#------------------------------------------------------------------------------
#$Date: 2024-01-07 12:49:32 +0100 (Sun, 07 Jan 2024) $
#$Revision: 288937 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022934.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_2022934
loop_
_publ_author_name
'Chaisuriya, Wanassanan'
'Chainok, Kittipong'
'Wannarit, Nanthawat'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of a new mononuclear
copper(II) complex:
[bis(pyridin-2-yl-\kN)amine](formato-\kO)(m-hydroxybenzoato-\k2
O,O′)copper(II)
;
_journal_coeditor_code WM5700
_journal_issue 12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1115
_journal_page_last 1120
_journal_paper_doi 10.1107/S2056989023009234
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Cu (C7 H5 O3) (H C O2) (C10 H9 N3)]'
_chemical_formula_moiety 'C18 H15 Cu N3 O5'
_chemical_formula_sum 'C18 H15 Cu N3 O5'
_chemical_formula_weight 416.87
_chemical_name_systematic
'[Bis(pyridin-2-yl-\kN)amine](formato-\kO)(m-hydroxybenzoato-\k^2^O,O')copper(II)'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 99.2420(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.3265(3)
_cell_length_b 14.9699(5)
_cell_length_c 13.9523(4)
_cell_measurement_reflns_used 2887
_cell_measurement_temperature 296.15
_cell_measurement_theta_max 27.649
_cell_measurement_theta_min 2.828
_cell_volume 1716.53(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296.15
_diffrn_detector 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle Kappa diffractometer'
_diffrn_measurement_device_type 'Bruker D8 Quest Cmos Photon-II'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0748
_diffrn_reflns_av_unetI/netI 0.0619
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 18907
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.305
_diffrn_reflns_theta_min 3.001
_diffrn_source 'sealed x-ray tube'
_diffrn_source_current 30.0
_diffrn_source_power 1.5
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.309
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6499
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'clear dark green'
_exptl_crystal_density_diffrn 1.613
_exptl_crystal_description block
_exptl_crystal_F_000 852
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.384
_refine_diff_density_min -0.542
_refine_ls_extinction_coef 0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.012
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 246
_refine_ls_number_reflns 4262
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.012
_refine_ls_R_factor_all 0.0891
_refine_ls_R_factor_gt 0.0455
_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^)+(0.0412P)^2^+1.0329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0960
_refine_ls_wR_factor_ref 0.1148
_reflns_number_gt 2779
_reflns_number_total 4262
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5700sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022934.cif.'
_cod_database_code 2022934
_cod_database_fobs_code 2022934
_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 0.859
_shelx_estimated_absorpt_t_max 0.880
_shelx_hkl_file
;
2 0 0 5186.28 170.88
2 0 0 5108.49 171.28
-2 0 0 5344.67 171.08
3 0 0 326.07 17.00
3 0 0 338.77 16.80
-3 0 0 335.07 17.00
-3 0 0 333.77 16.90
-4 0 0 22.00 5.40
4 0 0 14.00 5.10
-4 0 0 14.10 5.00
4 0 0 14.00 4.60
-5 0 0 725.23 33.60
5 0 0 663.03 32.30
5 0 0 717.53 34.20
-5 0 0 744.43 33.90
6 0 0 97.29 13.50
6 0 0 72.19 10.00
-6 0 0 94.49 12.80
-6 0 0 66.49 10.30
-7 0 0 207.18 17.50
7 0 0 205.78 17.20
-7 0 0 200.08 17.60
7 0 0 173.08 17.50
-8 0 0 212.78 19.50
8 0 0 174.18 18.20
-8 0 0 223.48 20.20
8 0 0 208.08 20.20
9 0 0 14.70 7.00
9 0 0 -0.30 7.60
10 0 0 -0.10 6.00
2 -1 0 126.69 7.80
-2 -1 0 123.99 8.30
-2 -1 0 116.89 7.80
2 -1 0 120.39 8.50
-2 1 0 135.39 8.40
2 1 0 125.09 8.10
2 1 0 113.59 7.90
-2 1 0 130.39 8.00
3 -1 0 523.95 23.50
3 -1 0 579.74 25.00
-3 -1 0 547.65 24.20
-3 -1 0 557.44 24.50
-3 1 0 542.25 24.40
3 1 0 563.04 24.50
-3 1 0 530.05 23.60
3 1 0 548.05 24.10
4 -1 0 7.30 3.50
4 -1 0 9.90 4.20
-4 -1 0 11.70 4.20
-4 -1 0 3.00 2.80
4 1 0 8.50 3.80
4 1 0 6.20 3.70
-4 1 0 8.70 3.70
-4 1 0 10.10 4.30
-5 -1 0 9.60 4.40
5 -1 0 7.10 3.90
5 -1 0 7.40 4.20
-5 -1 0 11.90 4.30
-5 1 0 8.90 4.60
-5 1 0 8.70 4.00
5 1 0 6.00 4.20
5 1 0 9.30 4.20
-6 -1 0 194.18 16.40
-6 -1 0 199.08 16.30
6 -1 0 201.18 15.60
6 -1 0 213.28 17.50
6 1 0 196.38 15.80
6 1 0 198.58 16.80
-6 1 0 218.58 16.90
-6 1 0 182.58 15.20
7 -1 0 5.90 5.70
-7 -1 0 15.30 7.50
7 -1 0 0.40 3.30
-7 -1 0 7.10 4.90
7 1 0 7.60 4.90
7 1 0 4.40 5.40
-7 1 0 2.10 5.30
-8 -1 0 49.30 10.70
8 -1 0 29.00 9.00
-8 -1 0 46.90 10.60
8 -1 0 36.10 9.00
8 1 0 45.20 9.70
8 1 0 34.50 10.00
-8 1 0 46.80 10.80
-9 -1 0 15.10 7.90
9 -1 0 5.60 7.70
9 -1 0 -4.20 6.20
9 1 0 14.70 8.20
9 1 0 14.70 7.80
10 -1 0 0.30 9.10
10 1 0 5.80 9.30
1 -2 0 267.27 10.80
-1 -2 0 230.98 11.30
1 -2 0 248.08 11.60
-1 2 0 270.57 11.80
1 2 0 252.27 11.50
2 -2 0 12.40 3.60
-2 -2 0 14.70 3.70
2 -2 0 12.90 3.00
-2 2 0 19.00 4.20
2 2 0 10.40 3.20
2 2 0 10.60 3.00
-3 -2 0 298.27 16.20
3 -2 0 282.37 14.90
-3 -2 0 305.57 15.90
3 -2 0 281.37 16.20
-3 2 0 289.87 15.90
3 2 0 305.07 16.00
3 2 0 298.27 16.10
-4 -2 0 50.29 8.20
-4 -2 0 55.49 8.40
4 -2 0 53.69 8.00
4 -2 0 41.00 7.20
4 2 0 50.49 8.30
4 2 0 69.19 9.40
-4 2 0 48.70 8.00
5 -2 0 458.95 25.80
5 -2 0 519.35 24.90
-5 -2 0 470.75 25.50
-5 -2 0 411.26 24.00
5 2 0 457.65 25.10
5 2 0 443.96 24.80
-5 2 0 425.16 24.50
6 -2 0 58.09 10.10
-6 -2 0 43.50 8.20
6 -2 0 53.69 10.20
-6 -2 0 26.30 7.50
6 2 0 51.59 9.80
-6 2 0 61.49 10.40
6 2 0 66.89 10.90
-7 -2 0 151.28 18.10
-7 -2 0 120.09 15.70
7 -2 0 142.29 18.50
7 -2 0 131.99 13.70
7 2 0 157.78 15.60
7 2 0 127.09 16.30
-7 2 0 92.39 13.50
-8 -2 0 149.99 18.70
8 -2 0 138.69 14.80
-8 -2 0 134.99 17.40
8 -2 0 116.29 17.80
8 2 0 174.28 21.40
-8 2 0 105.39 15.00
8 2 0 157.98 16.30
9 -2 0 12.70 8.20
-9 -2 0 5.00 5.90
9 -2 0 25.20 8.10
9 2 0 19.30 10.30
9 2 0 20.80 11.60
-10 -2 0 -1.50 6.80
10 -2 0 -2.00 8.00
10 2 0 14.60 9.60
0 -3 0 -1.00 1.50
0 3 0 2.40 1.80
1 -3 0 102.89 6.20
-1 -3 0 88.29 6.60
1 -3 0 85.79 6.70
-1 3 0 73.29 6.40
-1 3 0 97.99 5.90
1 3 0 86.19 6.60
-2 -3 0 520.15 22.90
2 -3 0 543.85 21.40
2 -3 0 497.85 22.50
2 3 0 532.45 22.30
2 3 0 519.85 22.60
-2 3 0 531.95 22.80
3 -3 0 142.69 10.90
-3 -3 0 124.29 10.30
3 -3 0 133.49 9.20
-3 3 0 119.39 10.00
3 3 0 124.99 10.00
3 3 0 144.89 10.40
4 -3 0 98.69 9.00
-4 -3 0 126.39 11.40
4 -3 0 113.29 11.20
-4 3 0 121.59 10.60
4 3 0 103.69 9.90
4 3 0 97.69 10.00
-5 -3 0 9.30 4.50
5 -3 0 6.60 3.60
-5 -3 0 3.10 3.80
5 -3 0 8.90 5.40
-5 3 0 7.50 4.30
5 3 0 6.30 4.40
5 3 0 9.40 4.50
-6 -3 0 251.87 19.60
6 -3 0 247.68 17.60
-6 -3 0 260.77 18.90
6 -3 0 212.68 18.90
-6 3 0 255.27 18.80
6 3 0 228.48 18.10
6 3 0 274.87 19.70
7 -3 0 28.20 9.30
-7 -3 0 41.90 9.90
-7 -3 0 30.40 7.70
7 -3 0 35.00 8.10
7 3 0 33.20 9.50
7 3 0 28.10 6.80
-7 3 0 30.30 8.10
8 -3 0 19.00 9.60
8 -3 0 42.10 9.70
-8 -3 0 29.20 9.30
-8 -3 0 23.30 9.10
8 3 0 39.30 8.80
8 3 0 14.40 7.90
-8 3 0 24.50 9.10
-9 -3 0 2.50 5.80
9 -3 0 5.70 8.30
9 -3 0 9.40 7.30
9 3 0 14.00 8.60
10 -3 0 7.30 8.10
-10 -3 0 -8.00 5.90
10 3 0 3.60 8.20
0 -4 0 2339.17 82.19
0 4 0 2542.45 82.49
-1 -4 0 74.09 6.80
1 -4 0 78.39 6.10
-1 4 0 73.69 5.90
-1 4 0 89.29 7.30
1 4 0 83.69 6.90
2 -4 0 3.40 3.30
-2 -4 0 5.20 3.30
2 -4 0 4.40 2.50
-2 4 0 4.00 2.40
2 4 0 -0.70 2.30
-2 4 0 2.00 2.90
-3 -4 0 118.09 10.10
3 -4 0 103.59 8.30
3 -4 0 93.79 9.50
3 4 0 111.49 9.40
3 4 0 106.49 9.60
-3 4 0 110.59 10.00
4 -4 0 8.00 3.00
-4 -4 0 -1.60 2.50
4 -4 0 -2.20 3.70
4 -4 0 3.50 2.60
4 4 0 1.90 2.70
4 4 0 4.00 3.50
-4 4 0 -3.20 2.70
5 -4 0 418.96 22.30
-5 -4 0 388.86 23.90
5 -4 0 412.26 24.80
5 4 0 398.66 23.70
-5 4 0 374.46 23.30
5 4 0 428.56 24.10
-6 -4 0 5.80 5.60
6 -4 0 10.30 6.00
6 -4 0 12.80 4.50
6 4 0 13.00 5.10
6 4 0 14.30 6.20
-6 4 0 8.10 5.60
7 -4 0 19.20 6.70
7 -4 0 14.80 8.40
-7 -4 0 22.50 7.30
-7 4 0 34.30 8.30
7 4 0 16.40 7.30
7 4 0 17.70 6.40
-8 -4 0 83.59 15.20
8 -4 0 63.79 10.80
8 -4 0 85.69 15.70
8 4 0 75.39 13.40
8 4 0 79.99 13.10
-8 4 0 79.09 13.40
9 -4 0 11.60 6.80
-9 -4 0 -2.70 5.70
9 -4 0 1.70 5.50
9 -4 0 2.60 7.70
9 4 0 -3.30 5.30
10 -4 0 2.80 7.00
10 -4 0 9.50 9.40
-10 -4 0 -8.70 6.10
10 4 0 6.90 7.80
0 -5 0 2.60 2.40
0 5 0 2.90 2.50
-1 -5 0 405.26 18.20
1 -5 0 345.37 16.30
1 5 0 344.27 17.20
-1 5 0 366.66 16.40
-1 5 0 358.66 17.40
2 -5 0 -2.00 1.80
-2 -5 0 1.10 3.00
2 -5 0 0.40 2.80
-2 5 0 0.00 2.00
-2 5 0 -3.90 2.20
2 5 0 -0.10 2.30
3 -5 0 78.49 9.70
-3 -5 0 85.09 9.10
3 -5 0 67.89 6.90
3 5 0 64.89 8.20
-3 5 0 52.79 7.90
3 5 0 82.09 10.10
4 -5 0 265.97 16.00
-4 -5 0 281.27 18.60
4 -5 0 280.57 18.50
4 -5 0 271.37 15.80
-4 5 0 287.67 18.40
4 5 0 284.47 17.80
4 5 0 268.77 17.40
-5 -5 0 -2.20 3.60
5 -5 0 4.50 3.50
5 -5 0 -2.10 2.10
5 -5 0 -0.70 3.50
-5 5 0 2.50 3.90
5 5 0 0.60 3.50
5 5 0 6.00 4.50
6 -5 0 289.67 22.20
-6 -5 0 319.67 22.70
6 -5 0 299.17 19.80
6 -5 0 304.97 19.90
6 5 0 332.47 22.30
6 5 0 334.47 22.20
-6 5 0 262.97 21.00
7 -5 0 41.20 10.30
7 -5 0 28.30 7.30
7 -5 0 22.20 5.60
-7 -5 0 26.30 9.30
7 5 0 27.50 7.20
7 5 0 23.40 6.90
-7 5 0 26.10 8.50
-8 -5 0 6.80 7.10
8 -5 0 14.90 7.10
8 -5 0 13.40 6.10
8 -5 0 12.30 6.20
8 5 0 -3.10 5.70
8 5 0 10.10 8.00
-8 5 0 4.70 6.60
9 -5 0 6.30 7.80
9 -5 0 10.30 6.00
-9 -5 0 4.80 6.30
9 -5 0 9.00 6.20
9 5 0 5.50 7.10
10 -5 0 9.00 8.50
10 -5 0 -12.10 6.30
-10 -5 0 2.40 6.60
10 5 0 5.20 8.60
0 -6 0 113.19 8.80
0 6 0 119.19 8.80
-1 -6 0 11.10 4.20
1 -6 0 7.70 3.30
-1 6 0 4.70 3.00
-1 6 0 7.60 2.90
1 6 0 4.10 3.50
2 -6 0 155.68 10.10
-2 -6 0 137.19 11.10
2 -6 0 131.89 10.90
-2 6 0 133.09 10.90
-2 6 0 134.69 9.30
2 6 0 126.99 10.50
3 -6 0 146.79 12.70
3 -6 0 143.69 10.70
-3 -6 0 177.68 13.50
-3 6 0 153.78 12.80
3 6 0 150.78 12.20
4 -6 0 133.49 10.70
4 -6 0 133.89 12.70
-4 -6 0 123.49 12.10
4 6 0 135.59 12.30
-4 6 0 125.59 11.80
4 6 0 139.39 12.50
5 -6 0 104.79 10.50
5 -6 0 117.79 15.10
5 -6 0 111.09 10.70
-5 -6 0 134.49 13.90
5 6 0 119.99 13.00
5 6 0 144.89 13.20
-5 6 0 123.49 13.00
6 -6 0 6.10 5.20
-6 -6 0 1.70 4.30
6 -6 0 4.90 3.90
6 -6 0 -0.70 3.70
6 6 0 8.60 5.70
6 6 0 6.30 5.50
-6 6 0 5.80 4.60
7 -6 0 12.60 7.80
7 -6 0 18.40 6.80
7 -6 0 5.80 5.00
-7 -6 0 21.30 7.00
7 6 0 10.30 6.50
7 6 0 16.10 6.50
-7 6 0 4.60 6.20
8 -6 0 18.80 8.50
8 -6 0 12.00 6.50
8 -6 0 16.70 6.10
-8 -6 0 13.90 8.50
8 6 0 14.10 7.30
8 6 0 21.30 7.80
-9 -6 0 2.10 8.00
9 -6 0 0.90 6.10
9 -6 0 -6.60 4.80
9 -6 0 -6.40 6.20
9 6 0 -4.60 5.70
-10 -6 0 -6.70 7.30
10 -6 0 -4.90 6.50
10 -6 0 -13.90 5.30
10 6 0 0.20 8.10
0 -7 0 -1.40 2.10
0 7 0 0.90 2.50
1 -7 0 125.49 9.90
-1 -7 0 143.99 11.10
1 7 0 137.69 10.80
-1 7 0 141.29 9.90
-1 7 0 147.49 11.20
-2 -7 0 34.70 6.60
2 -7 0 54.29 7.50
-2 7 0 44.30 6.30
2 7 0 39.10 6.50
-2 7 0 55.39 8.50
3 -7 0 63.89 8.20
-3 -7 0 62.69 9.50
3 -7 0 52.49 8.90
3 7 0 86.89 11.20
-3 7 0 50.19 6.90
-3 7 0 55.59 8.70
4 -7 0 205.98 13.90
-4 -7 0 198.98 16.10
4 -7 0 181.38 15.70
-4 7 0 222.98 16.60
4 7 0 207.38 15.90
4 7 0 224.28 16.00
-5 -7 0 38.10 9.30
5 -7 0 45.50 8.60
5 -7 0 33.70 6.50
5 -7 0 24.00 8.60
-5 7 0 41.30 8.50
5 7 0 42.60 8.80
5 7 0 47.50 9.10
6 -7 0 167.48 14.40
6 -7 0 111.89 15.90
6 -7 0 180.38 14.70
-6 -7 0 109.29 16.40
6 7 0 152.48 15.70
-6 7 0 157.28 15.80
6 7 0 143.69 17.40
-7 -7 0 5.00 5.40
7 -7 0 1.50 4.10
7 -7 0 4.00 4.60
7 -7 0 3.70 6.90
7 7 0 3.40 5.80
7 7 0 -2.10 4.80
-7 7 0 3.60 7.00
-8 -7 0 20.60 8.50
8 -7 0 15.60 6.30
8 -7 0 8.50 7.80
8 -7 0 14.00 6.60
8 7 0 7.90 6.50
9 -7 0 -4.80 6.40
9 -7 0 2.80 8.50
9 -7 0 0.00 5.50
-9 -7 0 -1.30 5.50
9 7 0 -0.70 6.10
10 -7 0 1.20 8.00
-10 -7 0 13.20 8.10
10 -7 0 3.40 8.80
10 7 0 4.70 8.30
0 -8 0 245.98 15.00
0 8 0 238.68 14.60
-1 -8 0 15.50 4.80
1 -8 0 17.90 4.30
-1 8 0 21.70 5.40
-1 8 0 19.60 4.70
1 8 0 19.40 4.80
-2 -8 0 32.30 7.10
2 -8 0 14.30 4.00
2 8 0 32.80 6.70
-2 8 0 36.10 7.30
-2 8 0 25.80 5.10
-3 -8 0 28.10 6.80
3 -8 0 33.20 6.10
3 -8 0 28.40 6.90
3 8 0 33.90 7.40
-3 8 0 44.20 8.70
-3 8 0 19.40 5.00
4 -8 0 39.60 7.20
-4 -8 0 42.30 9.10
4 -8 0 33.90 8.30
4 8 0 50.39 9.70
4 8 0 26.70 7.20
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3 1 -18 27.80 6.80
3 1 -18 41.90 8.70
3 1 -18 28.20 9.20
3 1 -18 30.40 11.40
2 -1 -18 12.70 8.50
2 1 -18 14.60 7.30
2 1 -18 18.50 5.60
2 1 -18 14.50 4.70
2 1 -18 18.70 8.50
1 -1 -18 55.39 11.30
1 1 -18 55.49 10.60
1 1 -18 59.49 7.30
1 1 -18 52.89 6.40
1 1 -18 61.19 11.20
0 -1 -18 1.90 5.80
0 1 -18 -7.80 2.80
0 1 -18 1.30 2.60
0 1 -18 -9.20 6.10
0 1 -18 -7.70 4.70
-1 -1 -18 7.80 6.20
-1 1 -18 12.40 5.70
4 -2 -18 75.09 8.10
4 -2 -18 49.50 11.80
4 2 -18 62.39 10.20
4 2 -18 75.79 14.00
3 -2 -18 4.30 7.30
3 2 -18 21.50 8.50
3 2 -18 49.60 10.40
3 2 -18 37.10 8.10
2 -2 -18 67.69 13.10
2 2 -18 71.29 12.10
2 2 -18 80.79 10.90
2 2 -18 68.59 12.20
2 2 -18 77.59 9.60
1 -2 -18 -3.30 6.70
1 2 -18 -0.40 5.30
1 2 -18 -17.80 5.80
1 2 -18 -1.90 4.70
1 2 -18 -5.10 3.60
0 -2 -18 62.99 11.70
0 2 -18 70.49 10.70
0 2 -18 35.10 7.60
0 2 -18 35.90 8.20
0 2 -18 50.39 7.00
3 -3 -18 20.40 7.80
3 3 -18 16.10 8.10
3 3 -18 10.90 5.50
3 3 -18 14.40 8.90
2 -3 -18 19.90 8.60
2 3 -18 3.60 5.20
2 3 -18 -9.30 6.20
2 3 -18 2.80 5.50
2 3 -18 10.70 6.10
1 -3 -18 84.29 15.10
1 3 -18 81.89 10.70
1 3 -18 72.39 11.50
1 3 -18 82.39 11.40
1 3 -18 88.99 12.30
0 -3 -18 8.90 7.30
0 3 -18 1.20 4.20
0 3 -18 5.40 6.40
0 3 -18 4.60 5.40
3 -4 -18 0.70 7.40
3 4 -18 4.60 6.90
3 4 -18 11.00 6.20
3 4 -18 2.30 7.10
2 -4 -18 39.50 9.90
2 4 -18 18.10 7.30
2 4 -18 31.90 8.60
2 4 -18 28.30 7.60
2 4 -18 36.30 8.10
1 -4 -18 -2.90 6.40
1 4 -18 13.20 6.70
1 4 -18 -7.10 5.10
1 4 -18 1.40 4.90
0 4 -18 42.60 6.20
0 4 -18 48.90 6.40
2 -5 -18 2.80 7.10
2 5 -18 8.20 6.20
2 5 -18 13.00 7.90
2 5 -18 4.30 6.60
2 5 -18 11.40 7.20
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 39900
_shelx_res_file
;
TITL kcnwwc_cudpyamoh_0m_a_a.res in P2(1)/c
kcnwwc_cudpyamoh_0m_a.res
created by SHELXL-2016/6 at 22:20:52 on 12-Sep-2023
REM Old TITL KCNWWC_CudpyamOH_0m_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.168, Rweak 0.007, Alpha 0.045, Orientation as input
REM Formula found by SHELXT: C18 Cu N4 O4
CELL 0.71073 8.3265 14.9699 13.9523 90 99.242 90
ZERR 4 0.0003 0.0005 0.0004 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cu N O
UNIT 72 60 4 12 20
L.S. 10
PLAN 5
SIZE 0.12 0.1 0.1
TEMP 23
CONF
BOND $H
list 4
MORE -1
fmap 2
acta
OMIT 0 2 1
REM
REM
REM
WGHT 0.041200 1.032900
EXTI 0.002103
FVAR 0.40271
CU1 3 0.295747 0.277508 0.723128 11.00000 0.05609 0.03620 =
0.02653 0.00029 0.01924 0.00305
O1 5 0.432805 0.213325 0.629971 11.00000 0.05058 0.04035 =
0.03860 0.00346 0.02350 0.00229
O2 5 0.398765 0.357156 0.636928 11.00000 0.06687 0.04041 =
0.04185 -0.00147 0.03148 0.00658
O4 5 0.077896 0.263986 0.610916 11.00000 0.04384 0.08588 =
0.02810 0.00147 0.01325 0.01017
N3 4 0.272774 0.363447 0.826300 11.00000 0.04273 0.03456 =
0.02566 -0.00148 0.00940 -0.00259
O3 5 0.708524 0.171321 0.336236 11.00000 0.08140 0.04884 =
0.06139 -0.01566 0.05060 -0.01280
AFIX 147
H14 2 0.766121 0.186084 0.296455 11.00000 -1.50000
AFIX 0
N1 4 0.238201 0.175030 0.795224 11.00000 0.04614 0.03635 =
0.02618 0.00052 0.01005 0.00369
O5 5 -0.079139 0.293674 0.719237 11.00000 0.05643 0.08607 =
0.05214 0.00106 0.03010 0.00920
N2 4 0.153949 0.259337 0.921693 11.00000 0.04676 0.04158 =
0.02818 -0.00264 0.01810 -0.00348
AFIX 43
H5 2 0.104666 0.255311 0.971172 11.00000 -1.20000
AFIX 0
C12 1 0.544007 0.303727 0.514645 11.00000 0.03026 0.04089 =
0.02766 0.00295 0.01108 0.00264
C11 1 0.456157 0.290299 0.597998 11.00000 0.03308 0.04307 =
0.02722 -0.00074 0.00924 0.00337
C6 1 0.202315 0.344486 0.903545 11.00000 0.03719 0.04029 =
0.02591 0.00011 0.00985 0.00344
C14 1 0.669932 0.244071 0.384539 11.00000 0.03995 0.04221 =
0.03255 -0.00356 0.01548 -0.00363
C5 1 0.169305 0.179458 0.875892 11.00000 0.03797 0.03792 =
0.02530 0.00418 0.00715 0.00047
C13 1 0.585980 0.230830 0.462356 11.00000 0.03466 0.03708 =
0.03268 -0.00014 0.01251 -0.00280
AFIX 43
H13 2 0.558288 0.173368 0.479089 11.00000 -1.20000
AFIX 0
C10 1 0.326500 0.447861 0.816776 11.00000 0.06477 0.04506 =
0.03589 -0.00059 0.02145 -0.00645
AFIX 43
H10 2 0.377537 0.460746 0.763805 11.00000 -1.20000
AFIX 0
C1 1 0.250352 0.094146 0.754073 11.00000 0.08085 0.03534 =
0.04106 -0.00313 0.02515 0.00415
AFIX 43
H1 2 0.301024 0.090414 0.699464 11.00000 -1.20000
AFIX 0
C18 1 -0.054105 0.267622 0.640796 11.00000 0.03865 0.07185 =
0.03450 -0.00328 0.00556 0.00679
AFIX 43
H18 2 -0.144591 0.248072 0.598033 11.00000 -1.20000
AFIX 0
C7 1 0.179163 0.410948 0.971104 11.00000 0.06224 0.04824 =
0.03612 -0.00554 0.02054 0.00218
AFIX 43
H7 2 0.128076 0.397072 1.023790 11.00000 -1.20000
AFIX 0
C15 1 0.709112 0.330256 0.360513 11.00000 0.05134 0.05122 =
0.03926 0.00551 0.02448 -0.00515
AFIX 43
H15 2 0.763974 0.339829 0.308385 11.00000 -1.20000
AFIX 0
C17 1 0.585212 0.388591 0.490821 11.00000 0.05392 0.03745 =
0.04265 0.00070 0.02054 0.00567
AFIX 43
H17 2 0.558114 0.437171 0.526581 11.00000 -1.20000
AFIX 0
C4 1 0.111195 0.102518 0.915954 11.00000 0.05688 0.04661 =
0.04176 0.00825 0.02056 -0.00328
AFIX 43
H4 2 0.066687 0.105991 0.972858 11.00000 -1.20000
AFIX 0
C8 1 0.231587 0.495463 0.959235 11.00000 0.08505 0.04619 =
0.04616 -0.01454 0.02335 0.00306
AFIX 43
H8 2 0.215443 0.539988 1.003189 11.00000 -1.20000
AFIX 0
C16 1 0.667450 0.401571 0.413171 11.00000 0.06852 0.03763 =
0.05577 0.00637 0.02850 -0.00339
AFIX 43
H16 2 0.694665 0.459158 0.396586 11.00000 -1.20000
AFIX 0
C9 1 0.309994 0.514999 0.880443 11.00000 0.09709 0.03807 =
0.05103 -0.01004 0.02560 -0.01212
AFIX 43
H9 2 0.349664 0.571996 0.871705 11.00000 -1.20000
AFIX 0
C3 1 0.120553 0.022641 0.870738 11.00000 0.08339 0.03975 =
0.06463 0.00905 0.02909 -0.00531
AFIX 43
H3 2 0.078774 -0.028635 0.895207 11.00000 -1.20000
AFIX 0
C2 1 0.192063 0.018109 0.788716 11.00000 0.10378 0.03478 =
0.05847 -0.00115 0.02860 -0.00017
AFIX 43
H2 2 0.200367 -0.036176 0.757471 11.00000 -1.20000
AFIX 0
HKLF 4
REM kcnwwc_cudpyamoh_0m_a_a.res in P2(1)/c
REM R1 = 0.0455 for 2779 Fo > 4sig(Fo) and 0.0891 for all 4262 data
REM 246 parameters refined using 0 restraints
END
WGHT 0.0412 1.0330
REM Highest difference peak 0.384, deepest hole -0.542, 1-sigma level 0.070
Q1 1 -0.1181 0.1904 0.6336 11.00000 0.05 0.38
Q2 1 0.2254 0.2190 0.7767 11.00000 0.05 0.34
Q3 1 0.2770 0.3283 0.8058 11.00000 0.05 0.33
Q4 1 0.2849 0.1774 0.8188 11.00000 0.05 0.30
Q5 1 0.3389 0.3729 0.8420 11.00000 0.05 0.29
;
_shelx_res_checksum 78522
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.29575(5) 0.27751(3) 0.72313(2) 0.03822(15) Uani d 1 . .
O O1 0.4328(3) 0.21333(15) 0.62997(15) 0.0414(5) Uani d 1 . .
O O2 0.3988(3) 0.35716(15) 0.63693(16) 0.0472(6) Uani d 1 . .
O O4 0.0779(3) 0.26399(18) 0.61092(15) 0.0518(7) Uani d 1 . .
N N3 0.2728(3) 0.36345(17) 0.82630(16) 0.0339(6) Uani d 1 . .
O O3 0.7085(3) 0.17132(17) 0.33624(19) 0.0596(7) Uani d 1 . .
H H14 0.766121 0.186084 0.296455 0.089 Uiso calc 1 . .
N N1 0.2382(3) 0.17503(18) 0.79522(16) 0.0358(6) Uani d 1 . .
O O5 -0.0791(3) 0.2937(2) 0.71924(18) 0.0625(8) Uani d 1 . .
N N2 0.1539(3) 0.25934(17) 0.92169(17) 0.0375(6) Uani d 1 . .
H H5 0.104666 0.255311 0.971172 0.045 Uiso calc 1 . .
C C12 0.5440(3) 0.3037(2) 0.5146(2) 0.0322(7) Uani d 1 . .
C C11 0.4562(4) 0.2903(2) 0.5980(2) 0.0340(7) Uani d 1 . .
C C6 0.2023(4) 0.3445(2) 0.90355(19) 0.0339(7) Uani d 1 . .
C C14 0.6699(4) 0.2441(2) 0.3845(2) 0.0372(7) Uani d 1 . .
C C5 0.1693(4) 0.1795(2) 0.8759(2) 0.0335(7) Uani d 1 . .
C C13 0.5860(4) 0.2308(2) 0.4624(2) 0.0340(7) Uani d 1 . .
H H13 0.558288 0.173368 0.479089 0.041 Uiso calc 1 . .
C C10 0.3265(4) 0.4479(2) 0.8168(2) 0.0471(9) Uani d 1 . .
H H10 0.377537 0.460746 0.763805 0.057 Uiso calc 1 . .
C C1 0.2504(5) 0.0941(2) 0.7541(2) 0.0507(9) Uani d 1 . .
H H1 0.301024 0.090414 0.699464 0.061 Uiso calc 1 . .
C C18 -0.0541(4) 0.2676(3) 0.6408(2) 0.0484(9) Uani d 1 . .
H H18 -0.144591 0.248072 0.598033 0.058 Uiso calc 1 . .
C C7 0.1792(4) 0.4109(2) 0.9711(2) 0.0475(9) Uani d 1 . .
H H7 0.128076 0.397072 1.023790 0.057 Uiso calc 1 . .
C C15 0.7091(4) 0.3303(2) 0.3605(2) 0.0454(8) Uani d 1 . .
H H15 0.763974 0.339829 0.308385 0.054 Uiso calc 1 . .
C C17 0.5852(4) 0.3886(2) 0.4908(2) 0.0433(8) Uani d 1 . .
H H17 0.558114 0.437171 0.526581 0.052 Uiso calc 1 . .
C C4 0.1112(4) 0.1025(2) 0.9160(2) 0.0470(8) Uani d 1 . .
H H4 0.066687 0.105991 0.972858 0.056 Uiso calc 1 . .
C C8 0.2316(5) 0.4955(3) 0.9592(3) 0.0577(10) Uani d 1 . .
H H8 0.215443 0.539988 1.003189 0.069 Uiso calc 1 . .
C C16 0.6674(5) 0.4016(2) 0.4132(3) 0.0519(9) Uani d 1 . .
H H16 0.694665 0.459158 0.396586 0.062 Uiso calc 1 . .
C C9 0.3100(5) 0.5150(2) 0.8804(3) 0.0606(11) Uani d 1 . .
H H9 0.349664 0.571996 0.871705 0.073 Uiso calc 1 . .
C C3 0.1206(5) 0.0226(3) 0.8707(3) 0.0607(11) Uani d 1 . .
H H3 0.078774 -0.028635 0.895207 0.073 Uiso calc 1 . .
C C2 0.1921(5) 0.0181(3) 0.7887(3) 0.0640(11) Uani d 1 . .
H H2 0.200367 -0.036176 0.757471 0.077 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
Cu1 0.0561(3) 0.0362(2) 0.02653(19) 0.0031(2) 0.01924(16) 0.00029(17)
O1 0.0506(14) 0.0404(13) 0.0386(11) 0.0023(11) 0.0235(10) 0.0035(10)
O2 0.0669(16) 0.0404(13) 0.0419(12) 0.0066(12) 0.0315(11) -0.0015(10)
O4 0.0438(14) 0.0859(19) 0.0281(10) 0.0102(13) 0.0132(10) 0.0015(12)
N3 0.0427(15) 0.0346(14) 0.0257(11) -0.0026(11) 0.0094(10) -0.0015(11)
O3 0.081(2) 0.0488(15) 0.0614(16) -0.0128(14) 0.0506(14) -0.0157(13)
N1 0.0461(16) 0.0363(15) 0.0262(12) 0.0037(12) 0.0101(11) 0.0005(11)
O5 0.0564(16) 0.086(2) 0.0521(15) 0.0092(14) 0.0301(12) 0.0011(14)
N2 0.0468(16) 0.0416(16) 0.0282(12) -0.0035(12) 0.0181(11) -0.0026(11)
C12 0.0303(16) 0.0409(17) 0.0277(13) 0.0026(13) 0.0111(12) 0.0030(12)
C11 0.0331(16) 0.0431(19) 0.0272(13) 0.0034(14) 0.0092(12) -0.0007(13)
C6 0.0372(17) 0.0403(17) 0.0259(13) 0.0034(14) 0.0098(12) 0.0001(13)
C14 0.0400(18) 0.0422(18) 0.0325(14) -0.0036(14) 0.0155(13) -0.0036(13)
C5 0.0380(17) 0.0379(17) 0.0253(13) 0.0005(14) 0.0071(12) 0.0042(13)
C13 0.0347(16) 0.0371(17) 0.0327(14) -0.0028(14) 0.0125(12) -0.0001(13)
C10 0.065(2) 0.045(2) 0.0359(16) -0.0065(17) 0.0215(16) -0.0006(15)
C1 0.081(3) 0.0353(19) 0.0411(18) 0.0041(18) 0.0251(17) -0.0031(15)
C18 0.0387(19) 0.072(3) 0.0345(16) 0.0068(18) 0.0056(14) -0.0033(17)
C7 0.062(2) 0.048(2) 0.0361(17) 0.0022(18) 0.0205(16) -0.0055(15)
C15 0.051(2) 0.051(2) 0.0393(17) -0.0052(17) 0.0245(15) 0.0055(16)
C17 0.054(2) 0.0374(18) 0.0427(17) 0.0057(16) 0.0205(15) 0.0007(15)
C4 0.057(2) 0.047(2) 0.0418(17) -0.0033(17) 0.0206(16) 0.0082(16)
C8 0.085(3) 0.046(2) 0.0462(19) 0.003(2) 0.0234(19) -0.0145(17)
C16 0.069(2) 0.0376(19) 0.056(2) -0.0034(18) 0.0285(18) 0.0064(16)
C9 0.097(3) 0.038(2) 0.051(2) -0.012(2) 0.026(2) -0.0100(17)
C3 0.083(3) 0.040(2) 0.065(2) -0.005(2) 0.029(2) 0.0090(18)
C2 0.104(3) 0.035(2) 0.058(2) 0.000(2) 0.029(2) -0.0011(17)
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O4 . . 89.16(9) yes
O1 Cu1 C11 . . 32.08(9) ?
O2 Cu1 O1 . . 64.40(9) yes
O2 Cu1 O4 . . 90.64(10) yes
O2 Cu1 C11 . . 32.35(10) ?
O4 Cu1 C11 . . 88.92(9) ?
N3 Cu1 O1 . . 151.93(10) yes
N3 Cu1 O2 . . 98.82(10) yes
N3 Cu1 O4 . . 114.49(10) yes
N3 Cu1 C11 . . 128.32(11) ?
N1 Cu1 O1 . . 99.43(9) yes
N1 Cu1 O2 . . 163.39(10) yes
N1 Cu1 O4 . . 92.99(10) yes
N1 Cu1 N3 . . 94.41(10) yes
N1 Cu1 C11 . . 131.48(11) ?
C11 O1 Cu1 . . 86.03(17) ?
C11 O2 Cu1 . . 90.84(19) ?
C18 O4 Cu1 . . 115.5(2) ?
C6 N3 Cu1 . . 124.0(2) ?
C6 N3 C10 . . 118.1(3) ?
C10 N3 Cu1 . . 117.8(2) ?
C14 O3 H14 . . 109.5 ?
C5 N1 Cu1 . . 124.8(2) ?
C5 N1 C1 . . 118.1(3) ?
C1 N1 Cu1 . . 116.6(2) ?
C6 N2 H5 . . 113.9 ?
C5 N2 H5 . . 113.9 ?
C5 N2 C6 . . 132.2(3) ?
C13 C12 C11 . . 120.2(3) ?
C17 C12 C11 . . 119.3(3) ?
C17 C12 C13 . . 120.5(3) ?
O1 C11 Cu1 . . 61.89(15) ?
O1 C11 O2 . . 118.6(3) ?
O1 C11 C12 . . 121.6(3) ?
O2 C11 Cu1 . . 56.81(15) ?
O2 C11 C12 . . 119.7(3) ?
C12 C11 Cu1 . . 174.5(2) ?
N3 C6 N2 . . 121.7(3) ?
N3 C6 C7 . . 121.0(3) ?
N2 C6 C7 . . 117.3(3) ?
O3 C14 C13 . . 117.6(3) ?
O3 C14 C15 . . 123.2(3) ?
C15 C14 C13 . . 119.1(3) ?
N1 C5 N2 . . 121.2(3) ?
N1 C5 C4 . . 121.0(3) ?
N2 C5 C4 . . 117.9(3) ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
N3 C10 H10 . . 118.2 ?
N3 C10 C9 . . 123.7(3) ?
C9 C10 H10 . . 118.2 ?
N1 C1 H1 . . 118.5 ?
N1 C1 C2 . . 123.0(3) ?
C2 C1 H1 . . 118.5 ?
O4 C18 H18 . . 116.2 ?
O5 C18 O4 . . 127.6(3) ?
O5 C18 H18 . . 116.2 ?
C6 C7 H7 . . 120.1 ?
C8 C7 C6 . . 119.8(3) ?
C8 C7 H7 . . 120.1 ?
C14 C15 H15 . . 119.8 ?
C16 C15 C14 . . 120.4(3) ?
C16 C15 H15 . . 119.8 ?
C12 C17 H17 . . 120.2 ?
C12 C17 C16 . . 119.6(3) ?
C16 C17 H17 . . 120.2 ?
C5 C4 H4 . . 120.4 ?
C3 C4 C5 . . 119.3(3) ?
C3 C4 H4 . . 120.4 ?
C7 C8 H8 . . 120.3 ?
C7 C8 C9 . . 119.4(3) ?
C9 C8 H8 . . 120.3 ?
C15 C16 C17 . . 120.6(3) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C10 C9 C8 . . 117.9(3) ?
C10 C9 H9 . . 121.1 ?
C8 C9 H9 . . 121.1 ?
C4 C3 H3 . . 120.2 ?
C4 C3 C2 . . 119.6(4) ?
C2 C3 H3 . . 120.2 ?
C1 C2 C3 . . 118.9(4) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
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 O1 . 2.096(2) yes
Cu1 O2 . 1.984(2) yes
Cu1 O4 . 2.207(2) yes
Cu1 N3 . 1.963(2) yes
Cu1 N1 . 1.936(3) yes
Cu1 C11 . 2.370(3) ?
O1 C11 . 1.262(4) ?
O2 C11 . 1.268(4) ?
O4 C18 . 1.238(4) ?
N3 C6 . 1.338(4) ?
N3 C10 . 1.354(4) ?
O3 H14 . 0.8200 ?
O3 C14 . 1.346(4) ?
N1 C5 . 1.344(4) ?
N1 C1 . 1.351(4) ?
O5 C18 . 1.211(4) ?
N2 H5 . 0.8600 ?
N2 C6 . 1.373(4) ?
N2 C5 . 1.371(4) ?
C12 C11 . 1.484(4) ?
C12 C13 . 1.388(4) ?
C12 C17 . 1.371(4) ?
C6 C7 . 1.405(4) ?
C14 C13 . 1.397(4) ?
C14 C15 . 1.385(5) ?
C5 C4 . 1.400(4) ?
C13 H13 . 0.9300 ?
C10 H10 . 0.9300 ?
C10 C9 . 1.363(5) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.357(5) ?
C18 H18 . 0.9300 ?
C7 H7 . 0.9300 ?
C7 C8 . 1.357(5) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.372(5) ?
C17 H17 . 0.9300 ?
C17 C16 . 1.385(4) ?
C4 H4 . 0.9300 ?
C4 C3 . 1.360(5) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.397(5) ?
C16 H16 . 0.9300 ?
C9 H9 . 0.9300 ?
C3 H3 . 0.9300 ?
C3 C2 . 1.374(5) ?
C2 H2 . 0.9300 ?
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
C1 H1 O1 . 0.93 2.42 3.056(4) 125 yes
C10 H10 O2 . 0.93 2.38 2.999(4) 124 yes
N2 H5 O4 4_566 0.86 2.02 2.834(3) 158 yes
O3 H14 O5 4_665 0.82 1.83 2.645(4) 170 yes
C2 H2 O3 3_656 0.93 2.59 3.497(5) 166 yes
C18 H18 Cg7 1_455 0.93 2.88 3.634(3) 139 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 O1 C11 O2 . . . . 2.9(3) ?
Cu1 O1 C11 C12 . . . . -175.1(3) ?
Cu1 O2 C11 O1 . . . . -3.1(3) ?
Cu1 O2 C11 C12 . . . . 175.0(2) ?
Cu1 O4 C18 O5 . . . . 14.8(6) ?
Cu1 N3 C6 N2 . . . . 6.6(4) ?
Cu1 N3 C6 C7 . . . . -175.3(2) ?
Cu1 N3 C10 C9 . . . . 176.4(3) ?
Cu1 N1 C5 N2 . . . . -9.0(4) ?
Cu1 N1 C5 C4 . . . . 171.1(2) ?
Cu1 N1 C1 C2 . . . . -170.0(3) ?
N3 C6 C7 C8 . . . . -1.3(5) ?
N3 C10 C9 C8 . . . . -0.7(6) ?
O3 C14 C13 C12 . . . . 179.8(3) ?
O3 C14 C15 C16 . . . . -179.5(3) ?
N1 C5 C4 C3 . . . . -1.9(5) ?
N1 C1 C2 C3 . . . . -1.6(6) ?
N2 C6 C7 C8 . . . . 176.9(3) ?
N2 C5 C4 C3 . . . . 178.2(3) ?
C12 C17 C16 C15 . . . . -0.5(6) ?
C11 C12 C13 C14 . . . . -179.4(3) ?
C11 C12 C17 C16 . . . . 179.9(3) ?
C6 N3 C10 C9 . . . . -1.3(5) ?
C6 N2 C5 N1 . . . . -2.5(5) ?
C6 N2 C5 C4 . . . . 177.4(3) ?
C6 C7 C8 C9 . . . . -0.8(6) ?
C14 C15 C16 C17 . . . . -0.2(6) ?
C5 N1 C1 C2 . . . . 2.0(5) ?
C5 N2 C6 N3 . . . . 3.7(5) ?
C5 N2 C6 C7 . . . . -174.5(3) ?
C5 C4 C3 C2 . . . . 2.4(6) ?
C13 C12 C11 O1 . . . . 7.7(4) ?
C13 C12 C11 O2 . . . . -170.4(3) ?
C13 C12 C17 C16 . . . . 0.9(5) ?
C13 C14 C15 C16 . . . . 0.7(5) ?
C10 N3 C6 N2 . . . . -175.8(3) ?
C10 N3 C6 C7 . . . . 2.3(5) ?
C1 N1 C5 N2 . . . . 179.6(3) ?
C1 N1 C5 C4 . . . . -0.2(5) ?
C7 C8 C9 C10 . . . . 1.8(6) ?
C15 C14 C13 C12 . . . . -0.4(5) ?
C17 C12 C11 O1 . . . . -171.4(3) ?
C17 C12 C11 O2 . . . . 10.6(4) ?
C17 C12 C13 C14 . . . . -0.4(5) ?
C4 C3 C2 C1 . . . . -0.7(6) ?