#------------------------------------------------------------------------------
#$Date: 2024-08-17 04:49:44 +0300 (Sat, 17 Aug 2024) $
#$Revision: 294161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023237
loop_
_publ_author_name
'Dyakonenko, Viktoriya V.'
'Khomenko, Dmytro M.'
'Doroshchuk, Roman O.'
'Ivanova, Ganna V.'
'Lampeka, Rostyslav D.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-\kN
4)pyridine-\kN]palladium(II) dimethylformamide monosolvate
;
_journal_coeditor_code EX2086
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024007801
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Pd Cl2 (C12 H14 N4)], C3 H7 N O'
_chemical_formula_moiety 'C12 H14 Cl2 N4 Pd, C3 H7 N O'
_chemical_formula_sum 'C15 H21 Cl2 N5 O Pd'
_chemical_formula_weight 464.67
_chemical_name_systematic
'Dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-\kN^4^)pyridine-\kN]palladium(II) dimethylformamide monosolvate'
_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 geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 96.358(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.3964(8)
_cell_length_b 20.2572(16)
_cell_length_c 9.9822(7)
_cell_measurement_reflns_used 6028
_cell_measurement_temperature 296.15
_cell_measurement_theta_max 30.26
_cell_measurement_theta_min 2.29
_cell_volume 1888.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0461
_diffrn_reflns_av_unetI/netI 0.0578
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 13789
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.497
_diffrn_reflns_theta_min 2.011
_diffrn_source_current 35.0
_diffrn_source_power 1.75
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.278
_exptl_absorpt_correction_T_max 0.7460
_exptl_absorpt_correction_T_min 0.5334
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.634
_exptl_crystal_description block
_exptl_crystal_F_000 936
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.638
_refine_diff_density_min -0.938
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.124
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 219
_refine_ls_number_reflns 4304
_refine_ls_number_restraints 30
_refine_ls_restrained_S_all 1.139
_refine_ls_R_factor_all 0.0724
_refine_ls_R_factor_gt 0.0511
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0874
_refine_ls_wR_factor_ref 0.0925
_reflns_number_gt 3345
_reflns_number_total 4304
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ex2086.cif
_cod_data_source_block I
_cod_database_code 2023237
_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 0.629
_shelx_estimated_absorpt_t_max 0.831
_shelx_hkl_file
;
1 0 0 1266.67 28.70
-1 0 0 1324.67 28.80
-1 0 0 1293.47 29.00
2 0 0 571.14 15.40
2 0 0 566.94 15.40
-2 0 0 589.44 15.50
-2 0 0 578.04 15.50
3 0 0 3457.75 79.89
3 0 0 3577.44 80.89
-3 0 0 3745.23 80.39
4 0 0 1080.99 29.40
4 0 0 1099.39 29.60
5 0 0 71.59 6.10
5 0 0 67.59 6.40
-5 0 0 76.19 6.30
6 0 0 69.59 6.60
-6 0 0 71.19 7.00
-7 0 0 524.85 21.10
-8 0 0 20.90 6.70
-9 0 0 60.59 8.40
-9 0 0 54.79 8.30
-10 0 0 168.68 13.30
-10 0 0 160.88 13.30
-11 0 0 85.19 10.70
-11 0 0 82.89 10.80
-12 0 0 18.50 7.00
-12 0 0 22.20 8.20
-13 0 0 28.50 8.20
-13 0 -1 12.90 7.00
-12 0 -1 9.40 6.10
-11 0 -1 -4.10 3.70
-11 0 -1 3.00 4.90
-10 0 -1 -2.00 4.70
-10 0 -1 3.60 4.40
-9 0 -1 1.10 4.30
-8 0 -1 -1.20 3.30
-7 0 -1 -0.40 3.40
7 0 1 0.90 2.80
-6 0 -1 1.00 3.00
6 0 1 0.80 2.50
-5 0 -1 -0.30 2.30
5 0 1 2.40 2.20
5 0 1 0.80 2.20
4 0 1 -0.50 1.40
4 0 1 -1.10 1.40
-3 0 -1 -1.80 1.80
3 0 1 1.50 1.60
3 0 1 0.60 1.50
-2 0 -1 -0.30 1.40
2 0 1 -1.90 0.70
2 0 1 -3.50 1.10
-1 0 -1 -3.60 0.50
-1 0 -1 -3.70 0.70
1 0 1 -3.60 0.60
0 0 -1 -0.20 0.20
0 0 -1 -0.60 0.50
0 0 1 -0.10 0.30
0 0 1 -0.20 0.50
1 0 -1 -0.50 0.60
1 0 -1 -0.60 0.60
-1 0 1 -0.30 0.70
-1 0 1 -0.70 0.60
2 0 -1 -2.00 1.10
-2 0 1 -2.60 1.00
-2 0 1 -1.40 1.20
3 0 -1 -1.00 1.30
-3 0 1 -0.50 1.20
-3 0 1 -1.30 1.30
4 0 -1 -1.80 1.50
-4 0 1 -1.00 1.40
5 0 -1 -0.90 2.00
-5 0 1 -2.50 1.80
-5 0 1 -1.60 1.80
6 0 -1 -0.10 2.50
-6 0 1 -2.70 2.40
-6 0 1 -1.40 2.20
-7 0 1 -1.60 2.90
-7 0 1 -1.90 3.00
-8 0 1 2.30 3.80
-8 0 1 1.90 4.50
-9 0 1 -3.20 4.10
-9 0 1 0.10 3.60
-10 0 1 1.80 4.50
-10 0 1 -2.50 3.90
-11 0 1 9.10 5.60
-11 0 1 6.40 5.40
-12 0 1 9.20 5.90
-12 0 1 -1.10 5.70
-13 0 1 12.90 6.00
-12 0 -2 85.89 10.90
-11 0 -2 41.00 9.10
-10 0 -2 23.80 6.80
-9 0 -2 180.78 12.70
9 0 2 185.88 13.60
-8 0 -2 290.97 15.40
8 0 2 295.97 16.20
-7 0 -2 93.59 8.20
7 0 2 94.79 8.90
-6 0 -2 519.65 18.90
6 0 2 529.85 20.00
-5 0 -2 4448.06 98.69
5 0 2 4296.87 101.09
-4 0 -2 1931.51 44.70
-4 0 -2 1889.21 44.80
4 0 2 1796.32 44.30
4 0 2 1851.41 46.60
-3 0 -2 256.67 8.80
-3 0 -2 260.77 8.70
3 0 2 244.88 9.90
3 0 2 236.88 8.50
-2 0 -2 3148.49 67.99
2 0 2 3091.09 68.89
2 0 2 2885.61 66.69
-1 0 -2 943.81 23.70
1 0 2 932.61 23.70
0 0 -2 347.27 10.60
0 0 2 345.37 10.70
0 0 2 339.87 8.50
0 0 2 346.47 8.40
1 0 -2 115.59 4.80
-1 0 2 115.99 4.80
-1 0 2 115.29 5.50
2 0 -2 281.27 10.10
-2 0 2 295.57 10.50
-2 0 2 293.07 10.20
3 0 -2 35.90 3.90
-3 0 2 42.20 4.20
4 0 -2 719.93 22.70
-4 0 2 738.63 22.10
5 0 -2 917.61 28.50
-5 0 2 919.71 28.00
-5 0 2 924.21 27.40
6 0 -2 322.47 15.50
-6 0 2 329.87 14.70
-6 0 2 336.27 15.50
7 0 -2 10.10 4.60
-7 0 2 5.90 4.00
-7 0 2 13.40 5.20
-8 0 2 209.08 13.90
-8 0 2 206.58 13.20
-9 0 2 255.27 16.50
-9 0 2 284.37 16.40
-10 0 2 103.59 11.30
-10 0 2 114.39 11.30
-11 0 2 -5.90 3.90
-11 0 2 2.40 5.20
-12 0 2 43.20 11.00
-12 0 2 34.20 9.10
-13 0 2 22.80 8.50
-13 0 2 27.50 9.80
-11 0 -3 6.40 5.10
-10 0 -3 3.30 4.50
-9 0 -3 3.50 4.30
9 0 3 1.40 3.90
-8 0 -3 2.30 4.00
8 0 3 5.50 4.10
-7 0 -3 2.10 4.50
7 0 3 12.20 4.40
-6 0 -3 -0.70 2.50
6 0 3 0.30 2.30
-5 0 -3 -4.90 2.40
5 0 3 2.30 2.50
-4 0 -3 1.60 1.70
4 0 3 2.70 2.10
-3 0 -3 -0.40 0.90
-3 0 -3 -2.10 1.10
3 0 3 -1.40 1.40
-2 0 -3 0.70 0.60
-2 0 -3 0.20 0.70
2 0 3 -0.20 1.40
1 0 3 -1.10 1.60
0 0 3 -1.30 0.80
0 0 3 -1.10 1.80
0 0 3 -2.80 0.70
1 0 -3 -0.20 1.10
-1 0 3 -0.40 0.90
-1 0 3 -0.70 0.90
-1 0 3 0.90 1.80
2 0 -3 -1.20 1.50
-2 0 3 -1.10 1.70
-2 0 3 -1.50 1.10
3 0 -3 -1.10 1.70
-3 0 3 -0.80 1.80
4 0 -3 -3.30 1.60
-4 0 3 -1.90 1.80
5 0 -3 -1.70 2.10
-5 0 3 -1.10 2.40
-5 0 3 -2.70 2.30
6 0 -3 -0.60 2.60
-6 0 3 -0.50 2.70
-6 0 3 2.20 3.10
-7 0 3 4.10 3.70
-7 0 3 3.30 4.10
-8 0 3 -0.70 3.60
-8 0 3 -2.50 3.70
-9 0 3 -0.80 3.90
-9 0 3 0.60 4.10
-10 0 3 1.50 4.50
-10 0 3 2.30 5.50
-11 0 3 0.20 5.00
-11 0 3 -0.80 5.00
-12 0 3 -3.60 5.10
-12 0 3 4.80 5.60
-13 0 3 2.60 6.60
-13 0 3 -2.20 5.50
9 0 4 52.29 7.70
-8 0 -4 43.10 6.30
8 0 4 39.10 6.80
-7 0 -4 533.45 19.40
7 0 4 579.74 23.10
-6 0 -4 182.48 9.40
6 0 4 190.08 11.90
-5 0 -4 7.30 2.70
-5 0 -4 8.40 2.30
5 0 4 4.20 2.90
-4 0 -4 249.88 8.60
-4 0 -4 248.38 8.50
4 0 4 252.87 12.50
-3 0 -4 68.09 3.10
-3 0 -4 69.79 3.10
3 0 4 69.69 6.40
2 0 4 50.49 5.40
1 0 4 353.96 13.80
0 0 4 2193.18 47.10
0 0 4 2103.99 52.59
0 0 4 2159.98 46.90
-1 0 4 78.39 4.30
-1 0 4 76.09 6.10
-1 0 4 78.99 4.50
2 0 -4 -0.80 1.50
-2 0 4 -0.40 1.30
-2 0 4 -0.80 1.40
-2 0 4 1.00 2.20
3 0 -4 181.88 9.40
-3 0 4 196.18 10.30
-3 0 4 192.08 9.30
4 0 -4 1399.76 39.20
-4 0 4 1412.06 38.50
-4 0 4 1493.85 40.10
5 0 -4 651.43 23.60
-5 0 4 661.53 23.00
-5 0 4 676.43 23.70
6 0 -4 34.00 7.00
-6 0 4 35.80 6.70
-6 0 4 31.80 6.30
-7 0 4 175.88 12.60
-7 0 4 153.48 11.30
-8 0 4 239.88 15.00
-8 0 4 225.58 14.80
-9 0 4 1.40 4.80
-9 0 4 3.10 4.80
-10 0 4 53.89 10.80
-10 0 4 45.10 9.10
-11 0 4 54.79 9.60
-11 0 4 55.39 10.60
-12 0 4 8.90 6.40
-12 0 4 3.60 6.10
-13 0 4 6.60 7.00
9 0 5 1.80 2.90
8 0 5 2.00 2.70
-7 0 -5 -2.80 2.30
7 0 5 0.10 2.90
-6 0 -5 -3.00 2.20
6 0 5 -0.90 2.80
-5 0 -5 -2.90 1.70
-5 0 -5 2.90 1.60
5 0 5 -2.60 2.30
-4 0 -5 1.00 1.20
-4 0 -5 0.10 1.10
4 0 5 -2.80 2.00
3 0 5 0.60 2.40
2 0 5 -0.70 2.20
1 0 5 0.20 2.50
0 0 5 -0.10 1.00
0 0 5 0.80 0.80
0 0 5 -0.10 2.40
-1 0 5 -0.10 1.50
-1 0 5 0.60 1.30
-1 0 5 0.20 2.70
-2 0 5 0.60 0.90
-2 0 5 0.80 3.00
-3 0 5 -3.70 1.70
-3 0 5 -1.50 2.60
4 0 -5 -2.20 2.20
-4 0 5 -1.80 2.80
-4 0 5 -2.50 2.40
-5 0 5 -1.40 3.20
-5 0 5 -4.30 2.80
-6 0 5 -0.40 3.00
-6 0 5 -1.10 3.40
-7 0 5 -3.30 3.40
-7 0 5 -0.70 3.60
-8 0 5 0.20 4.00
-8 0 5 -5.80 3.20
-9 0 5 -0.30 4.40
-9 0 5 -0.10 4.20
-10 0 5 1.00 4.40
-10 0 5 -2.60 4.70
-11 0 5 -0.20 5.40
-11 0 5 8.20 5.90
-12 0 5 2.70 5.90
-12 0 5 -0.20 5.90
8 0 6 3.70 2.60
7 0 6 32.80 7.20
6 0 6 70.99 8.80
5 0 6 171.68 12.50
4 0 6 34.80 6.80
3 0 6 22.90 5.60
2 0 6 158.38 10.80
1 0 6 624.54 22.90
0 0 6 1223.48 36.70
0 0 6 1240.78 28.70
0 0 6 1243.18 28.70
-1 0 6 0.00 3.00
-1 0 6 -0.60 1.70
-2 0 6 175.08 8.60
-2 0 6 178.28 11.60
-3 0 6 854.71 29.10
-3 0 6 843.52 25.40
-4 0 6 54.59 6.30
-4 0 6 64.19 8.30
-5 0 6 41.50 7.30
-5 0 6 42.90 6.40
-6 0 6 260.07 15.70
-6 0 6 247.48 14.40
-7 0 6 67.89 9.40
-7 0 6 57.99 8.00
-8 0 6 130.79 11.60
-8 0 6 124.39 12.20
-9 0 6 96.59 10.60
-9 0 6 100.79 11.70
-10 0 6 106.39 11.90
-10 0 6 98.49 12.30
-11 0 6 17.40 7.00
-11 0 6 4.00 6.40
-12 0 6 26.60 9.20
-12 0 6 45.30 10.30
8 0 7 3.10 2.70
7 0 7 0.50 3.60
6 0 7 1.10 3.90
5 0 7 -2.80 3.20
4 0 7 0.30 3.60
3 0 7 1.30 3.40
2 0 7 -0.90 3.10
1 0 7 1.50 3.60
0 0 7 3.80 1.20
0 0 7 1.70 3.70
-1 0 7 -1.80 3.40
-1 0 7 -1.30 1.90
-2 0 7 0.40 3.80
-2 0 7 0.20 2.00
-3 0 7 -1.60 2.40
-3 0 7 -1.00 3.80
-4 0 7 -2.30 3.80
-4 0 7 -2.10 2.70
-5 0 7 0.40 4.30
-6 0 7 5.10 4.00
-6 0 7 1.00 4.70
-7 0 7 1.10 4.90
-7 0 7 3.40 4.40
-8 0 7 2.20 4.50
-8 0 7 -0.10 5.40
-9 0 7 3.60 5.00
-9 0 7 2.80 6.00
-10 0 7 5.60 6.60
-10 0 7 8.40 5.50
-11 0 7 2.80 6.60
-11 0 7 7.90 6.00
-12 0 7 -3.00 6.40
-12 0 7 12.10 5.90
7 0 8 62.69 9.60
6 0 8 110.39 12.00
5 0 8 110.29 12.00
4 0 8 7.90 5.40
3 0 8 169.68 13.50
2 0 8 364.26 19.00
1 0 8 61.69 9.20
0 0 8 132.79 5.50
0 0 8 131.19 11.60
0 0 8 132.79 4.90
-1 0 8 289.97 10.70
-1 0 8 283.47 16.90
-2 0 8 37.30 4.70
-2 0 8 37.20 8.00
-3 0 8 112.19 11.60
-3 0 8 109.39 7.70
-4 0 8 466.65 23.10
-4 0 8 465.85 18.70
-5 0 8 169.78 14.50
-5 0 8 172.18 11.60
-6 0 8 9.90 5.00
-6 0 8 2.80 5.50
-7 0 8 166.58 15.30
-7 0 8 173.58 12.90
-8 0 8 275.07 17.40
-8 0 8 277.37 19.70
-9 0 8 39.70 9.00
-9 0 8 43.00 10.50
-10 0 8 14.50 6.40
-10 0 8 -0.30 6.30
-11 0 8 47.10 11.50
-11 0 8 55.79 9.60
6 0 9 4.20 4.60
5 0 9 5.00 5.00
4 0 9 1.90 4.00
3 0 9 -0.80 3.60
2 0 9 2.50 4.40
1 0 9 -1.80 4.00
0 0 9 -3.10 4.20
-1 0 9 5.10 2.40
-1 0 9 1.10 4.60
-2 0 9 0.60 5.00
-2 0 9 3.30 2.80
-3 0 9 6.00 5.60
-3 0 9 0.80 3.00
-4 0 9 1.20 5.60
-4 0 9 8.00 4.00
-5 0 9 11.50 4.80
-5 0 9 3.90 6.00
-6 0 9 6.20 4.70
-6 0 9 5.80 6.30
-7 0 9 8.50 5.20
-7 0 9 2.00 5.80
-8 0 9 4.50 6.40
-8 0 9 8.80 5.10
-9 0 9 4.20 5.30
-9 0 9 -1.10 6.20
-10 0 9 12.40 5.80
-10 0 9 -2.10 6.10
-11 0 9 10.80 6.30
-11 0 9 -6.60 6.00
6 0 10 4.00 4.90
5 0 10 52.99 10.50
4 0 10 129.59 13.10
3 0 10 7.50 5.20
2 0 10 62.19 10.10
1 0 10 292.07 18.80
0 0 10 118.69 13.20
-1 0 10 59.29 10.40
-2 0 10 338.57 21.40
-3 0 10 381.16 23.00
-3 0 10 379.26 16.10
-4 0 10 33.60 6.60
-4 0 10 22.60 8.80
-5 0 10 16.20 5.10
-5 0 10 9.80 7.00
-6 0 10 139.19 11.40
-6 0 10 143.59 15.10
-7 0 10 77.79 12.30
-7 0 10 90.79 9.90
-8 0 10 -2.10 5.80
-8 0 10 7.40 5.00
-9 0 10 24.00 9.80
-9 0 10 28.60 8.20
-10 0 10 35.80 11.20
-10 0 10 41.10 9.80
5 0 11 0.70 4.70
4 0 11 7.10 5.80
3 0 11 3.30 4.80
2 0 11 1.80 4.90
1 0 11 6.70 5.80
0 0 11 8.60 6.20
-1 0 11 3.40 6.10
-2 0 11 2.80 6.00
-3 0 11 1.80 6.00
-4 0 11 1.20 6.20
-5 0 11 1.30 6.20
-6 0 11 8.10 4.40
-6 0 11 -2.80 5.90
-7 0 11 4.40 4.60
-7 0 11 2.80 6.70
-8 0 11 8.60 5.70
-8 0 11 -3.20 6.30
-9 0 11 20.90 6.10
-9 0 11 -4.20 6.60
4 0 12 12.70 6.70
3 0 12 102.99 13.40
2 0 12 131.79 14.90
1 0 12 21.20 8.40
0 0 12 26.80 8.90
-1 0 12 109.79 14.60
-2 0 12 30.50 10.30
-3 0 12 4.60 6.80
-4 0 12 23.20 9.70
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5 24 0 2.60 6.20
4 24 0 29.00 7.80
4 24 0 9.90 7.00
3 24 0 15.50 7.00
3 24 0 20.00 7.20
2 24 0 12.20 5.60
2 24 0 4.00 5.30
1 24 0 17.10 6.70
1 24 0 30.20 8.80
0 24 0 65.59 10.50
-1 24 0 23.80 8.80
-2 24 0 5.50 6.90
-3 24 0 20.30 9.00
-4 24 0 26.30 9.50
-5 24 0 4.60 7.00
-6 24 0 12.90 7.30
-7 24 0 25.50 9.90
7 24 1 82.99 8.30
6 24 1 0.30 6.10
5 24 1 6.20 6.80
5 24 1 45.20 7.10
4 24 1 50.09 8.30
3 24 1 9.30 6.80
3 24 1 18.80 7.20
2 24 1 16.90 6.30
2 24 1 1.70 5.00
1 24 1 17.30 7.00
1 24 1 11.20 5.90
0 24 1 15.60 6.10
0 24 1 27.10 8.40
-1 24 1 6.80 5.80
-2 24 1 31.90 10.10
-3 24 1 53.49 12.90
-4 24 1 46.00 11.70
-5 24 1 -2.60 6.70
-6 24 1 35.80 11.30
-7 24 1 56.79 12.60
5 24 2 60.89 8.20
4 24 2 45.40 7.30
4 24 2 11.00 7.40
3 24 2 19.40 6.10
3 24 2 4.90 6.00
2 24 2 48.10 11.00
2 24 2 22.00 7.80
1 24 2 15.20 6.80
1 24 2 24.40 8.80
0 24 2 5.80 5.60
0 24 2 3.90 4.60
-1 24 2 21.50 8.20
-2 24 2 54.49 11.60
-3 24 2 16.40 7.60
-4 24 2 18.60 8.60
-5 24 2 29.90 10.50
-6 24 2 28.50 10.30
5 24 3 14.90 8.10
4 24 3 39.00 6.40
3 24 3 28.60 7.00
3 24 3 17.20 8.00
2 24 3 69.89 11.60
2 24 3 99.59 11.60
1 24 3 54.29 8.70
1 24 3 38.10 9.40
0 24 3 11.00 6.70
0 24 3 9.80 5.50
-1 24 3 75.59 10.30
-1 24 3 75.29 11.60
-2 24 3 113.69 14.00
-3 24 3 26.30 9.60
-4 24 3 17.70 9.00
-5 24 3 49.40 12.10
-6 24 3 17.40 9.10
5 24 4 0.90 6.00
4 24 4 18.80 8.30
3 24 4 60.09 8.70
2 24 4 6.40 5.70
2 24 4 18.20 6.40
1 24 4 21.90 8.00
0 24 4 30.80 8.50
0 24 4 38.10 9.20
-1 24 4 29.40 8.10
-1 24 4 27.40 8.20
-2 24 4 4.70 4.50
-2 24 4 12.90 7.10
-3 24 4 22.10 8.30
-4 24 4 33.60 10.50
-5 24 4 22.70 8.50
-6 24 4 6.70 7.10
4 24 5 115.69 10.80
3 24 5 87.09 9.60
2 24 5 20.80 6.10
2 24 5 8.00 6.50
1 24 5 19.40 7.80
0 24 5 54.09 9.00
0 24 5 50.89 11.00
-1 24 5 13.40 6.50
-1 24 5 26.10 7.70
-2 24 5 23.40 7.70
-2 24 5 11.90 6.10
-3 24 5 50.19 11.50
-4 24 5 17.40 8.10
-5 24 5 30.30 8.80
4 24 6 5.00 6.50
3 24 6 -0.20 6.00
2 24 6 53.99 7.60
2 24 6 16.70 8.00
1 24 6 57.79 7.80
0 24 6 11.20 5.80
0 24 6 5.90 6.10
-1 24 6 13.40 5.70
-1 24 6 1.90 5.00
-2 24 6 30.00 8.40
-2 24 6 12.30 6.70
-3 24 6 19.90 7.70
-4 24 6 23.00 8.00
-5 24 6 12.60 8.00
2 24 7 26.10 9.30
0 24 7 13.80 7.40
0 24 7 46.40 7.40
-1 24 7 66.39 9.30
-2 24 7 45.80 10.40
-2 24 7 20.50 8.40
-3 24 7 3.30 5.70
-3 24 7 8.00 7.10
3 25 -6 83.79 8.40
2 25 -6 57.79 7.10
1 25 -6 55.39 6.90
0 25 -6 75.99 8.40
-1 25 -6 42.10 6.30
-2 25 -6 46.50 6.90
4 25 -5 66.49 9.00
3 25 -5 41.80 7.00
2 25 -5 57.29 8.20
1 25 -5 75.39 9.80
0 25 -5 25.10 6.30
-1 25 -5 35.70 7.80
-2 25 -5 62.09 8.90
-3 25 -5 69.09 9.10
5 25 -4 48.70 7.80
4 25 -4 46.00 7.30
3 25 -4 31.70 8.00
2 25 -4 52.39 8.60
1 25 -4 18.10 6.50
0 25 -4 58.69 9.30
-1 25 -4 92.99 11.90
-2 25 -4 33.20 8.30
-3 25 -4 14.30 5.70
-4 25 -4 55.79 8.80
5 25 -3 25.90 6.90
4 25 -3 32.40 8.50
3 25 -3 68.49 10.30
2 25 -3 51.09 8.60
1 25 -3 27.80 7.20
0 25 -3 72.49 10.50
-1 25 -3 55.99 9.70
-2 25 -3 17.00 6.70
-3 25 -3 22.60 8.10
-4 25 -3 40.70 9.80
-5 25 -3 38.20 9.20
6 25 -2 63.09 7.70
5 25 -2 70.09 9.50
4 25 -2 73.59 10.50
3 25 -2 40.50 9.60
2 25 -2 13.90 6.40
1 25 -2 58.89 9.90
0 25 -2 41.30 10.40
-1 25 -2 18.90 7.50
-2 25 -2 6.30 5.70
-3 25 -2 19.10 8.00
-4 25 -2 15.10 7.00
-5 25 -2 5.10 6.60
5 25 -1 78.19 9.90
4 25 -1 24.30 8.90
4 25 -1 39.00 8.90
3 25 -1 1.00 5.10
3 25 -1 22.70 6.80
2 25 -1 22.50 7.70
2 25 -1 7.90 6.10
1 25 -1 31.10 9.60
0 25 -1 6.10 5.70
-1 25 -1 -1.60 4.90
-2 25 -1 19.00 8.20
-3 25 -1 30.60 9.30
-4 25 -1 4.20 6.00
-5 25 -1 6.30 6.80
-6 25 -1 10.90 7.80
4 25 0 22.90 7.10
4 25 0 5.70 6.70
3 25 0 -4.30 4.30
2 25 0 18.00 6.30
2 25 0 6.00 5.80
1 25 0 20.20 7.40
1 25 0 7.60 5.50
0 25 0 1.90 5.30
-1 25 0 18.80 8.00
-2 25 0 10.10 6.40
-3 25 0 7.40 6.60
-4 25 0 11.40 7.20
-5 25 0 23.80 10.10
-6 25 0 33.20 11.40
4 25 1 24.90 5.70
4 25 1 -2.20 5.40
3 25 1 31.50 8.00
3 25 1 2.80 6.10
2 25 1 20.30 6.70
2 25 1 2.50 5.70
1 25 1 -3.60 4.30
1 25 1 -3.10 4.50
0 25 1 19.10 7.00
-1 25 1 29.10 9.20
-2 25 1 14.40 7.90
-3 25 1 4.90 6.30
-4 25 1 37.80 11.10
-5 25 1 32.70 11.50
-6 25 1 15.00 7.60
6 25 2 85.19 8.30
4 25 2 23.90 5.70
4 25 2 -0.90 5.60
3 25 2 33.80 7.60
3 25 2 7.40 6.90
2 25 2 20.90 6.10
2 25 2 1.10 5.00
1 25 2 18.90 7.30
1 25 2 9.30 5.90
0 25 2 48.20 10.70
0 25 2 35.60 8.30
-1 25 2 57.29 12.10
-2 25 2 15.40 7.70
-3 25 2 36.10 10.50
-4 25 2 75.99 15.00
-5 25 2 34.40 11.50
-6 25 2 6.00 7.40
5 25 3 7.70 7.30
4 25 3 63.99 8.30
4 25 3 16.60 8.20
3 25 3 40.70 6.80
3 25 3 11.60 7.40
2 25 3 23.40 6.00
2 25 3 -1.00 4.70
1 25 3 76.39 10.60
1 25 3 55.09 11.40
0 25 3 68.89 10.20
0 25 3 60.19 10.20
-1 25 3 18.90 7.40
-2 25 3 35.00 9.60
-3 25 3 74.59 11.60
-4 25 3 25.30 9.50
-5 25 3 11.00 7.00
4 25 4 77.69 8.80
3 25 4 5.30 6.30
3 25 4 35.30 6.20
2 25 4 51.69 8.30
1 25 4 92.09 11.10
1 25 4 82.89 12.40
0 25 4 45.50 10.20
0 25 4 56.99 9.30
-1 25 4 22.20 7.50
-2 25 4 37.30 9.90
-3 25 4 40.60 9.70
-4 25 4 14.40 7.30
-5 25 4 13.30 8.10
4 25 5 6.60 6.90
3 25 5 106.79 10.30
2 25 5 49.10 8.20
2 25 5 38.10 10.50
1 25 5 23.50 6.50
1 25 5 14.80 7.60
0 25 5 26.20 7.20
0 25 5 15.00 7.10
-1 25 5 51.79 11.00
-1 25 5 52.29 11.30
-2 25 5 29.90 8.70
-3 25 5 19.00 7.30
-4 25 5 23.70 8.80
1 25 6 6.60 6.40
0 25 6 14.00 6.90
0 25 6 28.00 7.70
-1 25 6 6.70 6.00
-1 25 6 28.10 7.30
-2 25 6 24.50 7.00
-3 25 6 35.60 9.80
3 26 -5 54.99 7.10
2 26 -5 50.69 7.30
0 26 -5 54.39 7.30
-1 26 -5 47.10 6.90
-2 26 -5 43.60 7.10
4 26 -4 98.79 11.10
3 26 -4 72.89 9.50
2 26 -4 48.80 7.50
1 26 -4 65.19 9.40
0 26 -4 86.49 10.80
-1 26 -4 32.70 7.70
-2 26 -4 64.59 8.70
-3 26 -4 98.99 11.20
4 26 -3 45.80 7.60
3 26 -3 25.00 7.70
2 26 -3 74.59 9.90
1 26 -3 58.29 9.50
0 26 -3 21.70 6.90
-1 26 -3 19.80 7.20
-2 26 -3 40.20 9.00
-3 26 -3 44.00 10.80
-4 26 -3 19.00 6.60
5 26 -2 79.59 9.20
4 26 -2 22.90 6.40
3 26 -2 41.50 10.10
2 26 -2 87.29 11.80
1 26 -2 26.30 8.20
0 26 -2 20.50 6.90
-1 26 -2 30.40 8.80
-2 26 -2 23.40 7.90
-3 26 -2 5.50 6.00
-4 26 -2 7.80 6.20
-5 26 -2 28.30 8.20
5 26 -1 5.00 6.80
4 26 -1 45.70 7.50
3 26 -1 29.20 9.20
2 26 -1 26.90 7.60
1 26 -1 21.60 7.70
0 26 -1 4.70 5.50
-1 26 -1 20.20 8.20
-2 26 -1 6.80 5.70
-3 26 -1 4.20 6.60
-4 26 -1 20.10 7.70
-5 26 -1 14.70 7.40
4 26 0 65.19 8.70
3 26 0 22.50 6.60
3 26 0 -2.40 5.00
2 26 0 -1.30 4.90
2 26 0 15.60 6.40
1 26 0 15.90 5.90
0 26 0 14.90 6.30
-1 26 0 2.80 5.60
-2 26 0 10.50 7.10
-3 26 0 7.10 7.20
-4 26 0 43.90 11.30
-5 26 0 23.00 8.40
5 26 1 -0.60 6.30
2 26 1 8.70 5.60
2 26 1 -5.60 4.60
1 26 1 32.80 9.20
0 26 1 5.80 6.00
-1 26 1 16.00 7.10
-2 26 1 16.90 7.60
-3 26 1 40.00 11.60
-4 26 1 14.90 8.00
-5 26 1 10.30 7.80
5 26 2 67.99 8.00
2 26 2 35.20 8.20
1 26 2 45.00 10.30
1 26 2 16.50 7.10
0 26 2 28.10 8.80
-1 26 2 36.70 9.20
-2 26 2 89.29 12.90
-3 26 2 44.30 11.30
-4 26 2 12.00 7.50
-5 26 2 42.10 11.50
3 26 3 61.09 8.20
3 26 3 32.10 10.30
2 26 3 19.90 7.80
1 26 3 26.20 7.10
1 26 3 10.40 6.30
0 26 3 35.40 7.90
0 26 3 7.10 5.70
-1 26 3 61.19 9.90
-2 26 3 41.80 10.70
-3 26 3 28.30 8.10
-4 26 3 24.40 8.70
3 26 4 102.29 11.50
2 26 4 62.99 8.90
1 26 4 14.70 7.00
1 26 4 33.10 7.60
0 26 4 50.19 10.60
-1 26 4 79.39 10.60
-2 26 4 12.80 7.50
-3 26 4 62.39 10.00
-4 26 4 77.79 11.80
1 26 5 29.30 7.10
1 26 5 2.60 5.60
0 26 5 9.10 6.20
0 26 5 42.90 7.20
-1 26 5 6.50 5.40
-1 26 5 25.50 6.60
-2 26 5 26.00 7.80
-3 26 5 32.60 10.00
-1 26 6 28.50 8.50
2 27 -4 26.40 6.60
1 27 -4 47.40 7.00
0 27 -4 27.90 7.00
-1 27 -4 69.19 8.50
-2 27 -4 59.29 8.20
3 27 -3 68.89 10.00
2 27 -3 64.89 9.40
1 27 -3 28.50 7.10
0 27 -3 102.19 11.80
-1 27 -3 74.19 10.70
-2 27 -3 12.60 5.80
-3 27 -3 58.09 8.60
3 27 -2 52.99 8.10
2 27 -2 42.90 7.50
1 27 -2 15.10 6.70
0 27 -2 52.79 9.10
-1 27 -2 23.30 8.30
-2 27 -2 23.90 7.00
-3 27 -2 23.90 7.20
4 27 -1 42.60 11.10
2 27 -1 50.19 8.70
1 27 -1 25.40 8.60
0 27 -1 8.90 6.10
-1 27 -1 3.40 6.40
-2 27 -1 16.00 7.00
-3 27 -1 25.50 8.10
-4 27 -1 8.50 7.50
4 27 0 -0.20 6.30
2 27 0 23.80 6.40
1 27 0 28.20 7.60
0 27 0 5.90 5.80
-1 27 0 12.90 7.10
-2 27 0 26.40 9.00
-3 27 0 10.40 7.30
-4 27 0 18.40 8.10
2 27 1 24.50 6.30
2 27 1 3.00 6.20
1 27 1 23.30 6.00
0 27 1 10.40 6.00
-1 27 1 38.70 9.70
-2 27 1 48.60 11.70
-3 27 1 14.80 8.10
-4 27 1 54.69 13.30
3 27 2 1.60 6.40
2 27 2 3.50 6.40
2 27 2 20.10 6.40
1 27 2 47.10 7.90
0 27 2 52.99 8.80
-1 27 2 32.40 8.00
-2 27 2 25.70 8.20
-3 27 2 35.10 9.50
3 27 3 74.19 9.20
2 27 3 45.70 7.50
1 27 3 44.70 10.30
0 27 3 80.89 11.60
-1 27 3 29.70 7.50
-2 27 3 65.69 10.30
1 27 4 13.50 7.30
1 27 4 47.60 7.80
-1 27 4 22.80 7.40
-2 27 4 29.90 8.60
0 28 -2 28.40 7.10
-1 28 -2 61.49 9.50
1 28 -1 19.70 6.20
0 28 -1 22.70 7.80
-1 28 -1 22.70 8.00
1 28 0 42.80 7.40
0 28 0 29.50 8.30
-1 28 0 26.80 7.90
-2 28 0 13.70 6.50
1 28 1 35.40 8.60
0 28 1 30.10 7.30
-1 28 1 27.10 7.20
0 28 2 51.59 8.60
-1 28 2 74.99 11.00
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 57427
_shelx_res_file
;
TITL lamp17a_a.res in P2(1)/c
lamp17a.res
created by SHELXL-2019/3 at 11:41:59 on 27-Jun-2024
CELL 0.71073 9.3964 20.2572 9.9822 90 96.358 90
ZERR 4 0.0008 0.0016 0.0007 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N O Pd
UNIT 60 84 8 20 4 4
EQIV $1 +X,0.5-Y,0.5+Z
SIMU 0.01 0.02 1.7 C8 C12 C11 C10 C9
L.S. 4 0 0
PLAN 5
SIZE 0.15 0.2 0.4
TEMP 23
CONF
HTAB N4 O1
HTAB C3 N3_$1
MORE -1
BOND $H
fmap 2 53
acta
OMIT 0 55
OMIT 8 0 6
OMIT 9 0 4
REM
REM
REM
WGHT 0.035600 0.271900
FVAR 0.27531
PD1 6 0.141609 0.515279 0.638415 11.00000 0.02677 0.02755 =
0.03033 -0.00292 0.00115 -0.00105
CL1 3 0.171093 0.614362 0.536477 11.00000 0.06062 0.02976 =
0.04729 -0.00034 0.00800 -0.00587
CL2 3 0.061631 0.569748 0.815875 11.00000 0.05892 0.04228 =
0.04314 -0.01174 0.01442 -0.00095
N1 4 0.121735 0.423815 0.724786 11.00000 0.02593 0.03413 =
0.03172 -0.00264 -0.00023 0.00239
N2 4 0.213020 0.458575 0.490946 11.00000 0.02409 0.02286 =
0.03063 -0.00144 -0.00028 0.00036
N3 4 0.258971 0.354033 0.433271 11.00000 0.04910 0.03031 =
0.04205 -0.00083 0.01348 0.00474
N4 4 0.293643 0.397920 0.339337 11.00000 0.04572 0.03662 =
0.03422 -0.00370 0.01261 0.00600
AFIX 43
H4 2 0.328939 0.386935 0.266629 11.00000 -1.20000
AFIX 0
C1 1 0.077377 0.411137 0.846021 11.00000 0.05640 0.04787 =
0.03257 -0.00132 0.01271 0.00471
AFIX 43
H1 2 0.049967 0.446010 0.898062 11.00000 -1.20000
AFIX 0
C2 1 0.071765 0.347722 0.894465 11.00000 0.07655 0.05911 =
0.04615 0.01868 0.02043 0.00717
AFIX 43
H2 2 0.040242 0.339994 0.978152 11.00000 -1.20000
AFIX 0
C3 1 0.112920 0.295757 0.818760 11.00000 0.07510 0.03895 =
0.06289 0.02224 0.01834 0.00710
AFIX 43
H3 2 0.109421 0.252721 0.850674 11.00000 -1.20000
AFIX 0
C4 1 0.159266 0.308251 0.695383 11.00000 0.05708 0.03316 =
0.05160 0.00676 0.01170 0.00606
AFIX 43
H4A 2 0.188724 0.273951 0.642997 11.00000 -1.20000
AFIX 0
C5 1 0.161216 0.372372 0.650995 11.00000 0.02846 0.03298 =
0.03661 0.00107 -0.00025 0.00054
C6 1 0.210276 0.392713 0.523287 11.00000 0.03037 0.02788 =
0.03475 -0.00095 0.00034 -0.00121
C7 1 0.266739 0.459783 0.372734 11.00000 0.02518 0.03696 =
0.03159 0.00015 0.00186 0.00064
C8 1 0.296981 0.518581 0.291338 11.00000 0.03183 0.03995 =
0.03063 -0.00013 0.00021 -0.00231
AFIX 13
H8 2 0.225634 0.552496 0.305020 11.00000 -1.20000
AFIX 0
C9 1 0.295027 0.507240 0.140465 11.00000 0.05507 0.06169 =
0.03290 0.00541 0.00207 -0.00452
AFIX 23
H9A 2 0.345162 0.466919 0.122290 11.00000 -1.20000
H9B 2 0.197656 0.504772 0.096855 11.00000 -1.20000
AFIX 0
C10 1 0.371597 0.567094 0.093280 11.00000 0.07709 0.09835 =
0.05601 0.02381 0.00784 -0.02489
AFIX 23
H10A 2 0.420108 0.556242 0.015282 11.00000 -1.20000
H10B 2 0.304162 0.602525 0.069144 11.00000 -1.20000
AFIX 0
C11 1 0.476884 0.587105 0.208427 11.00000 0.08037 0.12384 =
0.07967 0.04262 -0.00876 -0.04592
AFIX 23
H11A 2 0.468558 0.633999 0.225607 11.00000 -1.20000
H11B 2 0.573529 0.578154 0.187875 11.00000 -1.20000
AFIX 0
C12 1 0.445452 0.547930 0.330922 11.00000 0.05115 0.07206 =
0.05605 0.01572 -0.00910 -0.02383
AFIX 23
H12A 2 0.445256 0.576371 0.409077 11.00000 -1.20000
H12B 2 0.515995 0.513355 0.351091 11.00000 -1.20000
AFIX 0
O1 5 0.420185 0.338006 0.144557 11.00000 0.08473 0.07061 =
0.05570 -0.00647 0.02615 0.02851
N5 4 0.618271 0.281187 0.109397 11.00000 0.05427 0.03441 =
0.05483 -0.00883 0.01261 -0.00223
C13 1 0.547758 0.325522 0.170828 11.00000 0.08686 0.04253 =
0.03606 -0.00231 0.01857 0.00914
AFIX 43
H13 2 0.598512 0.349448 0.239900 11.00000 -1.20000
AFIX 0
C14 1 0.546514 0.243940 -0.001060 11.00000 0.06585 0.07065 =
0.09490 -0.03826 0.00027 0.00830
AFIX 137
H14A 2 0.447518 0.256600 -0.014784 11.00000 -1.50000
H14B 2 0.553480 0.197671 0.019415 11.00000 -1.50000
H14C 2 0.590723 0.252728 -0.081424 11.00000 -1.50000
AFIX 0
C15 1 0.768239 0.267808 0.147729 11.00000 0.06644 0.05897 =
0.11474 -0.02767 0.01229 -0.00623
AFIX 137
H15A 2 0.803769 0.296598 0.220213 11.00000 -1.50000
H15B 2 0.820744 0.275203 0.071894 11.00000 -1.50000
H15C 2 0.779881 0.222732 0.176556 11.00000 -1.50000
AFIX 0
HKLF 4
REM lamp17a_a.res in P2(1)/c
REM wR2 = 0.0925, GooF = S = 1.124, Restrained GooF = 1.139 for all data
REM R1 = 0.0511 for 3345 Fo > 4sig(Fo) and 0.0724 for all 4304 data
REM 219 parameters refined using 30 restraints
END
WGHT 0.0356 0.2719
REM Highest difference peak 0.638, deepest hole -0.938, 1-sigma level 0.125
Q1 1 0.2372 0.5184 0.6721 11.00000 0.05 0.64
Q2 1 0.1859 0.4771 0.6219 11.00000 0.05 0.53
Q3 1 0.0570 0.5334 0.6001 11.00000 0.05 0.52
Q4 1 0.0896 0.4755 0.6352 11.00000 0.05 0.51
Q5 1 -0.0279 0.4801 0.6269 11.00000 0.05 0.48
;
_shelx_res_checksum 61759
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.14161(3) 0.51528(2) 0.63841(3) 0.02837(10) Uani d 1 . .
Cl Cl1 0.17109(12) 0.61436(5) 0.53648(11) 0.0457(3) Uani d 1 . .
Cl Cl2 0.06163(12) 0.56975(5) 0.81588(11) 0.0475(3) Uani d 1 . .
N N1 0.1217(3) 0.42381(15) 0.7248(3) 0.0309(7) Uani d 1 . .
N N2 0.2130(3) 0.45857(15) 0.4909(3) 0.0261(7) Uani d 1 . .
N N3 0.2590(4) 0.35403(16) 0.4333(3) 0.0399(8) Uani d 1 . .
N N4 0.2936(4) 0.39792(16) 0.3393(3) 0.0382(8) Uani d 1 . .
H H4 0.328939 0.386935 0.266629 0.046 Uiso calc 1 . .
C C1 0.0774(5) 0.4111(2) 0.8460(4) 0.0450(11) Uani d 1 . .
H H1 0.049967 0.446010 0.898062 0.054 Uiso calc 1 . .
C C2 0.0718(5) 0.3477(2) 0.8945(5) 0.0596(14) Uani d 1 . .
H H2 0.040242 0.339994 0.978152 0.072 Uiso calc 1 . .
C C3 0.1129(5) 0.2958(2) 0.8188(5) 0.0582(13) Uani d 1 . .
H H3 0.109421 0.252721 0.850674 0.070 Uiso calc 1 . .
C C4 0.1593(5) 0.3083(2) 0.6954(4) 0.0469(11) Uani d 1 . .
H H4A 0.188724 0.273951 0.642997 0.056 Uiso calc 1 . .
C C5 0.1612(4) 0.37237(19) 0.6510(4) 0.0330(9) Uani d 1 . .
C C6 0.2103(4) 0.39271(19) 0.5233(4) 0.0312(9) Uani d 1 . .
C C7 0.2667(4) 0.4598(2) 0.3727(4) 0.0313(8) Uani d 1 . .
C C8 0.2970(4) 0.5186(2) 0.2913(4) 0.0344(9) Uani d 1 . .
H H8 0.225634 0.552496 0.305020 0.041 Uiso calc 1 . .
C C9 0.2950(5) 0.5072(2) 0.1405(4) 0.0501(11) Uani d 1 . .
H H9A 0.345162 0.466919 0.122290 0.060 Uiso calc 1 . .
H H9B 0.197656 0.504772 0.096855 0.060 Uiso calc 1 . .
C C10 0.3716(6) 0.5671(3) 0.0933(5) 0.0771(16) Uani d 1 . .
H H10A 0.420108 0.556242 0.015282 0.093 Uiso calc 1 . .
H H10B 0.304162 0.602525 0.069144 0.093 Uiso calc 1 . .
C C11 0.4769(6) 0.5871(3) 0.2084(6) 0.0959(19) Uani d 1 . .
H H11A 0.468558 0.633999 0.225607 0.115 Uiso calc 1 . .
H H11B 0.573529 0.578154 0.187875 0.115 Uiso calc 1 . .
C C12 0.4455(5) 0.5479(3) 0.3309(5) 0.0609(13) Uani d 1 . .
H H12A 0.445256 0.576371 0.409077 0.073 Uiso calc 1 . .
H H12B 0.515995 0.513355 0.351091 0.073 Uiso calc 1 . .
O O1 0.4202(4) 0.33801(18) 0.1446(3) 0.0690(10) Uani d 1 . .
N N5 0.6183(4) 0.28119(17) 0.1094(4) 0.0473(9) Uani d 1 . .
C C13 0.5478(6) 0.3255(2) 0.1708(4) 0.0543(13) Uani d 1 . .
H H13 0.598512 0.349448 0.239900 0.065 Uiso calc 1 . .
C C14 0.5465(6) 0.2439(3) -0.0011(5) 0.0778(18) Uani d 1 . .
H H14A 0.447518 0.256600 -0.014784 0.117 Uiso calc 1 . .
H H14B 0.553480 0.197671 0.019415 0.117 Uiso calc 1 . .
H H14C 0.590723 0.252728 -0.081424 0.117 Uiso calc 1 . .
C C15 0.7682(6) 0.2678(3) 0.1477(6) 0.0799(18) Uani d 1 . .
H H15A 0.803769 0.296598 0.220213 0.120 Uiso calc 1 . .
H H15B 0.820744 0.275203 0.071894 0.120 Uiso calc 1 . .
H H15C 0.779881 0.222732 0.176556 0.120 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.02677(15) 0.02755(16) 0.03033(17) -0.00105(13) 0.00115(11) -0.00292(13)
Cl1 0.0606(7) 0.0298(5) 0.0473(6) -0.0059(5) 0.0080(5) -0.0003(5)
Cl2 0.0589(7) 0.0423(6) 0.0431(6) -0.0010(5) 0.0144(5) -0.0117(5)
N1 0.0259(16) 0.0341(18) 0.0317(18) 0.0024(14) -0.0002(13) -0.0026(14)
N2 0.0241(15) 0.0229(15) 0.0306(17) 0.0004(13) -0.0003(13) -0.0014(13)
N3 0.049(2) 0.0303(19) 0.042(2) 0.0047(16) 0.0135(17) -0.0008(16)
N4 0.046(2) 0.037(2) 0.0342(19) 0.0060(16) 0.0126(16) -0.0037(15)
C1 0.056(3) 0.048(3) 0.033(2) 0.005(2) 0.013(2) -0.001(2)
C2 0.077(4) 0.059(3) 0.046(3) 0.007(3) 0.020(3) 0.019(2)
C3 0.075(4) 0.039(3) 0.063(3) 0.007(3) 0.018(3) 0.022(2)
C4 0.057(3) 0.033(2) 0.052(3) 0.006(2) 0.012(2) 0.007(2)
C5 0.028(2) 0.033(2) 0.037(2) 0.0005(17) -0.0003(17) 0.0011(18)
C6 0.030(2) 0.028(2) 0.035(2) -0.0012(17) 0.0003(17) -0.0010(17)
C7 0.0252(19) 0.037(2) 0.032(2) 0.0006(17) 0.0019(16) 0.0001(17)
C8 0.0318(19) 0.040(2) 0.031(2) -0.0023(18) 0.0002(16) -0.0001(18)
C9 0.055(3) 0.062(3) 0.033(2) -0.005(2) 0.002(2) 0.005(2)
C10 0.077(3) 0.098(4) 0.056(3) -0.025(3) 0.008(3) 0.024(3)
C11 0.080(4) 0.124(5) 0.080(4) -0.046(3) -0.009(3) 0.043(3)
C12 0.051(3) 0.072(3) 0.056(3) -0.024(3) -0.009(2) 0.016(3)
O1 0.085(3) 0.071(3) 0.056(2) 0.029(2) 0.026(2) -0.0065(18)
N5 0.054(2) 0.034(2) 0.055(2) -0.0022(18) 0.0126(19) -0.0088(17)
C13 0.087(4) 0.043(3) 0.036(3) 0.009(3) 0.019(3) -0.002(2)
C14 0.066(4) 0.071(4) 0.095(5) 0.008(3) 0.000(3) -0.038(3)
C15 0.066(4) 0.059(4) 0.115(5) -0.006(3) 0.012(4) -0.028(3)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Pd1 Cl2 . . 89.29(4) ?
N1 Pd1 Cl1 . . 177.27(9) ?
N1 Pd1 Cl2 . . 93.27(9) ?
N2 Pd1 Cl1 . . 96.18(9) ?
N2 Pd1 Cl2 . . 174.47(9) ?
N2 Pd1 N1 . . 81.25(12) ?
C1 N1 Pd1 . . 126.8(3) ?
C1 N1 C5 . . 118.3(4) ?
C5 N1 Pd1 . . 115.0(2) ?
C6 N2 Pd1 . . 111.2(2) ?
C7 N2 Pd1 . . 144.6(3) ?
C7 N2 C6 . . 104.2(3) ?
C6 N3 N4 . . 102.1(3) ?
N3 N4 H4 . . 123.9 ?
C7 N4 N3 . . 112.2(3) ?
C7 N4 H4 . . 123.9 ?
N1 C1 H1 . . 119.3 ?
N1 C1 C2 . . 121.4(4) ?
C2 C1 H1 . . 119.3 ?
C1 C2 H2 . . 120.1 ?
C1 C2 C3 . . 119.8(4) ?
C3 C2 H2 . . 120.1 ?
C2 C3 H3 . . 120.4 ?
C4 C3 C2 . . 119.2(4) ?
C4 C3 H3 . . 120.4 ?
C3 C4 H4A . . 120.7 ?
C5 C4 C3 . . 118.7(4) ?
C5 C4 H4A . . 120.7 ?
N1 C5 C4 . . 122.6(4) ?
N1 C5 C6 . . 113.0(3) ?
C4 C5 C6 . . 124.4(4) ?
N2 C6 C5 . . 119.6(3) ?
N3 C6 N2 . . 113.7(3) ?
N3 C6 C5 . . 126.6(4) ?
N2 C7 C8 . . 127.7(4) ?
N4 C7 N2 . . 107.8(3) ?
N4 C7 C8 . . 124.4(3) ?
C7 C8 H8 . . 108.1 ?
C7 C8 C9 . . 116.0(4) ?
C7 C8 C12 . . 113.2(3) ?
C9 C8 H8 . . 108.1 ?
C9 C8 C12 . . 103.0(3) ?
C12 C8 H8 . . 108.1 ?
C8 C9 H9A . . 111.1 ?
C8 C9 H9B . . 111.1 ?
H9A C9 H9B . . 109.0 ?
C10 C9 C8 . . 103.5(4) ?
C10 C9 H9A . . 111.1 ?
C10 C9 H9B . . 111.1 ?
C9 C10 H10A . . 110.5 ?
C9 C10 H10B . . 110.5 ?
H10A C10 H10B . . 108.7 ?
C11 C10 C9 . . 106.1(4) ?
C11 C10 H10A . . 110.5 ?
C11 C10 H10B . . 110.5 ?
C10 C11 H11A . . 110.1 ?
C10 C11 H11B . . 110.1 ?
C10 C11 C12 . . 108.0(4) ?
H11A C11 H11B . . 108.4 ?
C12 C11 H11A . . 110.1 ?
C12 C11 H11B . . 110.1 ?
C8 C12 H12A . . 110.9 ?
C8 C12 H12B . . 110.9 ?
C11 C12 C8 . . 104.4(4) ?
C11 C12 H12A . . 110.9 ?
C11 C12 H12B . . 110.9 ?
H12A C12 H12B . . 108.9 ?
C13 N5 C14 . . 120.0(4) ?
C13 N5 C15 . . 122.3(4) ?
C14 N5 C15 . . 117.7(4) ?
O1 C13 N5 . . 125.2(5) ?
O1 C13 H13 . . 117.4 ?
N5 C13 H13 . . 117.4 ?
N5 C14 H14A . . 109.5 ?
N5 C14 H14B . . 109.5 ?
N5 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N5 C15 H15A . . 109.5 ?
N5 C15 H15B . . 109.5 ?
N5 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 Cl1 . 2.2811(11) y
Pd1 Cl2 . 2.2837(10) y
Pd1 N1 . 2.061(3) y
Pd1 N2 . 2.038(3) y
N1 C1 . 1.348(5) ?
N1 C5 . 1.352(5) ?
N2 C6 . 1.374(5) ?
N2 C7 . 1.334(4) ?
N3 N4 . 1.358(4) ?
N3 C6 . 1.312(5) ?
N4 H4 . 0.8600 ?
N4 C7 . 1.328(5) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.376(6) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.376(6) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.375(6) ?
C4 H4A . 0.9300 ?
C4 C5 . 1.373(5) ?
C5 C6 . 1.462(5) ?
C7 C8 . 1.487(5) ?
C8 H8 . 0.9800 ?
C8 C9 . 1.522(5) ?
C8 C12 . 1.528(6) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 C10 . 1.511(6) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10 C11 . 1.487(7) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C11 C12 . 1.514(7) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
O1 C13 . 1.225(6) ?
N5 C13 . 1.308(5) ?
N5 C14 . 1.440(6) ?
N5 C15 . 1.444(6) ?
C13 H13 . 0.9300 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4 O1 . 0.86 1.85 2.679(4) 160.6 yes
C3 H3 N3 4_566 0.93 2.66 3.471(6) 146.2 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pd1 N1 C1 C2 . . . . -178.4(3) ?
Pd1 N1 C5 C4 . . . . 177.8(3) ?
Pd1 N1 C5 C6 . . . . -0.1(4) ?
Pd1 N2 C6 N3 . . . . -178.2(3) ?
Pd1 N2 C6 C5 . . . . -0.5(4) ?
Pd1 N2 C7 N4 . . . . 177.4(3) ?
Pd1 N2 C7 C8 . . . . -1.0(7) ?
N1 C1 C2 C3 . . . . 0.4(8) ?
N1 C5 C6 N2 . . . . 0.4(5) ?
N1 C5 C6 N3 . . . . 177.8(4) ?
N2 C7 C8 C9 . . . . -154.3(4) ?
N2 C7 C8 C12 . . . . 86.9(5) ?
N3 N4 C7 N2 . . . . 0.0(4) ?
N3 N4 C7 C8 . . . . 178.4(3) ?
N4 N3 C6 N2 . . . . -0.2(4) ?
N4 N3 C6 C5 . . . . -177.7(4) ?
N4 C7 C8 C9 . . . . 27.7(5) ?
N4 C7 C8 C12 . . . . -91.1(5) ?
C1 N1 C5 C4 . . . . -0.7(6) ?
C1 N1 C5 C6 . . . . -178.6(3) ?
C1 C2 C3 C4 . . . . 0.0(8) ?
C2 C3 C4 C5 . . . . -0.8(7) ?
C3 C4 C5 N1 . . . . 1.2(7) ?
C3 C4 C5 C6 . . . . 178.8(4) ?
C4 C5 C6 N2 . . . . -177.5(4) ?
C4 C5 C6 N3 . . . . 0.0(6) ?
C5 N1 C1 C2 . . . . -0.1(6) ?
C6 N2 C7 N4 . . . . -0.1(4) ?
C6 N2 C7 C8 . . . . -178.5(3) ?
C6 N3 N4 C7 . . . . 0.1(4) ?
C7 N2 C6 N3 . . . . 0.2(4) ?
C7 N2 C6 C5 . . . . 178.0(3) ?
C7 C8 C9 C10 . . . . -163.2(4) ?
C7 C8 C12 C11 . . . . 158.7(4) ?
C8 C9 C10 C11 . . . . 30.6(6) ?
C9 C8 C12 C11 . . . . 32.7(5) ?
C9 C10 C11 C12 . . . . -10.2(7) ?
C10 C11 C12 C8 . . . . -14.2(7) ?
C12 C8 C9 C10 . . . . -39.0(5) ?
C14 N5 C13 O1 . . . . 1.9(8) ?
C15 N5 C13 O1 . . . . -178.4(5) ?