#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:40:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712101.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_7712101
loop_
_publ_author_name
'Wang, Baoru'
'Liu, Peng'
'Hu, Yixiao'
'Zhao, Haili'
'Zheng, Liyan'
'Cao, Qiue'
_publ_section_title
;
 A Cu(II) MOF with laccase-like activity for colorimetric detection of
 2,4-dichlorophenol and p-nitrophenol.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2309
_journal_page_last               2316
_journal_paper_doi               10.1039/d2dt03268f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C11 H13 Cu N O7 S'
_chemical_formula_weight         366.82
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.733(7)
_cell_length_b                   18.733(7)
_cell_length_c                   28.218(8)
_cell_measurement_reflns_used    630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.014
_cell_measurement_theta_min      2.893
_cell_volume                     8576(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             3366
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1421P)²+108.8061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1839
_reflns_number_total             2428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03268f3.cif
_cod_data_source_block           20211125wang_wwwz1855_zcs_0m
_cod_depositor_comments          'Adding full bibliography for 7712101.cif.'
_cod_original_cell_volume        8576(7)
_cod_database_code               7712101
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52285(2) 0.04570(5) 0.03838(3) 0.0176(3) Uani 1 2 d S TU P . .
S1 S 0.76141(15) -0.11929(8) 0.17913(8) 0.0443(6) Uani 1 2 d S TU P . .
O1 O 0.5574(2) -0.0327(2) 0.05778(12) 0.0250(8) Uani 1 1 d . U . . .
O2 O 0.5161(2) -0.1122(2) -0.00710(14) 0.0282(8) Uani 1 1 d . U . . .
O5 O 0.7802(4) -0.10992(18) 0.2290(2) 0.0342(11) Uani 1 2 d S TU P A .
O3 O 0.7770(8) -0.0298(8) 0.1625(5) 0.064(3) Uani 0.5 1 d . U P A -1
C2 C 0.5702(3) -0.1507(3) 0.05693(18) 0.0228(10) Uani 1 1 d . U . . .
C3 C 0.5523(5) -0.2238(2) 0.0350(3) 0.0249(12) Uani 1 2 d S TU P . .
H3 H 0.527983 -0.236009 0.005189 0.030 Uiso 1 2 calc R U P . .
C5 C 0.6209(5) -0.1896(2) 0.1249(3) 0.0258(12) Uani 1 2 d S TU P . .
C1 C 0.5468(3) -0.0939(3) 0.03406(18) 0.0217(9) Uani 1 1 d . U . . .
C4 C 0.6042(3) -0.1341(3) 0.10194(18) 0.0248(10) Uani 1 1 d . U . . .
H4 H 0.615906 -0.085250 0.116950 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6534(5) -0.1733(3) 0.1742(3) 0.0310(13) Uani 1 2 d S TU P A .
H6A H 0.632129 -0.225689 0.190441 0.037 Uiso 0.5 1 calc R U P . .
H6B H 0.632129 -0.142182 0.190441 0.037 Uiso 0.5 1 calc R U P . .
C10 C 1.037(4) 0.000(4) 0.2281(6) 0.066(9) Uani 0.1 1 d D U P B -1
H10A H 1.072010 0.046050 0.208176 0.099 Uiso 0.1 1 d R U P B -1
H10B H 0.993760 -0.042150 0.209476 0.099 Uiso 0.1 1 d R U P B -1
H10C H 1.069330 -0.021440 0.242176 0.099 Uiso 0.1 1 d R U P B -1
C9 C 1.008900 0.001821 0.314540 0.073(8) Uani 0.1 1 d DS U P B -1
H9A H 1.040080 -0.026150 0.314800 0.109 Uiso 0.1 1 d R U P B -1
H9B H 0.955010 -0.033750 0.327380 0.109 Uiso 0.1 1 d R U P B -1
H9C H 1.036640 0.050940 0.333390 0.109 Uiso 0.1 1 d R U P B -1
O4 O 0.7965(6) -0.1520(7) 0.1512(4) 0.046(2) Uani 0.5 1 d . U P A -1
N2 N 1.003(4) 0.026(3) 0.2662(5) 0.065(7) Uani 0.1 1 d D U P B -1
H2A H 0.949528 0.006319 0.259892 0.078 Uiso 0.1 1 calc R U P B -1
H2B H 1.027097 0.080656 0.265409 0.078 Uiso 0.1 1 calc R U P B -1
N5 N 0.9229(14) 0.080210 0.1558(8) 0.033(4) Uani 0.125 1 d DS U P C -5
H5A H 0.970838 0.124114 0.163609 0.039 Uiso 0.125 1 calc R U P C -5
H5B H 0.918767 0.037930 0.172477 0.039 Uiso 0.125 1 calc R U P C -5
C15 C 0.927480 0.063(2) 0.1064(9) 0.042(6) Uani 0.125 1 d DS U P C -5
H15A H 0.878166 0.013386 0.097503 0.064 Uiso 0.125 1 calc R U P C -5
H15B H 0.974360 0.056089 0.101380 0.064 Uiso 0.125 1 calc R U P C -5
H15C H 0.932952 0.108041 0.087480 0.064 Uiso 0.125 1 calc R U P C -5
C16 C 0.858(3) 0.095(4) 0.1720(15) 0.061(9) Uani 0.125 1 d D U P C -5
H16A H 0.845536 0.122772 0.147334 0.091 Uiso 0.125 1 d R U P C -5
H16B H 0.877836 0.130292 0.199374 0.091 Uiso 0.125 1 d R U P C -5
H16C H 0.808896 0.044852 0.180144 0.091 Uiso 0.125 1 d R U P C -5
C13 C 1.110(2) 0.062(3) 0.1173(14) 0.041(4) Uani 0.125 1 d D U P D -3
H13A H 1.119783 0.039931 0.088958 0.062 Uiso 0.125 1 d R U P D -3
H13B H 1.107173 0.028751 0.143928 0.062 Uiso 0.125 1 d R U P D -3
H13C H 1.153303 0.117471 0.121958 0.062 Uiso 0.125 1 d R U P D -3
N4 N 1.029(2) 0.0541(17) 0.1113(11) 0.041(4) Uani 0.125 1 d D U P D -3
H4A H 0.996813 0.005299 0.097963 0.049 Uiso 0.125 1 calc R U P D -3
H4B H 1.009309 0.052529 0.140094 0.049 Uiso 0.125 1 calc R U P D -3
C14 C 1.021(3) 0.115(3) 0.0842(18) 0.047(6) Uani 0.125 1 d D U P D -3
H14A H 1.017946 0.092942 0.053095 0.070 Uiso 0.125 1 d R U P D -3
H14B H 1.067695 0.169342 0.086245 0.070 Uiso 0.125 1 d R U P D -3
H14C H 0.971446 0.117102 0.090295 0.070 Uiso 0.125 1 d R U P D -3
C7 C 0.909(8) 0.085(8) 0.2337(19) 0.054(9) Uani 0.1 1 d D U P E -4
H7A H 0.940740 0.140096 0.221687 0.080 Uiso 0.1 1 d R U P E -4
H7B H 0.877480 0.084456 0.260557 0.080 Uiso 0.1 1 d R U P E -4
H7C H 0.872880 0.049516 0.209447 0.080 Uiso 0.1 1 d R U P E -4
N1 N 0.961(4) 0.051(5) 0.2476(18) 0.062(7) Uani 0.1 1 d D U P E -4
H1A H 1.009816 0.093707 0.255798 0.075 Uiso 0.1 1 calc R U P E -4
H1B H 0.969054 0.028695 0.222003 0.075 Uiso 0.1 1 calc R U P E -4
C8 C 0.935(5) -0.009(4) 0.285(2) 0.069(8) Uani 0.1 1 d D U P E -4
H8A H 0.923055 -0.060894 0.272739 0.104 Uiso 0.1 1 calc R U P E -4
H8B H 0.885807 -0.014085 0.299959 0.104 Uiso 0.1 1 calc R U P E -4
H8C H 0.977591 0.009208 0.308722 0.104 Uiso 0.1 1 calc R U P E -4
C12 C 0.974568 0.025550 0.090900 0.047(6) Uani 0.05 1 d DS U P F -2
H12A H 0.975370 0.068830 0.072260 0.071 Uiso 0.05 1 d R U P F -2
H12B H 0.930490 -0.026730 0.080270 0.071 Uiso 0.05 1 d R U P F -2
H12C H 1.026110 0.026710 0.087390 0.071 Uiso 0.05 1 d R U P F -2
C11 C 1.019(5) 0.025(5) 0.1744(8) 0.051(7) Uani 0.05 1 d D U P F -2
H11A H 0.994388 0.023174 0.204684 0.076 Uiso 0.05 1 d R U P F -2
H11B H 1.077428 0.051484 0.177654 0.076 Uiso 0.05 1 d R U P F -2
H11C H 0.997778 -0.030236 0.162944 0.076 Uiso 0.05 1 d R U P F -2
N3 N 0.976068 0.050060 0.141090 0.041(5) Uani 0.05 1 d D U P F -2
H3A H 0.999655 0.104713 0.142237 0.049 Uiso 0.05 1 calc R U P F -2
H3B H 0.924240 0.029245 0.150860 0.049 Uiso 0.05 1 calc R U P F -2
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'
Cu Cu 0.3201 1.2651 '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'
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
O2 Cu1 O2 88.3(2) 6 19_655 ?
O2 Cu1 O1 168.58(16) 6 24_655 ?
O2 Cu1 O1 89.80(16) 19_655 24_655 ?
O2 Cu1 O1 89.80(16) 6 . ?
O2 Cu1 O1 168.58(16) 19_655 . ?
O1 Cu1 O1 89.8(2) 24_655 . ?
O2 Cu1 O5 96.23(16) 6 27_445 ?
O2 Cu1 O5 96.23(16) 19_655 27_445 ?
O1 Cu1 O5 95.17(15) 24_655 27_445 ?
O1 Cu1 O5 95.17(15) . 27_445 ?
O2 Cu1 Cu1 86.49(12) 6 19_655 ?
O2 Cu1 Cu1 86.49(12) 19_655 19_655 ?
O1 Cu1 Cu1 82.15(11) 24_655 19_655 ?
O1 Cu1 Cu1 82.15(11) . 19_655 ?
O5 Cu1 Cu1 176.19(16) 27_445 19_655 ?
O4 S1 O5 118.7(5) . . ?
O4 S1 O3 115.0(8) . . ?
O5 S1 O3 104.5(5) . . ?
O4 S1 C6 111.9(5) . . ?
O5 S1 C6 106.7(4) . . ?
O3 S1 C6 97.6(5) . . ?
C1 O1 Cu1 125.2(3) . . ?
C1 O2 Cu1 120.6(3) . 19_655 ?
S1 O5 Cu1 137.2(4) . 26 ?
C3 C2 C4 119.2(5) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C2 C1 120.4(5) . . ?
C2 C3 C2 120.9(7) . 23_545 ?
C2 C3 H3 119.6 . . ?
C2 C3 H3 119.6 23_545 . ?
C4 C5 C4 119.1(7) 23_545 . ?
C4 C5 C6 120.4(4) 23_545 . ?
C4 C5 C6 120.4(4) . . ?
O1 C1 O2 125.4(5) . . ?
O1 C1 C2 117.0(4) . . ?
O2 C1 C2 117.5(4) . . ?
C2 C4 C5 120.8(5) . . ?
C2 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C6 S1 115.3(6) . . ?
C5 C6 H6A 108.4 . . ?
S1 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
S1 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
N2 C10 H10A 110.4 . . ?
N2 C10 H10B 110.0 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 108.0 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
N2 C9 H9A 109.9 . . ?
N2 C9 H9B 110.4 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 108.1 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 N2 C9 117.9(12) . . ?
C10 N2 H2A 107.8 . . ?
C9 N2 H2A 107.8 . . ?
C10 N2 H2B 107.8 . . ?
C9 N2 H2B 107.8 . . ?
H2A N2 H2B 107.2 . . ?
C15 N5 C16 119.7(12) . . ?
C15 N5 H5A 107.4 . . ?
C16 N5 H5A 107.4 . . ?
C15 N5 H5B 107.4 . . ?
C16 N5 H5B 107.4 . . ?
H5A N5 H5B 106.9 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.1 . . ?
N5 C16 H16B 107.9 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 111.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C13 H13A 106.0 . . ?
N4 C13 H13B 108.4 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 113.7 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.6 . . ?
C14 N4 C13 120.3(13) . . ?
C14 N4 H4A 107.2 . . ?
C13 N4 H4A 107.2 . . ?
C14 N4 H4B 107.2 . . ?
C13 N4 H4B 107.2 . . ?
H4A N4 H4B 106.9 . . ?
N4 C14 H14A 98.7 . . ?
N4 C14 H14B 113.7 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 115.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.4 . . ?
N1 C7 H7A 112.2 . . ?
N1 C7 H7B 109.1 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 106.9 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 N1 C8 119.7(13) . . ?
C7 N1 H1A 107.4 . . ?
C8 N1 H1A 107.4 . . ?
C7 N1 H1B 107.4 . . ?
C8 N1 H1B 107.4 . . ?
H1A N1 H1B 106.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C12 H12A 105.8 . . ?
N3 C12 H12B 119.1 . . ?
H12A C12 H12B 109.4 . . ?
N3 C12 H12C 103.2 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C11 H11A 105.0 . . ?
N3 C11 H11B 124.5 . . ?
H11A C11 H11B 109.4 . . ?
N3 C11 H11C 97.9 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.6 . . ?
C11 N3 C12 116.4(9) . . ?
C11 N3 H3A 108.2 . . ?
C12 N3 H3A 108.2 . . ?
C11 N3 H3B 108.2 . . ?
C12 N3 H3B 108.2 . . ?
H3A N3 H3B 107.3 . . ?
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 O2 1.943(4) 6 ?
Cu1 O2 1.943(4) 19_655 ?
Cu1 O1 1.955(4) 24_655 ?
Cu1 O1 1.956(4) . ?
Cu1 O5 2.161(6) 27_445 ?
Cu1 Cu1 2.6250(17) 19_655 ?
S1 O4 1.354(10) . ?
S1 O5 1.441(6) . ?
S1 O3 1.620(13) . ?
S1 C6 1.758(9) . ?
O1 C1 1.255(6) . ?
O2 C1 1.265(6) . ?
C2 C3 1.383(6) . ?
C2 C4 1.385(7) . ?
C2 C1 1.485(7) . ?
C3 H3 0.9300 . ?
C5 C4 1.386(6) 23_545 ?
C5 C4 1.386(6) . ?
C5 C6 1.488(11) . ?
C4 H4 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 N2 1.458(10) . ?
C10 H10A 0.9602 . ?
C10 H10B 0.9596 . ?
C10 H10C 0.9602 . ?
C9 N2 1.459(10) . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9599 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N5 C15 1.444(10) . ?
N5 C16 1.454(10) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C13 N4 1.447(10) . ?
C13 H13A 0.9605 . ?
C13 H13B 0.9588 . ?
C13 H13C 0.9599 . ?
N4 C14 1.445(10) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C14 H14A 0.9604 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9603 . ?
C7 N1 1.447(10) . ?
C7 H7A 0.9595 . ?
C7 H7B 0.9606 . ?
C7 H7C 0.9598 . ?
N1 C8 1.448(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 N3 1.4848(4) . ?
C12 H12A 0.9602 . ?
C12 H12B 0.9603 . ?
C12 H12C 0.9600 . ?
C11 N3 1.455(7) . ?
C11 H11A 0.9605 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9591 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
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
O4 S1 O5 Cu1 -127.5(6) . . . 26 ?
O3 S1 O5 Cu1 102.7(5) . . . 26 ?
C6 S1 O5 Cu1 -0.003(2) . . . 26 ?
C4 C2 C3 C2 -1.9(11) . . . 23_545 ?
C1 C2 C3 C2 -176.9(4) . . . 23_545 ?
Cu1 O1 C1 O2 3.8(8) . . . . ?
Cu1 O1 C1 C2 -174.3(3) . . . . ?
Cu1 O2 C1 O1 -2.0(7) 19_655 . . . ?
Cu1 O2 C1 C2 176.1(3) 19_655 . . . ?
C3 C2 C1 O1 173.1(5) . . . . ?
C4 C2 C1 O1 -1.8(7) . . . . ?
C3 C2 C1 O2 -5.1(8) . . . . ?
C4 C2 C1 O2 179.9(5) . . . . ?
C3 C2 C4 C5 0.5(9) . . . . ?
C1 C2 C4 C5 175.5(5) . . . . ?
C4 C5 C4 C2 0.9(11) 23_545 . . . ?
C6 C5 C4 C2 -176.9(6) . . . . ?
C4 C5 C6 S1 91.2(6) 23_545 . . . ?
C4 C5 C6 S1 -91.2(6) . . . . ?
O4 S1 C6 C5 -48.6(6) . . . . ?
O5 S1 C6 C5 180.000(1) . . . . ?
O3 S1 C6 C5 72.3(5) . . . . ?
