#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/38/2213874.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_2213874
loop_
_publ_author_name
'Aliakbar Dehno Khalaji'
'Mehdi Amirnasr'
'Schenk, Kurt J.'
_publ_section_title
;(Thiocyanato-κN)(tris{2-[(3-phenylallylidene)amino]ethyl}amine-κ⁴N,N',N'',N''')copper(II)
 perchlorate
;
_journal_coeditor_code           LH2374
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1674
_journal_page_last               m1675
_journal_paper_doi               10.1107/S1600536807023756
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N C S) (C33 H36 N4)] Cl O4'
_chemical_formula_moiety         'C34 H36 Cu N5 S + , Cl O4 -'
_chemical_formula_sum            'C34 H36 Cl Cu N5 O4 S'
_chemical_formula_weight         709.73
_chemical_name_systematic
;
(Thiocyanato-κ<it>N</it>)(tris{2-[(3-phenylallylidene)amino]ethyl}amine-
κ⁴<it>N</it>,<it>N</it>',<it>N</it>'',<it>N</it>''')copper(II) perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.147(10)
_cell_angle_beta                 105.921(10)
_cell_angle_gamma                91.638(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1328(13)
_cell_length_b                   12.3212(17)
_cell_length_c                   15.0666(18)
_cell_measurement_reflns_used    65844
_cell_measurement_temperature    95.0(10)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.19
_cell_volume                     1705.5(4)
_computing_cell_refinement       'X-RED32  (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        X-RED32
_computing_molecular_graphics    'SHELXTL, (Sheldrick, 1996)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al.,  1996)'
_diffrn_ambient_temperature      95.0(10)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20318
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.8587
_exptl_absorpt_correction_T_min  0.7727
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.746
_refine_ls_extinction_coef       0.0171(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0595
_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)+(0.0566P)²+5.0438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                5751
_reflns_number_total             6704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh2374.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213874
_cod_database_fobs_code          2213874
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.28977(5) 0.83858(4) 0.11201(3) 0.02368(18) Uani d . 1 . .
S S 0.35163(11) 1.24129(10) 0.16514(8) 0.0314(3) Uani d . 1 . .
N N40 0.3133(4) 1.0030(3) 0.1311(3) 0.0306(8) Uani d . 1 . .
C C40 0.3308(4) 1.1026(4) 0.1440(3) 0.0246(8) Uani d . 1 . .
N N4 0.2736(3) 0.6623(3) 0.0685(2) 0.0249(7) Uani d . 1 . .
C C11 0.3412(4) 0.6276(4) 0.1561(3) 0.0286(9) Uani d . 1 . .
H H11B 0.4409 0.6437 0.1730 0.034 Uiso calc R 1 . .
H H11A 0.3178 0.5455 0.1405 0.034 Uiso calc R 1 . .
C C12 0.2927(4) 0.6933(4) 0.2422(3) 0.0281(9) Uani d . 1 . .
H H12B 0.1967 0.6657 0.2304 0.034 Uiso calc R 1 . .
H H12A 0.3473 0.6802 0.3009 0.034 Uiso calc R 1 . .
N N1 0.3067(3) 0.8177(3) 0.2564(2) 0.0255(7) Uani d . 1 . .
C C13 0.3157(4) 0.8858(4) 0.3418(3) 0.0287(9) Uani d . 1 . .
H H13 0.3167 0.8542 0.3905 0.034 Uiso calc R 1 . .
C C14 0.3247(4) 1.0100(4) 0.3672(3) 0.0265(9) Uani d . 1 . .
H H14 0.3239 1.0426 0.3190 0.032 Uiso calc R 1 . .
C C15 0.3340(4) 1.0790(4) 0.4569(3) 0.0285(9) Uani d . 1 . .
H H15 0.3335 1.0433 0.5029 0.034 Uiso calc R 1 . .
C C16 0.3450(4) 1.2056(4) 0.4915(3) 0.0249(8) Uani d . 1 . .
C C17 0.3537(4) 1.2651(4) 0.5892(3) 0.0285(9) Uani d . 1 . .
H H17 0.3522 1.2241 0.6314 0.034 Uiso calc R 1 . .
C C18 0.3644(5) 1.3846(4) 0.6240(3) 0.0305(9) Uani d . 1 . .
H H18 0.3700 1.4226 0.6891 0.037 Uiso calc R 1 . .
C C19 0.3667(4) 1.4473(4) 0.5623(3) 0.0298(9) Uani d . 1 . .
H H19 0.3739 1.5272 0.5857 0.036 Uiso calc R 1 . .
C C110 0.3581(4) 1.3896(4) 0.4651(3) 0.0292(9) Uani d . 1 . .
H H110 0.3591 1.4313 0.4234 0.035 Uiso calc R 1 . .
C C111 0.3480(4) 1.2707(4) 0.4300(3) 0.0278(9) Uani d . 1 . .
H H111 0.3432 1.2334 0.3650 0.033 Uiso calc R 1 . .
C C21 0.1245(4) 0.6132(4) 0.0255(3) 0.0274(9) Uani d . 1 . .
H H21B 0.0858 0.6094 0.0767 0.033 Uiso calc R 1 . .
H H21A 0.1152 0.5360 -0.0203 0.033 Uiso calc R 1 . .
C C22 0.0480(4) 0.6916(4) -0.0273(3) 0.0284(9) Uani d . 1 . .
H H22B 0.0778 0.6877 -0.0840 0.034 Uiso calc R 1 . .
H H22A -0.0510 0.6685 -0.0487 0.034 Uiso calc R 1 . .
N N2 0.0826(3) 0.8097(3) 0.0442(2) 0.0246(7) Uani d . 1 . .
C C23 -0.0189(4) 0.8687(4) 0.0544(3) 0.0269(9) Uani d . 1 . .
H H23 -0.1072 0.8346 0.0144 0.032 Uiso calc R 1 . .
C C24 -0.0063(4) 0.9828(4) 0.1227(3) 0.0267(9) Uani d . 1 . .
H H24 0.0794 1.0168 0.1673 0.032 Uiso calc R 1 . .
C C25 -0.1167(4) 1.0415(4) 0.1232(3) 0.0287(9) Uani d . 1 . .
H H25 -0.2004 1.0036 0.0778 0.034 Uiso calc R 1 . .
C C26 -0.1197(4) 1.1572(4) 0.1865(3) 0.0277(9) Uani d . 1 . .
C C27 -0.2479(4) 1.2014(4) 0.1804(3) 0.0293(9) Uani d . 1 . .
H H27 -0.3285 1.1562 0.1362 0.035 Uiso calc R 1 . .
C C28 -0.2550(5) 1.3118(4) 0.2399(3) 0.0347(10) Uani d . 1 . .
H H28 -0.3399 1.3400 0.2354 0.042 Uiso calc R 1 . .
C C29 -0.1353(5) 1.3798(4) 0.3059(4) 0.0381(11) Uani d . 1 . .
H H29 -0.1395 1.4538 0.3453 0.046 Uiso calc R 1 . .
C C210 -0.0096(5) 1.3372(4) 0.3128(4) 0.0381(11) Uani d . 1 . .
H H210 0.0704 1.3828 0.3573 0.046 Uiso calc R 1 . .
C C211 -0.0013(5) 1.2273(4) 0.2543(4) 0.0358(10) Uani d . 1 . .
H H211 0.0842 1.2000 0.2602 0.043 Uiso calc R 1 . .
C C31 0.3490(4) 0.6274(4) -0.0061(3) 0.0303(9) Uani d . 1 . .
H H31B 0.2927 0.6333 -0.0674 0.036 Uiso calc R 1 . .
H H31A 0.3656 0.5478 -0.0171 0.036 Uiso calc R 1 . .
C C32 0.4879(4) 0.7047(4) 0.0283(3) 0.0313(9) Uani d . 1 . .
H H32B 0.5623 0.6649 0.0543 0.038 Uiso calc R 1 . .
H H32A 0.5050 0.7210 -0.0268 0.038 Uiso calc R 1 . .
N N3 0.4849(4) 0.8142(3) 0.1050(2) 0.0261(7) Uani d . 1 . .
C C33 0.6033(4) 0.8667(4) 0.1633(3) 0.0278(9) Uani d . 1 . .
H H33 0.6821 0.8366 0.1509 0.033 Uiso calc R 1 . .
C C34 0.6215(4) 0.9695(4) 0.2467(3) 0.0280(9) Uani d . 1 . .
H H34 0.5454 1.0056 0.2578 0.034 Uiso calc R 1 . .
C C35 0.7497(4) 1.0130(4) 0.3085(3) 0.0300(9) Uani d . 1 . .
H H35 0.8220 0.9726 0.2950 0.036 Uiso calc R 1 . .
C C36 0.7862(4) 1.1176(4) 0.3947(3) 0.0298(9) Uani d . 1 . .
C C37 0.6895(4) 1.1914(4) 0.4190(3) 0.0303(9) Uani d . 1 . .
H H37 0.5981 1.1747 0.3794 0.036 Uiso calc R 1 . .
C C38 0.7286(5) 1.2892(4) 0.5017(3) 0.0330(10) Uani d . 1 . .
H H38 0.6632 1.3369 0.5177 0.040 Uiso calc R 1 . .
C C39 0.8650(5) 1.3156(5) 0.5604(3) 0.0389(11) Uani d . 1 . .
H H39 0.8910 1.3817 0.6153 0.047 Uiso calc R 1 . .
C C310 0.9622(5) 1.2448(5) 0.5380(4) 0.0446(13) Uani d . 1 . .
H H310 1.0533 1.2624 0.5781 0.054 Uiso calc R 1 . .
C C311 0.9238(5) 1.1464(5) 0.4550(3) 0.0376(11) Uani d . 1 . .
H H311 0.9900 1.0994 0.4395 0.045 Uiso calc R 1 . .
Cl Cl 0.13292(10) 0.33145(9) 0.81496(7) 0.0286(3) Uani d . 1 . .
O O1 0.0504(3) 0.4218(3) 0.8021(2) 0.0361(7) Uani d . 1 A .
O O2 0.1788(3) 0.3425(3) 0.9181(2) 0.0307(7) Uani d . 1 A 1
O O3 0.2530(4) 0.3409(3) 0.7830(3) 0.0443(9) Uani d . 1 A 1
O O4 0.0522(4) 0.2202(3) 0.7606(3) 0.0453(9) Uani d . 1 A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1240
0 -1 0 0.0960
1 0 -1 0.1350
-1 0 1 0.0970
0 0 1 0.1520
0 0 -1 0.1600
1 0 1 0.2100
-1 0 -1 0.1890
-1 1 -1 0.1920
1 -1 1 0.2260
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Cu N2 103.32(13) n
N1 Cu N3 99.85(13) n
N1 Cu N4 81.66(13) n
N1 Cu N40 108.32(14) n
N2 Cu N3 149.09(14) n
N2 Cu N4 83.58(14) n
N2 Cu N40 96.97(14) n
N3 Cu N4 79.82(14) n
N3 Cu N40 94.85(15) n
N4 Cu N40 169.47(15) n
C40 N40 Cu 178.4(3) ?
N40 C40 S 177.7(4) ?
C31 N4 C21 111.0(3) ?
C31 N4 C11 110.8(3) ?
C21 N4 C11 111.1(3) ?
C31 N4 Cu 105.8(3) ?
C21 N4 Cu 109.5(3) ?
C11 N4 Cu 108.5(3) ?
N4 C11 C12 110.0(3) ?
N4 C11 H11B 109.7 ?
C12 C11 H11B 109.7 ?
N4 C11 H11A 109.7 ?
C12 C11 H11A 109.7 ?
H11B C11 H11A 108.2 ?
N1 C12 C11 110.2(3) ?
N1 C12 H12B 109.6 ?
C11 C12 H12B 109.6 ?
N1 C12 H12A 109.6 ?
C11 C12 H12A 109.6 ?
H12B C12 H12A 108.1 ?
C13 N1 C12 116.6(4) ?
C13 N1 Cu 135.1(3) ?
C12 N1 Cu 108.2(2) ?
N1 C13 C14 123.6(4) ?
N1 C13 H13 118.2 ?
C14 C13 H13 118.2 ?
C15 C14 C13 122.2(4) ?
C15 C14 H14 118.9 ?
C13 C14 H14 118.9 ?
C14 C15 C16 127.2(4) ?
C14 C15 H15 116.4 ?
C16 C15 H15 116.4 ?
C17 C16 C111 117.9(4) ?
C17 C16 C15 119.7(4) ?
C111 C16 C15 122.5(4) ?
C18 C17 C16 121.0(4) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C19 C18 C17 120.4(4) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
C18 C19 C110 119.4(4) ?
C18 C19 H19 120.3 ?
C110 C19 H19 120.3 ?
C111 C110 C19 120.6(4) ?
C111 C110 H110 119.7 ?
C19 C110 H110 119.7 ?
C110 C111 C16 120.7(4) ?
C110 C111 H111 119.6 ?
C16 C111 H111 119.6 ?
N4 C21 C22 108.0(3) ?
N4 C21 H21B 110.1 ?
C22 C21 H21B 110.1 ?
N4 C21 H21A 110.1 ?
C22 C21 H21A 110.1 ?
H21B C21 H21A 108.4 ?
N2 C22 C21 106.5(3) ?
N2 C22 H22B 110.4 ?
C21 C22 H22B 110.4 ?
N2 C22 H22A 110.4 ?
C21 C22 H22A 110.4 ?
H22B C22 H22A 108.6 ?
C23 N2 C22 117.2(3) ?
C23 N2 Cu 134.0(3) ?
C22 N2 Cu 108.7(2) ?
N2 C23 C24 125.2(4) ?
N2 C23 H23 117.4 ?
C24 C23 H23 117.4 ?
C25 C24 C23 121.1(4) ?
C25 C24 H24 119.4 ?
C23 C24 H24 119.4 ?
C24 C25 C26 127.4(4) ?
C24 C25 H25 116.3 ?
C26 C25 H25 116.3 ?
C211 C26 C27 117.9(4) ?
C211 C26 C25 123.0(4) ?
C27 C26 C25 119.1(4) ?
C28 C27 C26 120.8(4) ?
C28 C27 H27 119.6 ?
C26 C27 H27 119.6 ?
C29 C28 C27 119.9(4) ?
C29 C28 H28 120.0 ?
C27 C28 H28 120.0 ?
C210 C29 C28 119.7(5) ?
C210 C29 H29 120.1 ?
C28 C29 H29 120.1 ?
C29 C210 C211 120.9(4) ?
C29 C210 H210 119.6 ?
C211 C210 H210 119.6 ?
C210 C211 C26 120.8(4) ?
C210 C211 H211 119.6 ?
C26 C211 H211 119.6 ?
N4 C31 C32 110.6(3) ?
N4 C31 H31B 109.5 ?
C32 C31 H31B 109.5 ?
N4 C31 H31A 109.5 ?
C32 C31 H31A 109.5 ?
H31B C31 H31A 108.1 ?
N3 C32 C31 110.1(3) ?
N3 C32 H32B 109.6 ?
C31 C32 H32B 109.6 ?
N3 C32 H32A 109.6 ?
C31 C32 H32A 109.6 ?
H32B C32 H32A 108.2 ?
C33 N3 C32 115.8(4) ?
C33 N3 Cu 131.2(3) ?
C32 N3 Cu 112.1(2) ?
N3 C33 C34 124.1(4) ?
N3 C33 H33 118.0 ?
C34 C33 H33 118.0 ?
C35 C34 C33 119.7(4) ?
C35 C34 H34 120.1 ?
C33 C34 H34 120.1 ?
C34 C35 C36 126.5(4) ?
C34 C35 H35 116.8 ?
C36 C35 H35 116.8 ?
C37 C36 C311 118.2(4) ?
C37 C36 C35 122.7(4) ?
C311 C36 C35 119.1(4) ?
C38 C37 C36 120.7(4) ?
C38 C37 H37 119.6 ?
C36 C37 H37 119.6 ?
C39 C38 C37 120.0(5) ?
C39 C38 H38 120.0 ?
C37 C38 H38 120.0 ?
C310 C39 C38 120.5(5) ?
C310 C39 H39 119.8 ?
C38 C39 H39 119.8 ?
C39 C310 C311 119.8(4) ?
C39 C310 H310 120.1 ?
C311 C310 H310 120.1 ?
C310 C311 C36 120.8(5) ?
C310 C311 H311 119.6 ?
C36 C311 H311 119.6 ?
O3 Cl O1 109.8(2) ?
O3 Cl O4 110.2(2) ?
O1 Cl O4 110.2(2) ?
O3 Cl O2 108.5(2) ?
O1 Cl O2 109.51(19) ?
O4 Cl O2 108.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 2.231(3) n
Cu N2 2.033(3) n
Cu N3 2.035(3) n
Cu N4 2.052(4) n
Cu N40 1.954(4) n
S C40 1.634(4) ?
N40 C40 1.180(6) ?
N4 C31 1.489(5) ?
N4 C21 1.495(5) ?
N4 C11 1.505(5) ?
C11 C12 1.517(6) ?
C11 H11B 0.9700 ?
C11 H11A 0.9700 ?
C12 N1 1.477(5) ?
C12 H12B 0.9700 ?
C12 H12A 0.9700 ?
N1 C13 1.276(6) ?
C13 C14 1.451(6) ?
C13 H13 0.9300 ?
C14 C15 1.330(6) ?
C14 H14 0.9300 ?
C15 C16 1.473(6) ?
C15 H15 0.9300 ?
C16 C17 1.403(6) ?
C16 C111 1.407(6) ?
C17 C18 1.389(6) ?
C17 H17 0.9300 ?
C18 C19 1.385(6) ?
C18 H18 0.9300 ?
C19 C110 1.391(6) ?
C19 H19 0.9300 ?
C110 C111 1.384(6) ?
C110 H110 0.9300 ?
C111 H111 0.9300 ?
C21 C22 1.533(6) ?
C21 H21B 0.9700 ?
C21 H21A 0.9700 ?
C22 N2 1.478(6) ?
C22 H22B 0.9700 ?
C22 H22A 0.9700 ?
N2 C23 1.293(6) ?
C23 C24 1.438(6) ?
C23 H23 0.9300 ?
C24 C25 1.350(6) ?
C24 H24 0.9300 ?
C25 C26 1.454(6) ?
C25 H25 0.9300 ?
C26 C211 1.396(6) ?
C26 C27 1.413(6) ?
C27 C28 1.394(7) ?
C27 H27 0.9300 ?
C28 C29 1.386(7) ?
C28 H28 0.9300 ?
C29 C210 1.381(7) ?
C29 H29 0.9300 ?
C210 C211 1.386(7) ?
C210 H210 0.9300 ?
C211 H211 0.9300 ?
C31 C32 1.540(6) ?
C31 H31B 0.9700 ?
C31 H31A 0.9700 ?
C32 N3 1.486(5) ?
C32 H32B 0.9700 ?
C32 H32A 0.9700 ?
N3 C33 1.285(5) ?
C33 C34 1.444(6) ?
C33 H33 0.9300 ?
C34 C35 1.352(6) ?
C34 H34 0.9300 ?
C35 C36 1.466(6) ?
C35 H35 0.9300 ?
C36 C37 1.401(7) ?
C36 C311 1.404(6) ?
C37 C38 1.388(6) ?
C37 H37 0.9300 ?
C38 C39 1.387(6) ?
C38 H38 0.9300 ?
C39 C310 1.377(8) ?
C39 H39 0.9300 ?
C310 C311 1.395(7) ?
C310 H310 0.9300 ?
C311 H311 0.9300 ?
Cl O3 1.440(3) ?
Cl O1 1.441(3) ?
Cl O4 1.445(4) ?
Cl O2 1.456(3) ?
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
C12 H12B O1 2_566 0.97 2.55 3.521(5) 175.7
C21 H21A O1 1_554 0.97 2.49 3.320(5) 143.3
C21 H21A O2 1_554 0.97 2.45 3.359(5) 155.9
C32 H32B O2 2_666 0.97 2.55 3.362(5) 141.3
C18 H18 O3 1_565 0.93 2.48 3.091(5) 123.1
C24 H24 N40 . 0.93 2.57 3.205(5) 125.7
C34 H34 N40 . 0.93 2.58 3.240(5) 128.0
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
N40 Cu N4 C31 18.8(9)
N2 Cu N4 C31 112.4(3)
N3 Cu N4 C31 -41.4(2)
N1 Cu N4 C31 -143.0(3)
N40 Cu N4 C21 -100.8(8)
N2 Cu N4 C21 -7.2(3)
N3 Cu N4 C21 -161.1(3)
N1 Cu N4 C21 97.3(3)
N40 Cu N4 C11 137.8(7)
N2 Cu N4 C11 -128.6(3)
N3 Cu N4 C11 77.5(3)
N1 Cu N4 C11 -24.1(2)
C31 N4 C11 C12 163.0(3)
C21 N4 C11 C12 -73.2(4)
Cu N4 C11 C12 47.3(4)
N4 C11 C12 N1 -50.0(4)
C11 C12 N1 C13 -156.8(4)
C11 C12 N1 Cu 27.6(4)
N40 Cu N1 C13 7.1(4)
N2 Cu N1 C13 -95.0(4)
N3 Cu N1 C13 105.6(4)
N4 Cu N1 C13 -176.3(4)
N40 Cu N1 C12 -178.5(2)
N2 Cu N1 C12 79.4(3)
N3 Cu N1 C12 -80.0(3)
N4 Cu N1 C12 -1.9(2)
C12 N1 C13 C14 -177.6(4)
Cu N1 C13 C14 -3.5(7)
N1 C13 C14 C15 180.0(4)
C13 C14 C15 C16 179.3(4)
C14 C15 C16 C17 179.8(4)
C14 C15 C16 C111 -0.5(7)
C111 C16 C17 C18 0.2(6)
C15 C16 C17 C18 179.9(4)
C16 C17 C18 C19 0.0(6)
C17 C18 C19 C110 0.0(7)
C18 C19 C110 C111 -0.4(6)
C19 C110 C111 C16 0.6(6)
C17 C16 C111 C110 -0.5(6)
C15 C16 C111 C110 179.8(4)
C31 N4 C21 C22 -82.4(4)
C11 N4 C21 C22 153.9(3)
Cu N4 C21 C22 34.0(4)
N4 C21 C22 N2 -52.5(4)
C21 C22 N2 C23 -130.9(4)
C21 C22 N2 Cu 45.8(3)
N40 Cu N2 C23 -36.6(4)
N3 Cu N2 C23 -148.3(4)
N4 Cu N2 C23 154.0(4)
N1 Cu N2 C23 74.2(4)
N40 Cu N2 C22 147.5(3)
N3 Cu N2 C22 35.8(4)
N4 Cu N2 C22 -21.9(3)
N1 Cu N2 C22 -101.8(3)
C22 N2 C23 C24 177.5(4)
Cu N2 C23 C24 1.8(6)
N2 C23 C24 C25 174.8(4)
C23 C24 C25 C26 -179.2(4)
C24 C25 C26 C211 3.8(7)
C24 C25 C26 C27 -175.7(4)
C211 C26 C27 C28 0.5(6)
C25 C26 C27 C28 180.0(4)
C26 C27 C28 C29 0.1(7)
C27 C28 C29 C210 -0.6(7)
C28 C29 C210 C211 0.3(8)
C29 C210 C211 C26 0.3(8)
C27 C26 C211 C210 -0.7(7)
C25 C26 C211 C210 179.8(4)
C21 N4 C31 C32 163.3(4)
C11 N4 C31 C32 -72.8(4)
Cu N4 C31 C32 44.6(4)
N4 C31 C32 N3 -20.4(5)
C31 C32 N3 C33 156.1(4)
C31 C32 N3 Cu -14.0(4)
N40 Cu N3 C33 52.3(4)
N2 Cu N3 C33 164.6(3)
N4 Cu N3 C33 -136.8(4)
N1 Cu N3 C33 -57.2(4)
N40 Cu N3 C32 -139.5(3)
N2 Cu N3 C32 -27.2(4)
N4 Cu N3 C32 31.4(3)
N1 Cu N3 C32 111.0(3)
C32 N3 C33 C34 -175.2(4)
Cu N3 C33 C34 -7.4(6)
N3 C33 C34 C35 174.4(4)
C33 C34 C35 C36 178.4(4)
C34 C35 C36 C37 -5.1(7)
C34 C35 C36 C311 175.7(4)
C311 C36 C37 C38 -1.1(7)
C35 C36 C37 C38 179.7(4)
C36 C37 C38 C39 0.9(7)
C37 C38 C39 C310 -0.8(7)
C38 C39 C310 C311 0.9(8)
C39 C310 C311 C36 -1.1(8)
C37 C36 C311 C310 1.2(7)
C35 C36 C311 C310 -179.6(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139072285
