#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/24/7052482.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_7052482
loop_
_publ_author_name
'Congreve, Aileen'
'Kataky, Ritu'
'Knell, Mark'
'Parker, David'
'Puschmann, Horst'
'Senanayake, Kanthi'
'Wylie, Lisa'
_publ_section_title
;
 Examination of cobalt, nickel, copper and zinc(ii) complex geometry
 and binding affinity in aqueous media using simple pyridylsulfonamide
 ligands
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              98
_journal_page_last               106
_journal_paper_doi               10.1039/b206279h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C28 H31 Cu N4 O4.5 S2'
_chemical_formula_weight         623.23
_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
_cell_angle_beta                 102.051(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.6725(9)
_cell_length_b                   14.5387(4)
_cell_length_c                   14.9797(5)
_cell_measurement_reflns_used    8745
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.5323
_cell_measurement_theta_min      2.4155
_cell_volume                     5680.9(3)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       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  0.1503
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54427
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent_light_brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11165
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0732
_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)+(0.0528P)²+31.6809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                6571
_reflns_number_total             11165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           CuL4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_original_formula_sum        'C28 H31 Cu N4 O4.50 S2'
_cod_database_code               7052482
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
C161 C 0.3691(3) 0.7519(4) 0.1766(4) 0.0194(14) Uani 1 1 d . . .
Cu1 Cu 0.44701(3) 0.51430(5) 0.24455(5) 0.01491(19) Uani 1 1 d . . .
Cu2 Cu 0.06297(3) 0.98161(5) 0.27088(5) 0.01478(19) Uani 1 1 d . . .
S21 S 0.35275(6) 0.42225(11) 0.13792(11) 0.0176(3) Uani 1 1 d . . .
S11 S 0.43506(6) 0.72438(11) 0.19529(11) 0.0171(3) Uani 1 1 d . . .
S31 S 0.07926(6) 0.77324(11) 0.31852(11) 0.0175(3) Uani 1 1 d . . .
S41 S 0.14654(6) 1.12683(11) 0.35599(11) 0.0176(3) Uani 1 1 d . . .
O21 O 0.33314(17) 0.4589(3) 0.2139(3) 0.0251(11) Uani 1 1 d . . .
O12 O 0.44408(18) 0.6867(3) 0.1107(3) 0.0223(10) Uani 1 1 d . . .
O11 O 0.46257(17) 0.8069(3) 0.2286(3) 0.0202(10) Uani 1 1 d . . .
O22 O 0.33925(17) 0.4708(3) 0.0514(3) 0.0240(10) Uani 1 1 d . . .
O32 O 0.07238(18) 0.8114(3) 0.4042(3) 0.0245(11) Uani 1 1 d . . .
O42 O 0.17606(17) 1.0633(3) 0.3130(3) 0.0250(11) Uani 1 1 d . . .
O31 O 0.05054(17) 0.6914(3) 0.2856(3) 0.0230(10) Uani 1 1 d . . .
O41 O 0.14538(17) 1.2222(3) 0.3267(3) 0.0234(11) Uani 1 1 d . . .
O1W O 0.2864(2) 0.4729(4) 0.8618(4) 0.0373(13) Uiso 1 1 d D . .
N21 N 0.50147(19) 0.4943(3) 0.1710(3) 0.0136(11) Uani 1 1 d . . .
N11 N 0.43618(18) 0.5042(3) 0.3769(3) 0.0128(11) Uani 1 1 d . . .
N12 N 0.4446(2) 0.6439(4) 0.2679(4) 0.0179(12) Uani 1 1 d . . .
N22 N 0.4126(2) 0.4124(4) 0.1729(3) 0.0157(11) Uani 1 1 d . . .
N31 N 0.06762(18) 0.9943(3) 0.1354(3) 0.0150(11) Uani 1 1 d . . .
N42 N 0.09094(19) 1.0829(4) 0.3473(4) 0.0176(12) Uani 1 1 d . . .
N41 N 0.00087(19) 1.0033(3) 0.3299(3) 0.0141(11) Uani 1 1 d . . .
N32 N 0.0698(2) 0.8537(3) 0.2455(4) 0.0171(12) Uani 1 1 d . . .
C211 C 0.5592(3) 0.6166(5) 0.2466(5) 0.0235(15) Uani 1 1 d . . .
H21B H 0.5313 0.6239 0.2774 0.035 Uiso 1 1 calc R . .
H21C H 0.5639 0.6725 0.2153 0.035 Uiso 1 1 calc R . .
H21D H 0.5900 0.6025 0.2904 0.035 Uiso 1 1 calc R . .
C12 C 0.4187(3) 0.4341(5) 0.5116(5) 0.0232(15) Uani 1 1 d . . .
H12B H 0.4136 0.3810 0.5430 0.028 Uiso 1 1 calc R . .
C2X C 0.5238(2) 0.3994(4) 0.0545(5) 0.0189(14) Uani 1 1 d . . .
H24A H 0.5148 0.3525 0.0120 0.023 Uiso 1 1 calc R . .
C16 C 0.4439(3) 0.6702(4) 0.3624(4) 0.0197(14) Uani 1 1 d . . .
H16A H 0.4171 0.7153 0.3624 0.024 Uiso 1 1 calc R . .
H16B H 0.4764 0.6981 0.3904 0.024 Uiso 1 1 calc R . .
C25 C 0.4912(2) 0.4244(4) 0.1106(4) 0.0172(14) Uani 1 1 d . . .
C15 C 0.4346(2) 0.5877(4) 0.4167(4) 0.0171(14) Uani 1 1 d . . .
C26 C 0.4416(2) 0.3744(5) 0.1073(5) 0.0202(14) Uani 1 1 d . . .
H26A H 0.4208 0.3785 0.0461 0.024 Uiso 1 1 calc R . .
H26B H 0.4487 0.3099 0.1208 0.024 Uiso 1 1 calc R . .
C13 C 0.4163(3) 0.5201(5) 0.5518(5) 0.0301(17) Uani 1 1 d . . .
H13A H 0.4087 0.5254 0.6095 0.036 Uiso 1 1 calc R . .
C262 C 0.3205(2) 0.2510(5) 0.1852(5) 0.0226(15) Uani 1 1 d . . .
H26C H 0.3298 0.2699 0.2457 0.027 Uiso 1 1 calc R . .
C21 C 0.5473(2) 0.5390(4) 0.1784(4) 0.0177(14) Uani 1 1 d . . .
C14 C 0.4254(3) 0.5979(5) 0.5031(5) 0.0222(15) Uani 1 1 d . . .
H14A H 0.4253 0.6561 0.5288 0.027 Uiso 1 1 calc R . .
C11 C 0.4289(2) 0.4279(4) 0.4245(4) 0.0179(14) Uani 1 1 d . . .
C261 C 0.3278(2) 0.3093(4) 0.1146(4) 0.0179(14) Uani 1 1 d . . .
C24 C 0.5820(2) 0.5147(5) 0.1254(5) 0.0229(15) Uani 1 1 d . . .
H24B H 0.6132 0.5453 0.1323 0.027 Uiso 1 1 calc R . .
C166 C 0.3329(3) 0.6940(5) 0.1250(5) 0.0247(16) Uani 1 1 d . . .
H16C H 0.3435 0.6409 0.0997 0.030 Uiso 1 1 calc R . .
C165 C 0.2818(3) 0.7145(5) 0.1112(5) 0.0284(17) Uani 1 1 d . . .
H16D H 0.2581 0.6750 0.0762 0.034 Uiso 1 1 calc R . .
C111 C 0.4349(3) 0.3356(4) 0.3827(5) 0.0219(15) Uani 1 1 d . . .
H11B H 0.4417 0.3440 0.3228 0.033 Uiso 1 1 calc R . .
H11C H 0.4038 0.3008 0.3783 0.033 Uiso 1 1 calc R . .
H11D H 0.4628 0.3030 0.4202 0.033 Uiso 1 1 calc R . .
C266 C 0.3150(3) 0.2783(5) 0.0246(5) 0.0326(18) Uani 1 1 d . . .
H26D H 0.3202 0.3163 -0.0227 0.039 Uiso 1 1 calc R . .
C162 C 0.3520(3) 0.8314(5) 0.2148(5) 0.0249(16) Uani 1 1 d . . .
H16E H 0.3756 0.8713 0.2494 0.030 Uiso 1 1 calc R . .
C23 C 0.5699(3) 0.4447(4) 0.0622(5) 0.0215(15) Uani 1 1 d . . .
H23A H 0.5925 0.4283 0.0253 0.026 Uiso 1 1 calc R . .
C163 C 0.3008(3) 0.8499(5) 0.2012(5) 0.0289(17) Uani 1 1 d . . .
H16F H 0.2900 0.9020 0.2279 0.035 Uiso 1 1 calc R . .
C164 C 0.2645(3) 0.7932(6) 0.1486(5) 0.0351(19) Uani 1 1 d . . .
C265 C 0.2947(3) 0.1910(5) 0.0052(6) 0.045(2) Uani 1 1 d . . .
H26E H 0.2870 0.1706 -0.0549 0.054 Uiso 1 1 calc R . .
C263 C 0.2993(3) 0.1645(5) 0.1633(6) 0.037(2) Uani 1 1 d . . .
H26F H 0.2941 0.1260 0.2101 0.044 Uiso 1 1 calc R . .
C264 C 0.2856(3) 0.1338(5) 0.0738(7) 0.044(2) Uani 1 1 d . . .
C46 C 0.0543(2) 1.1354(4) 0.3861(5) 0.0179(14) Uani 1 1 d . . .
H46A H 0.0445 1.1906 0.3503 0.021 Uiso 1 1 calc R . .
H46B H 0.0697 1.1536 0.4480 0.021 Uiso 1 1 calc R . .
C45 C 0.0078(2) 1.0773(4) 0.3861(4) 0.0176(14) Uani 1 1 d . . .
C34 C 0.0752(3) 0.9041(5) 0.0048(5) 0.0253(16) Uani 1 1 d . . .
H34A H 0.0778 0.8465 -0.0208 0.030 Uiso 1 1 calc R . .
C361 C 0.1449(3) 0.7419(5) 0.3323(4) 0.0213(15) Uani 1 1 d . . .
C44 C -0.0270(2) 1.1006(4) 0.4393(4) 0.0181(14) Uani 1 1 d . . .
H44A H -0.0211 1.1512 0.4782 0.022 Uiso 1 1 calc R . .
C42 C -0.0786(2) 0.9733(5) 0.3736(4) 0.0211(14) Uani 1 1 d . . .
H42B H -0.1081 0.9376 0.3678 0.025 Uiso 1 1 calc R . .
C36 C 0.0692(3) 0.8273(4) 0.1519(4) 0.0193(14) Uani 1 1 d . . .
H36A H 0.0380 0.7934 0.1274 0.023 Uiso 1 1 calc R . .
H36B H 0.0982 0.7878 0.1500 0.023 Uiso 1 1 calc R . .
C463 C 0.2119(2) 1.0504(5) 0.6136(5) 0.0226(15) Uani 1 1 d . . .
H46C H 0.2268 0.9975 0.6427 0.027 Uiso 1 1 calc R . .
C35 C 0.0717(2) 0.9121(4) 0.0950(4) 0.0166(14) Uani 1 1 d . . .
C311 C 0.0589(3) 1.1624(4) 0.1285(5) 0.0195(14) Uani 1 1 d . . .
H31B H 0.0568 1.1515 0.1908 0.029 Uiso 1 1 calc R . .
H31C H 0.0277 1.1907 0.0967 0.029 Uiso 1 1 calc R . .
H31D H 0.0873 1.2024 0.1268 0.029 Uiso 1 1 calc R . .
C32 C 0.0706(3) 1.0675(5) -0.0060(5) 0.0238(16) Uani 1 1 d . . .
H32B H 0.0707 1.1212 -0.0397 0.029 Uiso 1 1 calc R . .
C43 C -0.0707(2) 1.0474(5) 0.4335(5) 0.0219(15) Uani 1 1 d . . .
H43A H -0.0943 1.0611 0.4692 0.026 Uiso 1 1 calc R . .
C465 C 0.1870(2) 1.2077(5) 0.6199(5) 0.0235(15) Uani 1 1 d . . .
H46D H 0.1843 1.2609 0.6531 0.028 Uiso 1 1 calc R . .
C464 C 0.2081(2) 1.1274(5) 0.6651(5) 0.0231(15) Uani 1 1 d . . .
C466 C 0.1700(2) 1.2077(5) 0.5256(5) 0.0223(15) Uani 1 1 d . . .
H46E H 0.1567 1.2613 0.4958 0.027 Uiso 1 1 calc R . .
C41 C -0.0419(2) 0.9528(4) 0.3222(4) 0.0171(14) Uani 1 1 d . . .
C31 C 0.0664(2) 1.0726(5) 0.0834(5) 0.0203(15) Uani 1 1 d . . .
C411 C -0.0496(3) 0.8727(4) 0.2573(5) 0.0199(14) Uani 1 1 d . . .
H41B H -0.0209 0.8681 0.2282 0.030 Uiso 1 1 calc R . .
H41C H -0.0804 0.8817 0.2119 0.030 Uiso 1 1 calc R . .
H41D H -0.0524 0.8171 0.2905 0.030 Uiso 1 1 calc R . .
C362 C 0.1826(3) 0.8092(5) 0.3599(5) 0.0282(17) Uani 1 1 d . . .
H36C H 0.1733 0.8696 0.3690 0.034 Uiso 1 1 calc R . .
C363 C 0.2335(3) 0.7853(6) 0.3734(5) 0.038(2) Uani 1 1 d . . .
H36D H 0.2584 0.8303 0.3906 0.045 Uiso 1 1 calc R . .
C364 C 0.2486(3) 0.6948(7) 0.3621(5) 0.040(2) Uani 1 1 d . . .
C365 C 0.2109(3) 0.6311(6) 0.3321(6) 0.042(2) Uani 1 1 d . . .
H36E H 0.2204 0.5712 0.3213 0.051 Uiso 1 1 calc R . .
C461 C 0.1728(2) 1.1276(4) 0.4754(5) 0.0196(14) Uani 1 1 d . . .
C366 C 0.1592(3) 0.6523(5) 0.3171(5) 0.0297(17) Uani 1 1 d . . .
H36F H 0.1346 0.6074 0.2974 0.036 Uiso 1 1 calc R . .
C33 C 0.0748(3) 0.9828(5) -0.0468(5) 0.0296(17) Uani 1 1 d . . .
H33A H 0.0773 0.9792 -0.1077 0.036 Uiso 1 1 calc R . .
C462 C 0.1944(2) 1.0488(4) 0.5197(5) 0.0192(14) Uani 1 1 d . . .
H46F H 0.1970 0.9954 0.4868 0.023 Uiso 1 1 calc R . .
C47 C 0.2260(3) 1.1277(6) 0.7664(5) 0.0317(18) Uani 1 1 d . . .
H47A H 0.2392 1.0681 0.7863 0.047 Uiso 1 1 calc R . .
H47B H 0.1977 1.1421 0.7945 0.047 Uiso 1 1 calc R . .
H47C H 0.2524 1.1730 0.7834 0.047 Uiso 1 1 calc R . .
C27 C 0.2599(5) 0.0411(6) 0.0512(8) 0.083(4) Uani 1 1 d . . .
H27A H 0.2563 0.0110 0.1066 0.124 Uiso 1 1 calc R . .
H27B H 0.2805 0.0037 0.0200 0.124 Uiso 1 1 calc R . .
H27C H 0.2266 0.0499 0.0128 0.124 Uiso 1 1 calc R . .
C17 C 0.2083(3) 0.8149(6) 0.1306(6) 0.043(2) Uiso 1 1 d . . .
H17A H 0.1895 0.7675 0.0932 0.064 Uiso 1 1 calc R . .
H17B H 0.2022 0.8729 0.0995 0.064 Uiso 1 1 calc R . .
H17C H 0.1971 0.8182 0.1874 0.064 Uiso 1 1 calc R . .
C37 C 0.3045(4) 0.6698(7) 0.3767(7) 0.057(3) Uiso 1 1 d . . .
H37A H 0.3250 0.7229 0.3975 0.085 Uiso 1 1 calc R . .
H37B H 0.3121 0.6487 0.3202 0.085 Uiso 1 1 calc R . .
H37C H 0.3120 0.6219 0.4216 0.085 Uiso 1 1 calc R . .
H1WA H 0.289(2) 0.424(2) 0.837(4) 0.004(15) Uiso 1 1 d D . .
H1WB H 0.2541(12) 0.463(8) 0.845(8) 0.09(4) Uiso 1 1 d 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'
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
C166 C161 C162 118.6(6) . . ?
C166 C161 S11 120.3(5) . . ?
C162 C161 S11 121.1(5) . . ?
N12 Cu1 N22 145.0(2) . . ?
N12 Cu1 N21 107.2(2) . . ?
N22 Cu1 N21 84.2(2) . . ?
N12 Cu1 N11 83.0(2) . . ?
N22 Cu1 N11 109.3(2) . . ?
N21 Cu1 N11 140.66(19) . . ?
N32 Cu2 N42 145.4(2) . . ?
N32 Cu2 N41 110.6(2) . . ?
N42 Cu2 N41 82.7(2) . . ?
N32 Cu2 N31 82.2(2) . . ?
N42 Cu2 N31 115.0(2) . . ?
N41 Cu2 N31 128.82(19) . . ?
O21 S21 O22 117.3(3) . . ?
O21 S21 N22 106.2(3) . . ?
O22 S21 N22 112.7(3) . . ?
O21 S21 C261 108.2(3) . . ?
O22 S21 C261 105.1(3) . . ?
N22 S21 C261 107.0(3) . . ?
O11 S11 O12 117.0(3) . . ?
O11 S11 N12 112.3(3) . . ?
O12 S11 N12 106.9(3) . . ?
O11 S11 C161 106.5(3) . . ?
O12 S11 C161 106.8(3) . . ?
N12 S11 C161 106.8(3) . . ?
O32 S31 O31 117.5(3) . . ?
O32 S31 N32 107.3(3) . . ?
O31 S31 N32 112.1(3) . . ?
O32 S31 C361 107.4(3) . . ?
O31 S31 C361 105.5(3) . . ?
N32 S31 C361 106.3(3) . . ?
O42 S41 O41 117.0(3) . . ?
O42 S41 N42 106.9(3) . . ?
O41 S41 N42 113.4(3) . . ?
O42 S41 C461 108.3(3) . . ?
O41 S41 C461 106.0(3) . . ?
N42 S41 C461 104.4(3) . . ?
C25 N21 C21 117.8(5) . . ?
C25 N21 Cu1 113.9(4) . . ?
C21 N21 Cu1 128.3(4) . . ?
C11 N11 C15 118.7(5) . . ?
C11 N11 Cu1 128.9(4) . . ?
C15 N11 Cu1 112.4(4) . . ?
C16 N12 S11 115.9(4) . . ?
C16 N12 Cu1 116.0(4) . . ?
S11 N12 Cu1 127.4(3) . . ?
C26 N22 S21 116.5(4) . . ?
C26 N22 Cu1 113.5(4) . . ?
S21 N22 Cu1 116.2(3) . . ?
C35 N31 C31 118.2(6) . . ?
C35 N31 Cu2 112.8(4) . . ?
C31 N31 Cu2 129.0(4) . . ?
C46 N42 S41 116.7(4) . . ?
C46 N42 Cu2 115.6(4) . . ?
S41 N42 Cu2 126.5(3) . . ?
C41 N41 C45 119.4(5) . . ?
C41 N41 Cu2 128.8(4) . . ?
C45 N41 Cu2 111.7(4) . . ?
C36 N32 S31 116.1(4) . . ?
C36 N32 Cu2 117.8(4) . . ?
S31 N32 Cu2 126.0(3) . . ?
C11 C12 C13 120.0(6) . . ?
C23 C2X C25 119.3(6) . . ?
N12 C16 C15 110.5(5) . . ?
N21 C25 C2X 122.7(6) . . ?
N21 C25 C26 116.2(6) . . ?
C2X C25 C26 121.1(6) . . ?
N11 C15 C14 122.6(6) . . ?
N11 C15 C16 117.0(6) . . ?
C14 C15 C16 120.4(6) . . ?
N22 C26 C25 112.1(5) . . ?
C14 C13 C12 118.1(6) . . ?
C263 C262 C261 118.9(7) . . ?
N21 C21 C24 121.7(6) . . ?
N21 C21 C211 117.9(6) . . ?
C24 C21 C211 120.4(6) . . ?
C15 C14 C13 119.4(6) . . ?
N11 C11 C12 121.3(6) . . ?
N11 C11 C111 118.1(6) . . ?
C12 C11 C111 120.5(6) . . ?
C266 C261 C262 119.3(6) . . ?
C266 C261 S21 119.6(5) . . ?
C262 C261 S21 121.1(5) . . ?
C23 C24 C21 119.5(6) . . ?
C165 C166 C161 120.5(7) . . ?
C166 C165 C164 121.4(7) . . ?
C265 C266 C261 120.3(7) . . ?
C163 C162 C161 119.9(7) . . ?
C2X C23 C24 119.1(6) . . ?
C162 C163 C164 121.8(7) . . ?
C163 C164 C165 117.7(7) . . ?
C163 C164 C17 122.1(8) . . ?
C165 C164 C17 120.2(7) . . ?
C264 C265 C266 121.1(8) . . ?
C264 C263 C262 122.1(7) . . ?
C265 C264 C263 118.3(7) . . ?
C265 C264 C27 120.6(9) . . ?
C263 C264 C27 121.1(9) . . ?
N42 C46 C45 109.2(5) . . ?
N41 C45 C44 122.0(6) . . ?
N41 C45 C46 116.9(6) . . ?
C44 C45 C46 121.0(6) . . ?
C35 C34 C33 119.0(6) . . ?
C366 C361 C362 119.8(6) . . ?
C366 C361 S31 121.3(5) . . ?
C362 C361 S31 118.9(5) . . ?
C45 C44 C43 118.8(6) . . ?
C43 C42 C41 119.4(6) . . ?
N32 C36 C35 109.7(5) . . ?
C464 C463 C462 122.3(6) . . ?
N31 C35 C34 122.8(6) . . ?
N31 C35 C36 116.8(6) . . ?
C34 C35 C36 120.3(6) . . ?
C31 C32 C33 120.7(6) . . ?
C44 C43 C42 119.1(6) . . ?
C466 C465 C464 120.2(6) . . ?
C463 C464 C465 118.3(6) . . ?
C463 C464 C47 121.8(7) . . ?
C465 C464 C47 119.9(6) . . ?
C465 C466 C461 120.2(6) . . ?
N41 C41 C42 121.2(6) . . ?
N41 C41 C411 118.5(6) . . ?
C42 C41 C411 120.3(6) . . ?
C32 C31 N31 120.7(6) . . ?
C32 C31 C311 122.2(6) . . ?
N31 C31 C311 117.0(6) . . ?
C363 C362 C361 119.5(7) . . ?
C362 C363 C364 121.5(7) . . ?
C365 C364 C363 117.6(7) . . ?
C365 C364 C37 121.5(9) . . ?
C363 C364 C37 120.8(8) . . ?
C364 C365 C366 122.7(8) . . ?
C462 C461 C466 119.7(6) . . ?
C462 C461 S41 120.8(5) . . ?
C466 C461 S41 119.5(5) . . ?
C365 C366 C361 118.8(7) . . ?
C34 C33 C32 118.6(6) . . ?
C463 C462 C461 119.3(6) . . ?
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
C161 C166 1.388(9) . ?
C161 C162 1.407(9) . ?
C161 S11 1.770(7) . ?
Cu1 N12 1.920(5) . ?
Cu1 N22 1.944(5) . ?
Cu1 N21 2.019(5) . ?
Cu1 N11 2.067(5) . ?
Cu2 N32 1.914(5) . ?
Cu2 N42 1.918(5) . ?
Cu2 N41 2.058(5) . ?
Cu2 N31 2.067(5) . ?
S21 O21 1.450(5) . ?
S21 O22 1.454(5) . ?
S21 N22 1.579(5) . ?
S21 C261 1.778(6) . ?
S11 O11 1.440(4) . ?
S11 O12 1.446(5) . ?
S11 N12 1.582(5) . ?
S31 O32 1.445(5) . ?
S31 O31 1.446(5) . ?
S31 N32 1.585(5) . ?
S31 C361 1.778(7) . ?
S41 O42 1.450(5) . ?
S41 O41 1.453(5) . ?
S41 N42 1.595(5) . ?
S41 C461 1.780(7) . ?
N21 C25 1.350(8) . ?
N21 C21 1.368(8) . ?
N11 C11 1.355(8) . ?
N11 C15 1.357(8) . ?
N12 C16 1.470(8) . ?
N22 C26 1.480(8) . ?
N31 C35 1.353(8) . ?
N31 C31 1.376(8) . ?
N42 C46 1.453(8) . ?
N41 C41 1.342(8) . ?
N41 C45 1.355(8) . ?
N32 C36 1.451(8) . ?
C211 C21 1.510(9) . ?
C12 C11 1.389(9) . ?
C12 C13 1.396(10) . ?
C2X C23 1.378(9) . ?
C2X C25 1.379(9) . ?
C16 C15 1.499(9) . ?
C25 C26 1.500(9) . ?
C15 C14 1.375(9) . ?
C13 C14 1.395(10) . ?
C262 C263 1.390(10) . ?
C262 C261 1.400(9) . ?
C21 C24 1.386(9) . ?
C11 C111 1.504(9) . ?
C261 C266 1.396(10) . ?
C24 C23 1.382(10) . ?
C166 C165 1.367(10) . ?
C165 C164 1.394(11) . ?
C266 C265 1.386(10) . ?
C162 C163 1.364(10) . ?
C163 C164 1.386(11) . ?
C164 C17 1.501(11) . ?
C265 C264 1.382(12) . ?
C263 C264 1.387(12) . ?
C264 C27 1.519(11) . ?
C46 C45 1.501(9) . ?
C45 C44 1.386(9) . ?
C34 C35 1.378(10) . ?
C34 C33 1.381(10) . ?
C361 C366 1.390(10) . ?
C361 C362 1.403(9) . ?
C44 C43 1.386(9) . ?
C42 C43 1.390(9) . ?
C42 C41 1.398(9) . ?
C36 C35 1.509(9) . ?
C463 C464 1.377(10) . ?
C463 C462 1.386(9) . ?
C311 C31 1.502(9) . ?
C32 C31 1.370(10) . ?
C32 C33 1.389(10) . ?
C465 C466 1.390(9) . ?
C465 C464 1.407(10) . ?
C464 C47 1.492(10) . ?
C466 C461 1.396(9) . ?
C41 C411 1.503(9) . ?
C362 C363 1.374(11) . ?
C363 C364 1.398(12) . ?
C364 C365 1.373(12) . ?
C364 C37 1.504(12) . ?
C365 C366 1.384(11) . ?
C461 C462 1.388(9) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-04-22T19:20:00+03:00
'Updated bibliographic information.'
