#------------------------------------------------------------------------------
#$Date: 2018-02-21 09:12:39 +0200 (Wed, 21 Feb 2018) $
#$Revision: 206531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242391.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_2242391
loop_
_publ_author_name
'Vincent, Collin J.'
'Giles, Ian D.'
'Deschamps, Jeffrey R.'
_publ_section_title
;
Two Cu^II^ complexes of 3,4,5-trimethyl-1H-pyrazole
;
_journal_coeditor_code VM2208
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 357
_journal_page_last 362
_journal_paper_doi 10.1107/S2056989018002359
_journal_volume 74
_journal_year 2018
_chemical_formula_iupac '[Cu2 Cl4 (C6 H10 N2)4]'
_chemical_formula_moiety 'C24 H40 Cl4 Cu2 N8'
_chemical_formula_sum 'C24 H40 Cl4 Cu2 N8'
_chemical_formula_weight 709.52
_chemical_name_systematic
;
Di-\m-chlorido-bis[chloridobis(3,4,5-trimethyl-1H-pyrazole-\
\kN^2^)copper(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'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 85.408(4)
_cell_angle_beta 69.978(4)
_cell_angle_gamma 64.097(4)
_cell_formula_units_Z 1
_cell_length_a 8.887(3)
_cell_length_b 9.460(3)
_cell_length_c 11.214(3)
_cell_measurement_reflns_used 1932
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 55.074
_cell_measurement_theta_min 5.780
_cell_volume 794.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014) and XPREP (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and XSEED (Barbour, 2001)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and XSEED (Barbour, 2001)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature 150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type 'Bruker SMART APEXII CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0480
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 7770
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.604
_diffrn_reflns_theta_min 3.747
_exptl_absorpt_coefficient_mu 1.704
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.6603
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.484
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 366
_exptl_crystal_size_max 0.065
_exptl_crystal_size_mid 0.049
_exptl_crystal_size_min 0.025
_refine_diff_density_max 0.874
_refine_diff_density_min -0.621
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.881
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 180
_refine_ls_number_reflns 3620
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.881
_refine_ls_R_factor_all 0.0844
_refine_ls_R_factor_gt 0.0457
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1188
_refine_ls_wR_factor_ref 0.1378
_reflns_number_gt 2472
_reflns_number_total 3620
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2208sup1.cif
_cod_data_source_block 1
_cod_database_code 2242391
_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 0.897
_shelx_estimated_absorpt_t_max 0.959
_shelx_hkl_file
;
-1 0 0 -0.38 0.40
1 0 0 -0.16 0.48
-2 0 0 110.18 3.03
2 0 0 110.99 3.08
-3 0 0 21.14 1.63
3 0 0 24.40 2.20
-4 0 0 291.20 6.61
4 0 0 294.07 6.83
-5 0 0 75.51 3.20
5 0 0 80.44 3.55
-6 0 0 132.69 4.45
6 0 0 134.37 4.96
-7 0 0 1.24 1.85
7 0 0 1.90 2.39
8 0 0 18.29 3.33
9 0 0 -7.22 3.38
9 -1 0 -1.23 3.58
8 -1 0 -2.08 2.99
7 -1 0 11.53 2.76
-7 1 0 14.21 2.43
6 -1 0 113.36 4.98
-6 1 0 109.56 4.54
5 -1 0 25.43 2.32
-5 1 0 23.62 2.20
4 -1 0 6.90 1.50
-4 1 0 6.28 1.54
3 -1 0 25.35 2.25
-3 1 0 23.17 2.37
2 -1 0 168.37 4.09
-2 1 0 170.25 4.25
1 -1 0 346.26 6.76
-1 1 0 339.20 6.97
0 -1 0 0.21 0.33
0 1 0 0.16 0.44
0 1 0 -0.47 0.33
0 1 0 0.02 0.36
-1 -1 0 -0.94 0.39
1 1 0 -0.76 0.46
-2 -1 0 35.79 1.77
-2 -1 0 28.91 1.59
2 1 0 23.76 1.90
2 1 0 28.97 1.63
-3 -1 0 228.09 4.95
-3 -1 0 223.67 4.98
3 1 0 232.04 4.80
3 1 0 226.95 5.27
-4 -1 0 374.41 7.85
-4 -1 0 379.35 7.89
4 1 0 376.46 8.27
4 1 0 381.00 7.57
-5 -1 0 144.30 4.03
-5 -1 0 148.30 4.07
5 1 0 149.38 3.59
5 1 0 142.85 4.55
-6 -1 0 6.74 1.52
6 1 0 3.29 1.71
-7 -1 0 8.59 1.81
7 1 0 10.51 2.46
8 1 0 17.84 3.35
9 1 0 7.84 3.55
10 1 0 0.87 4.05
8 -2 0 21.88 3.89
7 -2 0 29.17 3.56
-7 2 0 30.26 3.24
6 -2 0 143.95 5.76
-6 2 0 143.05 5.49
5 -2 0 0.48 1.77
-5 2 0 1.72 1.80
4 -2 0 25.06 2.66
-4 2 0 21.57 2.20
3 -2 0 120.17 3.74
-3 2 0 120.45 4.03
2 -2 0 611.12 12.02
-2 2 0 608.00 12.39
1 -2 0 311.44 6.29
0 -2 0 58.67 1.61
0 -2 0 57.29 1.81
0 2 0 51.14 2.27
0 2 0 57.59 1.84
-1 -2 0 246.76 4.99
1 2 0 251.54 5.17
-2 -2 0 521.17 10.47
-2 -2 0 531.98 10.41
2 2 0 591.61 10.62
-3 -2 0 191.05 4.19
-3 -2 0 186.68 4.31
3 2 0 187.26 4.36
3 2 0 184.96 4.53
-4 -2 0 435.49 8.84
-4 -2 0 435.47 8.78
4 2 0 431.76 9.19
4 2 0 438.69 8.81
-5 -2 0 109.28 3.24
-5 -2 0 111.09 3.42
5 2 0 110.27 3.20
5 2 0 111.76 3.94
-6 -2 0 64.11 2.74
-6 -2 0 63.72 3.09
6 2 0 66.76 2.71
6 2 0 63.56 3.56
-7 -2 0 28.30 2.41
-7 -2 0 26.17 3.17
7 2 0 27.20 2.74
7 2 0 26.95 2.45
8 2 0 34.19 3.58
9 2 0 17.72 3.84
10 2 0 -2.32 3.75
8 -3 0 18.65 3.81
7 -3 0 14.11 3.26
-7 3 0 16.35 3.11
6 -3 0 48.15 4.68
-6 3 0 58.98 4.67
5 -3 0 0.44 2.01
-5 3 0 2.49 2.19
4 -3 0 177.99 5.30
-4 3 0 173.28 5.67
3 -3 0 24.21 2.41
-3 3 0 19.94 2.14
2 -3 0 270.84 6.06
-2 3 0 271.79 6.70
1 -3 0 114.08 2.97
1 -3 0 110.94 3.48
1 -3 0 113.86 3.21
-1 3 0 110.51 3.78
-1 3 0 111.06 2.74
0 -3 0 351.47 6.92
0 -3 0 351.43 7.17
0 3 0 364.27 7.12
-1 -3 0 135.52 3.30
1 3 0 137.27 3.47
-2 -3 0 906.19 17.37
2 3 0 939.45 17.57
-3 -3 0 97.15 2.95
-3 -3 0 97.12 2.79
3 3 0 96.51 3.05
3 3 0 103.11 3.14
-4 -3 0 106.59 3.21
-4 -3 0 107.72 3.11
4 3 0 108.56 3.41
4 3 0 111.27 3.54
-5 -3 0 62.13 2.65
-5 -3 0 64.04 2.66
5 3 0 64.79 2.72
5 3 0 64.32 3.16
-6 -3 0 103.35 3.20
-6 -3 0 105.93 3.67
6 3 0 105.10 4.23
6 3 0 101.94 3.52
-7 -3 0 -1.24 1.76
7 3 0 -0.41 1.96
7 3 0 -0.92 1.52
-8 -3 0 32.00 2.82
8 3 0 32.53 3.46
8 3 0 40.38 4.09
9 3 0 35.12 4.12
10 3 0 2.69 3.81
7 -4 0 3.40 3.14
6 -4 0 0.88 2.66
-6 4 0 1.58 2.77
5 -4 0 5.99 2.43
-5 4 0 6.74 2.70
4 -4 0 71.25 4.00
-4 4 0 64.36 4.42
3 -4 0 103.39 3.82
-3 4 0 97.90 4.49
2 -4 0 100.75 3.26
2 -4 0 92.74 3.69
2 -4 0 99.45 3.48
-2 4 0 98.17 4.08
1 -4 0 -0.44 1.14
1 -4 0 -0.06 1.24
-1 4 0 -2.48 1.61
-1 4 0 0.07 0.97
0 -4 0 227.78 4.76
0 -4 0 224.54 5.16
0 4 0 233.74 5.09
-1 -4 0 133.13 3.57
1 4 0 133.54 3.62
-2 -4 0 124.40 3.37
2 4 0 126.88 3.63
-3 -4 0 118.61 3.36
3 4 0 119.23 3.65
-4 -4 0 36.09 2.05
-4 -4 0 36.77 2.47
4 4 0 34.38 2.46
4 4 0 34.74 2.62
-5 -4 0 95.92 3.18
-5 -4 0 101.53 3.50
5 4 0 107.43 3.72
5 4 0 103.67 3.58
-6 -4 0 90.75 3.60
-6 -4 0 87.54 3.20
6 4 0 89.42 4.04
6 4 0 91.97 3.54
-7 -4 0 40.44 3.28
7 4 0 36.19 3.08
7 4 0 35.36 3.00
-8 -4 0 4.64 2.21
8 4 0 2.00 2.63
8 4 0 5.64 1.99
-9 -4 0 10.22 2.65
9 4 0 13.64 3.49
10 4 0 1.66 3.65
6 -5 0 63.52 4.62
6 -5 0 47.83 4.09
6 -5 0 58.76 5.33
5 -5 0 21.94 3.37
5 -5 0 21.91 3.02
5 -5 0 20.48 2.74
4 -5 0 148.06 5.31
4 -5 0 151.09 5.56
4 -5 0 144.28 5.87
-4 5 0 149.60 6.32
3 -5 0 6.09 1.80
3 -5 0 2.01 1.99
3 -5 0 3.23 1.86
-3 5 0 2.15 2.38
2 -5 0 -1.61 1.42
2 -5 0 1.64 1.35
2 -5 0 -0.99 1.62
-2 5 0 0.78 1.97
1 -5 0 2.61 1.37
1 -5 0 3.71 1.13
-1 5 0 1.49 1.10
0 -5 0 682.73 12.99
0 -5 0 623.02 12.49
-1 -5 0 96.79 3.23
1 5 0 93.50 3.17
-2 -5 0 51.81 2.49
2 5 0 54.84 2.79
-3 -5 0 30.22 2.19
3 5 0 26.58 2.53
-4 -5 0 54.64 2.48
-4 -5 0 55.42 2.50
4 5 0 53.45 2.63
4 5 0 55.24 2.93
-5 -5 0 50.54 2.95
-5 -5 0 47.98 2.48
5 5 0 54.02 3.05
5 5 0 51.56 2.93
-6 -5 0 78.23 3.38
-6 -5 0 98.59 3.80
6 5 0 96.90 3.89
6 5 0 96.57 3.99
-7 -5 0 30.85 2.54
7 5 0 29.85 2.56
7 5 0 33.58 2.94
-8 -5 0 7.71 2.31
8 5 0 7.86 2.26
8 5 0 3.93 2.66
-9 -5 0 4.00 2.55
9 5 0 1.39 3.03
9 5 0 -1.38 2.18
-10 -5 0 9.34 3.00
10 5 0 6.25 3.78
6 -6 0 34.34 3.64
6 -6 0 23.05 3.95
5 -6 0 19.56 2.98
5 -6 0 24.41 3.66
5 -6 0 20.17 3.52
4 -6 0 22.06 2.89
4 -6 0 21.54 2.74
4 -6 0 20.43 3.17
3 -6 0 10.30 2.57
3 -6 0 14.97 2.25
3 -6 0 13.74 2.37
2 -6 0 37.63 3.27
2 -6 0 45.94 3.35
1 -6 0 78.81 3.06
1 -6 0 77.54 3.41
-1 6 0 73.67 2.86
0 -6 0 226.21 5.09
0 -6 0 237.99 5.82
0 6 0 227.19 5.48
-2 -6 0 2.13 1.33
2 6 0 0.03 1.45
-3 -6 0 7.64 1.46
3 6 0 6.82 1.78
-4 -6 0 180.50 4.71
4 6 0 176.56 4.39
4 6 0 183.63 5.17
-5 -6 0 142.41 4.21
-5 -6 0 147.81 4.40
5 6 0 145.02 4.29
5 6 0 149.18 4.78
-6 -6 0 4.92 1.90
6 6 0 6.94 2.06
6 6 0 4.36 1.85
-7 -6 0 80.17 4.20
7 6 0 77.03 4.52
7 6 0 83.54 4.33
-8 -6 0 -0.73 2.16
8 6 0 1.70 2.53
8 6 0 0.78 2.27
-9 -6 0 4.87 2.60
9 6 0 5.59 3.10
9 6 0 9.04 2.62
-10 -6 0 5.34 2.95
10 6 0 10.38 3.73
5 -7 0 8.00 2.92
5 -7 0 8.10 3.54
4 -7 0 -0.36 2.43
3 -7 0 -1.01 2.23
2 -7 0 99.75 4.48
1 -7 0 108.93 4.37
-1 7 0 98.79 3.85
0 -7 0 24.15 2.41
0 7 0 27.40 2.64
-1 -7 0 4.67 1.76
1 7 0 4.23 1.83
-2 -7 0 73.13 3.23
-3 -7 0 55.34 3.13
3 7 0 60.44 3.39
-4 -7 0 60.64 2.96
4 7 0 56.98 3.49
-5 -7 0 65.81 3.38
-5 -7 0 66.07 3.24
5 7 0 69.75 3.90
5 7 0 68.71 3.03
-6 -7 0 4.82 2.11
6 7 0 4.38 2.20
6 7 0 2.16 1.81
-7 -7 0 -1.60 2.11
7 7 0 1.02 2.35
7 7 0 -1.12 2.09
-8 -7 0 4.16 2.42
8 7 0 6.03 2.56
8 7 0 4.66 2.61
-9 -7 0 25.11 3.18
9 7 0 23.79 3.41
9 7 0 18.34 3.01
-10 -7 0 3.31 2.98
10 7 0 2.35 3.52
10 7 0 4.46 2.83
4 -8 0 17.57 3.17
3 -8 0 2.94 2.58
2 -8 0 92.46 4.81
1 -8 0 71.27 4.35
0 -8 0 6.01 2.22
0 8 0 8.11 1.93
-1 -8 0 6.97 2.15
1 8 0 15.69 2.30
-2 -8 0 193.84 5.57
2 8 0 189.85 5.65
-3 -8 0 90.87 4.05
3 8 0 85.55 4.10
-4 -8 0 76.15 3.86
4 8 0 76.99 4.12
-5 -8 0 53.08 3.51
5 8 0 54.88 3.98
-6 -8 0 8.30 2.28
6 8 0 11.86 2.56
-7 -8 0 2.59 2.34
7 8 0 -0.28 2.60
-8 -8 0 16.25 2.81
8 8 0 18.30 3.09
-9 -8 0 38.42 3.53
9 8 0 41.22 3.91
-10 -8 0 7.16 3.19
10 8 0 3.70 3.11
3 -9 0 23.28 3.41
2 -9 0 13.16 2.93
1 -9 0 11.69 2.87
0 -9 0 23.97 2.83
-1 -9 0 21.51 2.69
1 9 0 20.59 2.50
-2 -9 0 17.46 2.47
2 9 0 20.39 2.67
3 9 0 106.02 4.77
-4 -9 0 2.30 2.20
4 9 0 -1.30 2.24
-5 -9 0 5.82 2.23
5 9 0 1.32 2.51
-6 -9 0 11.38 2.47
6 9 0 16.00 2.89
-7 -9 0 39.52 3.33
7 9 0 40.94 3.57
-8 -9 0 1.45 2.64
8 9 0 4.36 2.87
-9 -9 0 21.06 3.29
9 9 0 18.74 3.41
-10 -9 0 -2.42 3.03
10 9 0 1.72 3.24
1 -10 0 2.81 2.92
0 -10 0 15.47 3.01
-1 -10 0 43.59 3.52
-2 -10 0 20.07 2.86
2 10 0 24.61 2.88
-3 -10 0 13.91 2.66
3 10 0 16.35 2.89
-4 -10 0 6.49 2.51
4 10 0 8.70 2.82
-5 -10 0 7.47 2.53
5 10 0 9.51 2.77
-6 -10 0 17.05 2.81
6 10 0 18.61 3.12
-7 -10 0 67.38 4.80
7 10 0 62.62 5.20
-8 -10 0 -0.77 2.77
8 10 0 0.13 3.01
-9 -10 0 -4.32 2.93
9 10 0 0.97 3.14
0 -11 0 34.40 3.90
-1 -11 0 41.76 3.76
-2 -11 0 -0.73 2.66
2 11 0 2.26 2.58
-3 -11 0 8.97 2.86
3 11 0 8.96 2.86
-4 -11 0 22.79 3.07
4 11 0 21.17 3.22
-5 -11 0 17.20 3.02
5 11 0 23.82 3.40
-6 -11 0 -2.85 2.64
6 11 0 2.92 3.05
-7 -11 0 12.98 3.11
7 11 0 13.03 3.29
-8 -11 0 -5.87 2.97
8 11 0 2.56 3.31
-3 -12 0 3.01 3.06
3 12 0 3.34 2.91
-4 -12 0 6.64 3.03
4 12 0 6.23 3.09
-5 -12 0 23.26 3.45
5 12 0 32.33 3.91
-6 -12 0 -1.36 2.99
6 12 0 5.76 3.34
6 12 -1 5.08 3.43
-6 -12 1 4.94 3.12
5 12 -1 71.79 5.50
-5 -12 1 66.20 5.40
4 12 -1 18.74 3.46
-4 -12 1 17.38 3.30
3 12 -1 13.39 3.33
-3 -12 1 5.13 3.06
8 11 -1 5.92 3.52
-8 -11 1 0.20 3.12
7 11 -1 37.27 3.93
-7 -11 1 31.19 3.51
6 11 -1 10.65 3.26
-6 -11 1 6.12 2.84
5 11 -1 44.22 3.84
-5 -11 1 36.85 3.50
4 11 -1 10.61 3.01
-4 -11 1 10.07 2.89
3 11 -1 10.20 2.93
-3 -11 1 5.75 2.69
2 11 -1 8.33 2.96
-2 -11 1 1.86 2.71
-1 -11 1 30.16 3.49
0 -11 1 19.48 3.58
9 10 -1 2.24 3.20
-9 -10 1 0.31 3.07
8 10 -1 -0.48 2.95
-8 -10 1 0.99 2.85
7 10 -1 44.16 3.91
-7 -10 1 52.16 3.82
6 10 -1 70.88 5.10
-6 -10 1 73.99 4.85
5 10 -1 22.97 3.16
-5 -10 1 21.64 2.92
4 10 -1 3.11 2.65
-4 -10 1 -0.83 2.42
3 10 -1 25.03 3.06
-3 -10 1 19.76 2.76
2 10 -1 26.52 3.05
-2 -10 1 25.83 2.92
1 10 -1 48.22 4.14
-1 -10 1 43.71 3.50
0 -10 1 29.47 3.29
1 -10 1 9.16 3.01
9 9 -1 26.05 3.65
-9 -9 1 25.20 3.42
8 9 -1 2.53 2.86
-8 -9 1 3.12 2.73
7 9 -1 33.43 3.52
-7 -9 1 31.11 3.17
6 9 -1 9.99 2.84
-6 -9 1 10.55 2.48
5 9 -1 2.29 2.37
-5 -9 1 7.49 2.25
-5 -9 1 4.40 2.25
4 9 -1 0.39 2.37
-4 -9 1 0.32 2.20
3 9 -1 117.75 5.00
-3 -9 1 119.44 4.75
2 9 -1 44.17 3.82
-2 -9 1 41.92 3.08
1 9 -1 11.78 2.46
-1 -9 1 12.55 2.49
0 9 -1 25.34 2.66
0 -9 1 23.90 2.86
1 -9 1 13.05 2.90
2 -9 1 8.08 2.87
3 -9 1 2.26 2.82
10 8 -1 6.41 3.12
-10 -8 1 -0.32 2.96
9 8 -1 44.54 3.83
-9 -8 1 35.07 3.57
8 8 -1 36.41 3.58
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3 0 14 -11.52 4.50
-4 0 -14 29.36 3.78
4 0 14 15.06 5.22
5 0 14 20.67 3.23
5 0 14 11.29 4.78
6 0 14 11.94 3.19
-2 -1 -14 9.14 3.77
2 1 14 -1.72 5.29
2 1 14 16.01 3.21
-3 -1 -14 2.74 3.42
3 1 14 12.82 3.12
3 1 14 -3.02 4.98
-4 -1 -14 23.91 3.78
4 1 14 15.42 5.06
4 1 14 31.14 3.67
5 1 14 -2.40 4.54
5 1 14 17.86 3.37
6 1 14 3.08 3.09
-2 -2 -14 32.38 4.43
2 2 14 31.55 5.62
2 2 14 34.50 3.93
-3 -2 -14 17.53 3.91
3 2 14 7.54 4.96
3 2 14 16.10 3.46
-4 -2 -14 45.72 4.40
4 2 14 39.03 5.79
4 2 14 49.07 4.27
-5 -2 -14 20.81 3.78
5 2 14 23.33 3.85
6 2 14 0.19 3.19
-3 -3 -14 19.60 3.98
3 3 14 25.09 5.00
3 3 14 22.06 3.76
-4 -3 -14 6.93 3.53
4 3 14 1.42 4.45
4 3 14 -0.80 3.24
-5 -3 -14 0.96 3.24
5 3 14 -1.58 3.13
6 3 14 23.07 3.85
-4 -4 -14 -2.56 3.51
4 4 14 1.54 3.28
4 4 14 7.80 4.28
-5 -4 -14 -0.43 3.37
5 4 14 -6.41 3.13
6 4 14 31.15 3.99
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 38474
_shelx_res_file
;
C:\Users\igiles\Desktop\Structure_1.res created by SHELXL-2014/7
REM dtra183_p1 in P1 New: P-1
REM R1 = 0.0468 for 2473 Fo > 4sig(Fo) and 0.0902 for all 3625 data
REM 180 parameters refined using 0 restraints
REM Instructions for potential hydrogen bonds
REM Highest difference peak 0.803, deepest hole -1.310, 1-sigma level 0.298
TITL dtra183_p1 in P1 New: P-1
CELL 0.71073 8.8870 9.4600 11.2140 85.408 69.978 64.097
ZERR 1.0000 0.0030 0.0030 0.0030 0.004 0.004 0.004
LATT 1
SFAC C H CL CU N O
UNIT 24 40 4 2 8 0
MERG 2
FMAP 2
GRID
PLAN 20
TEMP -123
SIZE 0.025 0.049 0.065
BOND $H
HTAB
HTAB C14 N2
HTAB C14 N1
HTAB C14 N2
HTAB C14 N1
EQIV $1 x+1, y-1, z
HTAB C16 Cl2_$1
HTAB C6 N9
HTAB C6 N10
EQIV $2 -x, -y+1, -z+1
HTAB C6 Cl1_$2
HTAB N1 Cl2
EQIV $3 -x-1, -y+1, -z+1
HTAB N1 Cl2_$3
HTAB N9 Cl1_$2
HTAB N9 Cl2_$2
OMIT 1 1 0
OMIT 1 0 0
OMIT 0 1 0
OMIT 1 1 1
OMIT 0 0 1
L.S. 20
ACTA
WGHT 0.094000
FVAR 0.26320
CU1 4 -0.102963 0.410565 0.432957 11.00000 0.01718 0.01549 =
0.01821 -0.00218 -0.00673 -0.00545
CL1 3 -0.076212 0.417843 0.630957 11.00000 0.02578 0.02073 =
0.01769 0.00219 -0.00837 -0.01230
CL2 3 -0.384331 0.613884 0.501731 11.00000 0.01627 0.02067 =
0.02604 -0.00690 -0.00509 -0.00659
N9 5 0.260592 0.172493 0.386247 11.00000 0.01850 0.01887 =
0.02728 -0.00284 -0.00954 -0.00558
N2 5 -0.132902 0.393134 0.264334 11.00000 0.01619 0.02027 =
0.01983 -0.00104 -0.00739 -0.00427
N10 5 0.097155 0.195038 0.390830 11.00000 0.01983 0.02109 =
0.02183 -0.00048 -0.01017 -0.00842
N1 5 -0.288938 0.399948 0.266094 11.00000 0.01635 0.02181 =
0.01733 -0.00177 -0.00270 -0.00603
C11 1 0.121842 0.058420 0.342250 11.00000 0.02354 0.01660 =
0.01881 0.00016 -0.00945 -0.00965
C13 1 0.386733 0.027542 0.336790 11.00000 0.02066 0.01959 =
0.02375 0.00037 -0.00673 -0.00701
C3 1 -0.018983 0.339414 0.145525 11.00000 0.02125 0.02164 =
0.01781 0.00061 -0.00643 -0.00719
C5 1 -0.278137 0.354250 0.152684 11.00000 0.02358 0.01955 =
0.02224 -0.00163 -0.01148 -0.00453
C4 1 -0.106180 0.314869 0.070813 11.00000 0.02722 0.02569 =
0.01817 -0.00069 -0.00892 -0.00641
C14 1 -0.031318 0.036202 0.334403 11.00000 0.03068 0.02107 =
0.03181 0.00708 -0.01812 -0.01405
AFIX 123
H14D 2 0.012011 -0.070251 0.296541 10.50000 -1.50000
H14F 2 -0.118217 0.050240 0.420112 10.50000 -1.50000
H14E 2 -0.088044 0.114068 0.281416 10.50000 -1.50000
H14B 2 -0.141511 0.132956 0.368838 10.50000 -1.50000
H14A 2 -0.011284 0.012465 0.245267 10.50000 -1.50000
H14C 2 -0.041456 -0.051363 0.383963 10.50000 -1.50000
AFIX 0
C12 1 0.301767 -0.050680 0.307285 11.00000 0.02335 0.01547 =
0.02118 -0.00317 -0.00599 -0.00558
C16 1 0.577223 -0.024291 0.321515 11.00000 0.02084 0.02698 =
0.04248 -0.00113 -0.01079 -0.00592
AFIX 123
H16B 2 0.647453 -0.133447 0.283860 10.50000 -1.50000
H16A 2 0.622081 0.044157 0.265634 10.50000 -1.50000
H16C 2 0.587278 -0.017637 0.405016 10.50000 -1.50000
H16D 2 0.590422 0.062163 0.352480 10.50000 -1.50000
H16F 2 0.615794 -0.115442 0.370706 10.50000 -1.50000
H16E 2 0.650597 -0.053648 0.231324 10.50000 -1.50000
AFIX 0
C6 1 0.171215 0.311006 0.105588 11.00000 0.02202 0.03476 =
0.02518 0.00094 -0.00425 -0.01263
AFIX 123
H6D 2 0.231348 0.272050 0.015472 10.50000 -1.50000
H6F 2 0.176550 0.409864 0.118016 10.50000 -1.50000
H6E 2 0.230455 0.232478 0.157090 10.50000 -1.50000
H6B 2 0.194221 0.337545 0.178247 10.50000 -1.50000
H6A 2 0.249019 0.199731 0.075702 10.50000 -1.50000
H6C 2 0.195114 0.377117 0.036629 10.50000 -1.50000
AFIX 0
C8 1 -0.434111 0.351144 0.131572 11.00000 0.03100 0.03474 =
0.03299 0.00184 -0.01818 -0.01426
AFIX 123
H8B 2 -0.400013 0.314489 0.042779 10.50000 -1.50000
H8A 2 -0.471963 0.279412 0.188137 10.50000 -1.50000
H8C 2 -0.532493 0.457497 0.149976 10.50000 -1.50000
H8D 2 -0.536300 0.386443 0.211149 10.50000 -1.50000
H8F 2 -0.464350 0.421519 0.065791 10.50000 -1.50000
H8E 2 -0.403820 0.243435 0.103952 10.50000 -1.50000
AFIX 0
C15 1 0.386185 -0.216566 0.248490 11.00000 0.03239 0.02593 =
0.03997 -0.00691 -0.00984 -0.00894
AFIX 123
H15B 2 0.294665 -0.241048 0.238329 10.50000 -1.50000
H15A 2 0.476186 -0.226782 0.164962 10.50000 -1.50000
H15C 2 0.442753 -0.290043 0.303838 10.50000 -1.50000
H15D 2 0.514404 -0.264201 0.233090 10.50000 -1.50000
H15F 2 0.332883 -0.278467 0.306458 10.50000 -1.50000
H15E 2 0.366316 -0.215205 0.167581 10.50000 -1.50000
AFIX 0
C7 1 -0.026316 0.254447 -0.065862 11.00000 0.03965 0.04553 =
0.02024 -0.00670 -0.00440 -0.01495
AFIX 123
H7B 2 0.098278 0.237119 -0.098944 10.50000 -1.50000
H7A 2 -0.032125 0.154717 -0.073936 10.50000 -1.50000
H7C 2 -0.092576 0.331769 -0.114590 10.50000 -1.50000
H7D 2 -0.115893 0.245284 -0.092703 10.50000 -1.50000
H7F 2 0.014510 0.327686 -0.117711 10.50000 -1.50000
H7E 2 0.074960 0.150634 -0.077057 10.50000 -1.50000
AFIX 0
H1 2 -0.366770 0.427048 0.327542 11.00000 -0.00024
H9 2 0.269586 0.250600 0.412250 11.00000 0.04697
HKLF 4
REM dtra183_p1 in P1 New: P-1
REM R1 = 0.0457 for 2472 Fo > 4sig(Fo) and 0.0844 for all 3620 data
REM 180 parameters refined using 0 restraints
END
WGHT 0.0675 0.0000
REM Instructions for potential hydrogen bonds
HTAB C14 N2
HTAB C14 N1
HTAB C14 N2
HTAB C14 N1
HTAB C16 Cl2_$1
HTAB C6 N9
HTAB C6 N10
HTAB C6 Cl1_$2
HTAB N1 Cl2
HTAB N1 Cl2_$3
HTAB N9 Cl1_$2
HTAB N9 Cl2_$2
REM Highest difference peak 0.874, deepest hole -0.621, 1-sigma level 0.115
Q1 1 -0.1506 0.4057 0.5503 11.00000 0.05 0.87
Q2 1 -0.0708 0.4424 0.3315 11.00000 0.05 0.80
Q3 1 0.0245 0.2629 0.4374 11.00000 0.05 0.67
Q4 1 -0.2607 0.5742 0.4809 11.00000 0.05 0.66
Q5 1 -0.0389 0.4393 0.5194 11.00000 0.05 0.66
Q6 1 -0.2122 0.5680 0.4212 11.00000 0.05 0.65
Q7 1 -0.1159 0.5649 0.4521 11.00000 0.05 0.60
Q8 1 -0.3437 0.6173 0.3956 11.00000 0.05 0.60
Q9 1 -0.2075 0.4155 0.4430 11.00000 0.05 0.58
Q10 1 -0.1607 0.3730 0.3582 11.00000 0.05 0.57
Q11 1 -0.4391 0.6031 0.6085 11.00000 0.05 0.57
Q12 1 -0.1158 0.4002 0.7409 11.00000 0.05 0.55
Q13 1 0.1673 0.2200 0.3774 11.00000 0.05 0.55
Q14 1 -0.0052 0.4117 0.4149 11.00000 0.05 0.54
Q15 1 -0.2274 0.4173 0.7018 11.00000 0.05 0.54
Q16 1 -0.6633 0.4139 0.3169 11.00000 0.05 0.52
Q17 1 0.0050 -0.0649 0.3456 11.00000 0.05 0.49
Q18 1 -0.1794 0.4126 0.3611 11.00000 0.05 0.49
Q19 1 0.0867 0.2441 0.3138 11.00000 0.05 0.46
Q20 1 -0.0357 0.2618 0.6301 11.00000 0.05 0.46
;
_shelx_res_checksum 82604
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
Cu Cu1 -0.10296(6) 0.41056(5) 0.43296(5) 0.01719(16) Uani d 1
Cl Cl1 -0.07621(13) 0.41784(11) 0.63096(9) 0.0204(2) Uani d 1
Cl Cl2 -0.38433(13) 0.61388(11) 0.50173(10) 0.0216(2) Uani d 1
N N9 0.2606(5) 0.1725(4) 0.3862(3) 0.0218(8) Uani d 1
N N2 -0.1329(4) 0.3931(4) 0.2643(3) 0.0197(7) Uani d 1
N N10 0.0972(4) 0.1950(4) 0.3908(3) 0.0201(7) Uani d 1
N N1 -0.2889(5) 0.3999(4) 0.2661(4) 0.0201(7) Uani d 1
C C11 0.1218(5) 0.0584(5) 0.3422(4) 0.0186(8) Uani d 1
C C13 0.3867(6) 0.0275(5) 0.3368(4) 0.0222(9) Uani d 1
C C3 -0.0190(6) 0.3394(5) 0.1455(4) 0.0211(9) Uani d 1
C C5 -0.2781(6) 0.3542(5) 0.1527(4) 0.0224(9) Uani d 1
C C4 -0.1062(6) 0.3149(5) 0.0708(4) 0.0252(9) Uani d 1
C C14 -0.0313(6) 0.0362(5) 0.3344(4) 0.0250(9) Uani d 1
H H14D 0.0120 -0.0703 0.2965 0.037 Uiso calc 0.5
H H14F -0.1182 0.0502 0.4201 0.037 Uiso calc 0.5
H H14E -0.0880 0.1141 0.2814 0.037 Uiso calc 0.5
H H14B -0.1415 0.1330 0.3688 0.037 Uiso calc 0.5
H H14A -0.0113 0.0125 0.2453 0.037 Uiso calc 0.5
H H14C -0.0415 -0.0514 0.3840 0.037 Uiso calc 0.5
C C12 0.3018(6) -0.0507(5) 0.3073(4) 0.0213(9) Uani d 1
C C16 0.5772(6) -0.0243(5) 0.3215(5) 0.0316(11) Uani d 1
H H16B 0.6475 -0.1334 0.2839 0.047 Uiso calc 0.5
H H16A 0.6221 0.0442 0.2656 0.047 Uiso calc 0.5
H H16C 0.5873 -0.0176 0.4050 0.047 Uiso calc 0.5
H H16D 0.5904 0.0622 0.3525 0.047 Uiso calc 0.5
H H16F 0.6158 -0.1154 0.3707 0.047 Uiso calc 0.5
H H16E 0.6506 -0.0536 0.2313 0.047 Uiso calc 0.5
C C6 0.1712(6) 0.3110(6) 0.1056(4) 0.0282(10) Uani d 1
H H6D 0.2313 0.2721 0.0155 0.042 Uiso calc 0.5
H H6F 0.1766 0.4099 0.1180 0.042 Uiso calc 0.5
H H6E 0.2305 0.2325 0.1571 0.042 Uiso calc 0.5
H H6B 0.1942 0.3375 0.1782 0.042 Uiso calc 0.5
H H6A 0.2490 0.1997 0.0757 0.042 Uiso calc 0.5
H H6C 0.1951 0.3771 0.0366 0.042 Uiso calc 0.5
C C8 -0.4341(6) 0.3511(6) 0.1316(5) 0.0308(10) Uani d 1
H H8B -0.4000 0.3145 0.0428 0.046 Uiso calc 0.5
H H8A -0.4720 0.2794 0.1881 0.046 Uiso calc 0.5
H H8C -0.5325 0.4575 0.1500 0.046 Uiso calc 0.5
H H8D -0.5363 0.3864 0.2111 0.046 Uiso calc 0.5
H H8F -0.4643 0.4215 0.0658 0.046 Uiso calc 0.5
H H8E -0.4038 0.2434 0.1040 0.046 Uiso calc 0.5
C C15 0.3862(7) -0.2166(5) 0.2485(5) 0.0344(11) Uani d 1
H H15B 0.2947 -0.2410 0.2383 0.052 Uiso calc 0.5
H H15A 0.4762 -0.2268 0.1650 0.052 Uiso calc 0.5
H H15C 0.4428 -0.2900 0.3038 0.052 Uiso calc 0.5
H H15D 0.5144 -0.2642 0.2331 0.052 Uiso calc 0.5
H H15F 0.3329 -0.2785 0.3065 0.052 Uiso calc 0.5
H H15E 0.3663 -0.2152 0.1676 0.052 Uiso calc 0.5
C C7 -0.0263(7) 0.2544(6) -0.0659(4) 0.0376(12) Uani d 1
H H7B 0.0983 0.2371 -0.0989 0.056 Uiso calc 0.5
H H7A -0.0321 0.1547 -0.0739 0.056 Uiso calc 0.5
H H7C -0.0926 0.3318 -0.1146 0.056 Uiso calc 0.5
H H7D -0.1159 0.2453 -0.0927 0.056 Uiso calc 0.5
H H7F 0.0145 0.3277 -0.1177 0.056 Uiso calc 0.5
H H7E 0.0750 0.1506 -0.0771 0.056 Uiso calc 0.5
H H1 -0.367(5) 0.427(4) 0.328(4) 0.000(10) Uiso d 1
H H9 0.270(7) 0.251(7) 0.412(5) 0.047(16) Uiso d 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
Cu1 0.0172(3) 0.0155(2) 0.0182(3) -0.00545(19) -0.0067(2) -0.00218(18)
Cl1 0.0258(5) 0.0207(5) 0.0177(5) -0.0123(4) -0.0084(4) 0.0022(4)
Cl2 0.0163(5) 0.0207(5) 0.0260(6) -0.0066(4) -0.0051(4) -0.0069(4)
N9 0.0185(18) 0.0189(17) 0.027(2) -0.0056(14) -0.0095(16) -0.0028(14)
N2 0.0162(17) 0.0203(17) 0.0198(18) -0.0043(14) -0.0074(15) -0.0010(14)
N10 0.0198(18) 0.0211(17) 0.0218(19) -0.0084(14) -0.0102(15) -0.0005(14)
N1 0.0163(19) 0.0218(18) 0.0173(19) -0.0060(15) -0.0027(16) -0.0018(14)
C11 0.024(2) 0.0166(18) 0.019(2) -0.0097(16) -0.0095(17) 0.0002(15)
C13 0.021(2) 0.020(2) 0.024(2) -0.0070(17) -0.0067(18) 0.0004(17)
C3 0.021(2) 0.022(2) 0.018(2) -0.0072(17) -0.0064(17) 0.0006(16)
C5 0.024(2) 0.020(2) 0.022(2) -0.0045(17) -0.0115(18) -0.0016(16)
C4 0.027(2) 0.026(2) 0.018(2) -0.0064(18) -0.0089(19) -0.0007(17)
C14 0.031(2) 0.021(2) 0.032(2) -0.0140(19) -0.018(2) 0.0071(18)
C12 0.023(2) 0.0155(19) 0.021(2) -0.0056(16) -0.0060(18) -0.0032(16)
C16 0.021(2) 0.027(2) 0.042(3) -0.0059(19) -0.011(2) -0.001(2)
C6 0.022(2) 0.035(2) 0.025(2) -0.013(2) -0.0042(19) 0.0009(19)
C8 0.031(3) 0.035(3) 0.033(3) -0.014(2) -0.018(2) 0.002(2)
C15 0.032(3) 0.026(2) 0.040(3) -0.009(2) -0.010(2) -0.007(2)
C7 0.040(3) 0.046(3) 0.020(2) -0.015(2) -0.004(2) -0.007(2)
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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
N10 Cu1 N2 . 88.98(14)
N10 Cu1 Cl2 . 161.92(10)
N2 Cu1 Cl2 . 88.85(10)
N10 Cu1 Cl1 . 89.71(10)
N2 Cu1 Cl1 . 176.07(10)
Cl2 Cu1 Cl1 . 91.26(4)
N10 Cu1 Cl1 2_566 100.25(10)
N2 Cu1 Cl1 2_566 99.04(10)
Cl2 Cu1 Cl1 2_566 97.81(5)
Cl1 Cu1 Cl1 2_566 84.83(4)
Cu1 Cl1 Cu1 2_566 95.17(4)
C13 N9 N10 . 112.5(3)
C13 N9 H9 . 130(4)
N10 N9 H9 . 118(4)
C3 N2 N1 . 105.8(3)
C3 N2 Cu1 . 133.9(3)
N1 N2 Cu1 . 118.3(3)
C11 N10 N9 . 105.3(3)
C11 N10 Cu1 . 134.0(3)
N9 N10 Cu1 . 119.6(2)
C5 N1 N2 . 112.0(4)
C5 N1 H1 . 129(3)
N2 N1 H1 . 119(3)
N10 C11 C12 . 110.4(3)
N10 C11 C14 . 121.0(4)
C12 C11 C14 . 128.6(4)
N9 C13 C12 . 106.5(4)
N9 C13 C16 . 122.2(4)
C12 C13 C16 . 131.4(4)
N2 C3 C4 . 109.8(4)
N2 C3 C6 . 122.3(4)
C4 C3 C6 . 127.8(4)
N1 C5 C4 . 107.2(4)
N1 C5 C8 . 121.7(4)
C4 C5 C8 . 131.2(4)
C5 C4 C3 . 105.2(4)
C5 C4 C7 . 128.0(4)
C3 C4 C7 . 126.8(4)
C11 C14 H14D . 109.5
C11 C14 H14F . 109.5
H14D C14 H14F . 109.5
C11 C14 H14E . 109.5
H14D C14 H14E . 109.5
H14F C14 H14E . 109.5
C11 C14 H14B . 109.5
H14D C14 H14B . 141.1
H14F C14 H14B . 56.3
H14E C14 H14B . 56.3
C11 C14 H14A . 109.5
H14D C14 H14A . 56.3
H14F C14 H14A . 141.1
H14E C14 H14A . 56.3
H14B C14 H14A . 109.5
C11 C14 H14C . 109.5
H14D C14 H14C . 56.3
H14F C14 H14C . 56.3
H14E C14 H14C . 141.1
H14B C14 H14C . 109.5
H14A C14 H14C . 109.5
C13 C12 C11 . 105.5(3)
C13 C12 C15 . 127.0(4)
C11 C12 C15 . 127.6(4)
C13 C16 H16B . 109.5
C13 C16 H16A . 109.5
H16B C16 H16A . 109.5
C13 C16 H16C . 109.5
H16B C16 H16C . 109.5
H16A C16 H16C . 109.5
C13 C16 H16D . 109.5
H16B C16 H16D . 141.1
H16A C16 H16D . 56.3
H16C C16 H16D . 56.3
C13 C16 H16F . 109.5
H16B C16 H16F . 56.3
H16A C16 H16F . 141.1
H16C C16 H16F . 56.3
H16D C16 H16F . 109.5
C13 C16 H16E . 109.5
H16B C16 H16E . 56.3
H16A C16 H16E . 56.3
H16C C16 H16E . 141.1
H16D C16 H16E . 109.5
H16F C16 H16E . 109.5
C3 C6 H6D . 109.5
C3 C6 H6F . 109.5
H6D C6 H6F . 109.5
C3 C6 H6E . 109.5
H6D C6 H6E . 109.5
H6F C6 H6E . 109.5
C3 C6 H6B . 109.5
H6D C6 H6B . 141.1
H6F C6 H6B . 56.3
H6E C6 H6B . 56.3
C3 C6 H6A . 109.5
H6D C6 H6A . 56.3
H6F C6 H6A . 141.1
H6E C6 H6A . 56.3
H6B C6 H6A . 109.5
C3 C6 H6C . 109.5
H6D C6 H6C . 56.3
H6F C6 H6C . 56.3
H6E C6 H6C . 141.1
H6B C6 H6C . 109.5
H6A C6 H6C . 109.5
C5 C8 H8B . 109.5
C5 C8 H8A . 109.5
H8B C8 H8A . 109.5
C5 C8 H8C . 109.5
H8B C8 H8C . 109.5
H8A C8 H8C . 109.5
C5 C8 H8D . 109.5
H8B C8 H8D . 141.1
H8A C8 H8D . 56.3
H8C C8 H8D . 56.3
C5 C8 H8F . 109.5
H8B C8 H8F . 56.3
H8A C8 H8F . 141.1
H8C C8 H8F . 56.3
H8D C8 H8F . 109.5
C5 C8 H8E . 109.5
H8B C8 H8E . 56.3
H8A C8 H8E . 56.3
H8C C8 H8E . 141.1
H8D C8 H8E . 109.5
H8F C8 H8E . 109.5
C12 C15 H15B . 109.5
C12 C15 H15A . 109.5
H15B C15 H15A . 109.5
C12 C15 H15C . 109.5
H15B C15 H15C . 109.5
H15A C15 H15C . 109.5
C12 C15 H15D . 109.5
H15B C15 H15D . 141.1
H15A C15 H15D . 56.3
H15C C15 H15D . 56.3
C12 C15 H15F . 109.5
H15B C15 H15F . 56.3
H15A C15 H15F . 141.1
H15C C15 H15F . 56.3
H15D C15 H15F . 109.5
C12 C15 H15E . 109.5
H15B C15 H15E . 56.3
H15A C15 H15E . 56.3
H15C C15 H15E . 141.1
H15D C15 H15E . 109.5
H15F C15 H15E . 109.5
C4 C7 H7B . 109.5
C4 C7 H7A . 109.5
H7B C7 H7A . 109.5
C4 C7 H7C . 109.5
H7B C7 H7C . 109.5
H7A C7 H7C . 109.5
C4 C7 H7D . 109.5
H7B C7 H7D . 141.1
H7A C7 H7D . 56.3
H7C C7 H7D . 56.3
C4 C7 H7F . 109.5
H7B C7 H7F . 56.3
H7A C7 H7F . 141.1
H7C C7 H7F . 56.3
H7D C7 H7F . 109.5
C4 C7 H7E . 109.5
H7B C7 H7E . 56.3
H7A C7 H7E . 56.3
H7C C7 H7E . 141.1
H7D C7 H7E . 109.5
H7F C7 H7E . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N10 . 1.988(3)
Cu1 N2 . 2.026(3)
Cu1 Cl2 . 2.2939(12)
Cu1 Cl1 . 2.3220(12)
Cu1 Cl1 2_566 2.6410(12)
Cl1 Cu1 2_566 2.6410(12)
N9 C13 . 1.341(5)
N9 N10 . 1.356(5)
N9 H9 . 0.86(6)
N2 C3 . 1.339(5)
N2 N1 . 1.353(5)
N10 C11 . 1.341(5)
N1 C5 . 1.335(5)
N1 H1 . 0.75(4)
C11 C12 . 1.403(6)
C11 C14 . 1.497(6)
C13 C12 . 1.388(6)
C13 C16 . 1.492(6)
C3 C4 . 1.410(6)
C3 C6 . 1.495(6)
C5 C4 . 1.383(6)
C5 C8 . 1.497(6)
C4 C7 . 1.490(6)
C14 H14D . 0.9800
C14 H14F . 0.9800
C14 H14E . 0.9800
C14 H14B . 0.9800
C14 H14A . 0.9800
C14 H14C . 0.9800
C12 C15 . 1.503(6)
C16 H16B . 0.9800
C16 H16A . 0.9800
C16 H16C . 0.9800
C16 H16D . 0.9800
C16 H16F . 0.9800
C16 H16E . 0.9800
C6 H6D . 0.9800
C6 H6F . 0.9800
C6 H6E . 0.9800
C6 H6B . 0.9800
C6 H6A . 0.9800
C6 H6C . 0.9800
C8 H8B . 0.9800
C8 H8A . 0.9800
C8 H8C . 0.9800
C8 H8D . 0.9800
C8 H8F . 0.9800
C8 H8E . 0.9800
C15 H15B . 0.9800
C15 H15A . 0.9800
C15 H15C . 0.9800
C15 H15D . 0.9800
C15 H15F . 0.9800
C15 H15E . 0.9800
C7 H7B . 0.9800
C7 H7A . 0.9800
C7 H7C . 0.9800
C7 H7D . 0.9800
C7 H7F . 0.9800
C7 H7E . 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
C14 H14E N2 . 0.98 2.49 3.199(5) 128.7
C14 H14E N1 . 0.98 2.54 3.401(6) 146.6
C14 H14E N2 . 0.98 2.49 3.199(5) 128.7
C14 H14E N1 . 0.98 2.54 3.401(6) 146.6
C16 H16F Cl2 1_645 0.98 2.85 3.776(5) 158.2
C6 H6E N9 . 0.98 2.67 3.521(6) 146.0
C6 H6E N10 . 0.98 2.55 3.240(6) 127.6
C6 H6B Cl1 2_566 0.98 2.86 3.692(5) 143.5
N1 H1 Cl2 . 0.75(4) 2.66(4) 3.102(4) 120(3)
N1 H1 Cl2 2_466 0.75(4) 2.54(4) 3.214(4) 151(3)
N9 H9 Cl1 2_566 0.86(6) 2.94(6) 3.506(4) 125(5)
N9 H9 Cl2 2_566 0.86(6) 2.37(6) 3.188(4) 159(5)
_cod_database_fobs_code 2242391