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#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/10/4331008.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_4331008
loop_
_publ_author_name
'Aline Arnold'
'Christian Limberg'
'Ramona Metzinger'
_publ_contact_author_address
;
      Institut fuer Chemie
      Humboldt Universitaet zu Berlin
      Brook-Taylor-Str. 2
      12489 Berlin
      Germany
;
_publ_contact_author_email       ramona.metzinger@chemie.hu-berlin.de
_publ_contact_author_fax         0049-30-20936966
_publ_contact_author_name        'Ramona Metzinger'
_publ_contact_author_phone       0049-30-20937391
_publ_section_title
;
 Chiral Tripodal Ligand Containing Three N-Heterocyclic Donor Functions
 and Its Copper Complexes: Crystallization of [LCuI]22+/[L2CuII]2+
 Stereoisomers and Tyrosinase Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12210
_journal_page_last               12217
_journal_paper_doi               10.1021/ic301391s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C54 H50 Cu2 N10 O2, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C60 H56 Cu2 F6 N12 O8 S2'
_chemical_formula_weight         1378.41
_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                104.122(11)
_cell_angle_beta                 106.123(11)
_cell_angle_gamma                110.913(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4711(16)
_cell_length_b                   12.6057(16)
_cell_length_c                   13.248(2)
_cell_measurement_reflns_used    2011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.27
_cell_volume                     1450.0(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,319 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0659
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15911
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After 
that a numerical absorption correction basing on a gaussian algorithsm 
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0121(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                4546
_reflns_number_total             5693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301391s_si_001_2.cif
_cod_data_source_block           c:\stoe\1\moni111_complex2
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4331008
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
C1 C -0.1957(3) 0.0952(3) 0.4382(2) 0.0164(6) Uani 1 1 d .
C2 C -0.3699(3) -0.0811(3) 0.4126(3) 0.0189(6) Uani 1 1 d .
C3 C -0.4312(3) -0.0441(3) 0.3307(3) 0.0195(6) Uani 1 1 d .
C4 C -0.3441(4) 0.1404(3) 0.2795(3) 0.0223(7) Uani 1 1 d .
H4A H -0.2936 0.2276 0.3292 0.034 Uiso 1 1 calc R
H4B H -0.4514 0.1137 0.2421 0.034 Uiso 1 1 calc R
H4C H -0.3034 0.1284 0.2217 0.034 Uiso 1 1 calc R
C5 C -0.4386(3) -0.1946(3) 0.4305(3) 0.0202(6) Uani 1 1 d .
C6 C -0.4197(4) -0.1946(3) 0.5391(3) 0.0254(7) Uani 1 1 d .
H6 H -0.3614 -0.1193 0.6034 0.030 Uiso 1 1 calc R
C7 C -0.4847(4) -0.3027(4) 0.5540(3) 0.0296(8) Uani 1 1 d .
H7 H -0.4712 -0.3014 0.6283 0.036 Uiso 1 1 calc R
C8 C -0.5696(4) -0.4132(4) 0.4609(3) 0.0310(8) Uani 1 1 d .
H8 H -0.6145 -0.4876 0.4712 0.037 Uiso 1 1 calc R
C9 C -0.5888(4) -0.4147(3) 0.3529(3) 0.0280(7) Uani 1 1 d .
H9 H -0.6465 -0.4904 0.2890 0.034 Uiso 1 1 calc R
C10 C -0.5244(4) -0.3065(3) 0.3376(3) 0.0244(7) Uani 1 1 d .
H10 H -0.5388 -0.3084 0.2631 0.029 Uiso 1 1 calc R
C11 C -0.5834(3) -0.1026(3) 0.2411(3) 0.0196(6) Uani 1 1 d .
C12 C -0.7054(4) -0.1224(3) 0.2702(3) 0.0214(7) Uani 1 1 d .
H12 H -0.6901 -0.0984 0.3481 0.026 Uiso 1 1 calc R
C13 C -0.8493(4) -0.1769(3) 0.1866(3) 0.0234(7) Uani 1 1 d .
H13 H -0.9320 -0.1891 0.2071 0.028 Uiso 1 1 calc R
C14 C -0.8711(4) -0.2132(3) 0.0730(3) 0.0264(7) Uani 1 1 d .
H14 H -0.9693 -0.2510 0.0155 0.032 Uiso 1 1 calc R
C15 C -0.7520(4) -0.1952(3) 0.0429(3) 0.0244(7) Uani 1 1 d .
H15 H -0.7680 -0.2207 -0.0351 0.029 Uiso 1 1 calc R
C16 C -0.6073(4) -0.1395(3) 0.1267(3) 0.0221(7) Uani 1 1 d .
H16 H -0.5250 -0.1267 0.1057 0.027 Uiso 1 1 calc R
C17 C 0.0046(3) 0.2225(3) 0.3897(2) 0.0188(6) Uani 1 1 d .
C18 C 0.0083(4) 0.3096(3) 0.3425(3) 0.0220(7) Uani 1 1 d .
H18 H -0.0225 0.3691 0.3696 0.026 Uiso 1 1 calc R
C19 C 0.0573(4) 0.3095(3) 0.2554(3) 0.0243(7) Uani 1 1 d .
H19 H 0.0617 0.3690 0.2225 0.029 Uiso 1 1 calc R
C20 C 0.0995(4) 0.2203(3) 0.2179(3) 0.0263(7) Uani 1 1 d .
H20 H 0.1317 0.2165 0.1574 0.032 Uiso 1 1 calc R
C21 C 0.0943(4) 0.1375(3) 0.2689(3) 0.0241(7) Uani 1 1 d .
H21 H 0.1240 0.0770 0.2423 0.029 Uiso 1 1 calc R
C22 C -0.0546(3) 0.2166(3) 0.4832(2) 0.0178(6) Uani 1 1 d .
C23 C -0.1579(4) 0.3207(3) 0.5870(3) 0.0252(7) Uani 1 1 d .
H23A H -0.2588 0.2522 0.5532 0.038 Uiso 1 1 calc R
H23B H -0.1630 0.3987 0.6093 0.038 Uiso 1 1 calc R
H23C H -0.0968 0.3146 0.6543 0.038 Uiso 1 1 calc R
C24 C 0.0697(3) 0.2393(3) 0.5907(2) 0.0170(6) Uani 1 1 d .
C25 C 0.2099(4) 0.2230(3) 0.7355(3) 0.0242(7) Uani 1 1 d .
H25 H 0.2476 0.1889 0.7860 0.029 Uiso 1 1 calc R
C26 C 0.2734(4) 0.3421(3) 0.7496(3) 0.0246(7) Uani 1 1 d .
H26 H 0.3617 0.4064 0.8114 0.029 Uiso 1 1 calc R
C27 C 0.2206(4) 0.4704(3) 0.6435(3) 0.0309(8) Uani 1 1 d .
H27A H 0.1875 0.4559 0.5624 0.046 Uiso 1 1 calc R
H27B H 0.3286 0.5238 0.6820 0.046 Uiso 1 1 calc R
H27C H 0.1687 0.5102 0.6768 0.046 Uiso 1 1 calc R
C28 C 0.1263(5) 0.5001(4) 0.9272(3) 0.0337(8) Uani 1 1 d .
C29 C 0.2417(5) 0.5030(4) 1.0196(3) 0.0390(9) Uani 1 1 d .
H29A H 0.2179 0.5143 1.0868 0.058 Uiso 1 1 calc R
H29B H 0.3378 0.5713 1.0375 0.058 Uiso 1 1 calc R
H29C H 0.2476 0.4254 0.9974 0.058 Uiso 1 1 calc R
C30 C -0.2798(4) -0.1265(4) -0.0146(3) 0.0321(8) Uani 1 1 d .
N5 N 0.0491(3) 0.1372(3) 0.3551(2) 0.0202(6) Uani 1 1 d .
N3 N 0.0817(3) 0.1582(3) 0.6368(2) 0.0209(6) Uani 1 1 d .
N4 N 0.1861(3) 0.3533(3) 0.6573(2) 0.0212(6) Uani 1 1 d .
N2 N -0.3199(3) 0.0678(2) 0.3473(2) 0.0182(5) Uani 1 1 d .
N1 N -0.2236(3) 0.0064(2) 0.4788(2) 0.0181(5) Uani 1 1 d .
N6 N 0.0340(5) 0.4986(3) 0.8555(3) 0.0476(10) Uani 1 1 d .
O1 O -0.0920(2) 0.3158(2) 0.50557(18) 0.0199(5) Uani 1 1 d .
O2 O -0.4028(3) -0.3461(3) -0.1601(2) 0.0368(6) Uani 1 1 d .
O3 O -0.4323(3) -0.3149(3) 0.0178(2) 0.0337(6) Uani 1 1 d .
O4 O -0.5644(3) -0.2584(3) -0.1232(2) 0.0355(6) Uani 1 1 d .
F1 F -0.1517(2) -0.1294(2) 0.0338(2) 0.0449(6) Uani 1 1 d .
F2 F -0.2660(3) -0.0789(2) -0.0932(2) 0.0483(7) Uani 1 1 d .
F3 F -0.2926(3) -0.0479(2) 0.0652(2) 0.0563(8) Uani 1 1 d .
S1 S -0.43810(9) -0.27899(8) -0.07719(7) 0.0237(2) Uani 1 1 d .
Cu1 Cu 0.06376(4) 0.01658(4) 0.41889(3) 0.02003(14) Uani 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'
F F 0.0171 0.0103 '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
N1 C1 N2 110.0(3) . .
N1 C1 C22 129.2(3) . .
N2 C1 C22 120.7(3) . .
C3 C2 N1 108.8(3) . .
C3 C2 C5 128.6(3) . .
N1 C2 C5 122.6(3) . .
C2 C3 N2 106.5(3) . .
C2 C3 C11 130.4(3) . .
N2 C3 C11 123.2(3) . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 118.4(3) . .
C10 C5 C2 119.8(3) . .
C6 C5 C2 121.8(3) . .
C7 C6 C5 120.8(3) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.2(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 120.2(3) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C5 120.7(3) . .
C9 C10 H10 119.6 . .
C5 C10 H10 119.6 . .
C16 C11 C12 119.1(3) . .
C16 C11 C3 120.8(3) . .
C12 C11 C3 120.1(3) . .
C13 C12 C11 120.7(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 119.4(3) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C15 C14 C13 120.6(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C11 C16 C15 120.1(3) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
N5 C17 C18 122.3(3) . .
N5 C17 C22 116.4(3) . .
C18 C17 C22 121.2(3) . .
C17 C18 C19 119.7(3) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C20 C19 C18 118.1(3) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C21 C20 C19 119.3(3) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
N5 C21 C20 123.5(3) . .
N5 C21 H21 118.2 . .
C20 C21 H21 118.2 . .
O1 C22 C24 108.2(2) . .
O1 C22 C1 109.2(2) . .
C24 C22 C1 114.8(3) . .
O1 C22 C17 105.7(3) . .
C24 C22 C17 109.3(2) . .
C1 C22 C17 109.1(2) . .
O1 C23 H23A 109.5 . .
O1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 N4 110.2(3) . .
N3 C24 C22 127.8(3) . .
N4 C24 C22 122.0(3) . .
C26 C25 N3 109.6(3) . .
C26 C25 H25 125.2 . .
N3 C25 H25 125.2 . .
C25 C26 N4 107.1(3) . .
C25 C26 H26 126.4 . .
N4 C26 H26 126.4 . .
N4 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N6 C28 C29 178.7(5) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
F3 C30 F1 107.3(3) . .
F3 C30 F2 107.4(3) . .
F1 C30 F2 107.0(3) . .
F3 C30 S1 112.1(3) . .
F1 C30 S1 111.5(3) . .
F2 C30 S1 111.4(3) . .
C17 N5 C21 117.0(3) . .
C17 N5 Cu1 127.5(2) . .
C21 N5 Cu1 115.4(2) . .
C24 N3 C25 106.3(3) . .
C24 N3 Cu1 126.8(2) . 2_556
C25 N3 Cu1 126.8(2) . 2_556
C24 N4 C26 106.8(3) . .
C24 N4 C27 130.5(3) . .
C26 N4 C27 122.7(3) . .
C1 N2 C3 107.4(3) . .
C1 N2 C4 129.4(3) . .
C3 N2 C4 123.1(3) . .
C1 N1 C2 107.3(2) . .
C1 N1 Cu1 123.5(2) . 2_556
C2 N1 Cu1 126.5(2) . 2_556
C22 O1 C23 113.8(2) . .
O3 S1 O2 115.13(18) . .
O3 S1 O4 114.72(17) . .
O2 S1 O4 114.98(17) . .
O3 S1 C30 103.15(17) . .
O2 S1 C30 102.64(17) . .
O4 S1 C30 103.84(18) . .
N5 Cu1 N3 127.89(11) . 2_556
N5 Cu1 N1 137.83(11) . 2_556
N3 Cu1 N1 92.32(11) 2_556 2_556
N5 Cu1 Cu1 118.43(8) . 2_556
N3 Cu1 Cu1 71.38(8) 2_556 2_556
N1 Cu1 Cu1 82.93(8) 2_556 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.332(4) .
C1 N2 1.367(4) .
C1 C22 1.527(4) .
C2 C3 1.372(5) .
C2 N1 1.381(4) .
C2 C5 1.464(4) .
C3 N2 1.388(4) .
C3 C11 1.475(4) .
C4 N2 1.466(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C10 1.396(5) .
C5 C6 1.396(5) .
C6 C7 1.380(5) .
C6 H6 0.9500 .
C7 C8 1.386(6) .
C7 H7 0.9500 .
C8 C9 1.383(5) .
C8 H8 0.9500 .
C9 C10 1.382(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C16 1.391(4) .
C11 C12 1.392(5) .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C13 C14 1.388(5) .
C13 H13 0.9500 .
C14 C15 1.372(5) .
C14 H14 0.9500 .
C15 C16 1.395(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N5 1.349(4) .
C17 C18 1.383(5) .
C17 C22 1.538(4) .
C18 C19 1.386(4) .
C18 H18 0.9500 .
C19 C20 1.382(5) .
C19 H19 0.9500 .
C20 C21 1.368(5) .
C20 H20 0.9500 .
C21 N5 1.353(4) .
C21 H21 0.9500 .
C22 O1 1.427(4) .
C22 C24 1.520(4) .
C23 O1 1.434(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 N3 1.337(4) .
C24 N4 1.365(4) .
C25 C26 1.347(5) .
C25 N3 1.379(4) .
C25 H25 0.9500 .
C26 N4 1.380(4) .
C26 H26 0.9500 .
C27 N4 1.460(5) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 N6 1.143(5) .
C28 C29 1.444(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 F3 1.334(4) .
C30 F1 1.335(5) .
C30 F2 1.337(5) .
C30 S1 1.820(4) .
N5 Cu1 1.942(3) .
N3 Cu1 1.976(3) 2_556
N1 Cu1 2.000(3) 2_556
O2 S1 1.434(3) .
O3 S1 1.431(3) .
O4 S1 1.436(3) .
Cu1 N3 1.976(3) 2_556
Cu1 N1 2.000(3) 2_556
Cu1 Cu1 2.8653(9) 2_556
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_4
N1 C2 C3 N2 0.2(4) .
C5 C2 C3 N2 -178.0(3) .
N1 C2 C3 C11 -178.6(3) .
C5 C2 C3 C11 3.2(6) .
C3 C2 C5 C10 43.0(5) .
N1 C2 C5 C10 -134.9(3) .
C3 C2 C5 C6 -137.6(4) .
N1 C2 C5 C6 44.5(5) .
C10 C5 C6 C7 -0.2(5) .
C2 C5 C6 C7 -179.6(3) .
C5 C6 C7 C8 0.2(5) .
C6 C7 C8 C9 0.1(5) .
C7 C8 C9 C10 -0.4(5) .
C8 C9 C10 C5 0.4(5) .
C6 C5 C10 C9 -0.1(5) .
C2 C5 C10 C9 179.3(3) .
C2 C3 C11 C16 -118.4(4) .
N2 C3 C11 C16 63.0(5) .
C2 C3 C11 C12 61.2(5) .
N2 C3 C11 C12 -117.4(4) .
C16 C11 C12 C13 -0.8(5) .
C3 C11 C12 C13 179.6(3) .
C11 C12 C13 C14 0.9(5) .
C12 C13 C14 C15 -0.4(5) .
C13 C14 C15 C16 -0.2(5) .
C12 C11 C16 C15 0.1(5) .
C3 C11 C16 C15 179.8(3) .
C14 C15 C16 C11 0.3(5) .
N5 C17 C18 C19 0.9(5) .
C22 C17 C18 C19 -177.7(3) .
C17 C18 C19 C20 0.7(5) .
C18 C19 C20 C21 -1.3(5) .
C19 C20 C21 N5 0.2(5) .
N1 C1 C22 O1 -122.9(3) .
N2 C1 C22 O1 53.1(4) .
N1 C1 C22 C24 -1.2(5) .
N2 C1 C22 C24 174.9(3) .
N1 C1 C22 C17 121.9(3) .
N2 C1 C22 C17 -62.0(4) .
N5 C17 C22 O1 179.2(2) .
C18 C17 C22 O1 -2.1(4) .
N5 C17 C22 C24 63.0(3) .
C18 C17 C22 C24 -118.4(3) .
N5 C17 C22 C1 -63.4(3) .
C18 C17 C22 C1 115.3(3) .
O1 C22 C24 N3 136.4(3) .
C1 C22 C24 N3 14.1(4) .
C17 C22 C24 N3 -109.0(4) .
O1 C22 C24 N4 -41.1(4) .
C1 C22 C24 N4 -163.4(3) .
C17 C22 C24 N4 73.6(4) .
N3 C25 C26 N4 -1.1(4) .
C18 C17 N5 C21 -1.9(4) .
C22 C17 N5 C21 176.8(3) .
C18 C17 N5 Cu1 175.5(2) .
C22 C17 N5 Cu1 -5.9(4) .
C20 C21 N5 C17 1.3(5) .
C20 C21 N5 Cu1 -176.4(3) .
N4 C24 N3 C25 -0.1(4) .
C22 C24 N3 C25 -177.7(3) .
N4 C24 N3 Cu1 175.4(2) 2_556
C22 C24 N3 Cu1 -2.3(5) 2_556
C26 C25 N3 C24 0.7(4) .
C26 C25 N3 Cu1 -174.7(2) 2_556
N3 C24 N4 C26 -0.6(4) .
C22 C24 N4 C26 177.2(3) .
N3 C24 N4 C27 -179.2(3) .
C22 C24 N4 C27 -1.4(5) .
C25 C26 N4 C24 1.1(4) .
C25 C26 N4 C27 179.8(3) .
N1 C1 N2 C3 0.1(4) .
C22 C1 N2 C3 -176.6(3) .
N1 C1 N2 C4 176.7(3) .
C22 C1 N2 C4 0.0(5) .
C2 C3 N2 C1 -0.2(3) .
C11 C3 N2 C1 178.7(3) .
C2 C3 N2 C4 -177.0(3) .
C11 C3 N2 C4 1.9(5) .
N2 C1 N1 C2 0.0(3) .
C22 C1 N1 C2 176.4(3) .
N2 C1 N1 Cu1 162.5(2) 2_556
C22 C1 N1 Cu1 -21.1(4) 2_556
C3 C2 N1 C1 -0.1(4) .
C5 C2 N1 C1 178.2(3) .
C3 C2 N1 Cu1 -161.9(2) 2_556
C5 C2 N1 Cu1 16.3(4) 2_556
C24 C22 O1 C23 -66.4(3) .
C1 C22 O1 C23 59.3(3) .
C17 C22 O1 C23 176.6(2) .
F3 C30 S1 O3 -61.0(3) .
F1 C30 S1 O3 59.3(3) .
F2 C30 S1 O3 178.7(3) .
F3 C30 S1 O2 179.1(3) .
F1 C30 S1 O2 -60.7(3) .
F2 C30 S1 O2 58.7(3) .
F3 C30 S1 O4 59.0(3) .
F1 C30 S1 O4 179.3(2) .
F2 C30 S1 O4 -61.3(3) .
C17 N5 Cu1 N3 98.4(3) 2_556
C21 N5 Cu1 N3 -84.2(3) 2_556
C17 N5 Cu1 N1 -102.3(3) 2_556
C21 N5 Cu1 N1 75.1(3) 2_556
C17 N5 Cu1 Cu1 10.6(3) 2_556
C21 N5 Cu1 Cu1 -172.0(2) 2_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139138002
