#------------------------------------------------------------------------------
#$Date: 2022-05-06 18:53:59 +0300 (Fri, 06 May 2022) $
#$Revision: 275114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/31/7013135.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_7013135
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            'C30 H43 Cl2 Cu N5 O4 S'
_chemical_formula_weight         704.19
_chemical_name_common            '[(pbnpa)Cu-Cl]ClO4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4909(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0077(2)
_cell_length_b                   14.5441(2)
_cell_length_c                   20.7276(5)
_cell_measurement_reflns_used    7171
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3290.11(11)
_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      200(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13782
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        '< 2.0'
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.7803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green-blue'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7509
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+1.3786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                4990
_reflns_number_total             7509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304846b.txt
_cod_data_source_block           usu049
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.40868(3) 0.20638(2) 0.518811(16) 0.02714(11) Uani 1 1 d . . .
Cl1 Cl 0.23828(7) 0.14444(5) 0.55055(4) 0.03363(18) Uani 1 1 d . . .
Cl2 Cl 0.81285(8) 0.33850(6) 0.29672(5) 0.0524(2) Uani 1 1 d . . .
S1 S 0.40892(7) 0.36273(5) 0.45219(4) 0.03314(18) Uani 1 1 d . . .
O1 O 0.7890(4) 0.3380(4) 0.3612(2) 0.1373(17) Uani 1 1 d . A .
O2 O 0.7518(6) 0.4132(4) 0.2732(2) 0.124(3) Uani 0.805(7) 1 d PD A 1
O3 O 0.9368(4) 0.3338(5) 0.3004(3) 0.138(3) Uani 0.805(7) 1 d PD A 1
O4 O 0.7477(9) 0.2490(7) 0.2962(5) 0.105(3) Uiso 0.403(3) 1 d PD A 1
O4A O 0.7680(11) 0.2747(8) 0.2493(6) 0.107(3) Uiso 0.403(3) 1 d P A 2
O2' O 0.8666(16) 0.4338(10) 0.2754(8) 0.070(5) Uiso 0.195(7) 1 d PD A 2
O3' O 0.8632(17) 0.2741(10) 0.2542(8) 0.070(5) Uiso 0.195(7) 1 d PD A 2
O4' O 0.7028(15) 0.3415(13) 0.2384(9) 0.086(6) Uiso 0.195(7) 1 d PD A 2
N1 N 0.4513(2) 0.29395(16) 0.59433(11) 0.0293(5) Uani 1 1 d . . .
N2 N 0.2568(2) 0.35244(19) 0.59572(14) 0.0390(7) Uani 1 1 d . . .
N3 N 0.5945(2) 0.20520(15) 0.51952(12) 0.0295(5) Uani 1 1 d . . .
N4 N 0.4128(2) 0.12300(15) 0.44155(11) 0.0276(5) Uani 1 1 d . . .
N5 N 0.2110(2) 0.13950(17) 0.39574(13) 0.0319(6) Uani 1 1 d . . .
C1 C 0.3777(3) 0.34265(18) 0.36707(14) 0.0298(6) Uani 1 1 d . . .
C2 C 0.2559(3) 0.3487(2) 0.34077(17) 0.0361(7) Uani 1 1 d . . .
C3 C 0.2215(4) 0.3351(2) 0.27524(18) 0.0440(8) Uani 1 1 d . . .
C4 C 0.3097(4) 0.3151(2) 0.23528(18) 0.0472(9) Uani 1 1 d . . .
C5 C 0.4303(4) 0.3083(2) 0.26097(17) 0.0440(8) Uani 1 1 d . . .
C6 C 0.4662(3) 0.3223(2) 0.32678(15) 0.0356(7) Uani 1 1 d . . .
C7 C 0.5745(3) 0.3658(2) 0.47026(17) 0.0359(7) Uani 1 1 d . . .
C8 C 0.6386(3) 0.2723(2) 0.47336(17) 0.0358(7) Uani 1 1 d . . .
C9 C 0.6449(3) 0.2214(2) 0.58801(16) 0.0367(7) Uani 1 1 d . . .
C10 C 0.5738(3) 0.2968(2) 0.61602(14) 0.0315(6) Uani 1 1 d . . .
C11 C 0.6251(3) 0.3617(2) 0.65849(16) 0.0384(8) Uani 1 1 d . . .
C12 C 0.5499(3) 0.4295(2) 0.67877(17) 0.0440(8) Uani 1 1 d . . .
C13 C 0.4275(3) 0.4294(2) 0.65834(16) 0.0396(8) Uani 1 1 d . . .
C14 C 0.3766(3) 0.3591(2) 0.61619(14) 0.0317(7) Uani 1 1 d . . .
C15 C 0.1635(4) 0.4171(3) 0.6123(3) 0.0582(11) Uani 1 1 d . . .
C16 C 0.0346(3) 0.3793(2) 0.59761(18) 0.0432(8) Uani 1 1 d . . .
C17 C 0.0060(6) 0.3513(6) 0.5266(3) 0.0898(19) Uani 1 1 d . . .
C18 C -0.0530(5) 0.4559(4) 0.6121(3) 0.0693(13) Uani 1 1 d . . .
C19 C 0.0196(4) 0.2980(3) 0.6421(3) 0.0753(15) Uani 1 1 d . . .
C20 C 0.6189(3) 0.1107(2) 0.49713(17) 0.0350(7) Uani 1 1 d . . .
C21 C 0.5271(3) 0.0879(2) 0.43888(15) 0.0321(7) Uani 1 1 d . . .
C22 C 0.5558(3) 0.0345(2) 0.38851(17) 0.0410(8) Uani 1 1 d . . .
C23 C 0.4626(3) 0.0134(2) 0.33938(17) 0.0438(8) Uani 1 1 d . . .
C24 C 0.3478(3) 0.0468(2) 0.34053(16) 0.0383(7) Uani 1 1 d . . .
C25 C 0.3222(3) 0.10334(18) 0.39243(14) 0.0289(6) Uani 1 1 d . . .
C26 C 0.1009(3) 0.1263(2) 0.34837(16) 0.0354(7) Uani 1 1 d . . .
C27 C 0.0080(3) 0.0571(2) 0.36884(15) 0.0352(7) Uani 1 1 d . . .
C28 C -0.0491(4) 0.0945(3) 0.42677(19) 0.0465(9) Uani 1 1 d . . .
C29 C -0.0922(4) 0.0451(3) 0.3113(2) 0.0550(10) Uani 1 1 d . . .
C30 C 0.0688(4) -0.0352(3) 0.3869(3) 0.0521(10) Uani 1 1 d . . .
H2 H 0.201(3) 0.359(2) 0.3675(17) 0.046(10) Uiso 1 1 d . . .
H2N H 0.234(3) 0.305(2) 0.5739(15) 0.031(9) Uiso 1 1 d . . .
H3 H 0.146(3) 0.339(2) 0.2587(17) 0.048(11) Uiso 1 1 d . . .
H4 H 0.288(4) 0.303(3) 0.196(2) 0.062(12) Uiso 1 1 d . . .
H5 H 0.490(3) 0.295(2) 0.2340(16) 0.037(9) Uiso 1 1 d . . .
H6 H 0.549(4) 0.320(3) 0.3408(19) 0.058(11) Uiso 1 1 d . . .
H7A H 0.605(3) 0.400(2) 0.4364(17) 0.048(10) Uiso 1 1 d . . .
H7B H 0.593(3) 0.396(2) 0.514(2) 0.058(11) Uiso 1 1 d . . .
H7N H 0.204(3) 0.1633(19) 0.4290(15) 0.020(8) Uiso 1 1 d . . .
H8A H 0.629(3) 0.248(2) 0.4322(15) 0.027(8) Uiso 1 1 d . . .
H8B H 0.726(3) 0.2854(19) 0.4858(15) 0.034(8) Uiso 1 1 d . . .
H9A H 0.723(3) 0.236(2) 0.5930(16) 0.042(9) Uiso 1 1 d . . .
H9B H 0.642(3) 0.167(2) 0.6129(15) 0.031(8) Uiso 1 1 d . . .
H11 H 0.703(3) 0.360(2) 0.6689(16) 0.041(10) Uiso 1 1 d . . .
H12 H 0.586(3) 0.474(2) 0.7077(16) 0.039(9) Uiso 1 1 d . . .
H13 H 0.379(3) 0.479(2) 0.6701(17) 0.052(10) Uiso 1 1 d . . .
H15A H 0.182(4) 0.427(3) 0.662(2) 0.088(15) Uiso 1 1 d . . .
H15B H 0.172(3) 0.473(3) 0.5882(19) 0.063(12) Uiso 1 1 d . . .
H17A H 0.051(5) 0.401(4) 0.510(3) 0.11(2) Uiso 1 1 d . . .
H17B H -0.088(7) 0.334(5) 0.512(3) 0.16(3) Uiso 1 1 d . . .
H17C H 0.056(5) 0.294(3) 0.514(3) 0.109(18) Uiso 1 1 d . . .
H18A H -0.128(4) 0.429(3) 0.6002(19) 0.057(12) Uiso 1 1 d . . .
H18B H -0.033(5) 0.480(4) 0.658(3) 0.105(19) Uiso 1 1 d . . .
H18C H -0.038(4) 0.509(3) 0.588(2) 0.079(14) Uiso 1 1 d . . .
H19A H 0.024(6) 0.322(5) 0.701(4) 0.18(3) Uiso 1 1 d . . .
H19B H -0.066(6) 0.277(4) 0.628(3) 0.13(2) Uiso 1 1 d . . .
H19C H 0.070(4) 0.247(3) 0.634(2) 0.079(14) Uiso 1 1 d . . .
H20A H 0.699(3) 0.105(2) 0.4845(16) 0.044(9) Uiso 1 1 d . . .
H20B H 0.609(3) 0.071(2) 0.5327(15) 0.030(8) Uiso 1 1 d . . .
H22 H 0.634(3) 0.011(2) 0.3894(15) 0.035(8) Uiso 1 1 d . . .
H23 H 0.476(3) -0.022(2) 0.3071(17) 0.041(9) Uiso 1 1 d . . .
H24 H 0.286(3) 0.034(2) 0.3103(17) 0.042(10) Uiso 1 1 d . . .
H26A H 0.061(3) 0.183(2) 0.3413(14) 0.030(8) Uiso 1 1 d . . .
H26B H 0.129(3) 0.107(2) 0.3050(17) 0.041(9) Uiso 1 1 d . . .
H28A H -0.090(3) 0.150(2) 0.4157(17) 0.044(10) Uiso 1 1 d . . .
H28B H -0.113(3) 0.049(2) 0.4378(17) 0.052(10) Uiso 1 1 d . . .
H28C H 0.012(3) 0.107(2) 0.4622(19) 0.051(10) Uiso 1 1 d . . .
H29A H -0.059(4) 0.021(3) 0.276(2) 0.070(13) Uiso 1 1 d . . .
H29B H -0.129(3) 0.105(3) 0.2997(18) 0.055(11) Uiso 1 1 d . . .
H29C H -0.154(4) -0.001(3) 0.3252(18) 0.062(11) Uiso 1 1 d . . .
H30A H 0.104(3) -0.059(2) 0.3555(19) 0.050(11) Uiso 1 1 d . . .
H30B H 0.008(3) -0.080(2) 0.4022(18) 0.055(10) Uiso 1 1 d . . .
H30C H 0.133(3) -0.031(2) 0.4218(17) 0.040(10) 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
N4 Cu1 N1 165.08(9) . . ?
N4 Cu1 N3 82.78(9) . . ?
N1 Cu1 N3 82.46(9) . . ?
N4 Cu1 Cl1 95.59(7) . . ?
N1 Cu1 Cl1 98.26(7) . . ?
N3 Cu1 Cl1 149.82(7) . . ?
N4 Cu1 S1 95.76(7) . . ?
N1 Cu1 S1 81.25(7) . . ?
N3 Cu1 S1 86.68(7) . . ?
Cl1 Cu1 S1 123.37(3) . . ?
O2 Cl2 O3 121.0(4) . . ?
O2 Cl2 O4A 99.7(5) . . ?
O3 Cl2 O4A 105.5(6) . . ?
O2 Cl2 O1 101.8(3) . . ?
O3 Cl2 O1 105.0(3) . . ?
O4A Cl2 O1 125.3(5) . . ?
O2 Cl2 O3' 121.3(7) . . ?
O3 Cl2 O3' 62.6(7) . . ?
O4A Cl2 O3' 42.9(7) . . ?
O1 Cl2 O3' 135.7(7) . . ?
O2 Cl2 O4 119.4(5) . . ?
O3 Cl2 O4 115.9(5) . . ?
O4A Cl2 O4 44.4(5) . . ?
O1 Cl2 O4 81.5(5) . . ?
O3' Cl2 O4 69.6(8) . . ?
O2 Cl2 O2' 51.5(6) . . ?
O3 Cl2 O2' 69.6(7) . . ?
O4A Cl2 O2' 119.6(8) . . ?
O1 Cl2 O2' 113.1(6) . . ?
O3' Cl2 O2' 102.1(8) . . ?
O4 Cl2 O2' 163.3(7) . . ?
O2 Cl2 O4' 53.5(7) . . ?
O3 Cl2 O4' 134.6(7) . . ?
O4A Cl2 O4' 47.2(7) . . ?
O1 Cl2 O4' 120.4(7) . . ?
O3' Cl2 O4' 82.5(9) . . ?
O4 Cl2 O4' 72.6(8) . . ?
O2' Cl2 O4' 92.2(8) . . ?
C1 S1 C7 105.54(15) . . ?
C1 S1 Cu1 111.21(9) . . ?
C7 S1 Cu1 89.00(11) . . ?
O3' O4A O4' 126.1(16) . . ?
O3' O4A Cl2 71.2(11) . . ?
O4' O4A Cl2 75.2(11) . . ?
O4A O3' Cl2 65.9(11) . . ?
O4A O4' Cl2 57.6(9) . . ?
C10 N1 C14 118.7(2) . . ?
C10 N1 Cu1 113.15(19) . . ?
C14 N1 Cu1 127.00(19) . . ?
C14 N2 C15 124.9(3) . . ?
C14 N2 H2N 116(2) . . ?
C15 N2 H2N 119(2) . . ?
C9 N3 C20 112.8(2) . . ?
C9 N3 C8 113.6(2) . . ?
C20 N3 C8 108.5(2) . . ?
C9 N3 Cu1 104.88(18) . . ?
C20 N3 Cu1 103.16(17) . . ?
C8 N3 Cu1 113.52(18) . . ?
C25 N4 C21 118.8(2) . . ?
C25 N4 Cu1 129.15(19) . . ?
C21 N4 Cu1 111.97(19) . . ?
C25 N5 C26 126.3(3) . . ?
C25 N5 H7N 115(2) . . ?
C26 N5 H7N 118(2) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 S1 115.6(2) . . ?
C6 C1 S1 124.7(2) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 121(2) . . ?
C1 C2 H2 118(2) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 121(2) . . ?
C4 C3 H3 119(2) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120(3) . . ?
C3 C4 H4 119(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 120(2) . . ?
C6 C5 H5 119(2) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 117(2) . . ?
C1 C6 H6 124(2) . . ?
C8 C7 S1 115.6(2) . . ?
C8 C7 H7A 107(2) . . ?
S1 C7 H7A 108(2) . . ?
C8 C7 H7B 108(2) . . ?
S1 C7 H7B 106(2) . . ?
H7A C7 H7B 113(3) . . ?
N3 C8 C7 115.0(3) . . ?
N3 C8 H8A 109.6(19) . . ?
C7 C8 H8A 108.2(19) . . ?
N3 C8 H8B 110.4(18) . . ?
C7 C8 H8B 105.7(17) . . ?
H8A C8 H8B 108(3) . . ?
N3 C9 C10 109.7(2) . . ?
N3 C9 H9A 113(2) . . ?
C10 C9 H9A 109(2) . . ?
N3 C9 H9B 110.9(18) . . ?
C10 C9 H9B 110.3(18) . . ?
H9A C9 H9B 104(3) . . ?
C11 C10 N1 122.8(3) . . ?
C11 C10 C9 124.1(3) . . ?
N1 C10 C9 113.0(3) . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 H11 117(2) . . ?
C12 C11 H11 124(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 122(2) . . ?
C11 C12 H12 118(2) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 119(2) . . ?
C14 C13 H13 121(2) . . ?
N2 C14 N1 117.1(3) . . ?
N2 C14 C13 123.0(3) . . ?
N1 C14 C13 119.9(3) . . ?
N2 C15 C16 112.7(3) . . ?
N2 C15 H15A 106(3) . . ?
C16 C15 H15A 108(3) . . ?
N2 C15 H15B 108(2) . . ?
C16 C15 H15B 111(2) . . ?
H15A C15 H15B 112(3) . . ?
C15 C16 C17 111.3(4) . . ?
C15 C16 C19 109.4(4) . . ?
C17 C16 C19 110.7(5) . . ?
C15 C16 C18 107.1(3) . . ?
C17 C16 C18 109.2(4) . . ?
C19 C16 C18 109.1(4) . . ?
C16 C17 H17A 95(4) . . ?
C16 C17 H17B 114(4) . . ?
H17A C17 H17B 127(5) . . ?
C16 C17 H17C 114(3) . . ?
H17A C17 H17C 101(4) . . ?
H17B C17 H17C 105(4) . . ?
C16 C18 H18A 102(2) . . ?
C16 C18 H18B 112(3) . . ?
H18A C18 H18B 119(4) . . ?
C16 C18 H18C 110(3) . . ?
H18A C18 H18C 114(4) . . ?
H18B C18 H18C 101(4) . . ?
C16 C19 H19A 112(3) . . ?
C16 C19 H19B 104(3) . . ?
H19A C19 H19B 107(4) . . ?
C16 C19 H19C 112(3) . . ?
H19A C19 H19C 116(4) . . ?
H19B C19 H19C 105(4) . . ?
N3 C20 C21 108.9(2) . . ?
N3 C20 H20A 113(2) . . ?
C21 C20 H20A 108(2) . . ?
N3 C20 H20B 105.7(18) . . ?
C21 C20 H20B 110.7(18) . . ?
H20A C20 H20B 111(3) . . ?
N4 C21 C22 123.2(3) . . ?
N4 C21 C20 114.2(3) . . ?
C22 C21 C20 122.6(3) . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 H22 120(2) . . ?
C23 C22 H22 122.2(19) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 118(2) . . ?
C22 C23 H23 121(2) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 123(2) . . ?
C25 C24 H24 117(2) . . ?
N5 C25 N4 117.7(3) . . ?
N5 C25 C24 122.8(3) . . ?
N4 C25 C24 119.5(3) . . ?
N5 C26 C27 115.0(3) . . ?
N5 C26 H26A 108.4(18) . . ?
C27 C26 H26A 108.0(18) . . ?
N5 C26 H26B 107.6(18) . . ?
C27 C26 H26B 110.6(18) . . ?
H26A C26 H26B 107(3) . . ?
C30 C27 C29 109.9(3) . . ?
C30 C27 C28 109.5(3) . . ?
C29 C27 C28 109.0(3) . . ?
C30 C27 C26 111.0(3) . . ?
C29 C27 C26 107.4(3) . . ?
C28 C27 C26 110.0(3) . . ?
C27 C28 H28A 110(2) . . ?
C27 C28 H28B 108(2) . . ?
H28A C28 H28B 107(3) . . ?
C27 C28 H28C 111(2) . . ?
H28A C28 H28C 107(3) . . ?
H28B C28 H28C 113(3) . . ?
C27 C29 H29A 110(3) . . ?
C27 C29 H29B 109(2) . . ?
H29A C29 H29B 109(3) . . ?
C27 C29 H29C 107(2) . . ?
H29A C29 H29C 109(3) . . ?
H29B C29 H29C 113(3) . . ?
C27 C30 H30A 113(2) . . ?
C27 C30 H30B 111(2) . . ?
H30A C30 H30B 111(3) . . ?
C27 C30 H30C 113(2) . . ?
H30A C30 H30C 104(3) . . ?
H30B C30 H30C 105(3) . . ?
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 N4 2.014(2) . ?
Cu1 N1 2.025(2) . ?
Cu1 N3 2.043(2) . ?
Cu1 Cl1 2.2548(8) . ?
Cu1 S1 2.6605(8) . ?
Cl2 O2 1.336(4) . ?
Cl2 O3 1.358(4) . ?
Cl2 O4A 1.395(11) . ?
Cl2 O1 1.395(4) . ?
Cl2 O3' 1.446(15) . ?
Cl2 O4 1.485(10) . ?
Cl2 O2' 1.592(15) . ?
Cl2 O4' 1.597(18) . ?
S1 C1 1.777(3) . ?
S1 C7 1.813(3) . ?
O4A O3' 1.040(16) . ?
O4A O4' 1.213(18) . ?
N1 C10 1.365(4) . ?
N1 C14 1.370(4) . ?
N2 C14 1.335(4) . ?
N2 C15 1.466(4) . ?
N2 H2N 0.84(3) . ?
N3 C9 1.474(4) . ?
N3 C20 1.486(4) . ?
N3 C8 1.492(4) . ?
N4 C25 1.360(4) . ?
N4 C21 1.366(4) . ?
N5 C25 1.342(4) . ?
N5 C26 1.469(4) . ?
N5 H7N 0.78(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.376(5) . ?
C2 H2 0.89(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.86(4) . ?
C4 C5 1.368(5) . ?
C4 H4 0.84(4) . ?
C5 C6 1.385(5) . ?
C5 H5 0.94(3) . ?
C6 H6 0.92(4) . ?
C7 C8 1.528(4) . ?
C7 H7A 0.96(4) . ?
C7 H7B 1.01(4) . ?
C8 H8A 0.92(3) . ?
C8 H8B 0.99(3) . ?
C9 C10 1.507(4) . ?
C9 H9A 0.88(3) . ?
C9 H9B 0.95(3) . ?
C10 C11 1.363(4) . ?
C11 C12 1.387(5) . ?
C11 H11 0.86(3) . ?
C12 C13 1.358(5) . ?
C12 H12 0.93(3) . ?
C13 C14 1.413(4) . ?
C13 H13 0.95(4) . ?
C15 C16 1.515(5) . ?
C15 H15A 1.03(5) . ?
C15 H15B 0.97(4) . ?
C16 C17 1.521(6) . ?
C16 C19 1.521(5) . ?
C16 C18 1.529(5) . ?
C17 H17A 0.96(6) . ?
C17 H17B 1.07(7) . ?
C17 H17C 1.05(5) . ?
C18 H18A 0.92(4) . ?
C18 H18B 1.01(5) . ?
C18 H18C 0.95(5) . ?
C19 H19A 1.26(8) . ?
C19 H19B 1.00(6) . ?
C19 H19C 0.96(5) . ?
C20 C21 1.507(5) . ?
C20 H20A 0.95(3) . ?
C20 H20B 0.95(3) . ?
C21 C22 1.370(4) . ?
C22 C23 1.382(5) . ?
C22 H22 0.92(3) . ?
C23 C24 1.357(5) . ?
C23 H23 0.87(3) . ?
C24 C25 1.411(4) . ?
C24 H24 0.88(3) . ?
C26 C27 1.533(4) . ?
C26 H26A 0.94(3) . ?
C26 H26B 1.03(3) . ?
C27 C30 1.524(5) . ?
C27 C29 1.525(5) . ?
C27 C28 1.527(5) . ?
C28 H28A 0.94(3) . ?
C28 H28B 1.01(4) . ?
C28 H28C 0.95(4) . ?
C29 H29A 0.93(4) . ?
C29 H29B 0.98(4) . ?
C29 H29C 1.02(4) . ?
C30 H30A 0.87(4) . ?
C30 H30B 1.01(4) . ?
C30 H30C 0.95(4) . ?
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
N4 Cu1 S1 C1 13.18(13) . . . . ?
N1 Cu1 S1 C1 178.44(13) . . . . ?
N3 Cu1 S1 C1 95.57(13) . . . . ?
Cl1 Cu1 S1 C1 -87.40(11) . . . . ?
N4 Cu1 S1 C7 -93.12(13) . . . . ?
N1 Cu1 S1 C7 72.14(13) . . . . ?
N3 Cu1 S1 C7 -10.73(13) . . . . ?
Cl1 Cu1 S1 C7 166.30(11) . . . . ?
O2 Cl2 O4A O3' 126.1(11) . . . . ?
O3 Cl2 O4A O3' -0.1(12) . . . . ?
O1 Cl2 O4A O3' -121.8(11) . . . . ?
O4 Cl2 O4A O3' -111.4(14) . . . . ?
O2' Cl2 O4A O3' 75.0(13) . . . . ?
O4' Cl2 O4A O3' 137.3(16) . . . . ?
O2 Cl2 O4A O4' -11.2(11) . . . . ?
O3 Cl2 O4A O4' -137.3(10) . . . . ?
O1 Cl2 O4A O4' 100.9(11) . . . . ?
O3' Cl2 O4A O4' -137.3(16) . . . . ?
O4 Cl2 O4A O4' 111.3(14) . . . . ?
O2' Cl2 O4A O4' -62.3(13) . . . . ?
O4' O4A O3' Cl2 54.3(18) . . . . ?
O2 Cl2 O3' O4A -68.7(12) . . . . ?
O3 Cl2 O3' O4A 179.9(13) . . . . ?
O1 Cl2 O3' O4A 96.5(12) . . . . ?
O4 Cl2 O3' O4A 44.0(9) . . . . ?
O2' Cl2 O3' O4A -120.8(11) . . . . ?
O4' Cl2 O3' O4A -30.1(11) . . . . ?
O3' O4A O4' Cl2 -52.7(18) . . . . ?
O2 Cl2 O4' O4A 166.2(14) . . . . ?
O3 Cl2 O4' O4A 66.4(13) . . . . ?
O1 Cl2 O4' O4A -111.7(10) . . . . ?
O3' Cl2 O4' O4A 27.8(11) . . . . ?
O4 Cl2 O4' O4A -43.1(9) . . . . ?
O2' Cl2 O4' O4A 129.7(11) . . . . ?
N4 Cu1 N1 C10 -19.3(5) . . . . ?
N3 Cu1 N1 C10 -10.89(19) . . . . ?
Cl1 Cu1 N1 C10 138.63(18) . . . . ?
S1 Cu1 N1 C10 -98.68(18) . . . . ?
N4 Cu1 N1 C14 148.1(3) . . . . ?
N3 Cu1 N1 C14 156.5(2) . . . . ?
Cl1 Cu1 N1 C14 -54.0(2) . . . . ?
S1 Cu1 N1 C14 68.7(2) . . . . ?
N4 Cu1 N3 C9 -152.32(19) . . . . ?
N1 Cu1 N3 C9 29.84(18) . . . . ?
Cl1 Cu1 N3 C9 -63.6(2) . . . . ?
S1 Cu1 N3 C9 111.44(18) . . . . ?
N4 Cu1 N3 C20 -34.07(18) . . . . ?
N1 Cu1 N3 C20 148.10(19) . . . . ?
Cl1 Cu1 N3 C20 54.6(3) . . . . ?
S1 Cu1 N3 C20 -130.31(18) . . . . ?
N4 Cu1 N3 C8 83.1(2) . . . . ?
N1 Cu1 N3 C8 -94.7(2) . . . . ?
Cl1 Cu1 N3 C8 171.83(16) . . . . ?
S1 Cu1 N3 C8 -13.1(2) . . . . ?
N1 Cu1 N4 C25 -150.8(3) . . . . ?
N3 Cu1 N4 C25 -159.2(2) . . . . ?
Cl1 Cu1 N4 C25 51.1(2) . . . . ?
S1 Cu1 N4 C25 -73.3(2) . . . . ?
N1 Cu1 N4 C21 24.9(5) . . . . ?
N3 Cu1 N4 C21 16.49(18) . . . . ?
Cl1 Cu1 N4 C21 -133.18(18) . . . . ?
S1 Cu1 N4 C21 102.39(18) . . . . ?
C7 S1 C1 C2 -172.5(2) . . . . ?
Cu1 S1 C1 C2 92.5(2) . . . . ?
C7 S1 C1 C6 7.2(3) . . . . ?
Cu1 S1 C1 C6 -87.9(3) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
S1 C1 C2 C3 179.5(2) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
S1 C1 C6 C5 -179.8(2) . . . . ?
C1 S1 C7 C8 -77.2(3) . . . . ?
Cu1 S1 C7 C8 34.5(2) . . . . ?
C9 N3 C8 C7 -79.2(3) . . . . ?
C20 N3 C8 C7 154.6(3) . . . . ?
Cu1 N3 C8 C7 40.5(3) . . . . ?
S1 C7 C8 N3 -55.0(4) . . . . ?
C20 N3 C9 C10 -155.1(3) . . . . ?
C8 N3 C9 C10 81.0(3) . . . . ?
Cu1 N3 C9 C10 -43.5(3) . . . . ?
C14 N1 C10 C11 -0.1(4) . . . . ?
Cu1 N1 C10 C11 168.5(2) . . . . ?
C14 N1 C10 C9 -179.9(3) . . . . ?
Cu1 N1 C10 C9 -11.4(3) . . . . ?
N3 C9 C10 C11 -142.2(3) . . . . ?
N3 C9 C10 N1 37.6(3) . . . . ?
N1 C10 C11 C12 -2.2(5) . . . . ?
C9 C10 C11 C12 177.7(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C15 N2 C14 N1 -178.1(3) . . . . ?
C15 N2 C14 C13 1.6(5) . . . . ?
C10 N1 C14 N2 -177.8(3) . . . . ?
Cu1 N1 C14 N2 15.4(4) . . . . ?
C10 N1 C14 C13 2.4(4) . . . . ?
Cu1 N1 C14 C13 -164.3(2) . . . . ?
C12 C13 C14 N2 177.7(3) . . . . ?
C12 C13 C14 N1 -2.6(5) . . . . ?
C14 N2 C15 C16 -164.6(3) . . . . ?
N2 C15 C16 C17 -56.4(6) . . . . ?
N2 C15 C16 C19 66.3(5) . . . . ?
N2 C15 C16 C18 -175.6(4) . . . . ?
C9 N3 C20 C21 158.3(3) . . . . ?
C8 N3 C20 C21 -75.0(3) . . . . ?
Cu1 N3 C20 C21 45.7(3) . . . . ?
C25 N4 C21 C22 0.9(4) . . . . ?
Cu1 N4 C21 C22 -175.3(2) . . . . ?
C25 N4 C21 C20 -177.6(2) . . . . ?
Cu1 N4 C21 C20 6.2(3) . . . . ?
N3 C20 C21 N4 -36.1(3) . . . . ?
N3 C20 C21 C22 145.4(3) . . . . ?
N4 C21 C22 C23 -2.1(5) . . . . ?
C20 C21 C22 C23 176.3(3) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C26 N5 C25 N4 -179.4(3) . . . . ?
C26 N5 C25 C24 0.7(5) . . . . ?
C21 N4 C25 N5 -179.2(2) . . . . ?
Cu1 N4 C25 N5 -3.8(4) . . . . ?
C21 N4 C25 C24 0.6(4) . . . . ?
Cu1 N4 C25 C24 176.0(2) . . . . ?
C23 C24 C25 N5 179.0(3) . . . . ?
C23 C24 C25 N4 -0.9(5) . . . . ?
C25 N5 C26 C27 102.0(4) . . . . ?
N5 C26 C27 C30 -54.0(4) . . . . ?
N5 C26 C27 C29 -174.2(3) . . . . ?
N5 C26 C27 C28 67.3(4) . . . . ?
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.'
