#------------------------------------------------------------------------------
#$Date: 2024-09-25 04:07:27 +0200 (Wed, 25 Sep 2024) $
#$Revision: 294887 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023261.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_2023261
loop_
_publ_author_name
'Nazarov, Yusufjon Eshkobilovich'
'Turaev, Khayit Khudainazarovich'
'Suyunov, Jabbor Ruziboevich'
'Alimnazarov, Bekmurod Khurramovich'
'Rasulov, Abdusamat Abdujabborovich'
'Ibragimov, Bakhtiyar Tulyaganovich'
'Ashurov, Jamshid Mengnorovich'
_publ_section_title
;
8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-\k3
O,N,O′)copper(II) dihydrate
;
_journal_coeditor_code EJ2008
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024009186
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '(C9 H8 N O) [Cu Cl3 (C7 H5 N O4)], 2H2 O'
_chemical_formula_moiety 'C9 H8 N O +, C7 H5 Cl3 Cu N O4 -, 2(H2 O)'
_chemical_formula_sum 'C16 H17 Cl3 Cu N2 O7'
_chemical_formula_weight 519.20
_chemical_name_systematic
'8-Hydroxyquinolinium trichlorido(pyridine-2,6-dicarboxylic acid-\k^3^O,N,O')copper(II) dihydrate'
_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 iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 77.238(6)
_cell_angle_beta 89.207(6)
_cell_angle_gamma 78.038(5)
_cell_formula_units_Z 2
_cell_length_a 8.4699(5)
_cell_length_b 9.7818(5)
_cell_length_c 12.9026(11)
_cell_measurement_reflns_used 2815
_cell_measurement_temperature 291.15
_cell_measurement_theta_max 75.6430
_cell_measurement_theta_min 3.5140
_cell_volume 1019.37(12)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip 2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 291.15
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Ruby'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0455
_diffrn_reflns_av_unetI/netI 0.0653
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 7074
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.241
_diffrn_reflns_theta_min 3.514
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 5.516
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.81847
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour 'light blue'
_exptl_crystal_density_diffrn 1.692
_exptl_crystal_description block
_exptl_crystal_F_000 526
_exptl_crystal_size_max 0.26
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.18
_refine_diff_density_max 0.390
_refine_diff_density_min -0.375
_refine_ls_extinction_coef 0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.013
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 295
_refine_ls_number_reflns 4134
_refine_ls_number_restraints 8
_refine_ls_restrained_S_all 1.012
_refine_ls_R_factor_all 0.0611
_refine_ls_R_factor_gt 0.0415
_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^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0937
_refine_ls_wR_factor_ref 0.1046
_reflns_number_gt 3092
_reflns_number_total 4134
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ej2008.cif
_cod_data_source_block I
_cod_database_code 2023261
_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 0.328
_shelx_estimated_absorpt_t_max 0.437
_shelx_hkl_file
;
0 0 1 111.27 4.16
0 0 2 976.87 31.08
0 0 3 29.69 2.73
0 0 4 19.18 2.71
0 0 5 117.26 7.38
0 0 6 859.00 31.99
0 0 7 412.15 19.31
0 0 8 876.35 35.49
0 0 9 211.41 14.49
0 0 10 4.95 3.11
0 0 10 3.32 2.96
0 0 10 3.45 2.96
0 0 11 0.98 3.21
0 0 11 -3.80 3.18
0 0 12 32.10 6.31
0 0 12 27.03 5.65
0 0 13 23.82 5.35
0 0 14 4.98 3.68
0 0 14 6.08 3.04
0 0 15 1.02 2.25
0 -1 15 16.36 2.72
0 -1 14 48.61 5.42
0 -1 14 43.83 5.99
0 -1 13 2.47 3.39
0 -1 13 4.22 2.83
0 -1 12 5.12 2.85
0 -1 12 0.92 3.26
0 -1 11 21.08 5.17
0 -1 11 28.09 6.05
0 -1 10 6.19 3.57
0 -1 10 15.29 4.67
0 -1 10 15.94 4.48
0 -1 9 107.93 10.06
0 -1 9 121.53 11.35
0 -1 9 124.49 9.99
0 -1 9 129.85 10.50
0 -1 9 118.80 9.92
0 -1 8 834.69 35.36
0 -1 7 519.74 23.78
0 -1 6 667.56 27.12
0 -1 5 367.81 16.47
0 -1 4 6.29 2.39
0 -1 3 116.65 6.44
0 1 -2 12.97 0.87
0 -1 2 12.76 1.99
0 -1 1 91.39 4.18
0 -1 1 80.60 4.01
0 -1 0 905.37 28.00
0 -1 0 895.12 28.74
0 -1 -1 774.31 24.97
0 -1 -2 1089.78 38.01
0 1 2 1221.30 36.52
0 1 3 63.30 3.49
0 1 4 583.40 20.33
0 1 5 231.97 10.56
0 1 6 15.52 2.78
0 1 7 651.22 26.08
0 1 8 29.04 4.48
0 1 9 324.02 17.84
0 1 10 5.86 2.93
0 -1 -10 14.77 4.67
0 1 10 11.57 3.90
0 1 11 25.37 5.12
0 -1 -11 36.11 7.23
0 1 11 35.37 6.38
0 1 11 37.38 6.01
0 1 12 12.06 3.97
0 1 12 11.69 4.35
0 1 13 80.96 7.87
0 1 13 77.98 8.71
0 1 14 22.33 4.85
0 1 15 67.19 6.30
0 1 15 55.08 5.72
0 1 16 29.89 3.27
0 -2 14 39.84 4.29
0 -2 13 113.74 9.00
0 -2 13 116.93 9.89
0 -2 13 118.98 10.09
0 -2 12 39.42 6.46
0 -2 12 43.92 6.83
0 -2 12 41.41 5.87
0 -2 11 6.61 4.38
0 -2 11 5.50 4.24
0 -2 10 43.92 6.81
0 -2 10 34.94 6.52
0 -2 10 42.68 7.25
0 -2 9 72.07 9.03
0 -2 9 66.24 7.71
0 -2 9 65.03 7.78
0 -2 8 299.35 18.45
0 -2 7 182.63 12.87
0 -2 6 433.05 20.71
0 -2 5 31.49 4.77
0 -2 4 30.39 4.07
0 -2 3 669.77 25.06
0 2 -3 683.74 21.45
0 -2 2 281.14 12.06
0 -2 2 277.90 12.11
0 -2 2 307.79 10.63
0 -2 1 36.69 3.13
0 -2 1 40.22 3.66
0 -2 1 35.50 3.02
0 -2 0 1340.88 43.45
0 -2 0 1310.66 44.72
0 -2 0 1426.25 42.56
0 -2 -1 1.46 0.97
0 -2 -1 2.32 1.81
0 -2 -1 2.88 0.78
0 -2 -2 82.57 5.18
0 2 3 46.43 2.12
0 -2 -3 40.60 3.97
0 2 4 10.48 1.46
0 -2 -4 9.99 2.77
0 2 5 174.80 7.81
0 -2 -5 168.04 9.99
0 -2 -6 5.38 3.16
0 2 6 6.76 1.98
0 -2 -7 7.27 3.48
0 2 7 8.35 2.52
0 -2 -8 413.83 21.39
0 -2 -9 77.66 8.74
0 -2 -10 16.84 5.50
0 2 10 16.01 4.33
0 2 10 18.79 4.54
0 2 11 2.74 2.91
0 -2 -11 13.42 5.43
0 2 12 3.19 2.51
0 2 12 3.22 3.03
0 2 13 3.19 3.56
0 2 13 1.56 2.67
0 2 14 29.43 4.82
0 2 14 29.43 4.96
0 2 15 3.68 2.13
0 2 15 0.68 1.45
0 2 16 86.04 5.93
0 -3 13 12.75 2.83
0 -3 12 32.17 6.03
0 -3 12 37.60 5.23
0 -3 12 40.93 6.06
0 -3 11 6.05 3.80
0 -3 11 2.21 2.84
0 -3 11 1.56 2.74
0 -3 10 -0.47 2.94
0 -3 10 -7.25 2.68
0 -3 10 -0.70 2.98
0 -3 9 82.10 9.66
0 -3 9 77.11 8.01
0 -3 9 71.22 8.25
0 -3 9 59.70 8.14
0 -3 8 86.82 8.73
0 -3 8 69.27 7.88
0 -3 8 71.74 9.04
0 -3 7 104.76 10.03
0 -3 6 217.48 14.11
0 -3 5 36.34 5.22
0 -3 4 99.74 5.59
0 -3 4 89.19 7.52
0 -3 3 481.11 20.99
0 -3 3 549.05 18.12
0 3 -3 508.85 17.96
0 -3 2 255.59 12.08
0 -3 2 259.10 11.98
0 -3 1 575.04 21.02
0 -3 1 558.68 20.84
0 -3 1 555.74 22.02
0 -3 0 909.90 33.06
0 -3 0 950.20 35.10
0 -3 -1 318.58 13.89
0 -3 -1 311.50 11.43
0 -3 -2 77.99 5.92
0 -3 -3 459.63 18.77
0 -3 -4 77.40 6.33
0 -3 -5 57.92 5.74
0 -3 -6 105.08 8.39
0 -3 -7 506.95 23.54
0 -3 -8 0.65 3.02
0 -3 -9 243.65 16.29
0 -3 -10 1.23 3.18
0 3 10 2.94 3.32
0 -3 -11 -6.32 3.85
0 3 11 2.38 3.10
0 3 12 2.71 2.86
0 3 13 104.17 9.86
0 3 13 101.86 9.56
0 3 14 10.44 3.42
0 3 15 61.84 5.84
0 3 16 18.63 2.84
0 -4 13 1.49 2.51
0 -4 12 3.43 2.82
0 -4 11 72.63 8.25
0 -4 11 69.43 7.74
0 -4 10 11.03 4.74
0 -4 10 13.10 4.45
0 -4 9 7.06 3.07
0 -4 9 12.67 4.51
0 -4 9 19.40 4.88
0 -4 8 3.26 3.53
0 -4 8 8.70 4.28
0 -4 8 13.87 3.92
0 -4 8 8.96 3.97
0 -4 7 376.61 20.09
0 -4 7 370.99 19.64
0 -4 7 334.61 20.83
0 -4 7 343.28 19.18
0 -4 6 13.40 4.71
0 -4 5 7.09 3.22
0 -4 4 212.73 13.18
0 -4 3 4.23 2.53
0 -4 2 4.16 1.99
0 -4 2 1.74 2.29
0 -4 1 182.30 11.20
0 -4 1 195.78 10.20
0 -4 1 187.14 9.96
0 -4 0 179.78 10.90
0 -4 0 183.60 9.10
0 -4 0 183.95 9.63
0 -4 -1 952.91 31.38
0 -4 -1 900.36 34.65
0 -4 -2 505.54 21.42
0 -4 -3 312.91 15.38
0 -4 -4 152.78 10.08
0 -4 -5 52.15 5.97
0 -4 -6 369.07 18.65
0 -4 -7 292.16 16.71
0 -4 -8 863.15 36.51
0 -4 -9 1.21 2.39
0 4 9 -1.29 2.73
0 -4 -9 3.54 2.59
0 -4 -10 139.64 12.62
0 -4 -10 146.36 11.48
0 4 10 143.19 11.36
0 4 11 67.79 7.83
0 4 12 69.95 8.06
0 4 13 4.51 3.41
0 4 14 72.22 7.57
0 4 15 1.08 2.17
0 4 16 19.78 2.93
0 -5 12 1.04 2.22
0 -5 11 3.90 2.88
0 -5 11 5.25 2.80
0 -5 10 2.01 2.71
0 -5 9 4.42 3.58
0 -5 9 2.94 3.03
0 -5 8 107.05 10.03
0 -5 8 109.02 9.98
0 -5 8 113.12 10.52
0 -5 7 5.88 3.28
0 -5 7 0.76 3.24
0 -5 7 6.00 3.70
0 -5 6 211.82 13.80
0 -5 6 181.33 14.72
0 -5 6 210.73 13.80
0 -5 6 182.32 13.69
0 -5 5 3.54 2.99
0 -5 4 24.78 5.09
0 -5 3 86.48 8.16
0 -5 2 143.73 9.96
0 -5 1 468.99 19.86
0 -5 1 455.42 19.68
0 -5 0 1794.77 66.51
0 -5 0 1934.89 64.37
0 -5 0 1996.84 63.69
0 -5 -1 787.48 28.75
0 -5 -1 704.49 30.52
0 -5 -2 13.00 3.70
0 -5 -3 668.77 28.30
0 -5 -4 70.02 7.35
0 -5 -5 3.54 2.44
0 -5 -6 49.68 6.58
0 -5 -7 366.75 20.22
0 -5 -8 9.63 4.20
0 -5 -9 222.81 14.53
0 5 9 234.26 14.58
0 -5 -9 205.64 15.65
0 -5 -10 1.31 2.61
0 5 10 0.42 2.30
0 5 11 3.67 3.33
0 -5 -11 -6.11 3.49
0 5 12 0.69 2.60
0 5 13 5.90 3.46
0 5 13 5.55 3.08
0 5 14 41.32 5.79
0 5 15 0.49 2.01
0 -6 11 3.80 2.75
0 -6 10 0.16 1.96
0 -6 10 0.60 3.10
0 -6 9 126.85 9.89
0 -6 9 111.41 9.82
0 -6 8 42.04 6.70
0 -6 8 23.95 5.77
0 -6 8 32.78 5.72
0 -6 7 738.50 33.86
0 -6 7 734.73 33.61
0 -6 7 810.58 33.43
0 -6 6 99.22 9.23
0 -6 6 93.50 9.81
0 -6 6 85.27 9.21
0 -6 5 260.45 17.76
0 -6 5 244.87 16.29
0 -6 5 258.64 16.88
0 -6 5 285.28 16.31
0 -6 5 256.89 16.64
0 -6 4 47.99 6.83
0 -6 4 46.61 6.98
0 -6 4 47.88 6.96
0 -6 3 80.82 8.45
0 -6 2 215.88 13.67
0 -6 1 564.22 24.37
0 -6 0 275.23 17.08
0 -6 0 302.78 15.31
0 -6 -1 1104.06 38.97
0 -6 -1 952.86 41.19
0 -6 -2 313.21 15.21
0 -6 -2 268.71 16.88
0 -6 -3 30.16 5.47
0 -6 -4 211.01 14.47
0 -6 -5 27.18 5.48
0 -6 -6 10.69 3.90
0 -6 -7 34.86 5.99
0 -6 -7 49.98 6.45
0 -6 -8 20.05 5.17
0 -6 -8 14.59 4.23
0 -6 -9 23.63 5.26
0 6 9 38.43 5.82
0 -6 -9 24.46 5.99
0 -6 -10 16.52 4.64
0 6 10 15.06 4.29
0 -6 -11 57.46 7.39
0 6 11 53.02 6.77
0 6 12 5.76 3.31
0 6 13 1.35 2.63
0 6 13 2.65 2.65
0 6 14 -0.09 2.40
0 6 15 4.49 2.31
0 -7 10 29.21 3.78
0 -7 9 28.28 4.50
0 -7 8 97.48 8.77
0 -7 8 103.27 8.14
0 -7 8 103.12 9.18
0 -7 7 71.85 8.02
0 -7 7 57.04 7.59
0 -7 7 72.53 7.22
0 -7 6 143.90 11.80
0 -7 6 141.38 11.97
0 -7 5 -0.51 3.40
0 -7 5 4.80 4.38
0 -7 5 3.23 2.93
0 -7 4 12.58 5.01
0 -7 4 16.05 4.57
0 -7 4 26.51 5.47
0 -7 3 114.30 10.85
0 -7 3 123.32 10.77
0 -7 2 79.00 8.93
0 -7 2 88.14 9.16
0 -7 1 120.28 10.49
0 -7 1 118.97 10.61
0 -7 0 493.75 24.15
0 -7 0 495.31 24.51
0 -7 -1 6.93 3.78
0 -7 -1 6.82 4.56
0 -7 -2 110.93 10.94
0 -7 -3 27.72 5.90
0 -7 -4 3.80 3.34
0 -7 -5 0.57 2.81
0 -7 -6 153.79 11.09
0 -7 -6 133.17 12.56
0 -7 -7 19.06 4.94
0 -7 -7 12.98 3.97
0 -7 -8 507.44 27.43
0 -7 -8 486.21 23.92
0 -7 -9 24.54 4.72
0 -7 -10 15.83 3.96
0 -7 -11 52.03 6.44
0 7 12 17.03 3.71
0 7 12 10.28 3.57
0 7 13 16.08 3.71
0 7 14 43.04 4.75
0 -8 9 5.88 1.70
0 -8 8 11.29 2.76
0 -8 7 13.09 3.90
0 -8 7 9.30 3.33
0 -8 6 2.33 3.37
0 -8 6 2.03 2.92
0 -8 5 9.05 3.82
0 -8 5 6.63 3.76
0 -8 4 10.87 4.05
0 -8 4 10.61 4.35
0 -8 4 9.22 4.36
0 -8 3 4.14 3.43
0 -8 3 -1.35 3.42
0 -8 3 7.70 3.84
0 -8 2 3.52 3.50
0 -8 2 5.95 4.76
0 -8 1 11.32 4.49
0 -8 1 8.74 4.45
0 -8 0 415.04 21.80
0 -8 0 393.74 21.83
0 -8 -1 0.64 2.44
0 -8 -1 4.98 3.79
0 -8 -2 17.76 5.60
0 -8 -2 8.09 4.86
0 -8 -2 8.79 4.22
0 -8 -3 40.84 6.52
0 -8 -3 40.56 7.18
0 -8 -3 29.94 5.71
0 -8 -4 10.72 4.18
0 -8 -4 15.86 4.93
0 -8 -5 93.62 11.15
0 -8 -6 19.02 4.18
0 -8 -7 78.58 8.12
0 -8 -8 90.77 8.51
0 -8 -9 170.47 12.16
0 8 10 1.38 2.04
0 -8 -10 3.17 2.80
0 8 11 2.68 2.64
0 8 12 15.51 3.27
0 -8 -13 29.91 3.99
0 8 13 26.84 3.66
0 -8 -14 18.05 2.65
0 -9 7 36.93 3.85
0 -9 6 9.79 3.13
0 -9 6 12.93 2.92
0 -9 5 -3.69 2.66
0 -9 5 2.30 3.08
0 -9 4 0.33 3.11
0 -9 4 4.81 2.72
0 -9 3 1.30 3.38
0 -9 3 6.61 3.37
0 -9 3 -4.23 3.12
0 -9 2 27.92 5.17
0 -9 2 24.48 5.86
0 -9 2 28.43 5.23
0 -9 1 21.64 5.02
0 -9 1 16.45 4.19
0 -9 1 22.91 5.55
0 -9 0 159.24 12.33
0 -9 0 151.89 12.36
0 -9 -1 3.30 4.19
0 -9 -1 14.86 3.97
0 -9 -2 45.02 6.70
0 -9 -2 42.41 6.50
0 -9 -3 0.03 2.70
0 -9 -3 4.64 3.45
0 -9 -4 54.45 7.55
0 -9 -5 -4.83 3.07
0 -9 -6 233.33 15.38
0 -9 -7 3.77 3.89
0 -9 -7 6.12 2.77
0 -9 -8 193.67 12.15
0 -9 -8 191.99 12.40
0 -9 -9 86.15 7.48
0 -9 -9 85.03 7.76
0 -9 -10 4.71 2.50
0 -9 -11 68.47 6.14
0 -9 -12 4.89 2.16
0 -9 -13 3.21 1.68
0 -10 5 -1.54 1.38
0 -10 4 2.18 1.74
0 -10 4 5.34 2.46
0 -10 3 39.05 4.77
0 -10 3 35.73 4.82
0 -10 2 15.08 3.76
0 -10 2 22.33 4.00
0 -10 2 16.74 4.03
0 -10 1 94.88 8.63
0 -10 1 86.79 7.84
0 -10 1 84.60 7.81
0 -10 0 233.96 13.80
0 -10 0 210.94 14.01
0 -10 0 229.45 13.52
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9 7 -1 38.10 4.58
9 7 0 8.23 2.77
9 7 1 36.19 4.57
9 7 2 -0.88 2.47
9 7 3 23.60 3.67
9 7 4 24.62 3.54
9 7 5 11.14 2.57
9 7 5 9.69 2.56
9 7 6 105.39 6.71
9 7 7 11.81 2.15
9 8 -1 69.85 4.83
9 8 0 8.42 1.99
9 8 1 43.37 3.98
9 8 2 16.16 2.57
9 8 3 33.25 3.22
9 8 4 7.57 1.95
9 8 5 23.08 2.89
-10 1 3 5.07 1.45
-10 1 2 23.70 2.80
-10 0 5 2.10 1.31
-10 0 4 11.34 2.28
-10 0 3 0.23 1.51
-10 0 2 -1.06 2.00
-10 0 1 14.07 2.68
-10 0 0 0.85 1.59
-10 0 -1 -0.01 1.52
-10 -1 5 -0.56 1.12
-10 -1 4 4.54 1.99
-10 -1 3 6.34 2.23
-10 -1 2 7.64 2.44
-10 -1 1 1.47 1.95
-10 -1 0 97.40 7.00
-10 -1 -1 15.07 2.88
10 1 2 0.84 1.09
10 1 3 0.79 1.05
-10 -2 4 1.06 1.50
-10 -2 3 0.86 1.72
-10 -2 2 2.10 1.96
-10 -2 1 27.11 3.93
-10 -2 0 8.18 2.70
10 2 0 7.49 2.21
-10 -2 -1 58.80 5.47
10 2 1 51.51 4.64
10 2 2 5.07 2.35
10 2 3 24.30 3.21
10 2 4 2.84 1.59
10 2 5 1.63 1.24
-10 -3 4 1.68 1.13
-10 -3 3 7.47 2.12
-10 -3 2 17.02 2.91
10 3 -2 16.31 2.51
-10 -3 1 3.93 2.05
10 3 -1 3.35 2.05
-10 -3 0 108.05 7.65
10 3 0 118.79 7.53
-10 -3 -1 21.52 3.62
10 3 1 19.86 3.35
10 3 2 12.43 2.91
10 3 3 1.26 1.83
10 3 4 -0.11 1.71
10 3 5 -3.18 1.61
-10 -4 2 -0.37 1.45
10 4 -2 0.51 1.64
-10 -4 1 37.05 4.02
10 4 -1 33.97 3.98
-10 -4 0 2.44 1.60
10 4 0 2.64 1.91
10 4 1 45.35 4.75
10 4 2 0.69 2.24
10 4 3 -0.45 2.09
10 4 4 7.65 2.34
10 4 5 7.41 2.00
10 5 -2 2.27 1.46
10 5 -1 17.21 2.89
10 5 0 26.98 3.48
10 5 1 9.32 2.39
10 5 2 17.03 3.03
10 5 3 -0.16 1.75
10 5 4 1.48 1.61
10 5 5 1.42 1.45
10 6 -1 2.64 1.43
10 6 0 20.00 2.69
10 6 1 3.63 1.85
10 6 2 2.94 1.60
10 6 3 4.10 1.65
0 0 0 0.00 0.00
TITL exp_188_Y2_Cuats_2 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 8.469864 9.781847 12.902595 77.2380 89.2071 78.0381
ZERR 4.00 0.000504 0.000529 0.001054 0.0057 0.0058 0.0048
LATT 1
SFAC C H N O
UNIT 44.00 40.00 4.00 4.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 8588
_shelx_res_file
;
TITL 188
188.res
created by SHELXL-2019/2 at 23:58:05 on 28-Jul-2024
CELL 1.54184 8.4699 9.7818 12.9026 77.238 89.207 78.038
ZERR 2 0.0005 0.0005 0.0011 0.006 0.006 0.005
LATT 1
SFAC C H Cl Cu N O
UNIT 32 34 6 2 4 14
EQIV $1 -1+X,+Y,+Z
DFIX 0.82 0.01 O1 H1 O3 H3
DFIX 0.86 0.01 N1 H1a
DFIX 0.82 0.01 O5 H5
DFIX 0.85 0.01 O1W H1Wb O1W H1Wa
DFIX 0.85 0.01 O2W H2Wb O2W H2Wa
L.S. 4 0 0
PLAN 1
SIZE 0.18 0.24 0.26
TEMP 18
CONF
HTAB O1 Cl1
HTAB O1W O2W
HTAB N1 Cl3_$1
HTAB N1 O1
HTAB O5 O1W
HTAB O3 Cl3
BOND
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.038700
EXTI 0.004331
FVAR 0.47368
CU1 4 0.616132 0.281273 0.241278 11.00000 0.03659 0.01933 =
0.03196 -0.00455 -0.00345 -0.00748
CL1 3 0.420356 0.287774 0.373979 11.00000 0.04364 0.03606 =
0.04203 -0.00055 0.00530 -0.00748
CL2 3 0.569841 0.081341 0.207414 11.00000 0.06089 0.02612 =
0.05371 -0.01269 0.00016 -0.01705
CL3 3 0.818204 0.298917 0.107409 11.00000 0.03752 0.03287 =
0.03565 -0.00893 0.00023 -0.00710
O2 6 0.436764 0.471838 0.118727 11.00000 0.04060 0.02650 =
0.03670 -0.00600 -0.00717 -0.00771
O3 6 0.400436 0.711507 0.071849 11.00000 0.05343 0.02607 =
0.03771 -0.00061 -0.01479 -0.00490
H3 2 0.343775 0.701009 0.024180 11.00000 0.04124
O4 6 0.832416 0.208399 0.368861 11.00000 0.04730 0.02436 =
0.04206 -0.00468 -0.01256 -0.00532
O5 6 0.966180 0.311889 0.467142 11.00000 0.05001 0.03290 =
0.04547 -0.00750 -0.02146 -0.00110
H5 2 1.014690 0.228545 0.485747 11.00000 0.10997
N2 5 0.655172 0.464715 0.271693 11.00000 0.03131 0.02013 =
0.02636 -0.00336 -0.00146 -0.00639
C10 1 0.759026 0.459768 0.350815 11.00000 0.03189 0.02332 =
0.02907 -0.00446 -0.00229 -0.00635
C11 1 0.776919 0.581350 0.382511 11.00000 0.03969 0.03453 =
0.03426 -0.01154 -0.00307 -0.01052
AFIX 43
H11 2 0.848641 0.575175 0.438104 11.00000 -1.20000
AFIX 0
C12 1 0.686522 0.713069 0.330390 11.00000 0.04207 0.02352 =
0.04506 -0.01409 -0.00209 -0.00696
AFIX 43
H12 2 0.695999 0.796604 0.350676 11.00000 -1.20000
AFIX 0
C13 1 0.582435 0.717905 0.248015 11.00000 0.03653 0.02003 =
0.04116 -0.00677 0.00000 -0.00380
AFIX 43
H13 2 0.522015 0.805217 0.210987 11.00000 -1.20000
AFIX 0
C14 1 0.568570 0.591838 0.220868 11.00000 0.03201 0.02020 =
0.02778 -0.00294 0.00015 -0.00404
C15 1 0.460684 0.584386 0.131395 11.00000 0.03229 0.02372 =
0.02880 -0.00329 0.00082 -0.00459
C16 1 0.857465 0.312111 0.397500 11.00000 0.03543 0.03004 =
0.02889 -0.00576 -0.00269 -0.00696
O1 6 0.109346 0.440105 0.233280 11.00000 0.04321 0.03378 =
0.05816 -0.00385 -0.00706 -0.00564
H1 2 0.185586 0.396184 0.274301 11.00000 0.06255
N1 5 -0.101577 0.610181 0.082309 11.00000 0.03703 0.03778 =
0.04202 -0.01342 0.00631 -0.01271
H1A 2 -0.088930 0.518099 0.096315 11.00000 0.07078
C1 1 0.089775 0.583308 0.225369 11.00000 0.03397 0.03458 =
0.04026 -0.00496 0.00512 -0.00796
C2 1 0.164207 0.646742 0.289259 11.00000 0.03918 0.05022 =
0.04117 -0.00873 -0.00032 -0.00505
AFIX 43
H2 2 0.237306 0.590373 0.342684 11.00000 -1.20000
AFIX 0
C3 1 0.130799 0.797658 0.274673 11.00000 0.05009 0.05716 =
0.05181 -0.02584 0.00404 -0.01873
AFIX 43
H3A 2 0.181465 0.839138 0.319434 11.00000 -1.20000
AFIX 0
C4 1 0.026164 0.883260 0.196575 11.00000 0.05305 0.03660 =
0.05891 -0.01701 0.00702 -0.01299
AFIX 43
H4 2 0.006611 0.982334 0.187777 11.00000 -1.20000
AFIX 0
C5 1 -0.164262 0.901357 0.047621 11.00000 0.04456 0.03680 =
0.05156 -0.00375 0.00848 -0.00384
AFIX 43
H5A 2 -0.188277 1.000856 0.035653 11.00000 -1.20000
AFIX 0
C6 1 -0.238313 0.835802 -0.014306 11.00000 0.04347 0.05539 =
0.04653 0.00156 -0.00575 -0.00255
AFIX 43
H6 2 -0.309582 0.889937 -0.069511 11.00000 -1.20000
AFIX 0
C7 1 -0.206355 0.687550 0.005799 11.00000 0.03879 0.06139 =
0.04064 -0.01307 0.00116 -0.01713
AFIX 43
H7 2 -0.258996 0.641940 -0.034829 11.00000 -1.20000
AFIX 0
C8 1 -0.021324 0.670603 0.145615 11.00000 0.02895 0.03471 =
0.03761 -0.00804 0.00794 -0.00673
C9 1 -0.052279 0.821976 0.129272 11.00000 0.04073 0.03301 =
0.04141 -0.00761 0.00571 -0.00731
O1W 6 1.156714 0.080441 0.534268 11.00000 0.05447 0.03095 =
0.05884 -0.00010 -0.00520 -0.00292
H1WA 2 1.223675 0.043342 0.493719 11.00000 0.08882
H1WB 2 1.129429 0.006092 0.569854 11.00000 0.09314
O2W 6 1.374046 -0.060679 0.419111 11.00000 0.06077 0.04820 =
0.05971 -0.00593 0.00241 -0.01358
H2WA 2 1.413762 -0.006927 0.368818 11.00000 0.11593
H2WB 2 1.444321 -0.123834 0.459538 11.00000 0.12248
HKLF 4
REM 188
REM wR2 = 0.1046, GooF = S = 1.013, Restrained GooF = 1.012 for all data
REM R1 = 0.0415 for 3092 Fo > 4sig(Fo) and 0.0611 for all 4134 data
REM 295 parameters refined using 8 restraints
END
WGHT 0.0387 0.0000
REM Highest difference peak 0.390, deepest hole -0.375, 1-sigma level 0.074
Q1 1 0.7248 0.2860 0.1817 11.00000 0.05 0.39
;
_shelx_res_checksum 28934
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
Cu Cu1 0.61613(6) 0.28127(4) 0.24128(4) 0.02919(15) Uani d 1 . .
Cl Cl1 0.42036(11) 0.28777(9) 0.37398(7) 0.0420(2) Uani d 1 . .
Cl Cl2 0.56984(12) 0.08134(9) 0.20741(8) 0.0451(2) Uani d 1 . .
Cl Cl3 0.81820(10) 0.29892(8) 0.10741(6) 0.03518(19) Uani d 1 . .
O O2 0.4368(3) 0.4718(2) 0.11873(18) 0.0346(5) Uani d 1 . .
O O3 0.4004(3) 0.7115(2) 0.0718(2) 0.0405(6) Uani d 1 . .
H H3 0.344(4) 0.701(4) 0.024(2) 0.041(11) Uiso d 1 . .
O O4 0.8324(3) 0.2084(2) 0.36886(19) 0.0385(6) Uani d 1 . .
O O5 0.9662(3) 0.3119(3) 0.4671(2) 0.0439(6) Uani d 1 . .
H H5 1.015(7) 0.229(2) 0.486(5) 0.11(2) Uiso d 1 . .
N N2 0.6552(3) 0.4647(3) 0.27169(19) 0.0261(5) Uani d 1 . .
C C10 0.7590(4) 0.4598(3) 0.3508(2) 0.0282(6) Uani d 1 . .
C C11 0.7769(4) 0.5813(4) 0.3825(3) 0.0351(7) Uani d 1 . .
H H11 0.848641 0.575175 0.438104 0.042 Uiso calc 1 . .
C C12 0.6865(4) 0.7131(3) 0.3304(3) 0.0358(7) Uani d 1 . .
H H12 0.695999 0.796604 0.350676 0.043 Uiso calc 1 . .
C C13 0.5824(4) 0.7179(3) 0.2480(3) 0.0329(7) Uani d 1 . .
H H13 0.522015 0.805217 0.210987 0.039 Uiso calc 1 . .
C C14 0.5686(4) 0.5918(3) 0.2209(2) 0.0273(6) Uani d 1 . .
C C15 0.4607(4) 0.5844(3) 0.1314(2) 0.0289(6) Uani d 1 . .
C C16 0.8575(4) 0.3121(3) 0.3975(2) 0.0315(7) Uani d 1 . .
O O1 0.1093(3) 0.4401(3) 0.2333(2) 0.0463(6) Uani d 1 . .
H H1 0.186(4) 0.396(4) 0.274(3) 0.063(15) Uiso d 1 . .
N N1 -0.1016(4) 0.6102(3) 0.0823(2) 0.0376(6) Uani d 1 . .
H H1A -0.089(6) 0.5181(12) 0.096(4) 0.071(15) Uiso d 1 . .
C C1 0.0898(4) 0.5833(4) 0.2254(3) 0.0367(8) Uani d 1 . .
C C2 0.1642(4) 0.6467(4) 0.2893(3) 0.0444(9) Uani d 1 . .
H H2 0.237306 0.590373 0.342684 0.053 Uiso calc 1 . .
C C3 0.1308(5) 0.7977(4) 0.2747(3) 0.0498(10) Uani d 1 . .
H H3A 0.181465 0.839138 0.319434 0.060 Uiso calc 1 . .
C C4 0.0262(5) 0.8833(4) 0.1966(3) 0.0480(9) Uani d 1 . .
H H4 0.006611 0.982334 0.187777 0.058 Uiso calc 1 . .
C C5 -0.1643(5) 0.9014(4) 0.0476(3) 0.0460(9) Uani d 1 . .
H H5A -0.188277 1.000856 0.035653 0.055 Uiso calc 1 . .
C C6 -0.2383(5) 0.8358(5) -0.0143(3) 0.0516(10) Uani d 1 . .
H H6 -0.309582 0.889937 -0.069511 0.062 Uiso calc 1 . .
C C7 -0.2064(4) 0.6876(4) 0.0058(3) 0.0457(9) Uani d 1 . .
H H7 -0.258996 0.641940 -0.034829 0.055 Uiso calc 1 . .
C C8 -0.0213(4) 0.6706(4) 0.1456(3) 0.0338(7) Uani d 1 . .
C C9 -0.0523(4) 0.8220(4) 0.1293(3) 0.0386(8) Uani d 1 . .
O O1W 1.1567(4) 0.0804(3) 0.5343(3) 0.0505(7) Uani d 1 . .
H H1WA 1.224(5) 0.043(6) 0.494(3) 0.09(2) Uiso d 1 . .
H H1WB 1.129(6) 0.006(3) 0.570(4) 0.09(2) Uiso d 1 . .
O O2W 1.3740(4) -0.0607(3) 0.4191(3) 0.0569(7) Uani d 1 . .
H H2WA 1.414(7) -0.007(6) 0.369(4) 0.12(2) Uiso d 1 . .
H H2WB 1.444(6) -0.124(5) 0.460(4) 0.12(3) 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 0.0366(3) 0.0193(2) 0.0320(3) -0.00748(18) -0.00345(19) -0.00455(17)
Cl1 0.0436(5) 0.0361(4) 0.0420(5) -0.0075(4) 0.0053(4) -0.0005(3)
Cl2 0.0609(6) 0.0261(4) 0.0537(5) -0.0171(4) 0.0002(4) -0.0127(3)
Cl3 0.0375(4) 0.0329(4) 0.0357(4) -0.0071(3) 0.0002(3) -0.0089(3)
O2 0.0406(13) 0.0265(11) 0.0367(13) -0.0077(10) -0.0072(10) -0.0060(9)
O3 0.0534(15) 0.0261(12) 0.0377(13) -0.0049(11) -0.0148(12) -0.0006(10)
O4 0.0473(14) 0.0244(11) 0.0421(14) -0.0053(10) -0.0126(11) -0.0047(10)
O5 0.0500(15) 0.0329(14) 0.0455(15) -0.0011(11) -0.0215(12) -0.0075(11)
N2 0.0313(13) 0.0201(12) 0.0264(13) -0.0064(10) -0.0015(10) -0.0034(10)
C10 0.0319(16) 0.0233(15) 0.0291(16) -0.0063(12) -0.0023(12) -0.0045(12)
C11 0.0397(18) 0.0345(17) 0.0343(18) -0.0105(15) -0.0031(14) -0.0115(14)
C12 0.0421(19) 0.0235(15) 0.045(2) -0.0070(14) -0.0021(15) -0.0141(14)
C13 0.0365(17) 0.0200(14) 0.0412(18) -0.0038(13) 0.0000(14) -0.0068(13)
C14 0.0320(15) 0.0202(14) 0.0278(15) -0.0040(12) 0.0002(12) -0.0029(11)
C15 0.0323(16) 0.0237(15) 0.0288(16) -0.0046(12) 0.0008(13) -0.0033(12)
C16 0.0354(17) 0.0300(16) 0.0289(16) -0.0070(13) -0.0027(13) -0.0058(12)
O1 0.0432(15) 0.0338(13) 0.0582(17) -0.0056(11) -0.0071(13) -0.0038(12)
N1 0.0370(15) 0.0378(16) 0.0420(17) -0.0127(13) 0.0063(13) -0.0134(13)
C1 0.0340(17) 0.0346(18) 0.0403(19) -0.0080(14) 0.0051(14) -0.0050(14)
C2 0.0392(19) 0.050(2) 0.041(2) -0.0050(17) -0.0003(16) -0.0087(16)
C3 0.050(2) 0.057(2) 0.052(2) -0.0187(19) 0.0040(18) -0.0258(19)
C4 0.053(2) 0.037(2) 0.059(2) -0.0130(17) 0.0070(19) -0.0170(17)
C5 0.045(2) 0.0368(19) 0.052(2) -0.0038(16) 0.0085(17) -0.0038(17)
C6 0.043(2) 0.055(2) 0.047(2) -0.0026(19) -0.0058(18) 0.0016(19)
C7 0.0388(19) 0.061(2) 0.041(2) -0.0171(18) 0.0012(16) -0.0131(18)
C8 0.0289(16) 0.0347(17) 0.0376(18) -0.0067(13) 0.0079(13) -0.0080(14)
C9 0.0407(19) 0.0330(17) 0.0414(19) -0.0073(15) 0.0057(15) -0.0076(14)
O1W 0.0545(18) 0.0310(14) 0.0588(18) -0.0029(13) -0.0052(15) -0.0001(13)
O2W 0.0608(19) 0.0482(17) 0.060(2) -0.0136(15) 0.0024(16) -0.0059(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Cu1 Cl3 . . 174.14(3) ?
Cl1 Cu1 O2 . . 90.47(6) ?
Cl2 Cu1 Cl1 . . 93.30(4) ?
Cl2 Cu1 Cl3 . . 92.50(4) ?
Cl2 Cu1 O2 . . 104.88(6) ?
Cl2 Cu1 O4 . . 105.45(6) ?
Cl3 Cu1 O2 . . 87.19(6) ?
O4 Cu1 Cl1 . . 92.42(7) ?
O4 Cu1 Cl3 . . 86.88(7) ?
O4 Cu1 O2 . . 149.30(8) ?
N2 Cu1 Cl1 . . 86.29(8) ?
N2 Cu1 Cl2 . . 179.23(8) ?
N2 Cu1 Cl3 . . 87.90(8) ?
N2 Cu1 O2 . . 74.48(9) ?
N2 Cu1 O4 . . 75.23(9) ?
C15 O2 Cu1 . . 107.79(19) ?
C15 O3 H3 . . 108(3) ?
C16 O4 Cu1 . . 109.41(19) ?
C16 O5 H5 . . 106(4) ?
C10 N2 Cu1 . . 119.7(2) ?
C14 N2 Cu1 . . 121.0(2) ?
C14 N2 C10 . . 119.0(3) ?
N2 C10 C11 . . 122.0(3) ?
N2 C10 C16 . . 114.3(3) ?
C11 C10 C16 . . 123.7(3) ?
C10 C11 H11 . . 120.5 ?
C10 C11 C12 . . 119.1(3) ?
C12 C11 H11 . . 120.5 ?
C11 C12 H12 . . 120.6 ?
C13 C12 C11 . . 118.7(3) ?
C13 C12 H12 . . 120.6 ?
C12 C13 H13 . . 120.3 ?
C12 C13 C14 . . 119.4(3) ?
C14 C13 H13 . . 120.3 ?
N2 C14 C13 . . 121.8(3) ?
N2 C14 C15 . . 114.2(3) ?
C13 C14 C15 . . 124.0(3) ?
O2 C15 O3 . . 126.0(3) ?
O2 C15 C14 . . 121.7(3) ?
O3 C15 C14 . . 112.2(3) ?
O4 C16 O5 . . 126.2(3) ?
O4 C16 C10 . . 120.6(3) ?
O5 C16 C10 . . 113.1(3) ?
C1 O1 H1 . . 110(3) ?
C7 N1 H1A . . 119(3) ?
C7 N1 C8 . . 122.6(3) ?
C8 N1 H1A . . 118(3) ?
O1 C1 C2 . . 125.7(3) ?
O1 C1 C8 . . 115.5(3) ?
C2 C1 C8 . . 118.8(3) ?
C1 C2 H2 . . 119.8 ?
C1 C2 C3 . . 120.4(4) ?
C3 C2 H2 . . 119.8 ?
C2 C3 H3A . . 119.3 ?
C4 C3 C2 . . 121.3(4) ?
C4 C3 H3A . . 119.3 ?
C3 C4 H4 . . 120.1 ?
C3 C4 C9 . . 119.9(4) ?
C9 C4 H4 . . 120.1 ?
C6 C5 H5A . . 119.3 ?
C6 C5 C9 . . 121.4(4) ?
C9 C5 H5A . . 119.3 ?
C5 C6 H6 . . 120.4 ?
C5 C6 C7 . . 119.2(4) ?
C7 C6 H6 . . 120.4 ?
N1 C7 C6 . . 120.6(4) ?
N1 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
N1 C8 C1 . . 120.3(3) ?
N1 C8 C9 . . 118.8(3) ?
C1 C8 C9 . . 120.9(3) ?
C4 C9 C5 . . 124.0(3) ?
C4 C9 C8 . . 118.6(3) ?
C5 C9 C8 . . 117.3(3) ?
H1WA O1W H1WB . . 100(5) ?
H2WA O2W H2WB . . 114(6) ?
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
Cu1 Cl1 . 2.3688(11) ?
Cu1 Cl2 . 2.2067(9) ?
Cu1 Cl3 . 2.4190(10) ?
Cu1 O2 . 2.424(2) ?
Cu1 O4 . 2.366(2) ?
Cu1 N2 . 2.011(2) ?
O2 C15 . 1.205(4) ?
O3 H3 . 0.822(10) ?
O3 C15 . 1.312(4) ?
O4 C16 . 1.212(4) ?
O5 H5 . 0.818(10) ?
O5 C16 . 1.295(4) ?
N2 C10 . 1.343(4) ?
N2 C14 . 1.338(4) ?
C10 C11 . 1.377(4) ?
C10 C16 . 1.508(4) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.386(5) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.377(5) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.382(4) ?
C14 C15 . 1.506(4) ?
O1 H1 . 0.822(10) ?
O1 C1 . 1.357(4) ?
N1 H1A . 0.863(10) ?
N1 C7 . 1.323(5) ?
N1 C8 . 1.369(4) ?
C1 C2 . 1.365(5) ?
C1 C8 . 1.407(5) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.414(6) ?
C3 H3A . 0.9300 ?
C3 C4 . 1.359(6) ?
C4 H4 . 0.9300 ?
C4 C9 . 1.402(5) ?
C5 H5A . 0.9300 ?
C5 C6 . 1.360(6) ?
C5 C9 . 1.405(5) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.384(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.417(5) ?
O1W H1WA . 0.847(10) ?
O1W H1WB . 0.844(10) ?
O2W H2WA . 0.853(10) ?
O2W H2WB . 0.850(10) ?
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
O1 H1 Cl1 . 0.82(4) 2.31(4) 3.124(3) 172(3) yes
O1W H1WA O2W . 0.85(4) 1.86(4) 2.697(5) 172(5) yes
N1 H1A Cl3 1_455 0.86(2) 2.41(3) 3.201(3) 154(5) yes
O1W H1WB O4 2_756 0.84(4) 2.04(3) 2.808(4) 152(4) yes
O3 H3 Cl3 2_665 0.82(3) 2.20(3) 3.015(3) 173(4) yes
O2W H2WA Cl2 1_655 0.86(6) 2.53(5) 3.361(4) 163(5) yes
O2W H2WB Cl1 2_756 0.85(5) 2.50(5) 3.317(4) 160(4) yes
O5 H5 O1W . 0.82(4) 1.69(4) 2.477(4) 162(5) yes
C3 H3A O2W 1_465 0.9300 2.5600 3.473(5) 168.00 yes
C6 H6 Cl2 2_565 0.9300 2.7800 3.622(4) 151.00 yes
C7 H7 O2 2_565 0.9300 2.4400 3.356(4) 169.00 yes
C11 H11 O5 2_766 0.9300 2.5600 3.396(5) 150.00 yes
C12 H12 O1W 2_766 0.9300 2.5800 3.412(5) 148.00 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
Cu1 O2 C15 O3 . . . . 171.8(3) ?
Cu1 O2 C15 C14 . . . . -7.7(4) ?
Cu1 O4 C16 O5 . . . . 179.5(3) ?
Cu1 O4 C16 C10 . . . . -1.1(4) ?
Cu1 N2 C10 C11 . . . . -172.8(3) ?
Cu1 N2 C10 C16 . . . . 9.7(4) ?
Cu1 N2 C14 C13 . . . . 173.5(2) ?
Cu1 N2 C14 C15 . . . . -8.1(4) ?
N2 C10 C11 C12 . . . . -0.8(5) ?
N2 C10 C16 O4 . . . . -5.1(5) ?
N2 C10 C16 O5 . . . . 174.4(3) ?
N2 C14 C15 O2 . . . . 11.1(5) ?
N2 C14 C15 O3 . . . . -168.5(3) ?
C10 N2 C14 C13 . . . . -0.4(5) ?
C10 N2 C14 C15 . . . . 178.0(3) ?
C10 C11 C12 C13 . . . . -0.4(5) ?
C11 C10 C16 O4 . . . . 177.5(3) ?
C11 C10 C16 O5 . . . . -3.1(5) ?
C11 C12 C13 C14 . . . . 1.2(5) ?
C12 C13 C14 N2 . . . . -0.8(5) ?
C12 C13 C14 C15 . . . . -179.1(3) ?
C13 C14 C15 O2 . . . . -170.6(3) ?
C13 C14 C15 O3 . . . . 9.8(5) ?
C14 N2 C10 C11 . . . . 1.2(5) ?
C14 N2 C10 C16 . . . . -176.3(3) ?
C16 C10 C11 C12 . . . . 176.5(3) ?
O1 C1 C2 C3 . . . . -178.4(3) ?
O1 C1 C8 N1 . . . . 0.1(5) ?
O1 C1 C8 C9 . . . . -179.9(3) ?
N1 C8 C9 C4 . . . . 177.9(3) ?
N1 C8 C9 C5 . . . . -0.3(5) ?
C1 C2 C3 C4 . . . . -0.8(6) ?
C1 C8 C9 C4 . . . . -2.1(5) ?
C1 C8 C9 C5 . . . . 179.7(3) ?
C2 C1 C8 N1 . . . . -178.1(3) ?
C2 C1 C8 C9 . . . . 1.9(5) ?
C2 C3 C4 C9 . . . . 0.7(6) ?
C3 C4 C9 C5 . . . . 178.9(4) ?
C3 C4 C9 C8 . . . . 0.8(6) ?
C5 C6 C7 N1 . . . . -1.9(6) ?
C6 C5 C9 C4 . . . . -179.1(4) ?
C6 C5 C9 C8 . . . . -0.9(6) ?
C7 N1 C8 C1 . . . . -179.5(3) ?
C7 N1 C8 C9 . . . . 0.5(5) ?
C8 N1 C7 C6 . . . . 0.7(6) ?
C8 C1 C2 C3 . . . . -0.5(6) ?
C9 C5 C6 C7 . . . . 2.1(6) ?