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#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006653.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_7006653
loop_
_publ_author_name
'Seitz, Markus'
'Capacchione, Carmine'
'Bellemin-Laponnaz, Stéphane'
'Wadepohl, Hubert'
'Ward, Benjamin D.'
'Gade, Lutz H.'
_publ_section_title
;
 Bisoxazolines with one and two sidearms: stereodirecting ligands for
 copper-catalysed asymmetric allylic oxidations of alkenes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              193
_journal_page_last               202
_journal_paper_doi               10.1039/b512570g
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H41 Cu N3 O8 S'
_chemical_formula_weight         631.23
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3203(6)
_cell_length_b                   10.7524(8)
_cell_length_c                   16.0394(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1558.30(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13654
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9227
_exptl_absorpt_correction_T_min  0.8218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+0.9867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                5658
_reflns_number_total             6927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512570g.txt
_cod_data_source_block           ga_ms3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7006653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.2529(5) 0.1438(4) 0.4074(3) 0.0308(9) Uani 1 1 d . . .
C2 C 0.1890(6) 0.3197(5) 0.4617(3) 0.0450(12) Uani 1 1 d . . .
H2A H 0.1982 0.3957 0.4285 0.054 Uiso 1 1 calc R . .
H2B H 0.1865 0.3440 0.5208 0.054 Uiso 1 1 calc R . .
C3 C 0.0513(6) 0.2468(5) 0.4186(3) 0.0452(12) Uani 1 1 d . . .
H3 H -0.0130 0.2996 0.3731 0.054 Uiso 1 1 calc R . .
C4 C -0.0460(7) 0.1866(6) 0.4751(4) 0.0617(16) Uani 1 1 d . . .
H4A H -0.1107 0.1219 0.4398 0.074 Uiso 1 1 calc R . .
C5 C 0.0506(8) 0.1234(6) 0.5546(4) 0.0626(17) Uani 1 1 d . . .
H5A H 0.1224 0.1833 0.5868 0.094 Uiso 1 1 calc R . .
H5B H 0.1032 0.0532 0.5368 0.094 Uiso 1 1 calc R . .
H5C H -0.0120 0.0931 0.5913 0.094 Uiso 1 1 calc R . .
C6 C -0.1445(7) 0.2851(6) 0.4994(5) 0.0707(19) Uani 1 1 d . . .
H6A H -0.2065 0.2473 0.5339 0.106 Uiso 1 1 calc R . .
H6B H -0.2078 0.3214 0.4471 0.106 Uiso 1 1 calc R . .
H6C H -0.0830 0.3504 0.5330 0.106 Uiso 1 1 calc R . .
C7 C 0.2952(5) -0.0564(4) 0.3368(3) 0.0301(9) Uani 1 1 d . . .
C8 C 0.3024(6) -0.2495(5) 0.2834(4) 0.0456(12) Uani 1 1 d . . .
H8A H 0.2944 -0.3208 0.3210 0.055 Uiso 1 1 calc R . .
H8B H 0.3480 -0.2784 0.2372 0.055 Uiso 1 1 calc R . .
C9 C 0.1501(5) -0.1917(4) 0.2453(3) 0.0346(9) Uani 1 1 d . . .
H9 H 0.0726 -0.2442 0.2615 0.041 Uiso 1 1 calc R . .
C10 C 0.1093(5) -0.1732(5) 0.1472(3) 0.0390(10) Uani 1 1 d . . .
H10 H 0.0147 -0.1250 0.1328 0.047 Uiso 1 1 calc R . .
C11 C 0.2187(8) -0.0998(8) 0.1149(3) 0.074(2) Uani 1 1 d . . .
H11A H 0.2256 -0.0159 0.1394 0.111 Uiso 1 1 calc R . .
H11B H 0.1874 -0.0946 0.0520 0.111 Uiso 1 1 calc R . .
H11C H 0.3157 -0.1404 0.1319 0.111 Uiso 1 1 calc R . .
C12 C 0.0766(9) -0.2986(6) 0.1016(4) 0.0711(19) Uani 1 1 d . . .
H12A H 0.0323 -0.2849 0.0402 0.107 Uiso 1 1 calc R . .
H12B H 0.0076 -0.3458 0.1267 0.107 Uiso 1 1 calc R . .
H12C H 0.1690 -0.3455 0.1085 0.107 Uiso 1 1 calc R . .
C13 C 0.3645(4) 0.0498(5) 0.3940(2) 0.0286(7) Uani 1 1 d . . .
C14 C 0.4396(6) -0.0043(5) 0.4843(3) 0.0429(12) Uani 1 1 d . . .
H14A H 0.4904 0.0625 0.5216 0.064 Uiso 1 1 calc R . .
H14B H 0.5115 -0.0682 0.4784 0.064 Uiso 1 1 calc R . .
H14C H 0.3640 -0.0414 0.5097 0.064 Uiso 1 1 calc R . .
C15 C 0.4872(5) 0.1132(4) 0.3581(3) 0.0321(9) Uani 1 1 d . . .
H15A H 0.5286 0.1835 0.3963 0.038 Uiso 1 1 calc R . .
H15B H 0.5680 0.0525 0.3607 0.038 Uiso 1 1 calc R . .
C16 C 0.4378(5) 0.1616(4) 0.2669(3) 0.0367(10) Uani 1 1 d . . .
H16A H 0.5221 0.2040 0.2516 0.044 Uiso 1 1 calc R . .
H16B H 0.4084 0.0905 0.2272 0.044 Uiso 1 1 calc R . .
C17 C 0.3739(5) 0.4413(4) 0.1587(2) 0.0298(9) Uani 1 1 d . . .
C18 C 0.4972(5) 0.5122(4) 0.1604(3) 0.0349(10) Uani 1 1 d . . .
H18 H 0.5659 0.5303 0.2134 0.042 Uiso 1 1 calc R . .
C19 C 0.5199(5) 0.5570(5) 0.0829(3) 0.0365(9) Uani 1 1 d . . .
H19 H 0.6046 0.6063 0.0835 0.044 Uiso 1 1 calc R . .
C20 C 0.4218(4) 0.5310(5) 0.0061(2) 0.0332(9) Uani 1 1 d . . .
C21 C 0.3003(6) 0.4553(6) 0.0063(3) 0.0470(12) Uani 1 1 d . . .
H21 H 0.2337 0.4341 -0.0467 0.056 Uiso 1 1 calc R . .
C22 C 0.2750(6) 0.4110(5) 0.0818(3) 0.0434(12) Uani 1 1 d . . .
H22 H 0.1912 0.3604 0.0813 0.052 Uiso 1 1 calc R . .
C23 C 0.4480(6) 0.5820(6) -0.0765(3) 0.0494(14) Uani 1 1 d . . .
H23A H 0.4805 0.6687 -0.0678 0.074 Uiso 1 1 calc R . .
H23B H 0.3560 0.5777 -0.1218 0.074 Uiso 1 1 calc R . .
H23C H 0.5246 0.5326 -0.0934 0.074 Uiso 1 1 calc R . .
C24 C -0.2136(5) -0.1117(4) 0.2737(3) 0.0343(9) Uani 1 1 d . . .
C25 C -0.3244(7) -0.2129(7) 0.2450(4) 0.0685(19) Uani 1 1 d . . .
H25A H -0.3328 -0.2313 0.1842 0.103 Uiso 1 1 calc R . .
H25B H -0.4208 -0.1862 0.2528 0.103 Uiso 1 1 calc R . .
H25C H -0.2923 -0.2878 0.2794 0.103 Uiso 1 1 calc R . .
C26 C -0.0813(6) 0.2357(5) 0.1816(3) 0.0443(12) Uani 1 1 d . . .
C27 C -0.1500(8) 0.3550(6) 0.1411(4) 0.0703(19) Uani 1 1 d . . .
H27A H -0.2341 0.3770 0.1649 0.105 Uiso 1 1 calc R . .
H27B H -0.1845 0.3439 0.0788 0.105 Uiso 1 1 calc R . .
H27C H -0.0762 0.4218 0.1535 0.105 Uiso 1 1 calc R . .
Cu1 Cu -0.00704(5) 0.04537(5) 0.28240(3) 0.03259(14) Uani 1 1 d . . .
N1 N 0.1136(4) 0.1449(3) 0.3776(2) 0.0330(8) Uani 1 1 d . . .
N2 N 0.1611(4) -0.0701(3) 0.2925(2) 0.0283(7) Uani 1 1 d . . .
N4 N 0.3139(5) 0.2483(4) 0.2555(2) 0.0361(9) Uani 1 1 d D . .
O1 O 0.3113(4) 0.2339(3) 0.46267(19) 0.0385(7) Uani 1 1 d . . .
O2 O 0.3889(4) -0.1493(3) 0.3326(2) 0.0393(7) Uani 1 1 d . . .
O4 O 0.2007(4) 0.4506(3) 0.2624(2) 0.0504(9) Uani 1 1 d . . .
O5 O 0.4697(4) 0.4220(3) 0.32424(19) 0.0474(9) Uani 1 1 d . . .
O6 O -0.1493(4) -0.0749(4) 0.2170(2) 0.0442(9) Uani 1 1 d . . .
O7 O -0.1831(4) -0.0714(3) 0.3487(2) 0.0419(8) Uani 1 1 d . . .
O8 O -0.1369(4) 0.1875(4) 0.2396(2) 0.0469(9) Uani 1 1 d . . .
O9 O 0.0260(4) 0.1910(3) 0.1604(2) 0.0423(8) Uani 1 1 d . . .
S1 S 0.33906(15) 0.39580(10) 0.25832(7) 0.0373(3) Uani 1 1 d . . .
H4 H 0.220(3) 0.221(5) 0.228(3) 0.057(17) 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'
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
N1 C1 O1 117.1(4) . . ?
N1 C1 C13 129.2(4) . . ?
O1 C1 C13 113.5(4) . . ?
O1 C2 C3 104.4(4) . . ?
O1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 C2 101.9(4) . . ?
N1 C3 C4 107.4(4) . . ?
C2 C3 C4 119.6(4) . . ?
N1 C3 H3 109.1 . . ?
C2 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
C6 C4 C5 111.5(5) . . ?
C6 C4 C3 109.4(5) . . ?
C5 C4 C3 111.1(5) . . ?
C6 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 O2 116.4(4) . . ?
N2 C7 C13 129.6(4) . . ?
O2 C7 C13 114.1(3) . . ?
O2 C8 C9 104.5(4) . . ?
O2 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
O2 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N2 C9 C8 102.1(3) . . ?
N2 C9 C10 111.9(4) . . ?
C8 C9 C10 115.6(4) . . ?
N2 C9 H9 109.0 . . ?
C8 C9 H9 109.0 . . ?
C10 C9 H9 109.0 . . ?
C11 C10 C12 112.1(5) . . ?
C11 C10 C9 114.1(4) . . ?
C12 C10 C9 110.3(4) . . ?
C11 C10 H10 106.6 . . ?
C12 C10 H10 106.6 . . ?
C9 C10 H10 106.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 C7 112.8(3) . . ?
C1 C13 C14 106.7(3) . . ?
C7 C13 C14 108.1(4) . . ?
C1 C13 C15 110.8(4) . . ?
C7 C13 C15 110.5(3) . . ?
C14 C13 C15 107.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 115.5(4) . . ?
C16 C15 H15A 108.4 . . ?
C13 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C13 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
N4 C16 C15 112.6(3) . . ?
N4 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 121.3(4) . . ?
C18 C17 S1 118.1(3) . . ?
C22 C17 S1 120.5(3) . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 118.6(4) . . ?
C19 C20 C23 120.0(4) . . ?
C21 C20 C23 121.4(4) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 118.8(4) . . ?
C21 C22 H22 120.6 . . ?
C17 C22 H22 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 O6 123.3(4) . . ?
O7 C24 C25 121.8(4) . . ?
O6 C24 C25 114.8(4) . . ?
O7 C24 Cu1 74.0(3) . . ?
O6 C24 Cu1 49.3(2) . . ?
C25 C24 Cu1 163.7(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 O8 123.0(5) . . ?
O9 C26 C27 120.1(5) . . ?
O8 C26 C27 116.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 Cu1 O8 92.77(15) . . ?
O6 Cu1 N1 162.32(14) . . ?
O8 Cu1 N1 91.93(16) . . ?
O6 Cu1 N2 92.77(16) . . ?
O8 Cu1 N2 157.79(14) . . ?
N1 Cu1 N2 89.27(14) . . ?
O6 Cu1 C24 29.30(14) . . ?
O8 Cu1 C24 95.98(16) . . ?
N1 Cu1 C24 133.13(14) . . ?
N2 Cu1 C24 99.34(14) . . ?
C1 N1 C3 108.6(4) . . ?
C1 N1 Cu1 128.5(3) . . ?
C3 N1 Cu1 122.6(3) . . ?
C7 N2 C9 108.4(4) . . ?
C7 N2 Cu1 128.1(3) . . ?
C9 N2 Cu1 123.4(3) . . ?
C16 N4 S1 121.5(3) . . ?
C16 N4 H4 119(4) . . ?
S1 N4 H4 116(4) . . ?
C1 O1 C2 105.1(3) . . ?
C7 O2 C8 107.3(3) . . ?
C24 O6 Cu1 101.4(3) . . ?
C26 O8 Cu1 104.1(3) . . ?
O5 S1 O4 119.8(2) . . ?
O5 S1 N4 107.9(2) . . ?
O4 S1 N4 106.3(2) . . ?
O5 S1 C17 107.5(2) . . ?
O4 S1 C17 107.0(2) . . ?
N4 S1 C17 107.8(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
C1 N1 1.269(6) . ?
C1 O1 1.335(5) . ?
C1 C13 1.504(6) . ?
C2 O1 1.464(6) . ?
C2 C3 1.517(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.469(6) . ?
C3 C4 1.571(7) . ?
C3 H3 1.0000 . ?
C4 C6 1.514(8) . ?
C4 C5 1.529(9) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.285(5) . ?
C7 O2 1.339(5) . ?
C7 C13 1.507(6) . ?
C8 O2 1.457(6) . ?
C8 C9 1.533(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.501(6) . ?
C9 C10 1.539(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.481(8) . ?
C10 C12 1.529(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.558(6) . ?
C13 C15 1.558(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.513(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.460(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.374(6) . ?
C17 C22 1.385(6) . ?
C17 S1 1.776(4) . ?
C18 C19 1.396(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(7) . ?
C20 C23 1.507(6) . ?
C21 C22 1.375(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O7 1.245(5) . ?
C24 O6 1.268(5) . ?
C24 C25 1.494(7) . ?
C24 Cu1 2.538(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O9 1.231(6) . ?
C26 O8 1.281(6) . ?
C26 C27 1.508(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cu1 O6 1.962(4) . ?
Cu1 O8 1.966(4) . ?
Cu1 N1 1.974(4) . ?
Cu1 N2 1.975(4) . ?
N4 S1 1.603(4) . ?
N4 H4 0.92(2) . ?
O4 S1 1.434(4) . ?
O5 S1 1.431(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
O1 C2 C3 N1 -16.5(4) . . . . ?
O1 C2 C3 C4 101.6(5) . . . . ?
N1 C3 C4 C6 -164.9(5) . . . . ?
C2 C3 C4 C6 79.8(6) . . . . ?
N1 C3 C4 C5 71.6(6) . . . . ?
C2 C3 C4 C5 -43.7(7) . . . . ?
O2 C8 C9 N2 -10.5(5) . . . . ?
O2 C8 C9 C10 111.2(4) . . . . ?
N2 C9 C10 C11 61.2(6) . . . . ?
C8 C9 C10 C11 -55.1(6) . . . . ?
N2 C9 C10 C12 -171.6(4) . . . . ?
C8 C9 C10 C12 72.0(6) . . . . ?
N1 C1 C13 C7 -0.2(6) . . . . ?
O1 C1 C13 C7 175.6(3) . . . . ?
N1 C1 C13 C14 -118.7(5) . . . . ?
O1 C1 C13 C14 57.0(5) . . . . ?
N1 C1 C13 C15 124.3(5) . . . . ?
O1 C1 C13 C15 -59.9(4) . . . . ?
N2 C7 C13 C1 7.9(6) . . . . ?
O2 C7 C13 C1 -171.9(3) . . . . ?
N2 C7 C13 C14 125.6(5) . . . . ?
O2 C7 C13 C14 -54.1(5) . . . . ?
N2 C7 C13 C15 -116.7(5) . . . . ?
O2 C7 C13 C15 63.5(5) . . . . ?
C1 C13 C15 C16 -68.9(4) . . . . ?
C7 C13 C15 C16 56.9(5) . . . . ?
C14 C13 C15 C16 174.7(4) . . . . ?
C13 C15 C16 N4 55.7(5) . . . . ?
C22 C17 C18 C19 1.9(7) . . . . ?
S1 C17 C18 C19 -175.0(4) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C21 -1.9(8) . . . . ?
C18 C19 C20 C23 179.2(5) . . . . ?
C19 C20 C21 C22 2.4(8) . . . . ?
C23 C20 C21 C22 -178.7(5) . . . . ?
C20 C21 C22 C17 -0.8(8) . . . . ?
C18 C17 C22 C21 -1.3(8) . . . . ?
S1 C17 C22 C21 175.4(4) . . . . ?
O7 C24 Cu1 O6 -179.2(5) . . . . ?
C25 C24 Cu1 O6 13.1(14) . . . . ?
O7 C24 Cu1 O8 -94.2(3) . . . . ?
O6 C24 Cu1 O8 85.0(3) . . . . ?
C25 C24 Cu1 O8 98.1(15) . . . . ?
O7 C24 Cu1 N1 4.1(4) . . . . ?
O6 C24 Cu1 N1 -176.7(3) . . . . ?
C25 C24 Cu1 N1 -163.6(14) . . . . ?
O7 C24 Cu1 N2 101.9(3) . . . . ?
O6 C24 Cu1 N2 -78.9(3) . . . . ?
C25 C24 Cu1 N2 -65.8(15) . . . . ?
O1 C1 N1 C3 -3.4(5) . . . . ?
C13 C1 N1 C3 172.2(4) . . . . ?
O1 C1 N1 Cu1 169.4(3) . . . . ?
C13 C1 N1 Cu1 -15.0(7) . . . . ?
C2 C3 N1 C1 12.6(5) . . . . ?
C4 C3 N1 C1 -113.9(5) . . . . ?
C2 C3 N1 Cu1 -160.7(3) . . . . ?
C4 C3 N1 Cu1 72.8(5) . . . . ?
O6 Cu1 N1 C1 114.2(6) . . . . ?
O8 Cu1 N1 C1 -140.5(4) . . . . ?
N2 Cu1 N1 C1 17.3(4) . . . . ?
C24 Cu1 N1 C1 119.5(4) . . . . ?
O6 Cu1 N1 C3 -73.9(6) . . . . ?
O8 Cu1 N1 C3 31.4(3) . . . . ?
N2 Cu1 N1 C3 -170.7(3) . . . . ?
C24 Cu1 N1 C3 -68.6(4) . . . . ?
O2 C7 N2 C9 -1.3(5) . . . . ?
C13 C7 N2 C9 179.0(4) . . . . ?
O2 C7 N2 Cu1 -180.0(3) . . . . ?
C13 C7 N2 Cu1 0.3(6) . . . . ?
C8 C9 N2 C7 7.5(5) . . . . ?
C10 C9 N2 C7 -116.7(4) . . . . ?
C8 C9 N2 Cu1 -173.7(3) . . . . ?
C10 C9 N2 Cu1 62.1(5) . . . . ?
O6 Cu1 N2 C7 -172.7(4) . . . . ?
O8 Cu1 N2 C7 83.0(6) . . . . ?
N1 Cu1 N2 C7 -10.3(4) . . . . ?
C24 Cu1 N2 C7 -144.0(4) . . . . ?
O6 Cu1 N2 C9 8.7(3) . . . . ?
O8 Cu1 N2 C9 -95.6(5) . . . . ?
N1 Cu1 N2 C9 171.1(3) . . . . ?
C24 Cu1 N2 C9 37.4(3) . . . . ?
C15 C16 N4 S1 97.6(4) . . . . ?
N1 C1 O1 C2 -8.0(5) . . . . ?
C13 C1 O1 C2 175.7(3) . . . . ?
C3 C2 O1 C1 15.1(4) . . . . ?
N2 C7 O2 C8 -6.1(5) . . . . ?
C13 C7 O2 C8 173.7(4) . . . . ?
C9 C8 O2 C7 10.3(5) . . . . ?
O7 C24 O6 Cu1 0.9(5) . . . . ?
C25 C24 O6 Cu1 -176.0(4) . . . . ?
O8 Cu1 O6 C24 -97.3(3) . . . . ?
N1 Cu1 O6 C24 7.9(7) . . . . ?
N2 Cu1 O6 C24 104.2(3) . . . . ?
O9 C26 O8 Cu1 2.9(6) . . . . ?
C27 C26 O8 Cu1 -175.0(4) . . . . ?
O6 Cu1 O8 C26 -102.4(3) . . . . ?
N1 Cu1 O8 C26 94.7(4) . . . . ?
N2 Cu1 O8 C26 1.9(7) . . . . ?
C24 Cu1 O8 C26 -131.6(3) . . . . ?
C16 N4 S1 O5 -38.9(4) . . . . ?
C16 N4 S1 O4 -168.7(3) . . . . ?
C16 N4 S1 C17 76.9(4) . . . . ?
C18 C17 S1 O5 -12.3(4) . . . . ?
C22 C17 S1 O5 170.8(4) . . . . ?
C18 C17 S1 O4 117.6(4) . . . . ?
C22 C17 S1 O4 -59.2(4) . . . . ?
C18 C17 S1 N4 -128.4(4) . . . . ?
C22 C17 S1 N4 54.7(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152306
