#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/69/2226964.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_2226964
loop_
_publ_author_name
'Shin, Jong Won'
'Rowthu, Sankara Rao'
'Ryoo, Jae Jeong'
'Min, Kil Sik'
_publ_section_title
;
 trans-{1,8-Bis[(S)-1-phenylethyl]-1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-κN)copper(II)
;
_journal_coeditor_code           JH2175
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m919
_journal_page_last               m920
_journal_paper_doi               10.1107/S1600536810026632
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N C S)2 (C24 H38 N6)]'
_chemical_formula_moiety         'C26 H38 Cu N8 S2'
_chemical_formula_sum            'C26 H38 Cu N8 S2'
_chemical_formula_weight         590.30
_chemical_name_systematic
;
trans-{1,8-Bis[(S)-1-phenylethyl]-
1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-κN)copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.952(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5976(5)
_cell_length_b                   14.7609(11)
_cell_length_c                   15.2847(12)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.71
_cell_volume                     1466.13(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'φ and ω 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10954
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.675
_refine_ls_abs_structure_details 'Flack (1983), 2485 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0195P)²+1.3207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4364
_reflns_number_total             6272
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jh2175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226964
_cod_database_fobs_code          2226964
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.50430(12) 0.54334(8) 0.25843(4) 0.03442(15) Uani d . 1 . .
S S1 0.7793(3) 0.26210(11) 0.15869(12) 0.0543(5) Uani d . 1 . .
S S2 0.2363(3) 0.82615(11) 0.34351(12) 0.0583(5) Uani d . 1 . .
N N1 0.2789(7) 0.4510(3) 0.2305(2) 0.0254(9) Uani d . 1 . .
H H1 0.1630 0.4766 0.2476 0.030 Uiso calc R 1 . .
N N2 0.3528(7) 0.3783(3) 0.3734(3) 0.0274(10) Uani d . 1 . .
N N3 0.5658(7) 0.5102(3) 0.3877(2) 0.0303(11) Uani d . 1 . .
H H3 0.4650 0.5373 0.4146 0.036 Uiso calc R 1 . .
N N4 0.7316(7) 0.6346(3) 0.2878(2) 0.0273(10) Uani d . 1 . .
H H4 0.8493 0.6078 0.2736 0.033 Uiso calc R 1 . .
N N5 0.6763(8) 0.7003(3) 0.1436(3) 0.0342(11) Uani d . 1 . .
N N6 0.4452(7) 0.5748(3) 0.1283(2) 0.0294(11) Uani d . 1 . .
H H6 0.5388 0.5424 0.1015 0.035 Uiso calc R 1 . .
N N7 0.7810(9) 0.4420(4) 0.2165(3) 0.0486(14) Uani d . 1 . .
N N8 0.2189(8) 0.6434(4) 0.2945(3) 0.0484(14) Uani d . 1 . .
C C1 0.3104(9) 0.3626(4) 0.2767(3) 0.0297(12) Uani d . 1 . .
H H1A 0.1858 0.3246 0.2609 0.036 Uiso calc R 1 . .
H H1B 0.4275 0.3303 0.2582 0.036 Uiso calc R 1 . .
C C2 0.5574(9) 0.4111(4) 0.4052(3) 0.0339(13) Uani d . 1 . .
H H2A 0.6567 0.3789 0.3746 0.041 Uiso calc R 1 . .
H H2B 0.5953 0.3994 0.4697 0.041 Uiso calc R 1 . .
C C3 0.7627(7) 0.5530(5) 0.4258(3) 0.0288(12) Uani d . 1 . .
H H3A 0.8787 0.5158 0.4127 0.035 Uiso calc R 1 . .
H H3B 0.7747 0.5582 0.4910 0.035 Uiso calc R 1 . .
C C4 0.7689(9) 0.6463(4) 0.3847(3) 0.0359(14) Uani d . 1 . .
H H4A 0.6618 0.6857 0.4027 0.043 Uiso calc R 1 . .
H H4B 0.9049 0.6748 0.4047 0.043 Uiso calc R 1 . .
C C5 0.7015(10) 0.7205(4) 0.2374(3) 0.0341(13) Uani d . 1 . .
H H5A 0.5780 0.7522 0.2505 0.041 Uiso calc R 1 . .
H H5B 0.8222 0.7605 0.2549 0.041 Uiso calc R 1 . .
C C6 0.4694(9) 0.6717(4) 0.1056(3) 0.0345(13) Uani d . 1 . .
H H6A 0.4461 0.6794 0.0403 0.041 Uiso calc R 1 . .
H H6B 0.3674 0.7091 0.1298 0.041 Uiso calc R 1 . .
C C7 0.2393(8) 0.5371(5) 0.0934(3) 0.0348(12) Uani d . 1 . .
H H7A 0.2174 0.5339 0.0278 0.042 Uiso calc R 1 . .
H H7B 0.1307 0.5758 0.1111 0.042 Uiso calc R 1 . .
C C8 0.2317(9) 0.4425(4) 0.1326(3) 0.0311(12) Uani d . 1 . .
H H8A 0.0933 0.4158 0.1142 0.037 Uiso calc R 1 . .
H H8B 0.3339 0.4027 0.1115 0.037 Uiso calc R 1 . .
C C9 0.2883(9) 0.3009(4) 0.4249(3) 0.0361(13) Uani d . 1 . .
H H9 0.3499 0.3132 0.4883 0.043 Uiso calc R 1 . .
C C10 0.3729(9) 0.2099(3) 0.4034(3) 0.0331(13) Uani d . 1 . .
C C11 0.2610(11) 0.1501(5) 0.3414(4) 0.0534(18) Uani d . 1 . .
H H11 0.1285 0.1674 0.3112 0.064 Uiso calc R 1 . .
C C12 0.3396(14) 0.0674(5) 0.3239(4) 0.066(2) Uani d . 1 . .
H H12 0.2606 0.0278 0.2824 0.079 Uiso calc R 1 . .
C C13 0.5321(13) 0.0415(7) 0.3659(4) 0.0688(19) Uani d . 1 . .
H H13 0.5858 -0.0158 0.3530 0.083 Uiso calc R 1 . .
C C14 0.6468(11) 0.0979(5) 0.4265(4) 0.0541(18) Uani d . 1 . .
H H14 0.7794 0.0797 0.4558 0.065 Uiso calc R 1 . .
C C15 0.5689(9) 0.1810(4) 0.4445(4) 0.0402(14) Uani d . 1 . .
H H15 0.6501 0.2199 0.4860 0.048 Uiso calc R 1 . .
C C16 0.0579(8) 0.3032(4) 0.4214(4) 0.0473(15) Uani d . 1 . .
H H16A -0.0116 0.3002 0.3594 0.071 Uiso calc R 1 . .
H H16B 0.0197 0.3595 0.4483 0.071 Uiso calc R 1 . .
H H16C 0.0163 0.2513 0.4542 0.071 Uiso calc R 1 . .
C C17 0.7789(9) 0.7675(4) 0.0932(3) 0.0380(14) Uani d . 1 . .
H H17 0.9250 0.7709 0.1244 0.046 Uiso calc R 1 . .
C C18 0.6930(9) 0.8627(4) 0.0969(3) 0.0390(14) Uani d . 1 . .
C C19 0.8066(12) 0.9284(5) 0.1483(4) 0.059(2) Uani d . 1 . .
H H19 0.9418 0.9143 0.1778 0.071 Uiso calc R 1 . .
C C20 0.7286(15) 1.0139(5) 0.1579(4) 0.074(3) Uani d . 1 . .
H H20 0.8100 1.0583 0.1928 0.089 Uiso calc R 1 . .
C C21 0.5318(14) 1.0343(6) 0.1165(4) 0.070(2) Uani d . 1 . .
H H21 0.4761 1.0925 0.1243 0.084 Uiso calc R 1 . .
C C22 0.4137(12) 0.9710(5) 0.0634(4) 0.060(2) Uani d . 1 . .
H H22 0.2793 0.9855 0.0334 0.072 Uiso calc R 1 . .
C C23 0.4972(10) 0.8857(4) 0.0553(4) 0.0453(16) Uani d . 1 . .
H H23 0.4166 0.8415 0.0198 0.054 Uiso calc R 1 . .
C C24 0.7881(9) 0.7340(4) 0.0004(3) 0.0456(14) Uani d . 1 . .
H H24A 0.8273 0.6699 0.0028 0.068 Uiso calc R 1 . .
H H24B 0.8902 0.7693 -0.0246 0.068 Uiso calc R 1 . .
H H24C 0.6527 0.7411 -0.0371 0.068 Uiso calc R 1 . .
C C25 0.7772(9) 0.3680(5) 0.1908(4) 0.0360(14) Uani d . 1 . .
C C26 0.2274(9) 0.7192(4) 0.3148(4) 0.0368(14) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N3 Cu1 N4 . . 85.80(17) ?
N3 Cu1 N1 . . 93.45(17) ?
N4 Cu1 N1 . . 179.2(2) ?
N3 Cu1 N6 . . 179.1(2) ?
N4 Cu1 N6 . . 94.36(17) ?
N1 Cu1 N6 . . 86.38(17) ?
C8 N1 C1 . . 113.3(4) ?
C8 N1 Cu1 . . 106.9(3) ?
C1 N1 Cu1 . . 117.3(3) ?
C8 N1 H1 . . 106.2 ?
C1 N1 H1 . . 106.2 ?
Cu1 N1 H1 . . 106.2 ?
C2 N2 C1 . . 113.3(4) ?
C2 N2 C9 . . 114.7(4) ?
C1 N2 C9 . . 112.7(4) ?
C3 N3 C2 . . 114.1(4) ?
C3 N3 Cu1 . . 107.4(3) ?
C2 N3 Cu1 . . 114.1(3) ?
C3 N3 H3 . . 106.9 ?
C2 N3 H3 . . 106.9 ?
Cu1 N3 H3 . . 106.9 ?
C4 N4 C5 . . 114.1(4) ?
C4 N4 Cu1 . . 107.1(3) ?
C5 N4 Cu1 . . 115.5(3) ?
C4 N4 H4 . . 106.5 ?
C5 N4 H4 . . 106.5 ?
Cu1 N4 H4 . . 106.5 ?
C5 N5 C6 . . 113.4(5) ?
C5 N5 C17 . . 113.0(4) ?
C6 N5 C17 . . 117.8(4) ?
C7 N6 C6 . . 114.0(5) ?
C7 N6 Cu1 . . 106.2(3) ?
C6 N6 Cu1 . . 116.2(3) ?
C7 N6 H6 . . 106.6 ?
C6 N6 H6 . . 106.6 ?
Cu1 N6 H6 . . 106.6 ?
N2 C1 N1 . . 109.0(4) ?
N2 C1 H1A . . 109.9 ?
N1 C1 H1A . . 109.9 ?
N2 C1 H1B . . 109.9 ?
N1 C1 H1B . . 109.9 ?
H1A C1 H1B . . 108.3 ?
N2 C2 N3 . . 109.4(4) ?
N2 C2 H2A . . 109.8 ?
N3 C2 H2A . . 109.8 ?
N2 C2 H2B . . 109.8 ?
N3 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.2 ?
N3 C3 C4 . . 108.1(4) ?
N3 C3 H3A . . 110.1 ?
C4 C3 H3A . . 110.1 ?
N3 C3 H3B . . 110.1 ?
C4 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
N4 C4 C3 . . 107.3(4) ?
N4 C4 H4A . . 110.2 ?
C3 C4 H4A . . 110.2 ?
N4 C4 H4B . . 110.2 ?
C3 C4 H4B . . 110.2 ?
H4A C4 H4B . . 108.5 ?
N5 C5 N4 . . 108.8(4) ?
N5 C5 H5A . . 109.9 ?
N4 C5 H5A . . 109.9 ?
N5 C5 H5B . . 109.9 ?
N4 C5 H5B . . 109.9 ?
H5A C5 H5B . . 108.3 ?
N5 C6 N6 . . 108.5(4) ?
N5 C6 H6A . . 110.0 ?
N6 C6 H6A . . 110.0 ?
N5 C6 H6B . . 110.0 ?
N6 C6 H6B . . 110.0 ?
H6A C6 H6B . . 108.4 ?
N6 C7 C8 . . 107.1(4) ?
N6 C7 H7A . . 110.3 ?
C8 C7 H7A . . 110.3 ?
N6 C7 H7B . . 110.3 ?
C8 C7 H7B . . 110.3 ?
H7A C7 H7B . . 108.6 ?
N1 C8 C7 . . 107.8(4) ?
N1 C8 H8A . . 110.2 ?
C7 C8 H8A . . 110.2 ?
N1 C8 H8B . . 110.2 ?
C7 C8 H8B . . 110.2 ?
H8A C8 H8B . . 108.5 ?
N2 C9 C16 . . 110.0(4) ?
N2 C9 C10 . . 114.6(4) ?
C16 C9 C10 . . 114.7(5) ?
N2 C9 H9 . . 105.6 ?
C16 C9 H9 . . 105.6 ?
C10 C9 H9 . . 105.6 ?
C15 C10 C11 . . 116.6(6) ?
C15 C10 C9 . . 121.2(5) ?
C11 C10 C9 . . 122.2(5) ?
C12 C11 C10 . . 121.2(7) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C11 C12 C13 . . 120.5(7) ?
C11 C12 H12 . . 119.8 ?
C13 C12 H12 . . 119.8 ?
C14 C13 C12 . . 120.2(8) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 119.7(7) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C14 C15 C10 . . 121.9(6) ?
C14 C15 H15 . . 119.0 ?
C10 C15 H15 . . 119.0 ?
C9 C16 H16A . . 109.5 ?
C9 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C9 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N5 C17 C24 . . 111.2(4) ?
N5 C17 C18 . . 113.0(5) ?
C24 C17 C18 . . 114.4(4) ?
N5 C17 H17 . . 105.8 ?
C24 C17 H17 . . 105.8 ?
C18 C17 H17 . . 105.8 ?
C23 C18 C19 . . 117.5(6) ?
C23 C18 C17 . . 122.4(6) ?
C19 C18 C17 . . 120.0(6) ?
C20 C19 C18 . . 121.7(7) ?
C20 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
C21 C20 C19 . . 119.4(7) ?
C21 C20 H20 . . 120.3 ?
C19 C20 H20 . . 120.3 ?
C20 C21 C22 . . 120.8(7) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
C21 C22 C23 . . 118.2(7) ?
C21 C22 H22 . . 120.9 ?
C23 C22 H22 . . 120.9 ?
C18 C23 C22 . . 122.4(7) ?
C18 C23 H23 . . 118.8 ?
C22 C23 H23 . . 118.8 ?
C17 C24 H24A . . 109.5 ?
C17 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C17 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N7 C25 S1 . . 177.3(6) ?
N8 C26 S2 . . 179.3(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 N3 . 2.008(4) ?
Cu1 N4 . 2.008(4) ?
Cu1 N1 . 2.008(4) ?
Cu1 N6 . 2.014(4) ?
Cu1 N7 . 2.527(6) ?
Cu1 N8 . 2.528(6) ?
S1 C25 . 1.639(7) ?
S2 C26 . 1.636(7) ?
N1 C8 . 1.480(6) ?
N1 C1 . 1.482(6) ?
N1 H1 . 0.9300 ?
N2 C2 . 1.437(7) ?
N2 C1 . 1.474(6) ?
N2 C9 . 1.490(6) ?
N3 C3 . 1.470(7) ?
N3 C2 . 1.490(6) ?
N3 H3 . 0.9300 ?
N4 C4 . 1.469(6) ?
N4 C5 . 1.479(7) ?
N4 H4 . 0.9300 ?
N5 C5 . 1.445(6) ?
N5 C6 . 1.450(7) ?
N5 C17 . 1.490(7) ?
N6 C7 . 1.480(7) ?
N6 C6 . 1.487(7) ?
N6 H6 . 0.9300 ?
N7 C25 . 1.160(8) ?
N8 C26 . 1.160(8) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.518(8) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.523(9) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C16 . 1.512(7) ?
C9 C10 . 1.513(8) ?
C9 H9 . 1.0000 ?
C10 C15 . 1.403(7) ?
C10 C11 . 1.406(8) ?
C11 C12 . 1.372(10) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.375(10) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.372(10) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.376(8) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C24 . 1.514(7) ?
C17 C18 . 1.520(8) ?
C17 H17 . 1.0000 ?
C18 C23 . 1.379(8) ?
C18 C19 . 1.384(9) ?
C19 C20 . 1.381(10) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.376(11) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.385(11) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.389(9) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N7 1_455 0.93 2.54 3.258(7) 135 y
N4 H4 N8 1_655 0.93 2.46 3.202(7) 137 y
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
N3 Cu1 N1 C8 . . . . -166.4(3) ?
N6 Cu1 N1 C8 . . . . 12.7(3) ?
N3 Cu1 N1 C1 . . . . -38.0(4) ?
N6 Cu1 N1 C1 . . . . 141.1(4) ?
N4 Cu1 N3 C3 . . . . -12.5(4) ?
N1 Cu1 N3 C3 . . . . 167.1(4) ?
N4 Cu1 N3 C2 . . . . -140.0(4) ?
N1 Cu1 N3 C2 . . . . 39.6(4) ?
N3 Cu1 N4 C4 . . . . -16.9(4) ?
N6 Cu1 N4 C4 . . . . 164.0(4) ?
N3 Cu1 N4 C5 . . . . -145.2(4) ?
N6 Cu1 N4 C5 . . . . 35.7(4) ?
N4 Cu1 N6 C7 . . . . -162.9(4) ?
N1 Cu1 N6 C7 . . . . 17.4(4) ?
N4 Cu1 N6 C6 . . . . -35.0(4) ?
N1 Cu1 N6 C6 . . . . 145.4(4) ?
C2 N2 C1 N1 . . . . -75.4(6) ?
C9 N2 C1 N1 . . . . 152.3(4) ?
C8 N1 C1 N2 . . . . -179.1(4) ?
Cu1 N1 C1 N2 . . . . 55.6(5) ?
C1 N2 C2 N3 . . . . 80.1(5) ?
C9 N2 C2 N3 . . . . -148.6(4) ?
C3 N3 C2 N2 . . . . 174.0(4) ?
Cu1 N3 C2 N2 . . . . -62.0(5) ?
C2 N3 C3 C4 . . . . 166.4(4) ?
Cu1 N3 C3 C4 . . . . 38.9(5) ?
C5 N4 C4 C3 . . . . 171.2(4) ?
Cu1 N4 C4 C3 . . . . 42.1(5) ?
N3 C3 C4 N4 . . . . -54.6(6) ?
C6 N5 C5 N4 . . . . 81.0(6) ?
C17 N5 C5 N4 . . . . -141.6(5) ?
C4 N4 C5 N5 . . . . 177.3(5) ?
Cu1 N4 C5 N5 . . . . -58.0(6) ?
C5 N5 C6 N6 . . . . -79.4(5) ?
C17 N5 C6 N6 . . . . 145.4(5) ?
C7 N6 C6 N5 . . . . 179.9(4) ?
Cu1 N6 C6 N5 . . . . 55.9(6) ?
C6 N6 C7 C8 . . . . -172.6(4) ?
Cu1 N6 C7 C8 . . . . -43.4(5) ?
C1 N1 C8 C7 . . . . -170.5(4) ?
Cu1 N1 C8 C7 . . . . -39.7(5) ?
N6 C7 C8 N1 . . . . 56.3(6) ?
C2 N2 C9 C16 . . . . 150.3(5) ?
C1 N2 C9 C16 . . . . -78.0(6) ?
C2 N2 C9 C10 . . . . -78.8(6) ?
C1 N2 C9 C10 . . . . 52.9(6) ?
N2 C9 C10 C15 . . . . 84.8(6) ?
C16 C9 C10 C15 . . . . -146.6(5) ?
N2 C9 C10 C11 . . . . -95.1(6) ?
C16 C9 C10 C11 . . . . 33.5(7) ?
C15 C10 C11 C12 . . . . 1.1(9) ?
C9 C10 C11 C12 . . . . -179.1(6) ?
C10 C11 C12 C13 . . . . -0.9(11) ?
C11 C12 C13 C14 . . . . 0.5(11) ?
C12 C13 C14 C15 . . . . -0.5(11) ?
C13 C14 C15 C10 . . . . 0.7(10) ?
C11 C10 C15 C14 . . . . -1.0(9) ?
C9 C10 C15 C14 . . . . 179.1(5) ?
C5 N5 C17 C24 . . . . 168.0(5) ?
C6 N5 C17 C24 . . . . -56.7(7) ?
C5 N5 C17 C18 . . . . -61.8(6) ?
C6 N5 C17 C18 . . . . 73.6(6) ?
N5 C17 C18 C23 . . . . -68.8(7) ?
C24 C17 C18 C23 . . . . 59.8(7) ?
N5 C17 C18 C19 . . . . 106.6(6) ?
C24 C17 C18 C19 . . . . -124.8(6) ?
C23 C18 C19 C20 . . . . -0.1(10) ?
C17 C18 C19 C20 . . . . -175.8(6) ?
C18 C19 C20 C21 . . . . 1.0(11) ?
C19 C20 C21 C22 . . . . -1.8(11) ?
C20 C21 C22 C23 . . . . 1.8(10) ?
C19 C18 C23 C22 . . . . 0.2(9) ?
C17 C18 C23 C22 . . . . 175.7(5) ?
C21 C22 C23 C18 . . . . -1.0(9) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079359
