#------------------------------------------------------------------------------
#$Date: 2022-05-06 18:53:59 +0300 (Fri, 06 May 2022) $
#$Revision: 275114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/31/7013136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7013136
loop_
_publ_author_name
'Tubbs, Kyle J.'
'Fuller, Amy L.'
'Bennett, Brian'
'Arif, Atta M.'
'Makowska-Grzyska, Magdalena M.'
'Berreau, Lisa M.'
_publ_section_title
;
 Evaluation of the influence of a thioether substituent on the solid
 state and solution properties of N₃S-ligated copper(II) complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3111
_journal_page_last               3116
_journal_paper_doi               10.1039/b304846b
_journal_year                    2003
_chemical_formula_sum            'C26 H43 Cl2 Cu N5 O4 S'
_chemical_formula_weight         656.15
_chemical_name_common            '[(ebnpa)Cu-Cl]ClO4'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.7717(6)
_cell_angle_beta                 91.7414(6)
_cell_angle_gamma                106.5561(11)
_cell_formula_units_Z            2
_cell_length_a                   8.4860(1)
_cell_length_b                   13.8394(2)
_cell_length_c                   14.3749(3)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1577.12(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11542
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_correction_T_min  0.7736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0321
_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)+(0.0171P)²+0.9894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                6125
_reflns_number_total             7142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304846b.txt
_cod_data_source_block           usu074
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        1577.11(4)
_cod_database_code               7013136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42160(2) 0.186418(15) 0.761642(15) 0.01733(7) Uani 1 1 d . . .
Cl1 Cl 0.38876(5) 0.20102(3) 0.60803(3) 0.02470(10) Uani 1 1 d . . .
Cl2 Cl 0.93120(5) 0.20935(4) 1.12689(4) 0.02891(11) Uani 1 1 d . . .
S1 S 0.13631(5) 0.16890(4) 0.76649(3) 0.02293(11) Uani 1 1 d . . .
O1 O 0.95314(18) 0.26645(11) 1.05277(11) 0.0345(3) Uani 1 1 d . . .
O2 O 0.9667(2) 0.11349(15) 1.09456(18) 0.0721(7) Uani 1 1 d . . .
O3 O 0.76489(19) 0.18788(12) 1.15082(14) 0.0471(4) Uani 1 1 d . . .
O4 O 1.0432(3) 0.26829(19) 1.20768(16) 0.0962(10) Uani 1 1 d . . .
N1 N 0.57228(17) 0.33787(11) 0.84049(10) 0.0176(3) Uani 1 1 d . . .
N2 N 0.5622(2) 0.43319(13) 0.72707(12) 0.0253(3) Uani 1 1 d . . .
N3 N 0.41600(17) 0.16139(11) 0.89651(11) 0.0183(3) Uani 1 1 d . . .
N4 N 0.56056(17) 0.08243(11) 0.74844(11) 0.0189(3) Uani 1 1 d . . .
N5 N 0.70398(19) 0.11947(12) 0.61826(12) 0.0232(3) Uani 1 1 d . . .
C1 C -0.0222(3) 0.32109(19) 0.80755(17) 0.0332(5) Uani 1 1 d . . .
C2 C 0.1445(2) 0.30430(15) 0.78897(16) 0.0263(4) Uani 1 1 d . . .
C3 C 0.1135(2) 0.13996(16) 0.88356(15) 0.0268(4) Uani 1 1 d . . .
C4 C 0.2746(2) 0.18569(16) 0.94601(14) 0.0240(4) Uani 1 1 d . . .
C5 C 0.5744(2) 0.22725(14) 0.95102(14) 0.0209(4) Uani 1 1 d . . .
C6 C 0.6259(2) 0.33312(13) 0.92841(13) 0.0187(3) Uani 1 1 d . . .
C7 C 0.7313(2) 0.41554(15) 0.99255(14) 0.0233(4) Uani 1 1 d . . .
C8 C 0.7898(2) 0.50847(15) 0.96304(15) 0.0251(4) Uani 1 1 d . . .
C9 C 0.7380(2) 0.51660(14) 0.87474(14) 0.0241(4) Uani 1 1 d . . .
C10 C 0.6246(2) 0.43016(13) 0.81375(13) 0.0187(3) Uani 1 1 d . . .
C11 C 0.6202(3) 0.51756(15) 0.67782(15) 0.0263(4) Uani 1 1 d . . .
C12 C 0.5115(3) 0.58975(15) 0.68126(15) 0.0296(4) Uani 1 1 d . . .
C13 C 0.3355(3) 0.5287(2) 0.6388(2) 0.0501(7) Uani 1 1 d . . .
C14 C 0.5884(4) 0.66775(19) 0.6214(2) 0.0414(6) Uani 1 1 d . . .
C15 C 0.5091(3) 0.64748(19) 0.78354(18) 0.0396(5) Uani 1 1 d . . .
C16 C 0.4039(2) 0.05047(14) 0.88226(15) 0.0238(4) Uani 1 1 d . . .
C17 C 0.5303(2) 0.02683(13) 0.81726(14) 0.0220(4) Uani 1 1 d . . .
C18 C 0.6068(2) -0.04565(14) 0.82831(15) 0.0267(4) Uani 1 1 d . . .
C19 C 0.7200(2) -0.06485(15) 0.76418(16) 0.0284(4) Uani 1 1 d . . .
C20 C 0.7514(2) -0.01152(14) 0.69356(15) 0.0256(4) Uani 1 1 d . . .
C21 C 0.6710(2) 0.06351(13) 0.68574(13) 0.0202(4) Uani 1 1 d . . .
C22 C 0.8164(2) 0.10129(16) 0.54608(15) 0.0267(4) Uani 1 1 d . . .
C23 C 0.8377(2) 0.17285(16) 0.47620(14) 0.0267(4) Uani 1 1 d . . .
C24 C 0.8985(4) 0.2856(2) 0.5283(2) 0.0546(7) Uani 1 1 d . . .
C25 C 0.6766(3) 0.1512(3) 0.41519(18) 0.0473(7) Uani 1 1 d . . .
C26 C 0.9652(3) 0.1462(3) 0.4105(2) 0.0465(6) Uani 1 1 d . . .
H1A H -0.062(3) 0.2990(18) 0.8682(18) 0.039(6) Uiso 1 1 d . . .
H1B H -0.099(3) 0.2858(19) 0.7547(18) 0.040(7) Uiso 1 1 d . . .
H1C H -0.007(3) 0.393(2) 0.8156(17) 0.039(7) Uiso 1 1 d . . .
H2 H 0.511(3) 0.3787(18) 0.6938(16) 0.026(6) Uiso 1 1 d . . .
H2A H 0.185(3) 0.3251(17) 0.7351(17) 0.031(6) Uiso 1 1 d . . .
H2B H 0.227(3) 0.3442(16) 0.8425(15) 0.023(5) Uiso 1 1 d . . .
H3A H 0.028(3) 0.1663(17) 0.9107(16) 0.034(6) Uiso 1 1 d . . .
H3B H 0.076(3) 0.0653(19) 0.8718(16) 0.035(6) Uiso 1 1 d . . .
H4A H 0.300(2) 0.2608(16) 0.9635(14) 0.021(5) Uiso 1 1 d . . .
H4B H 0.270(3) 0.1612(17) 1.0050(16) 0.030(6) Uiso 1 1 d . . .
H5 H 0.638(3) 0.1486(16) 0.6077(15) 0.022(5) Uiso 1 1 d . . .
H5A H 0.654(2) 0.1934(15) 0.9324(14) 0.022(5) Uiso 1 1 d . . .
H5B H 0.566(3) 0.2341(16) 1.0180(16) 0.028(6) Uiso 1 1 d . . .
H7 H 0.765(2) 0.4081(15) 1.0472(16) 0.021(5) Uiso 1 1 d . . .
H8 H 0.865(3) 0.5643(17) 1.0021(16) 0.028(5) Uiso 1 1 d . . .
H9 H 0.773(3) 0.5767(17) 0.8522(15) 0.027(5) Uiso 1 1 d . . .
H11A H 0.733(3) 0.5597(16) 0.7025(15) 0.024(5) Uiso 1 1 d . . .
H11B H 0.625(3) 0.4885(16) 0.6140(17) 0.027(5) Uiso 1 1 d . . .
H13A H 0.336(4) 0.486(2) 0.573(2) 0.066(9) Uiso 1 1 d . . .
H13B H 0.282(3) 0.477(2) 0.676(2) 0.059(8) Uiso 1 1 d . . .
H13C H 0.267(3) 0.575(2) 0.637(2) 0.060(8) Uiso 1 1 d . . .
H14A H 0.590(3) 0.638(2) 0.556(2) 0.053(8) Uiso 1 1 d . . .
H14B H 0.704(3) 0.706(2) 0.6454(19) 0.052(8) Uiso 1 1 d . . .
H14C H 0.531(3) 0.720(2) 0.622(2) 0.059(8) Uiso 1 1 d . . .
H15A H 0.469(3) 0.599(2) 0.8229(18) 0.044(7) Uiso 1 1 d . . .
H15B H 0.621(3) 0.692(2) 0.8106(19) 0.049(7) Uiso 1 1 d . . .
H15C H 0.440(3) 0.693(2) 0.7853(19) 0.055(8) Uiso 1 1 d . . .
H16A H 0.422(2) 0.0324(16) 0.9442(16) 0.025(5) Uiso 1 1 d . . .
H16B H 0.297(3) 0.0111(17) 0.8536(16) 0.029(6) Uiso 1 1 d . . .
H18 H 0.579(2) -0.0808(16) 0.8751(15) 0.024(5) Uiso 1 1 d . . .
H19 H 0.773(3) -0.1133(17) 0.7673(16) 0.030(6) Uiso 1 1 d . . .
H20 H 0.825(3) -0.0235(16) 0.6500(15) 0.025(5) Uiso 1 1 d . . .
H22A H 0.924(3) 0.1119(16) 0.5799(16) 0.030(6) Uiso 1 1 d . . .
H22B H 0.778(3) 0.0302(18) 0.5087(16) 0.033(6) Uiso 1 1 d . . .
H24A H 1.011(4) 0.297(2) 0.567(2) 0.071(9) Uiso 1 1 d . . .
H24B H 0.826(4) 0.307(2) 0.569(2) 0.063(9) Uiso 1 1 d . . .
H24C H 0.927(4) 0.333(2) 0.483(2) 0.075(9) Uiso 1 1 d . . .
H25A H 0.634(4) 0.078(3) 0.388(3) 0.088(12) Uiso 1 1 d . . .
H25B H 0.592(3) 0.167(2) 0.453(2) 0.054(8) Uiso 1 1 d . . .
H25C H 0.689(3) 0.190(2) 0.368(2) 0.054(8) Uiso 1 1 d . . .
H26A H 0.924(4) 0.069(3) 0.377(2) 0.069(9) Uiso 1 1 d . . .
H26B H 1.073(4) 0.161(2) 0.447(2) 0.073(9) Uiso 1 1 d . . .
H26C H 0.977(3) 0.185(2) 0.365(2) 0.061(9) Uiso 1 1 d . . .
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N4 81.12(6) . . ?
N3 Cu1 N1 80.35(6) . . ?
N4 Cu1 N1 109.59(6) . . ?
N3 Cu1 Cl1 171.75(4) . . ?
N4 Cu1 Cl1 101.48(4) . . ?
N1 Cu1 Cl1 105.84(4) . . ?
N3 Cu1 S1 86.01(4) . . ?
N4 Cu1 S1 133.97(4) . . ?
N1 Cu1 S1 111.45(4) . . ?
Cl1 Cu1 S1 86.614(17) . . ?
O4 Cl2 O3 110.88(14) . . ?
O4 Cl2 O2 108.67(17) . . ?
O3 Cl2 O2 108.77(10) . . ?
O4 Cl2 O1 108.81(10) . . ?
O3 Cl2 O1 109.93(10) . . ?
O2 Cl2 O1 109.75(11) . . ?
C3 S1 C2 102.78(10) . . ?
C3 S1 Cu1 98.13(6) . . ?
C2 S1 Cu1 99.50(6) . . ?
C6 N1 C10 118.19(15) . . ?
C6 N1 Cu1 110.71(11) . . ?
C10 N1 Cu1 131.00(12) . . ?
C10 N2 C11 125.59(16) . . ?
C10 N2 H2 116.0(16) . . ?
C11 N2 H2 115.5(16) . . ?
C16 N3 C5 111.06(14) . . ?
C16 N3 C4 111.79(14) . . ?
C5 N3 C4 109.82(14) . . ?
C16 N3 Cu1 103.56(11) . . ?
C5 N3 Cu1 107.36(10) . . ?
C4 N3 Cu1 113.05(11) . . ?
C17 N4 C21 117.95(15) . . ?
C17 N4 Cu1 110.48(11) . . ?
C21 N4 Cu1 131.57(12) . . ?
C21 N5 C22 121.80(16) . . ?
C21 N5 H5 116.4(15) . . ?
C22 N5 H5 118.6(15) . . ?
C2 C1 H1A 111.1(13) . . ?
C2 C1 H1B 109.8(14) . . ?
H1A C1 H1B 111(2) . . ?
C2 C1 H1C 106.7(14) . . ?
H1A C1 H1C 108.8(19) . . ?
H1B C1 H1C 109(2) . . ?
C1 C2 S1 112.80(15) . . ?
C1 C2 H2A 113.0(14) . . ?
S1 C2 H2A 103.8(14) . . ?
C1 C2 H2B 110.6(12) . . ?
S1 C2 H2B 109.9(12) . . ?
H2A C2 H2B 106.4(18) . . ?
C4 C3 S1 110.91(13) . . ?
C4 C3 H3A 111.7(14) . . ?
S1 C3 H3A 107.9(14) . . ?
C4 C3 H3B 112.3(14) . . ?
S1 C3 H3B 105.0(14) . . ?
H3A C3 H3B 108.7(18) . . ?
N3 C4 C3 112.20(16) . . ?
N3 C4 H4A 107.7(11) . . ?
C3 C4 H4A 109.5(12) . . ?
N3 C4 H4B 107.8(12) . . ?
C3 C4 H4B 112.1(13) . . ?
H4A C4 H4B 107.4(17) . . ?
N3 C5 C6 111.54(15) . . ?
N3 C5 H5A 106.5(12) . . ?
C6 C5 H5A 109.2(12) . . ?
N3 C5 H5B 110.6(13) . . ?
C6 C5 H5B 109.6(13) . . ?
H5A C5 H5B 109.3(17) . . ?
N1 C6 C7 123.95(16) . . ?
N1 C6 C5 115.70(15) . . ?
C7 C6 C5 120.16(17) . . ?
C6 C7 C8 117.43(18) . . ?
C6 C7 H7 120.5(14) . . ?
C8 C7 H7 121.9(14) . . ?
C9 C8 C7 120.40(18) . . ?
C9 C8 H8 119.2(14) . . ?
C7 C8 H8 120.4(14) . . ?
C8 C9 C10 119.29(17) . . ?
C8 C9 H9 123.3(14) . . ?
C10 C9 H9 117.4(14) . . ?
N2 C10 N1 116.48(16) . . ?
N2 C10 C9 122.88(16) . . ?
N1 C10 C9 120.64(17) . . ?
N2 C11 C12 115.21(16) . . ?
N2 C11 H11A 111.1(12) . . ?
C12 C11 H11A 108.4(12) . . ?
N2 C11 H11B 107.9(13) . . ?
C12 C11 H11B 107.8(13) . . ?
H11A C11 H11B 106.0(17) . . ?
C13 C12 C15 109.7(2) . . ?
C13 C12 C14 109.6(2) . . ?
C15 C12 C14 109.28(19) . . ?
C13 C12 C11 110.59(19) . . ?
C15 C12 C11 110.94(18) . . ?
C14 C12 C11 106.59(18) . . ?
C12 C13 H13A 110.7(17) . . ?
C12 C13 H13B 111.7(16) . . ?
H13A C13 H13B 104(2) . . ?
C12 C13 H13C 111.1(17) . . ?
H13A C13 H13C 111(2) . . ?
H13B C13 H13C 108(2) . . ?
C12 C14 H14A 113.9(17) . . ?
C12 C14 H14B 111.1(16) . . ?
H14A C14 H14B 106(2) . . ?
C12 C14 H14C 112.5(16) . . ?
H14A C14 H14C 106(2) . . ?
H14B C14 H14C 107(2) . . ?
C12 C15 H15A 110.0(15) . . ?
C12 C15 H15B 111.2(15) . . ?
H15A C15 H15B 109(2) . . ?
C12 C15 H15C 110.6(16) . . ?
H15A C15 H15C 110(2) . . ?
H15B C15 H15C 106(2) . . ?
N3 C16 C17 109.42(14) . . ?
N3 C16 H16A 110.6(12) . . ?
C17 C16 H16A 110.1(12) . . ?
N3 C16 H16B 108.4(13) . . ?
C17 C16 H16B 109.3(13) . . ?
H16A C16 H16B 108.9(17) . . ?
N4 C17 C18 123.89(17) . . ?
N4 C17 C16 114.73(15) . . ?
C18 C17 C16 121.38(17) . . ?
C17 C18 C19 118.10(18) . . ?
C17 C18 H18 119.1(13) . . ?
C19 C18 H18 122.8(13) . . ?
C20 C19 C18 119.47(18) . . ?
C20 C19 H19 118.5(14) . . ?
C18 C19 H19 122.0(14) . . ?
C19 C20 C21 120.40(18) . . ?
C19 C20 H20 120.8(13) . . ?
C21 C20 H20 118.8(13) . . ?
N5 C21 N4 118.43(16) . . ?
N5 C21 C20 121.38(16) . . ?
N4 C21 C20 120.17(17) . . ?
N5 C22 C23 113.81(16) . . ?
N5 C22 H22A 107.3(13) . . ?
C23 C22 H22A 108.9(13) . . ?
N5 C22 H22B 110.8(13) . . ?
C23 C22 H22B 107.6(13) . . ?
H22A C22 H22B 108.3(18) . . ?
C24 C23 C25 110.4(2) . . ?
C24 C23 C22 111.24(18) . . ?
C25 C23 C22 110.57(19) . . ?
C24 C23 C26 110.3(2) . . ?
C25 C23 C26 108.17(19) . . ?
C22 C23 C26 106.03(18) . . ?
C23 C24 H24A 107.6(17) . . ?
C23 C24 H24B 114.9(18) . . ?
H24A C24 H24B 109(3) . . ?
C23 C24 H24C 111.7(18) . . ?
H24A C24 H24C 104(2) . . ?
H24B C24 H24C 109(3) . . ?
C23 C25 H25A 109(2) . . ?
C23 C25 H25B 111.6(16) . . ?
H25A C25 H25B 104(2) . . ?
C23 C25 H25C 112.0(17) . . ?
H25A C25 H25C 112(3) . . ?
H25B C25 H25C 108(2) . . ?
C23 C26 H26A 109.5(16) . . ?
C23 C26 H26B 111.1(18) . . ?
H26A C26 H26B 110(2) . . ?
C23 C26 H26C 108.8(18) . . ?
H26A C26 H26C 108(2) . . ?
H26B C26 H26C 109(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.0374(15) . ?
Cu1 N4 2.0897(14) . ?
Cu1 N1 2.1744(14) . ?
Cu1 Cl1 2.2740(5) . ?
Cu1 S1 2.3681(5) . ?
Cl2 O4 1.422(2) . ?
Cl2 O3 1.4250(15) . ?
Cl2 O2 1.4323(18) . ?
Cl2 O1 1.4373(14) . ?
S1 C3 1.811(2) . ?
S1 C2 1.816(2) . ?
N1 C6 1.351(2) . ?
N1 C10 1.365(2) . ?
N2 C10 1.353(2) . ?
N2 C11 1.462(2) . ?
N2 H2 0.80(2) . ?
N3 C16 1.480(2) . ?
N3 C5 1.483(2) . ?
N3 C4 1.498(2) . ?
N4 C17 1.360(2) . ?
N4 C21 1.361(2) . ?
N5 C21 1.349(2) . ?
N5 C22 1.463(2) . ?
N5 H5 0.80(2) . ?
C1 C2 1.520(3) . ?
C1 H1A 1.02(2) . ?
C1 H1B 0.94(3) . ?
C1 H1C 0.94(3) . ?
C2 H2A 0.92(2) . ?
C2 H2B 0.98(2) . ?
C3 C4 1.508(3) . ?
C3 H3A 0.96(2) . ?
C3 H3B 0.97(2) . ?
C4 H4A 0.98(2) . ?
C4 H4B 0.97(2) . ?
C5 C6 1.510(2) . ?
C5 H5A 0.94(2) . ?
C5 H5B 0.95(2) . ?
C6 C7 1.375(3) . ?
C7 C8 1.397(3) . ?
C7 H7 0.86(2) . ?
C8 C9 1.367(3) . ?
C8 H8 0.92(2) . ?
C9 C10 1.411(3) . ?
C9 H9 0.93(2) . ?
C11 C12 1.536(3) . ?
C11 H11A 0.98(2) . ?
C11 H11B 0.93(2) . ?
C12 C13 1.527(3) . ?
C12 C15 1.527(3) . ?
C12 C14 1.531(3) . ?
C13 H13A 1.00(3) . ?
C13 H13B 0.99(3) . ?
C13 H13C 0.98(3) . ?
C14 H14A 0.94(3) . ?
C14 H14B 0.98(3) . ?
C14 H14C 0.98(3) . ?
C15 H15A 0.96(3) . ?
C15 H15B 0.99(3) . ?
C15 H15C 0.97(3) . ?
C16 C17 1.506(3) . ?
C16 H16A 0.99(2) . ?
C16 H16B 0.95(2) . ?
C17 C18 1.372(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.91(2) . ?
C19 C20 1.362(3) . ?
C19 H19 0.92(2) . ?
C20 C21 1.415(2) . ?
C20 H20 0.92(2) . ?
C22 C23 1.529(3) . ?
C22 H22A 0.98(2) . ?
C22 H22B 0.98(2) . ?
C23 C24 1.518(3) . ?
C23 C25 1.522(3) . ?
C23 C26 1.531(3) . ?
C24 H24A 1.04(3) . ?
C24 H24B 0.93(3) . ?
C24 H24C 1.01(3) . ?
C25 H25A 0.97(4) . ?
C25 H25B 0.96(3) . ?
C25 H25C 0.94(3) . ?
C26 H26A 1.03(3) . ?
C26 H26B 0.99(3) . ?
C26 H26C 0.92(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl1 0.80(2) 2.42(2) 3.2135(17) 169(2) .
N5 H5 Cl1 0.80(2) 2.43(2) 3.1961(17) 161(2) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 S1 C3 -2.49(8) . . . . ?
N4 Cu1 S1 C3 71.11(9) . . . . ?
N1 Cu1 S1 C3 -80.49(8) . . . . ?
Cl1 Cu1 S1 C3 173.82(7) . . . . ?
N3 Cu1 S1 C2 102.02(8) . . . . ?
N4 Cu1 S1 C2 175.62(9) . . . . ?
N1 Cu1 S1 C2 24.02(8) . . . . ?
Cl1 Cu1 S1 C2 -81.68(7) . . . . ?
N3 Cu1 N1 C6 17.33(11) . . . . ?
N4 Cu1 N1 C6 -59.56(12) . . . . ?
Cl1 Cu1 N1 C6 -168.25(10) . . . . ?
S1 Cu1 N1 C6 99.14(11) . . . . ?
N3 Cu1 N1 C10 -166.52(15) . . . . ?
N4 Cu1 N1 C10 116.59(14) . . . . ?
Cl1 Cu1 N1 C10 7.89(15) . . . . ?
S1 Cu1 N1 C10 -84.72(14) . . . . ?
N4 Cu1 N3 C16 -36.86(11) . . . . ?
N1 Cu1 N3 C16 -148.62(11) . . . . ?
Cl1 Cu1 N3 C16 72.2(3) . . . . ?
S1 Cu1 N3 C16 98.82(10) . . . . ?
N4 Cu1 N3 C5 80.70(11) . . . . ?
N1 Cu1 N3 C5 -31.06(11) . . . . ?
Cl1 Cu1 N3 C5 -170.3(2) . . . . ?
S1 Cu1 N3 C5 -143.63(11) . . . . ?
N4 Cu1 N3 C4 -158.03(12) . . . . ?
N1 Cu1 N3 C4 90.21(12) . . . . ?
Cl1 Cu1 N3 C4 -49.0(4) . . . . ?
S1 Cu1 N3 C4 -22.36(11) . . . . ?
N3 Cu1 N4 C17 20.53(12) . . . . ?
N1 Cu1 N4 C17 96.90(12) . . . . ?
Cl1 Cu1 N4 C17 -151.51(11) . . . . ?
S1 Cu1 N4 C17 -55.07(14) . . . . ?
N3 Cu1 N4 C21 -158.92(16) . . . . ?
N1 Cu1 N4 C21 -82.55(16) . . . . ?
Cl1 Cu1 N4 C21 29.04(16) . . . . ?
S1 Cu1 N4 C21 125.48(14) . . . . ?
C3 S1 C2 C1 -72.76(17) . . . . ?
Cu1 S1 C2 C1 -173.42(15) . . . . ?
C2 S1 C3 C4 -75.02(16) . . . . ?
Cu1 S1 C3 C4 26.72(15) . . . . ?
C16 N3 C4 C3 -69.5(2) . . . . ?
C5 N3 C4 C3 166.80(15) . . . . ?
Cu1 N3 C4 C3 46.93(18) . . . . ?
S1 C3 C4 N3 -48.6(2) . . . . ?
C16 N3 C5 C6 153.58(15) . . . . ?
C4 N3 C5 C6 -82.26(18) . . . . ?
Cu1 N3 C5 C6 41.02(16) . . . . ?
C10 N1 C6 C7 -0.6(2) . . . . ?
Cu1 N1 C6 C7 176.15(14) . . . . ?
C10 N1 C6 C5 -175.47(15) . . . . ?
Cu1 N1 C6 C5 1.23(17) . . . . ?
N3 C5 C6 N1 -28.1(2) . . . . ?
N3 C5 C6 C7 156.78(16) . . . . ?
N1 C6 C7 C8 -2.1(3) . . . . ?
C5 C6 C7 C8 172.60(16) . . . . ?
C6 C7 C8 C9 2.3(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C11 N2 C10 N1 -169.50(17) . . . . ?
C11 N2 C10 C9 10.5(3) . . . . ?
C6 N1 C10 N2 -176.93(15) . . . . ?
Cu1 N1 C10 N2 7.2(2) . . . . ?
C6 N1 C10 C9 3.0(2) . . . . ?
Cu1 N1 C10 C9 -172.86(12) . . . . ?
C8 C9 C10 N2 177.14(17) . . . . ?
C8 C9 C10 N1 -2.8(3) . . . . ?
C10 N2 C11 C12 -102.7(2) . . . . ?
N2 C11 C12 C13 -57.8(3) . . . . ?
N2 C11 C12 C15 64.2(2) . . . . ?
N2 C11 C12 C14 -176.89(18) . . . . ?
C5 N3 C16 C17 -67.1(2) . . . . ?
C4 N3 C16 C17 169.85(15) . . . . ?
Cu1 N3 C16 C17 47.82(17) . . . . ?
C21 N4 C17 C18 1.3(3) . . . . ?
Cu1 N4 C17 C18 -178.23(15) . . . . ?
C21 N4 C17 C16 -178.62(15) . . . . ?
Cu1 N4 C17 C16 1.84(19) . . . . ?
N3 C16 C17 N4 -34.0(2) . . . . ?
N3 C16 C17 C18 146.06(18) . . . . ?
N4 C17 C18 C19 -1.2(3) . . . . ?
C16 C17 C18 C19 178.71(18) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C22 N5 C21 N4 -177.70(16) . . . . ?
C22 N5 C21 C20 3.9(3) . . . . ?
C17 N4 C21 N5 -178.86(16) . . . . ?
Cu1 N4 C21 N5 0.6(3) . . . . ?
C17 N4 C21 C20 -0.4(2) . . . . ?
Cu1 N4 C21 C20 178.99(13) . . . . ?
C19 C20 C21 N5 177.89(18) . . . . ?
C19 C20 C21 N4 -0.5(3) . . . . ?
C21 N5 C22 C23 -179.87(17) . . . . ?
N5 C22 C23 C24 57.2(3) . . . . ?
N5 C22 C23 C25 -65.9(2) . . . . ?
N5 C22 C23 C26 177.04(19) . . . . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T18:50:00+03:00
'Updated bibliographic information.'
