2 C17 C16 -174.36(19) . . . . ?
C20 O2 C17 C18 7.2(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 N4 1.4(3) . . . . ?
C21 C22 C23 C24 -177.9(2) . . . . ?
C23 N4 C19 N3 177.71(18) . . . . ?
C23 N4 C19 C20 -1.1(3) . . . . ?
C25 N5 C28 N6 -0.9(3) . . . . ?
C25 N5 C28 C29 179.23(19) . . . . ?
C25 C26 C27 N6 -0.2(4) . . . . ?
C27 N6 C28 N5 0.2(4) . . . . ?
C27 N6 C28 C29 -179.9(2) . . . . ?
C28 N5 C25 C26 1.1(3) . . . . ?
C28 N6 C27 C26 0.3(4) . . . . ?
C28 C29 C30 Pd1 -3.4(3) . . . . ?
C28 C29 C30 C31 178.4(2) . . . . ?
C28 C29 C34 F2 1.2(4) . . . . ?
C28 C29 C34 C33 -178.1(2) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C29 C34 F2 -179.2(2) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
C30 C31 C32 F1 179.3(2) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 F2 179.6(2) . . . . ?
C32 C33 C34 C29 -1.0(4) . . . . ?
C34 C29 C30 Pd1 176.98(18) . . . . ?
C34 C29 C30 C31 -1.2(3) . . . . ?
C35 N7 C38 N8 1.0(3) . . . . ?
C35 N7 C38 C39 -179.97(19) . . . . ?
C35 C36 C37 N8 0.5(5) . . . . ?
C37 N8 C38 N7 -1.3(4) . . . . ?
C37 N8 C38 C39 179.8(2) . . . . ?
C38 N7 C35 C36 0.1(3) . . . . ?
C38 N8 C37 C36 0.5(5) . . . . ?
C38 C39 C40 Pd2 -2.4(2) . . . . ?
C38 C39 C40 C41 179.6(2) . . . . ?
C38 C39 C44 F4 0.9(4) . . . . ?
C38 C39 C44 C43 -179.6(2) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C39 C44 F4 -179.6(2) . . . . ?
C40 C39 C44 C43 -0.1(4) . . . . ?
C40 C41 C42 F3 179.4(2) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C42 C43 C44 F4 179.6(2) . . . . ?
C42 C43 C44 C39 0.1(4) . . . . ?
C44 C39 C40 Pd2 178.11(17) . . . . ?
C44 C39 C40 C41 0.1(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.243 0.432 0.274 206.6 55.4 ?
2 0.243 0.568 0.726 206.6 55.6 ?
