#------------------------------------------------------------------------------
#$Date: 2022-05-18 02:46:25 +0100 (Wed, 18 May 2022) $
#$Revision: 275507 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/40/2244098.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_2244098
loop_
_publ_author_name
'Butcher, Ray J.'
'Singh, Puspendra'
'Shabbani, Gulam'
_publ_section_title
;
Dichlorido(4-methylaniline-\kN)[N-(4-methylphenyl)-1-(thiophen-2-yl)methanimine-\kN]palladium(II)
;
_journal_coeditor_code TX2049
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1
_journal_page_last 0
_journal_paper_doi 10.1107/S2056989022004960
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[Pd Cl2 (C7 H9 N1) (C12 H11 N1 S1)]'
_chemical_formula_moiety 'C19 H20 Cl2 N2 Pd S'
_chemical_formula_sum 'C19 H20 Cl2 N2 Pd S'
_chemical_formula_weight 485.73
_chemical_name_systematic
Dichlorido(4-methylaniline-\kN)[N-(4-methylphenyl)-1-(thiophen-2-yl)methanimine-\kN]palladium(II)
_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 mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 79.866(2)
_cell_angle_beta 70.000(2)
_cell_angle_gamma 67.753(2)
_cell_formula_units_Z 2
_cell_length_a 9.2135(4)
_cell_length_b 9.4060(4)
_cell_length_c 12.9032(5)
_cell_measurement_reflns_used 7754
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 31.60
_cell_measurement_theta_min 2.56
_cell_volume 971.17(7)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0735
_diffrn_reflns_av_unetI/netI 0.0933
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 22977
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 33.228
_diffrn_reflns_theta_min 2.561
_exptl_absorpt_coefficient_mu 1.342
_exptl_absorpt_correction_T_max 0.7465
_exptl_absorpt_correction_T_min 0.6220
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour red-orange
_exptl_crystal_density_diffrn 1.661
_exptl_crystal_description prism
_exptl_crystal_F_000 488
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.749
_refine_diff_density_min -1.045
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 236
_refine_ls_number_reflns 7379
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.041
_refine_ls_R_factor_all 0.0850
_refine_ls_R_factor_gt 0.0454
_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/[\s^2^(Fo^2^)+(0.0211P)^2^+0.1526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0792
_refine_ls_wR_factor_ref 0.0897
_reflns_number_gt 5166
_reflns_number_total 7379
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2049sup1.cif
_cod_data_source_block I
_cod_database_code 2244098
_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_hkl_file
;
-2 0 0 67.34 3.84
-2 0 0 65.23 3.99
2 0 0 63.78 4.00
2 0 0 66.85 3.84
-3 0 0 19.78 1.57
-3 0 0 21.52 1.41
3 0 0 21.99 1.40
3 0 0 20.34 1.62
-4 0 0 29.73 2.09
-4 0 0 25.99 1.79
4 0 0 24.80 2.08
4 0 0 26.60 1.77
-5 0 0 71.14 4.27
-5 0 0 69.79 5.32
-5 0 0 72.11 4.62
5 0 0 69.91 4.73
5 0 0 65.22 4.21
-6 0 0 36.35 2.55
-6 0 0 36.36 3.44
-6 0 0 45.16 4.06
-6 0 0 37.60 2.98
6 0 0 34.80 2.50
6 0 0 41.57 3.19
-7 0 0 15.12 1.31
-7 0 0 14.29 2.49
-7 0 0 11.55 1.84
-7 0 0 13.10 2.93
7 0 0 10.89 1.22
7 0 0 11.86 1.91
-8 0 0 10.16 1.30
-8 0 0 12.27 2.65
-8 0 0 14.35 2.15
-8 0 0 13.64 3.11
8 0 0 13.09 1.46
8 0 0 11.93 2.12
-9 0 0 1.30 3.47
-9 0 0 0.42 1.67
-9 0 0 0.08 0.73
9 0 0 0.13 0.81
9 0 0 0.54 1.21
-10 0 0 12.42 3.34
10 0 0 9.83 2.52
10 0 0 8.45 1.38
-11 0 0 7.75 3.29
11 0 0 5.19 2.66
11 0 0 3.66 1.00
-12 0 0 4.77 4.20
12 0 0 2.01 2.97
12 -1 0 8.55 4.10
-12 1 0 -2.41 4.37
11 -1 0 -3.64 1.57
11 -1 0 1.09 2.40
-11 1 0 -0.45 3.32
10 -1 0 6.19 2.23
-10 1 0 7.10 3.23
-10 1 0 5.92 1.31
9 -1 0 2.57 1.68
-9 1 0 4.55 2.26
-9 1 0 0.74 0.86
-9 1 0 3.09 4.05
8 -1 0 0.71 0.81
8 -1 0 -0.85 0.96
-8 1 0 0.18 2.63
-8 1 0 -0.20 0.61
-8 1 0 -0.22 1.43
7 -1 0 1.65 0.96
7 -1 0 1.98 0.75
-7 1 0 2.88 1.34
-7 1 0 2.45 2.14
-7 1 0 2.70 0.70
6 -1 0 19.43 1.67
6 -1 0 19.69 2.10
-6 1 0 19.26 1.65
-6 1 0 21.37 2.07
-6 1 0 18.57 3.04
5 -1 0 52.59 3.46
5 -1 0 54.75 3.94
-5 1 0 53.04 3.45
-5 1 0 55.24 4.59
-5 1 0 52.13 3.74
4 -1 0 175.63 10.68
4 -1 0 188.22 11.07
-4 1 0 191.06 10.95
-4 1 0 184.21 11.65
-4 1 0 182.07 10.67
3 -1 0 146.17 9.22
3 -1 0 151.35 9.01
-3 1 0 165.08 9.02
-3 1 0 157.88 9.78
-3 1 0 155.45 9.18
2 -1 0 198.07 11.88
2 -1 0 197.62 11.30
2 -1 0 191.94 11.41
-2 1 0 192.66 11.38
-2 1 0 197.32 11.28
-2 1 0 207.06 11.88
1 -1 0 177.75 10.20
1 -1 0 181.92 10.18
1 -1 0 169.77 10.52
-1 1 0 182.68 10.17
-1 1 0 176.87 10.52
-1 1 0 180.00 10.20
-1 -1 0 93.07 5.29
-1 -1 0 88.10 5.12
-1 -1 0 86.55 5.15
1 1 0 91.64 5.16
1 1 0 94.98 5.30
1 1 0 84.78 5.12
-2 -1 0 282.65 15.44
-2 -1 0 263.68 15.21
2 1 0 259.34 15.22
2 1 0 265.36 15.41
-3 -1 0 23.92 1.77
-3 -1 0 25.96 2.04
3 1 0 25.52 1.59
3 1 0 26.25 1.83
-4 -1 0 7.16 1.15
-4 -1 0 4.65 0.80
-4 -1 0 5.17 0.56
4 1 0 5.74 0.54
4 1 0 5.80 0.91
-5 -1 0 30.65 2.62
-5 -1 0 24.31 1.84
-5 -1 0 27.47 2.20
5 1 0 29.90 1.84
5 1 0 26.92 2.25
-6 -1 0 0.50 0.77
-6 -1 0 0.79 0.65
-6 -1 0 1.30 0.41
6 1 0 0.67 0.31
6 1 0 1.04 0.83
-7 -1 0 11.83 1.73
-7 -1 0 14.51 3.49
7 1 0 12.18 1.09
7 1 0 10.25 1.93
-8 -1 0 3.23 2.24
-8 -1 0 1.98 1.44
8 1 0 0.86 1.00
8 1 0 1.14 0.58
-9 -1 0 1.04 3.16
-9 -1 0 6.28 2.26
9 1 0 3.92 1.53
9 1 0 3.98 0.85
-10 -1 0 12.05 2.98
-10 -1 0 12.16 5.06
10 1 0 10.29 2.43
10 1 0 10.61 1.23
-11 -1 0 3.12 2.93
11 1 0 1.14 2.14
-12 -1 0 15.20 4.45
12 1 0 9.83 3.19
11 -2 0 1.19 2.64
-11 2 0 5.50 4.05
10 -2 0 10.29 2.24
10 -2 0 11.20 2.83
-10 2 0 13.18 3.51
-10 2 0 10.82 1.79
9 -2 0 12.38 2.04
9 -2 0 19.20 3.22
-9 2 0 4.30 2.48
8 -2 0 17.60 2.72
8 -2 0 11.97 1.85
-8 2 0 12.86 4.37
-8 2 0 16.71 1.94
7 -2 0 2.34 1.11
7 -2 0 0.51 0.82
-7 2 0 2.03 0.78
-7 2 0 2.57 2.35
-7 2 0 1.24 1.16
6 -2 0 9.60 1.34
6 -2 0 11.24 1.84
-6 2 0 9.62 1.63
-6 2 0 6.82 2.23
-6 2 0 9.86 1.28
5 -2 0 13.36 1.37
5 -2 0 12.53 1.89
-5 2 0 10.87 2.31
-5 2 0 13.22 1.27
-5 2 0 12.83 1.69
4 -2 0 149.51 9.01
4 -2 0 141.15 8.69
-4 2 0 139.98 9.68
-4 2 0 148.70 8.86
-4 2 0 147.91 8.65
3 -2 0 258.36 14.84
3 -2 0 254.51 15.00
3 -2 0 252.06 15.76
-3 2 0 246.52 15.64
-3 2 0 259.45 14.79
-3 2 0 265.69 14.93
2 -2 0 11.04 0.96
2 -2 0 8.84 1.53
2 -2 0 9.79 0.97
-2 2 0 8.97 0.93
-2 2 0 11.28 0.93
-2 2 0 10.22 1.60
1 -2 0 557.04 30.52
1 -2 0 490.71 31.02
-1 2 0 523.19 31.03
-1 2 0 552.18 30.55
-1 2 0 572.40 30.50
0 -2 0 102.04 5.82
0 -2 0 95.26 5.95
0 -2 0 97.91 6.31
0 2 0 97.46 5.95
0 2 0 110.40 6.35
0 2 0 103.65 5.82
-1 -2 0 104.79 6.48
-1 -2 0 123.36 6.95
-1 -2 0 111.45 6.67
1 2 0 109.26 6.66
1 2 0 125.85 6.93
-2 -2 0 367.61 22.46
-2 -2 0 415.85 22.82
2 2 0 391.21 22.48
2 2 0 419.95 22.83
-3 -2 0 86.48 5.06
-3 -2 0 76.41 4.64
3 2 0 73.98 4.59
3 2 0 71.70 4.94
3 2 0 77.48 4.67
-4 -2 0 17.83 1.73
-4 -2 0 16.51 1.41
4 2 0 18.43 1.77
4 2 0 17.17 1.45
4 2 0 16.72 1.22
-5 -2 0 0.33 0.45
-5 -2 0 0.51 0.57
5 2 0 0.35 0.41
5 2 0 0.42 0.23
-6 -2 0 6.79 1.18
-6 -2 0 11.51 1.88
6 2 0 5.94 1.23
6 2 0 8.28 0.77
-7 -2 0 9.68 1.99
-7 -2 0 5.74 1.26
7 2 0 4.97 1.16
7 2 0 7.32 0.77
-8 -2 0 23.20 2.67
-8 -2 0 27.79 3.08
8 2 0 22.27 1.69
8 2 0 21.26 2.75
-9 -2 0 4.55 2.01
-9 -2 0 2.56 1.72
9 2 0 4.61 1.48
9 2 0 5.62 0.84
-10 -2 0 11.73 4.34
-10 -2 0 11.55 2.99
10 2 0 12.92 2.59
10 2 0 11.06 1.06
10 2 0 7.96 0.94
-11 -2 0 9.75 3.06
11 2 0 2.80 1.97
-12 -2 0 23.97 4.63
12 2 0 21.13 3.79
-13 -2 0 11.94 4.93
11 -3 0 -2.43 4.72
-11 3 0 1.27 2.09
-11 3 0 -1.44 4.66
10 -3 0 -1.91 2.63
10 -3 0 4.85 2.47
-10 3 0 1.69 1.60
-10 3 0 0.63 3.36
9 -3 0 5.43 2.06
9 -3 0 5.02 2.16
-9 3 0 7.10 1.58
8 -3 0 11.78 2.05
8 -3 0 11.40 2.44
-8 3 0 17.85 5.08
-8 3 0 16.07 2.02
7 -3 0 12.12 2.17
7 -3 0 10.38 1.89
-7 3 0 12.55 3.70
-7 3 0 14.27 1.76
6 -3 0 20.67 2.69
6 -3 0 20.62 2.20
-6 3 0 22.42 2.01
-6 3 0 21.33 3.87
5 -3 0 0.94 0.65
5 -3 0 2.65 0.86
-5 3 0 1.68 0.68
-5 3 0 3.23 0.89
-5 3 0 1.77 1.74
4 -3 0 44.18 4.38
4 -3 0 43.46 3.28
-4 3 0 43.09 4.25
-4 3 0 53.07 3.29
-4 3 0 45.90 3.36
3 -3 0 155.29 9.66
3 -3 0 166.78 10.79
3 -3 0 159.95 9.77
-3 3 0 158.95 10.60
-3 3 0 166.31 9.61
2 -3 0 101.57 7.58
2 -3 0 108.98 6.83
2 -3 0 111.91 6.83
-2 3 0 116.78 6.78
-2 3 0 121.50 6.83
-2 3 0 107.10 7.54
1 -3 0 55.45 3.54
1 -3 0 54.86 3.42
1 -3 0 45.73 4.01
-1 3 0 53.45 4.08
-1 3 0 53.03 3.49
-1 3 0 57.88 3.39
0 -3 0 14.15 1.70
0 -3 0 18.75 1.45
0 -3 0 17.35 1.23
0 3 0 16.91 1.21
0 3 0 17.87 1.80
0 3 0 20.03 1.45
-1 -3 0 6.51 0.74
-1 -3 0 8.33 1.29
-1 -3 0 7.66 0.56
1 3 0 6.88 0.56
1 3 0 7.12 0.77
1 3 0 7.21 1.14
-2 -3 0 122.02 7.49
-2 -3 0 124.05 7.28
-2 -3 0 123.50 7.80
2 3 0 128.41 7.50
2 3 0 134.89 7.84
-3 -3 0 76.66 4.57
-3 -3 0 75.21 5.02
3 3 0 78.52 4.59
3 3 0 75.52 5.05
3 3 0 73.65 4.66
-4 -3 0 29.05 2.09
-4 -3 0 34.40 2.61
4 3 0 30.53 2.09
4 3 0 24.95 2.08
4 3 0 33.79 2.65
-5 -3 0 1.60 0.77
-5 -3 0 1.88 0.57
5 3 0 1.85 0.81
5 3 0 1.15 0.40
5 3 0 1.69 0.60
5 3 0 1.63 0.40
-6 -3 0 22.38 2.44
-6 -3 0 21.77 1.92
6 3 0 22.45 1.97
6 3 0 20.38 1.56
6 3 0 21.26 1.65
-7 -3 0 13.73 2.64
-7 -3 0 15.29 1.82
7 3 0 12.67 1.10
7 3 0 10.88 1.71
7 3 0 12.09 1.19
-8 -3 0 37.75 3.10
-8 -3 0 39.18 3.76
8 3 0 34.82 3.10
8 3 0 37.63 2.51
8 3 0 31.52 2.32
-9 -3 0 72.05 5.17
-9 -3 0 74.44 6.02
9 3 0 65.44 5.21
9 3 0 63.45 4.21
9 3 0 66.96 4.12
-10 -3 0 24.93 3.87
10 3 0 23.60 1.61
10 3 0 25.85 3.35
10 3 0 20.88 1.59
-11 -3 0 4.43 2.60
12 3 0 9.28 3.13
-13 -3 0 7.65 4.54
13 3 0 8.18 3.42
10 -4 0 2.93 2.96
-10 4 0 1.10 2.03
-10 4 0 -2.36 3.80
9 -4 0 2.31 2.14
9 -4 0 2.64 2.62
-9 4 0 -0.64 1.49
8 -4 0 11.49 2.66
8 -4 0 12.07 2.53
-8 4 0 15.11 2.18
7 -4 0 33.67 3.54
7 -4 0 36.59 3.75
-7 4 0 34.31 5.77
-7 4 0 41.83 3.21
6 -4 0 69.53 5.17
6 -4 0 56.78 4.68
-6 4 0 68.40 4.54
-6 4 0 64.54 4.87
-6 4 0 54.26 6.54
5 -4 0 5.47 1.38
5 -4 0 8.18 1.49
-5 4 0 6.81 2.64
-5 4 0 6.82 1.43
-5 4 0 7.39 1.25
4 -4 0 28.39 2.59
4 -4 0 25.69 2.59
4 -4 0 32.79 3.79
-4 4 0 32.97 2.68
-4 4 0 34.17 2.54
-4 4 0 36.83 4.00
3 -4 0 156.31 9.80
3 -4 0 147.84 10.83
3 -4 0 158.73 9.80
-3 4 0 175.06 9.76
-3 4 0 161.01 10.86
-3 4 0 159.42 9.67
2 -4 0 271.38 16.14
2 -4 0 245.32 16.99
2 -4 0 274.14 16.04
-2 4 0 282.48 16.08
-2 4 0 293.08 15.98
-2 4 0 277.98 17.64
1 -4 0 162.89 9.60
1 -4 0 154.06 9.77
1 -4 0 147.90 10.52
-1 4 0 175.56 9.81
-1 4 0 165.25 9.55
-1 4 0 168.73 10.57
0 -4 0 36.94 2.79
0 -4 0 39.61 2.56
0 -4 0 34.43 3.33
0 4 0 38.54 2.78
0 4 0 43.43 2.57
0 4 0 42.80 3.39
-1 -4 0 -0.37 0.33
-1 -4 0 -0.78 0.44
-1 -4 0 0.14 0.18
1 4 0 -0.01 0.16
1 4 0 0.44 0.36
1 4 0 -0.15 0.51
-2 -4 0 26.82 2.41
-2 -4 0 27.86 2.05
-2 -4 0 24.51 1.65
2 4 0 27.14 2.38
2 4 0 26.97 2.01
-3 -4 0 17.55 1.82
-3 -4 0 18.88 1.29
-3 -4 0 15.01 1.46
3 4 0 17.93 1.84
3 4 0 16.28 1.45
-4 -4 0 2.55 0.54
-4 -4 0 4.46 1.08
4 4 0 3.62 0.96
4 4 0 3.57 0.67
-5 -4 0 0.22 0.53
-5 -4 0 0.13 0.43
5 4 0 -0.08 0.33
5 4 0 0.45 0.84
5 4 0 -0.45 0.33
-6 -4 0 35.28 2.74
-6 -4 0 45.27 3.55
6 4 0 37.80 2.62
6 4 0 36.86 3.46
6 4 0 36.09 2.83
6 4 0 38.39 2.68
-7 -4 0 12.73 2.26
-7 -4 0 13.58 1.71
7 4 0 10.16 2.26
7 4 0 12.16 1.18
7 4 0 13.39 1.77
7 4 0 10.51 1.18
-8 -4 0 95.92 6.67
-8 -4 0 81.97 5.63
8 4 0 79.85 5.19
8 4 0 83.78 5.08
8 4 0 77.56 5.73
-9 -4 0 78.41 5.85
-9 -4 0 93.61 6.71
9 4 0 74.52 4.72
9 4 0 75.36 4.85
9 4 0 74.57 5.66
-10 -4 0 26.26 4.14
10 4 0 28.15 1.96
10 4 0 30.42 3.64
10 4 0 25.66 1.88
-11 -4 0 3.10 2.51
11 4 0 4.69 1.97
12 4 0 8.15 2.72
-13 -4 0 5.06 4.20
13 4 0 0.06 2.95
10 -5 0 -2.24 3.06
-10 5 0 -1.35 2.49
9 -5 0 2.10 2.47
-9 5 0 0.36 1.92
8 -5 0 2.56 1.96
8 -5 0 8.33 2.87
-8 5 0 1.24 1.37
7 -5 0 26.60 3.52
7 -5 0 28.74 3.69
-7 5 0 32.78 3.05
6 -5 0 110.32 7.76
6 -5 0 105.97 7.50
-6 5 0 108.46 9.73
-6 5 0 111.15 7.21
5 -5 0 45.47 5.09
5 -5 0 37.34 3.56
5 -5 0 49.94 3.87
-5 5 0 43.53 5.76
-5 5 0 41.17 3.32
-5 5 0 40.40 3.55
4 -5 0 38.40 4.43
4 -5 0 37.37 3.28
4 -5 0 37.73 3.23
-4 5 0 38.15 4.57
-4 5 0 43.09 3.23
-4 5 0 35.80 2.99
3 -5 0 26.72 2.58
3 -5 0 29.31 2.69
3 -5 0 24.18 3.86
-3 5 0 34.53 2.62
-3 5 0 36.69 3.98
-3 5 0 33.03 2.58
2 -5 0 61.62 5.63
2 -5 0 65.49 4.44
2 -5 0 61.63 4.56
-2 5 0 64.35 5.48
-2 5 0 72.90 4.59
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4 6 19 2.03 2.39
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6 6 19 4.99 2.36
7 6 19 -8.34 2.31
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 25513
_shelx_res_file
;
TITL shelxt_a.res in P-1
shelx.res
created by SHELXL-2018/3 at 17:38:05 on 15-Apr-2022
CELL 0.71073 9.2135 9.4060 12.9032 79.866 70.000 67.753
ZERR 2.00 0.0004 0.0004 0.0005 0.002 0.002 0.002
LATT 1
SFAC C H N S CL PD
UNIT 38 40 4 2 4 2
TEMP -173.15
L.S. 10
acta
conf
bond $h
htab
EQIV $1 -x+1, -y+1, -z+1
HTAB N2 Cl2_$1
EQIV $2 x+1, y, z
HTAB C2 Cl1_$2
EQIV $3 -x+1, -y+1, -z+2
HTAB C5 Cl1_$3
HTAB C7 Cl1_$3
HTAB C11 Cl2
dfix 0.85 n2 h2n1 n2 h2n2
dfix 1.297 h2n1 h2n2
mpla 6 c6 c7 c8 c9 c10 c11
mpla 5 c1 c2 c3 c4 s1
mpla 3 c5 c6 n1
mpla 4 cl1 cl2 n1 n2 pd1
mpla 7 n2 c13 c14 c15 c16 c17 c18
WGHT 0.021100 0.152600
FVAR 0.18260
PD1 6 0.535721 0.534051 0.702403 11.00000 0.01898 0.01641 =
0.01739 0.00119 -0.00816 -0.00721
CL1 5 0.339222 0.702077 0.833631 11.00000 0.02533 0.02495 =
0.02265 -0.00323 -0.00689 -0.00709
CL2 5 0.712096 0.365980 0.565667 11.00000 0.02746 0.02170 =
0.02147 -0.00329 -0.00860 -0.00662
S1 4 0.859952 0.559902 0.705364 11.00000 0.03090 0.02965 =
0.02999 0.00545 -0.01131 -0.01588
N1 3 0.600244 0.377801 0.821902 11.00000 0.02173 0.01621 =
0.01734 0.00167 -0.00825 -0.00818
N2 3 0.470365 0.703589 0.587335 11.00000 0.02451 0.02128 =
0.02320 0.00222 -0.01266 -0.00775
H2N1 2 0.377382 0.769564 0.622218 11.00000 0.03195
H2N2 2 0.444170 0.673992 0.540023 11.00000 0.02832
C1 1 1.017274 0.587905 0.729680 11.00000 0.02529 0.02788 =
0.03887 -0.00497 -0.00207 -0.01502
AFIX 43
H1A 2 1.076419 0.650381 0.682505 11.00000 -1.20000
AFIX 0
C2 1 1.049578 0.511763 0.823450 11.00000 0.02453 0.03224 =
0.03678 -0.01030 -0.00776 -0.01178
AFIX 43
H2A 2 1.133321 0.516183 0.848589 11.00000 -1.20000
AFIX 0
C3 1 0.946742 0.425557 0.879816 11.00000 0.01451 0.01819 =
0.02694 -0.00465 -0.00314 -0.00707
AFIX 43
H3A 2 0.952608 0.364962 0.946424 11.00000 -1.20000
AFIX 0
C4 1 0.833419 0.441926 0.823237 11.00000 0.02186 0.01950 =
0.01782 0.00047 -0.00556 -0.00815
C5 1 0.715952 0.364959 0.861549 11.00000 0.02243 0.01672 =
0.01984 -0.00025 -0.00747 -0.00555
AFIX 43
H5A 2 0.724011 0.295542 0.924122 11.00000 -1.20000
AFIX 0
C6 1 0.493751 0.290030 0.876878 11.00000 0.01963 0.01648 =
0.02221 0.00222 -0.00889 -0.00606
C7 1 0.433485 0.279916 0.991094 11.00000 0.02320 0.02457 =
0.02272 -0.00257 -0.00664 -0.01040
AFIX 43
H7A 2 0.463677 0.329462 1.034377 11.00000 -1.20000
AFIX 0
C8 1 0.329626 0.197674 1.041481 11.00000 0.02287 0.02500 =
0.02149 -0.00242 -0.00354 -0.00821
AFIX 43
H8A 2 0.288941 0.191174 1.119823 11.00000 -1.20000
AFIX 0
C9 1 0.282937 0.124278 0.981123 11.00000 0.01894 0.01710 =
0.02959 0.00023 -0.00689 -0.00521
C10 1 0.347577 0.132323 0.866418 11.00000 0.02999 0.02367 =
0.02865 -0.00215 -0.01049 -0.01276
AFIX 43
H10A 2 0.320210 0.079781 0.823403 11.00000 -1.20000
AFIX 0
C11 1 0.451003 0.215619 0.814140 11.00000 0.02796 0.02820 =
0.01939 0.00073 -0.00917 -0.01269
AFIX 43
H11A 2 0.492453 0.221808 0.735826 11.00000 -1.20000
AFIX 0
C12 1 0.163059 0.041024 1.038157 11.00000 0.02585 0.02419 =
0.03976 0.00102 -0.00590 -0.01281
AFIX 137
H12A 2 0.190105 -0.017694 1.103815 11.00000 -1.50000
H12B 2 0.169958 -0.029332 0.987540 11.00000 -1.50000
H12C 2 0.051154 0.115955 1.060209 11.00000 -1.50000
AFIX 0
C13 1 0.593240 0.774977 0.533054 11.00000 0.02243 0.01693 =
0.02003 0.00336 -0.00959 -0.00595
C14 1 0.607711 0.880377 0.587729 11.00000 0.02527 0.01907 =
0.02020 0.00127 -0.00685 -0.00610
AFIX 43
H14A 2 0.539342 0.903607 0.661152 11.00000 -1.20000
AFIX 0
C15 1 0.722173 0.951914 0.535092 11.00000 0.02928 0.01942 =
0.02652 0.00112 -0.01272 -0.00893
AFIX 43
H15A 2 0.731007 1.025059 0.572709 11.00000 -1.20000
AFIX 0
C16 1 0.824042 0.918725 0.428551 11.00000 0.02108 0.02389 =
0.03010 0.00752 -0.01183 -0.00585
C17 1 0.809177 0.810006 0.376039 11.00000 0.02622 0.02808 =
0.02343 -0.00302 -0.00361 -0.00305
AFIX 43
H17A 2 0.878381 0.785164 0.303024 11.00000 -1.20000
AFIX 0
C18 1 0.695227 0.737298 0.428336 11.00000 0.03139 0.02317 =
0.02098 -0.00289 -0.00800 -0.00808
AFIX 43
H18A 2 0.687823 0.661983 0.391948 11.00000 -1.20000
AFIX 0
C19 1 0.947579 0.997660 0.368956 11.00000 0.02904 0.03282 =
0.04087 0.00728 -0.00925 -0.01403
AFIX 137
H19A 2 0.938923 1.073179 0.416289 11.00000 -1.50000
H19B 2 0.925215 1.050022 0.300474 11.00000 -1.50000
H19C 2 1.058806 0.921028 0.351413 11.00000 -1.50000
AFIX 0
HKLF 4
REM shelxt_a.res in P-1
REM wR2 = 0.0897, GooF = S = 1.041, Restrained GooF = 1.041 for all data
REM R1 = 0.0454 for 5166 Fo > 4sig(Fo) and 0.0850 for all 7379 data
REM 236 parameters refined using 3 restraints
END
WGHT 0.0209 0.1600
REM Instructions for potential hydrogen bonds
HTAB N2 Cl2_$1
HTAB C2 Cl1_$2
HTAB C5 Cl1_$3
HTAB C7 Cl1_$3
HTAB C11 Cl2
REM Highest difference peak 0.749, deepest hole -1.045, 1-sigma level 0.147
Q1 1 0.5825 0.5004 0.6093 11.00000 0.05 0.75
Q2 1 0.9477 0.4060 0.9257 11.00000 0.05 0.68
Q3 1 0.4423 0.6227 0.7726 11.00000 0.05 0.66
Q4 1 0.9051 0.4605 0.8720 11.00000 0.05 0.65
Q5 1 0.4650 0.5583 0.8155 11.00000 0.05 0.64
Q6 1 0.7821 0.4144 0.8503 11.00000 0.05 0.63
Q7 1 0.2769 0.7709 0.7946 11.00000 0.05 0.62
Q8 1 0.6150 1.1012 0.6321 11.00000 0.05 0.62
Q9 1 0.6387 0.4456 0.6390 11.00000 0.05 0.60
Q10 1 0.4158 0.5231 0.7113 11.00000 0.05 0.59
Q11 1 0.8368 0.5046 0.4585 11.00000 0.05 0.59
Q12 1 0.5293 0.3456 0.8649 11.00000 0.05 0.58
Q13 1 0.4775 0.6207 0.6365 11.00000 0.05 0.58
Q14 1 0.7265 0.9953 0.4822 11.00000 0.05 0.57
Q15 1 0.7556 0.3942 0.4951 11.00000 0.05 0.57
Q16 1 0.4165 0.7191 0.8510 11.00000 0.05 0.56
Q17 1 0.5017 0.5040 0.7268 11.00000 0.05 0.56
Q18 1 0.9359 0.3444 0.7570 11.00000 0.05 0.56
Q19 1 0.9607 0.3625 0.8779 11.00000 0.05 0.56
Q20 1 0.7980 0.5574 0.7947 11.00000 0.05 0.53
;
_shelx_res_checksum 38014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.53572(2) 0.53405(2) 0.70240(2) 0.01680(6) Uani d 1 . .
Cl Cl1 0.33922(8) 0.70208(8) 0.83363(6) 0.02463(14) Uani d 1 . .
Cl Cl2 0.71210(8) 0.36598(7) 0.56567(5) 0.02350(14) Uani d 1 . .
S S1 0.85995(9) 0.55990(9) 0.70536(6) 0.02886(16) Uani d 1 . .
N N1 0.6002(3) 0.3778(2) 0.82190(18) 0.0176(4) Uani d 1 . .
N N2 0.4704(3) 0.7036(3) 0.5873(2) 0.0220(5) Uani d 1 . .
H H2N1 0.377(3) 0.770(3) 0.622(2) 0.032(9) Uiso d 1 . .
H H2N2 0.444(3) 0.674(3) 0.5400(19) 0.028(9) Uiso d 1 . .
C C1 1.0173(4) 0.5879(3) 0.7297(3) 0.0305(7) Uani d 1 . .
H H1A 1.076419 0.650381 0.682505 0.037 Uiso calc 1 . .
C C2 1.0496(3) 0.5118(3) 0.8234(3) 0.0298(7) Uani d 1 . .
H H2A 1.133321 0.516183 0.848589 0.036 Uiso calc 1 . .
C C3 0.9467(3) 0.4256(3) 0.8798(2) 0.0198(5) Uani d 1 . .
H H3A 0.952608 0.364962 0.946424 0.024 Uiso calc 1 . .
C C4 0.8334(3) 0.4419(3) 0.8232(2) 0.0197(5) Uani d 1 . .
C C5 0.7160(3) 0.3650(3) 0.8615(2) 0.0198(5) Uani d 1 . .
H H5A 0.724011 0.295542 0.924122 0.024 Uiso calc 1 . .
C C6 0.4938(3) 0.2900(3) 0.8769(2) 0.0192(5) Uani d 1 . .
C C7 0.4335(3) 0.2799(3) 0.9911(2) 0.0227(6) Uani d 1 . .
H H7A 0.463677 0.329462 1.034377 0.027 Uiso calc 1 . .
C C8 0.3296(3) 0.1977(3) 1.0415(2) 0.0238(6) Uani d 1 . .
H H8A 0.288941 0.191174 1.119823 0.029 Uiso calc 1 . .
C C9 0.2829(3) 0.1243(3) 0.9811(2) 0.0225(6) Uani d 1 . .
C C10 0.3476(3) 0.1323(3) 0.8664(2) 0.0258(6) Uani d 1 . .
H H10A 0.320210 0.079781 0.823403 0.031 Uiso calc 1 . .
C C11 0.4510(3) 0.2156(3) 0.8141(2) 0.0240(6) Uani d 1 . .
H H11A 0.492453 0.221808 0.735826 0.029 Uiso calc 1 . .
C C12 0.1631(3) 0.0410(3) 1.0382(3) 0.0301(7) Uani d 1 . .
H H12A 0.190105 -0.017694 1.103815 0.045 Uiso calc 1 . .
H H12B 0.169958 -0.029332 0.987540 0.045 Uiso calc 1 . .
H H12C 0.051154 0.115955 1.060209 0.045 Uiso calc 1 . .
C C13 0.5932(3) 0.7750(3) 0.5331(2) 0.0198(5) Uani d 1 . .
C C14 0.6077(3) 0.8804(3) 0.5877(2) 0.0223(6) Uani d 1 . .
H H14A 0.539342 0.903607 0.661152 0.027 Uiso calc 1 . .
C C15 0.7222(3) 0.9519(3) 0.5351(2) 0.0240(6) Uani d 1 . .
H H15A 0.731007 1.025059 0.572709 0.029 Uiso calc 1 . .
C C16 0.8240(3) 0.9187(3) 0.4286(2) 0.0257(6) Uani d 1 . .
C C17 0.8092(4) 0.8100(3) 0.3760(2) 0.0287(6) Uani d 1 . .
H H17A 0.878381 0.785164 0.303024 0.034 Uiso calc 1 . .
C C18 0.6952(3) 0.7373(3) 0.4283(2) 0.0253(6) Uani d 1 . .
H H18A 0.687823 0.661983 0.391948 0.030 Uiso calc 1 . .
C C19 0.9476(4) 0.9977(4) 0.3690(3) 0.0348(7) Uani d 1 . .
H H19A 0.938923 1.073179 0.416289 0.052 Uiso calc 1 . .
H H19B 0.925215 1.050022 0.300474 0.052 Uiso calc 1 . .
H H19C 1.058806 0.921028 0.351413 0.052 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 0.01898(10) 0.01641(10) 0.01739(10) -0.00721(7) -0.00816(8) 0.00119(7)
Cl1 0.0253(3) 0.0249(3) 0.0226(3) -0.0071(3) -0.0069(3) -0.0032(3)
Cl2 0.0275(3) 0.0217(3) 0.0215(3) -0.0066(3) -0.0086(3) -0.0033(2)
S1 0.0309(4) 0.0297(4) 0.0300(4) -0.0159(3) -0.0113(3) 0.0054(3)
N1 0.0217(11) 0.0162(10) 0.0173(11) -0.0082(9) -0.0082(9) 0.0017(8)
N2 0.0245(12) 0.0213(12) 0.0232(13) -0.0078(10) -0.0127(11) 0.0022(9)
C1 0.0253(15) 0.0279(15) 0.0389(18) -0.0150(12) -0.0021(14) -0.0050(13)
C2 0.0245(15) 0.0322(16) 0.0368(18) -0.0118(12) -0.0078(14) -0.0103(13)
C3 0.0145(12) 0.0182(12) 0.0269(14) -0.0071(10) -0.0031(11) -0.0047(10)
C4 0.0219(13) 0.0195(12) 0.0178(13) -0.0081(10) -0.0056(11) 0.0005(10)
C5 0.0224(13) 0.0167(12) 0.0198(13) -0.0055(10) -0.0075(11) -0.0003(10)
C6 0.0196(13) 0.0165(12) 0.0222(14) -0.0061(10) -0.0089(11) 0.0022(10)
C7 0.0232(14) 0.0246(14) 0.0227(14) -0.0104(11) -0.0066(12) -0.0026(11)
C8 0.0229(14) 0.0250(14) 0.0215(14) -0.0082(11) -0.0035(12) -0.0024(11)
C9 0.0189(13) 0.0171(12) 0.0296(15) -0.0052(10) -0.0069(12) 0.0002(11)
C10 0.0300(15) 0.0237(14) 0.0287(16) -0.0128(12) -0.0105(13) -0.0021(11)
C11 0.0280(15) 0.0282(14) 0.0194(14) -0.0127(12) -0.0092(12) 0.0007(11)
C12 0.0258(15) 0.0242(14) 0.0398(18) -0.0128(12) -0.0059(14) 0.0010(13)
C13 0.0224(13) 0.0169(12) 0.0200(13) -0.0059(10) -0.0096(11) 0.0034(10)
C14 0.0253(14) 0.0191(13) 0.0202(14) -0.0061(11) -0.0068(12) 0.0013(10)
C15 0.0293(15) 0.0194(13) 0.0265(15) -0.0089(11) -0.0127(13) 0.0011(11)
C16 0.0211(13) 0.0239(14) 0.0301(16) -0.0059(11) -0.0118(13) 0.0075(11)
C17 0.0262(15) 0.0281(15) 0.0234(15) -0.0030(12) -0.0036(13) -0.0030(12)
C18 0.0314(15) 0.0232(14) 0.0210(14) -0.0081(12) -0.0080(13) -0.0029(11)
C19 0.0290(16) 0.0328(17) 0.0409(19) -0.0140(13) -0.0093(15) 0.0073(14)
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'
S S 0.1246 0.1234 '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'
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
N1 Pd1 N2 . . 176.02(9) y
N1 Pd1 Cl1 . . 90.55(6) y
N2 Pd1 Cl1 . . 86.64(7) y
N1 Pd1 Cl2 . . 92.04(6) y
N2 Pd1 Cl2 . . 91.00(7) y
Cl1 Pd1 Cl2 . . 174.53(2) y
C1 S1 C4 . . 91.29(14) y
C5 N1 C6 . . 118.0(2) ?
C5 N1 Pd1 . . 124.71(18) ?
C6 N1 Pd1 . . 116.66(15) ?
C13 N2 Pd1 . . 113.09(16) ?
C13 N2 H2N1 . . 112(2) ?
Pd1 N2 H2N1 . . 106(2) ?
C13 N2 H2N2 . . 110(2) ?
Pd1 N2 H2N2 . . 113(2) ?
H2N1 N2 H2N2 . . 102(2) ?
C2 C1 S1 . . 113.1(2) ?
C2 C1 H1A . . 123.4 ?
S1 C1 H1A . . 123.4 ?
C1 C2 C3 . . 113.4(3) ?
C1 C2 H2A . . 123.3 ?
C3 C2 H2A . . 123.3 ?
C2 C3 C4 . . 110.5(2) ?
C2 C3 H3A . . 124.7 ?
C4 C3 H3A . . 124.7 ?
C3 C4 C5 . . 122.3(2) ?
C3 C4 S1 . . 111.66(19) ?
C5 C4 S1 . . 126.0(2) ?
N1 C5 C4 . . 128.2(2) ?
N1 C5 H5A . . 115.9 ?
C4 C5 H5A . . 115.9 ?
C7 C6 C11 . . 119.9(2) ?
C7 C6 N1 . . 120.8(2) ?
C11 C6 N1 . . 119.3(2) ?
C8 C7 C6 . . 119.6(3) ?
C8 C7 H7A . . 120.2 ?
C6 C7 H7A . . 120.2 ?
C7 C8 C9 . . 121.8(3) ?
C7 C8 H8A . . 119.1 ?
C9 C8 H8A . . 119.1 ?
C8 C9 C10 . . 118.0(2) ?
C8 C9 C12 . . 120.7(3) ?
C10 C9 C12 . . 121.3(3) ?
C11 C10 C9 . . 121.1(3) ?
C11 C10 H10A . . 119.5 ?
C9 C10 H10A . . 119.5 ?
C10 C11 C6 . . 119.6(3) ?
C10 C11 H11A . . 120.2 ?
C6 C11 H11A . . 120.2 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C18 C13 C14 . . 120.4(3) ?
C18 C13 N2 . . 120.1(2) ?
C14 C13 N2 . . 119.5(2) ?
C13 C14 C15 . . 119.7(3) ?
C13 C14 H14A . . 120.1 ?
C15 C14 H14A . . 120.1 ?
C14 C15 C16 . . 121.1(3) ?
C14 C15 H15A . . 119.4 ?
C16 C15 H15A . . 119.4 ?
C15 C16 C17 . . 118.1(3) ?
C15 C16 C19 . . 121.9(3) ?
C17 C16 C19 . . 120.0(3) ?
C18 C17 C16 . . 121.2(3) ?
C18 C17 H17A . . 119.4 ?
C16 C17 H17A . . 119.4 ?
C13 C18 C17 . . 119.5(3) ?
C13 C18 H18A . . 120.3 ?
C17 C18 H18A . . 120.3 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 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 N1 . 2.015(2) y
Pd1 N2 . 2.040(2) y
Pd1 Cl1 . 2.3067(7) y
Pd1 Cl2 . 2.3082(7) y
S1 C1 . 1.702(3) y
S1 C4 . 1.721(3) y
N1 C5 . 1.291(3) ?
N1 C6 . 1.442(3) ?
N2 C13 . 1.446(3) ?
N2 H2N1 . 0.868(16) ?
N2 H2N2 . 0.848(16) ?
C1 C2 . 1.358(4) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.410(4) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.417(4) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.429(3) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.386(4) ?
C6 C11 . 1.388(4) ?
C7 C8 . 1.376(4) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.383(4) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.394(4) ?
C9 C12 . 1.507(4) ?
C10 C11 . 1.384(4) ?
C10 H10A . 0.9500 ?
C11 H11A . 0.9500 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C18 . 1.372(4) ?
C13 C14 . 1.382(4) ?
C14 C15 . 1.383(4) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.384(4) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.392(4) ?
C16 C19 . 1.509(4) ?
C17 C18 . 1.386(4) ?
C17 H17A . 0.9500 ?
C18 H18A . 0.9500 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
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
N2 H2N2 Cl2 2_666 0.848(16) 2.451(19) 3.273(2) 163(2) yes
C2 H2A Cl1 1_655 0.95 2.97 3.779(3) 143.6 yes
C5 H5A Cl1 2_667 0.95 2.98 3.759(3) 140.1 yes
C7 H7A Cl1 2_667 0.95 2.80 3.629(3) 147.0 yes
C11 H11A Cl2 . 0.95 2.96 3.711(3) 137.2 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
C4 S1 C1 C2 . . . . -0.2(3) ?
S1 C1 C2 C3 . . . . 0.4(3) ?
C1 C2 C3 C4 . . . . -0.4(3) ?
C2 C3 C4 C5 . . . . 179.1(2) ?
C2 C3 C4 S1 . . . . 0.3(3) ?
C1 S1 C4 C3 . . . . -0.1(2) ?
C1 S1 C4 C5 . . . . -178.9(3) ?
C6 N1 C5 C4 . . . . -178.6(2) ?
Pd1 N1 C5 C4 . . . . -7.9(4) ?
C3 C4 C5 N1 . . . . 175.2(3) ?
S1 C4 C5 N1 . . . . -6.2(4) ?
C5 N1 C6 C7 . . . . 43.1(3) ?
Pd1 N1 C6 C7 . . . . -128.3(2) ?
C5 N1 C6 C11 . . . . -137.2(3) ?
Pd1 N1 C6 C11 . . . . 51.4(3) ?
C11 C6 C7 C8 . . . . -0.9(4) ?
N1 C6 C7 C8 . . . . 178.8(2) ?
C6 C7 C8 C9 . . . . -0.1(4) ?
C7 C8 C9 C10 . . . . 1.6(4) ?
C7 C8 C9 C12 . . . . -177.2(2) ?
C8 C9 C10 C11 . . . . -2.2(4) ?
C12 C9 C10 C11 . . . . 176.6(3) ?
C9 C10 C11 C6 . . . . 1.2(4) ?
C7 C6 C11 C10 . . . . 0.3(4) ?
N1 C6 C11 C10 . . . . -179.4(2) ?
Pd1 N2 C13 C18 . . . . 102.6(2) ?
Pd1 N2 C13 C14 . . . . -76.9(3) ?
C18 C13 C14 C15 . . . . 2.1(4) ?
N2 C13 C14 C15 . . . . -178.3(2) ?
C13 C14 C15 C16 . . . . -0.6(4) ?
C14 C15 C16 C17 . . . . -0.6(4) ?
C14 C15 C16 C19 . . . . 178.9(2) ?
C15 C16 C17 C18 . . . . 0.3(4) ?
C19 C16 C17 C18 . . . . -179.1(3) ?
C14 C13 C18 C17 . . . . -2.4(4) ?
N2 C13 C18 C17 . . . . 178.1(2) ?
C16 C17 C18 C13 . . . . 1.1(4) ?
_cod_database_fobs_code 2244098