#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302631.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_4302631
loop_
_publ_author_name
'Sungjun Hong'
'Aalo K. Gupta'
'William B. Tolman'
_publ_section_title
;
Intermediates in Reactions of Copper(I) Complexes with N-Oxides: From the
Formation of Stable Adducts to Oxo Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6323
_journal_page_last               6325
_journal_paper_doi               10.1021/ic900435p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C32 H36 Cu N4 O3, C F3 O3 S'
_chemical_formula_sum            'C33 H36 Cu F3 N4 O6 S'
_chemical_formula_weight         737.26
_chemical_name_common            08088b
_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                101.4610(10)
_cell_angle_beta                 95.1540(10)
_cell_angle_gamma                95.4040(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5410(6)
_cell_length_b                   10.5361(7)
_cell_length_c                   19.1094(13)
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.41
_cell_volume                     1667.4(2)
_computing_cell_refinement       SAINT,Bruker
_computing_data_collection       SAMRT,Bruker
_computing_data_reduction        SAINT,Bruker
_computing_molecular_graphics    SHELXTL,Bruker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector,omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11999
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.763088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,R.Blessing,1995
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0365
_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)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4209
_reflns_number_total             5846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900435p_si_001_3.cif
_cod_data_source_block           08088b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4302631
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05307(4) 0.12713(3) 0.19041(2) 0.02669(13) Uani 1 1 d . . .
S1 S 0.28883(10) 0.50514(7) 0.33454(4) 0.0319(2) Uani 1 1 d . . .
O6 O 0.4523(3) 0.5514(2) 0.33659(13) 0.0445(6) Uani 1 1 d . . .
O5 O 0.2517(3) 0.3661(2) 0.32176(13) 0.0549(7) Uani 1 1 d . . .
O1 O 0.1510(2) -0.02451(18) 0.20009(10) 0.0303(5) Uani 1 1 d . . .
F3 F 0.2691(3) 0.6884(2) 0.44594(12) 0.0716(7) Uani 1 1 d . . .
O4 O 0.1836(3) 0.5687(2) 0.29362(12) 0.0403(6) Uani 1 1 d . . .
N3 N 0.2511(3) -0.0270(2) 0.25719(12) 0.0236(5) Uani 1 1 d . . .
F2 F 0.0953(3) 0.5252(2) 0.43345(12) 0.0678(7) Uani 1 1 d . . .
C2 C -0.2257(3) 0.2837(3) 0.36081(15) 0.0251(7) Uani 1 1 d . . .
H2A H -0.2637 0.2612 0.4025 0.030 Uiso 1 1 calc R . .
O3 O 0.6442(3) 0.0577(2) 0.46694(12) 0.0423(6) Uani 1 1 d . . .
N2 N 0.0232(3) 0.2738(2) 0.14063(12) 0.0222(5) Uani 1 1 d . . .
N1 N -0.0940(3) 0.2260(2) 0.25648(12) 0.0203(5) Uani 1 1 d . . .
C6 C -0.1231(3) 0.0634(3) 0.32721(15) 0.0235(7) Uani 1 1 d . . .
C5 C -0.1122(3) 0.3446(3) 0.24131(15) 0.0207(6) Uani 1 1 d . . .
O2 O 0.6127(3) -0.1531(2) 0.43551(12) 0.0464(6) Uani 1 1 d . . .
C4 C -0.1878(3) 0.4348(3) 0.28447(15) 0.0250(7) Uani 1 1 d . . .
H4A H -0.2001 0.5172 0.2729 0.030 Uiso 1 1 calc R . .
N4 N 0.5832(3) -0.0460(3) 0.42840(14) 0.0324(6) Uani 1 1 d . . .
C7 C -0.1994(4) -0.0476(3) 0.27901(16) 0.0272(7) Uani 1 1 d . . .
C14 C -0.0460(3) 0.3666(3) 0.17461(15) 0.0220(6) Uani 1 1 d . . .
C18 C 0.0450(4) 0.2415(3) -0.05499(16) 0.0323(8) Uani 1 1 d . . .
H18A H -0.0208 0.2123 -0.0992 0.039 Uiso 1 1 calc R . .
C16 C 0.0831(3) 0.2833(3) 0.07347(15) 0.0238(7) Uani 1 1 d . . .
C1 C -0.1494(3) 0.1952(3) 0.31493(15) 0.0218(6) Uani 1 1 d . . .
C31 C 0.4018(3) -0.1525(3) 0.32142(15) 0.0255(7) Uani 1 1 d . . .
H31A H 0.4338 -0.2342 0.3271 0.031 Uiso 1 1 calc R . .
C13 C 0.0634(4) 0.1729(3) 0.43888(16) 0.0351(8) Uani 1 1 d . . .
H13A H 0.1492 0.1479 0.4691 0.053 Uiso 1 1 calc R . .
H13B H -0.0132 0.2123 0.4692 0.053 Uiso 1 1 calc R . .
H13C H 0.1072 0.2361 0.4123 0.053 Uiso 1 1 calc R . .
C28 C 0.3092(3) 0.0839(3) 0.30440(16) 0.0262(7) Uani 1 1 d . . .
H28A H 0.2761 0.1649 0.2982 0.031 Uiso 1 1 calc R . .
C15 C -0.0652(4) 0.4915(3) 0.15087(16) 0.0316(7) Uani 1 1 d . . .
H15A H -0.0178 0.4907 0.1060 0.047 Uiso 1 1 calc R . .
H15B H -0.0125 0.5647 0.1880 0.047 Uiso 1 1 calc R . .
H15C H -0.1781 0.5011 0.1431 0.047 Uiso 1 1 calc R . .
C32 C 0.2925(3) -0.1443(3) 0.26573(16) 0.0249(7) Uani 1 1 d . . .
H32A H 0.2456 -0.2214 0.2330 0.030 Uiso 1 1 calc R . .
F1 F 0.3304(3) 0.5093(3) 0.47187(12) 0.0869(8) Uani 1 1 d . . .
C33 C 0.2447(4) 0.5595(3) 0.42600(19) 0.0431(9) Uani 1 1 d . . .
C11 C -0.0180(3) 0.0535(3) 0.38643(16) 0.0274(7) Uani 1 1 d . . .
C10 C 0.0122(4) -0.0701(3) 0.39469(18) 0.0351(8) Uani 1 1 d . . .
H10A H 0.0846 -0.0790 0.4337 0.042 Uiso 1 1 calc R . .
C21 C 0.2437(4) 0.3259(3) 0.07383(16) 0.0286(7) Uani 1 1 d . . .
C12 C -0.3123(4) -0.0379(3) 0.21554(16) 0.0333(8) Uani 1 1 d . . .
H12A H -0.3824 -0.1198 0.1996 0.050 Uiso 1 1 calc R . .
H12B H -0.2523 -0.0215 0.1762 0.050 Uiso 1 1 calc R . .
H12C H -0.3758 0.0339 0.2295 0.050 Uiso 1 1 calc R . .
C22 C -0.1922(4) 0.1929(3) 0.01077(17) 0.0324(7) Uani 1 1 d . . .
H22A H -0.2256 0.2392 0.0570 0.039 Uiso 1 1 calc R . .
C3 C -0.2455(3) 0.4032(3) 0.34528(15) 0.0262(7) Uani 1 1 d . . .
H3A H -0.2982 0.4638 0.3758 0.031 Uiso 1 1 calc R . .
C30 C 0.4637(3) -0.0389(3) 0.36874(15) 0.0254(7) Uani 1 1 d . . .
C25 C 0.3535(4) 0.3668(3) 0.14322(17) 0.0351(8) Uani 1 1 d . . .
H25A H 0.2858 0.3813 0.1835 0.042 Uiso 1 1 calc R . .
C29 C 0.4168(4) 0.0791(3) 0.36177(16) 0.0280(7) Uani 1 1 d . . .
H29A H 0.4577 0.1563 0.3958 0.034 Uiso 1 1 calc R . .
C19 C 0.2022(4) 0.2832(3) -0.05577(17) 0.0360(8) Uani 1 1 d . . .
H19A H 0.2439 0.2827 -0.1003 0.043 Uiso 1 1 calc R . .
C17 C -0.0197(4) 0.2413(3) 0.00957(16) 0.0269(7) Uani 1 1 d . . .
C9 C -0.0610(4) -0.1804(3) 0.34734(19) 0.0402(9) Uani 1 1 d . . .
H9A H -0.0383 -0.2642 0.3537 0.048 Uiso 1 1 calc R . .
C27 C 0.4587(4) 0.4938(4) 0.1478(2) 0.0538(10) Uani 1 1 d . . .
H27A H 0.3931 0.5612 0.1381 0.081 Uiso 1 1 calc R . .
H27B H 0.5345 0.4804 0.1122 0.081 Uiso 1 1 calc R . .
H27C H 0.5161 0.5215 0.1960 0.081 Uiso 1 1 calc R . .
C20 C 0.2998(4) 0.3259(3) 0.00807(17) 0.0347(8) Uani 1 1 d . . .
H20A H 0.4077 0.3559 0.0068 0.042 Uiso 1 1 calc R . .
C8 C -0.1666(4) -0.1690(3) 0.29087(18) 0.0365(8) Uani 1 1 d . . .
H8A H -0.2183 -0.2456 0.2593 0.044 Uiso 1 1 calc R . .
C26 C 0.4527(4) 0.2576(4) 0.1543(2) 0.0509(10) Uani 1 1 d . . .
H26A H 0.5179 0.2833 0.2008 0.076 Uiso 1 1 calc R . .
H26B H 0.5214 0.2413 0.1158 0.076 Uiso 1 1 calc R . .
H26C H 0.3825 0.1780 0.1533 0.076 Uiso 1 1 calc R . .
C24 C -0.2131(4) 0.0483(4) 0.0103(3) 0.0648(12) Uani 1 1 d . . .
H24A H -0.3241 0.0207 0.0145 0.097 Uiso 1 1 calc R . .
H24B H -0.1459 0.0311 0.0509 0.097 Uiso 1 1 calc R . .
H24C H -0.1827 -0.0003 -0.0347 0.097 Uiso 1 1 calc R . .
C23 C -0.3007(5) 0.2230(4) -0.0498(2) 0.0621(12) Uani 1 1 d . . .
H23A H -0.2836 0.3163 -0.0497 0.093 Uiso 1 1 calc R . .
H23B H -0.4112 0.1993 -0.0429 0.093 Uiso 1 1 calc R . .
H23C H -0.2775 0.1728 -0.0959 0.093 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O1 Cu1 N2 150.42(9) . . ?
O1 Cu1 N1 128.78(9) . . ?
N2 Cu1 N1 80.66(9) . . ?
O6 S1 O4 113.97(14) . . ?
O6 S1 O5 115.77(15) . . ?
O4 S1 O5 114.22(15) . . ?
O6 S1 C33 104.04(15) . . ?
O4 S1 C33 103.35(16) . . ?
O5 S1 C33 103.40(15) . . ?
N3 O1 Cu1 121.96(16) . . ?
O1 N3 C28 120.8(2) . . ?
O1 N3 C32 117.6(2) . . ?
C28 N3 C32 121.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C14 N2 C16 120.5(2) . . ?
C14 N2 Cu1 115.50(18) . . ?
C16 N2 Cu1 123.83(17) . . ?
C1 N1 C5 119.6(2) . . ?
C1 N1 Cu1 128.14(18) . . ?
C5 N1 Cu1 111.44(17) . . ?
C7 C6 C11 121.5(3) . . ?
C7 C6 C1 119.7(3) . . ?
C11 C6 C1 118.8(3) . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C14 114.4(2) . . ?
C4 C5 C14 123.9(2) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
O2 N4 O3 125.3(3) . . ?
O2 N4 C30 117.5(3) . . ?
O3 N4 C30 117.2(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 120.3(3) . . ?
C6 C7 C12 121.8(3) . . ?
N2 C14 C5 116.6(2) . . ?
N2 C14 C15 124.3(3) . . ?
C5 C14 C15 119.1(2) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C21 C16 C17 122.4(3) . . ?
C21 C16 N2 118.9(3) . . ?
C17 C16 N2 118.6(3) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C6 115.7(2) . . ?
C2 C1 C6 123.4(3) . . ?
C32 C31 C30 118.0(3) . . ?
C32 C31 H31A 121.0 . . ?
C30 C31 H31A 121.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C28 C29 119.7(3) . . ?
N3 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C32 C31 120.4(3) . . ?
N3 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
F1 C33 F2 106.3(3) . . ?
F1 C33 F3 108.5(3) . . ?
F2 C33 F3 106.7(3) . . ?
F1 C33 S1 112.0(3) . . ?
F2 C33 S1 111.9(2) . . ?
F3 C33 S1 111.1(2) . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 C13 120.4(3) . . ?
C6 C11 C13 121.6(3) . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C20 C21 C16 117.5(3) . . ?
C20 C21 C25 121.0(3) . . ?
C16 C21 C25 121.5(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C22 C17 111.0(3) . . ?
C24 C22 C23 110.5(3) . . ?
C17 C22 C23 113.2(3) . . ?
C24 C22 H22A 107.3 . . ?
C17 C22 H22A 107.3 . . ?
C23 C22 H22A 107.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 N4 119.8(3) . . ?
C31 C30 N4 118.6(3) . . ?
C21 C25 C27 113.1(3) . . ?
C21 C25 C26 110.5(3) . . ?
C27 C25 C26 110.9(3) . . ?
C21 C25 H25A 107.3 . . ?
C27 C25 H25A 107.3 . . ?
C26 C25 H25A 107.3 . . ?
C30 C29 C28 118.7(3) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 C22 121.5(3) . . ?
C16 C17 C22 121.2(3) . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 O1 1.9048(19) . ?
Cu1 N2 1.993(2) . ?
Cu1 N1 2.066(2) . ?
S1 O6 1.430(2) . ?
S1 O4 1.436(2) . ?
S1 O5 1.436(2) . ?
S1 C33 1.813(4) . ?
O1 N3 1.330(3) . ?
F3 C33 1.326(4) . ?
N3 C28 1.348(3) . ?
N3 C32 1.353(3) . ?
F2 C33 1.321(4) . ?
C2 C3 1.371(4) . ?
C2 C1 1.399(4) . ?
C2 H2A 0.9500 . ?
O3 N4 1.229(3) . ?
N2 C14 1.285(3) . ?
N2 C16 1.442(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.357(3) . ?
C6 C7 1.401(4) . ?
C6 C11 1.407(4) . ?
C6 C1 1.488(4) . ?
C5 C4 1.379(4) . ?
C5 C14 1.490(4) . ?
O2 N4 1.210(3) . ?
C4 C3 1.389(4) . ?
C4 H4A 0.9500 . ?
N4 C30 1.478(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.507(4) . ?
C14 C15 1.493(4) . ?
C18 C19 1.375(4) . ?
C18 C17 1.397(4) . ?
C18 H18A 0.9500 . ?
C16 C21 1.402(4) . ?
C16 C17 1.406(4) . ?
C31 C32 1.373(4) . ?
C31 C30 1.376(4) . ?
C31 H31A 0.9500 . ?
C13 C11 1.510(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 C29 1.378(4) . ?
C28 H28A 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C32 H32A 0.9500 . ?
F1 C33 1.314(4) . ?
C11 C10 1.388(4) . ?
C10 C9 1.380(4) . ?
C10 H10A 0.9500 . ?
C21 C20 1.384(4) . ?
C21 C25 1.515(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 C24 1.515(4) . ?
C22 C17 1.517(4) . ?
C22 C23 1.519(4) . ?
C22 H22A 1.0000 . ?
C3 H3A 0.9500 . ?
C30 C29 1.370(4) . ?
C25 C27 1.522(4) . ?
C25 C26 1.528(5) . ?
C25 H25A 1.0000 . ?
C29 H29A 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19A 0.9500 . ?
C9 C8 1.375(4) . ?
C9 H9A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20A 0.9500 . ?
C8 H8A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
N2 Cu1 O1 N3 113.5(2) . . . . ?
N1 Cu1 O1 N3 -60.1(2) . . . . ?
Cu1 O1 N3 C28 -12.0(3) . . . . ?
Cu1 O1 N3 C32 168.34(18) . . . . ?
O1 Cu1 N2 C14 -165.07(19) . . . . ?
N1 Cu1 N2 C14 9.9(2) . . . . ?
O1 Cu1 N2 C16 10.7(3) . . . . ?
N1 Cu1 N2 C16 -174.3(2) . . . . ?
O1 Cu1 N1 C1 -3.3(3) . . . . ?
N2 Cu1 N1 C1 179.9(2) . . . . ?
O1 Cu1 N1 C5 166.43(17) . . . . ?
N2 Cu1 N1 C5 -10.37(18) . . . . ?
C1 N1 C5 C4 -0.5(4) . . . . ?
Cu1 N1 C5 C4 -171.2(2) . . . . ?
C1 N1 C5 C14 -179.8(2) . . . . ?
Cu1 N1 C5 C14 9.5(3) . . . . ?
N1 C5 C4 C3 0.4(4) . . . . ?
C14 C5 C4 C3 179.7(3) . . . . ?
C11 C6 C7 C8 -0.8(4) . . . . ?
C1 C6 C7 C8 177.5(3) . . . . ?
C11 C6 C7 C12 179.9(3) . . . . ?
C1 C6 C7 C12 -1.8(4) . . . . ?
C16 N2 C14 C5 176.5(2) . . . . ?
Cu1 N2 C14 C5 -7.6(3) . . . . ?
C16 N2 C14 C15 -2.5(4) . . . . ?
Cu1 N2 C14 C15 173.4(2) . . . . ?
N1 C5 C14 N2 -1.7(4) . . . . ?
C4 C5 C14 N2 179.0(3) . . . . ?
N1 C5 C14 C15 177.4(2) . . . . ?
C4 C5 C14 C15 -1.9(4) . . . . ?
C14 N2 C16 C21 97.0(3) . . . . ?
Cu1 N2 C16 C21 -78.6(3) . . . . ?
C14 N2 C16 C17 -87.1(3) . . . . ?
Cu1 N2 C16 C17 97.3(3) . . . . ?
C5 N1 C1 C2 -0.1(4) . . . . ?
Cu1 N1 C1 C2 168.9(2) . . . . ?
C5 N1 C1 C6 -179.7(2) . . . . ?
Cu1 N1 C1 C6 -10.7(4) . . . . ?
C3 C2 C1 N1 0.6(4) . . . . ?
C3 C2 C1 C6 -179.8(3) . . . . ?
C7 C6 C1 N1 -66.2(3) . . . . ?
C11 C6 C1 N1 112.1(3) . . . . ?
C7 C6 C1 C2 114.1(3) . . . . ?
C11 C6 C1 C2 -67.5(4) . . . . ?
O1 N3 C28 C29 -177.8(2) . . . . ?
C32 N3 C28 C29 1.9(4) . . . . ?
O1 N3 C32 C31 176.5(2) . . . . ?
C28 N3 C32 C31 -3.2(4) . . . . ?
C30 C31 C32 N3 1.7(4) . . . . ?
O6 S1 C33 F1 -61.3(3) . . . . ?
O4 S1 C33 F1 179.4(2) . . . . ?
O5 S1 C33 F1 60.1(3) . . . . ?
O6 S1 C33 F2 179.5(2) . . . . ?
O4 S1 C33 F2 60.1(3) . . . . ?
O5 S1 C33 F2 -59.2(3) . . . . ?
O6 S1 C33 F3 60.3(3) . . . . ?
O4 S1 C33 F3 -59.0(3) . . . . ?
O5 S1 C33 F3 -178.4(3) . . . . ?
C7 C6 C11 C10 2.0(4) . . . . ?
C1 C6 C11 C10 -176.3(3) . . . . ?
C7 C6 C11 C13 -179.5(3) . . . . ?
C1 C6 C11 C13 2.2(4) . . . . ?
C6 C11 C10 C9 -1.4(4) . . . . ?
C13 C11 C10 C9 -180.0(3) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
N2 C16 C21 C20 175.9(2) . . . . ?
C17 C16 C21 C25 -178.1(3) . . . . ?
N2 C16 C21 C25 -2.3(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C32 C31 C30 C29 1.0(4) . . . . ?
C32 C31 C30 N4 -179.2(2) . . . . ?
O2 N4 C30 C29 174.8(3) . . . . ?
O3 N4 C30 C29 -5.0(4) . . . . ?
O2 N4 C30 C31 -5.0(4) . . . . ?
O3 N4 C30 C31 175.2(3) . . . . ?
C20 C21 C25 C27 47.7(4) . . . . ?
C16 C21 C25 C27 -134.1(3) . . . . ?
C20 C21 C25 C26 -77.3(4) . . . . ?
C16 C21 C25 C26 100.9(3) . . . . ?
C31 C30 C29 C28 -2.3(4) . . . . ?
N4 C30 C29 C28 177.9(2) . . . . ?
N3 C28 C29 C30 0.9(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C19 C18 C17 C16 -1.1(4) . . . . ?
C19 C18 C17 C22 -178.7(3) . . . . ?
C21 C16 C17 C18 1.0(4) . . . . ?
N2 C16 C17 C18 -174.8(2) . . . . ?
C21 C16 C17 C22 178.6(3) . . . . ?
N2 C16 C17 C22 2.9(4) . . . . ?
C24 C22 C17 C18 90.2(4) . . . . ?
C23 C22 C17 C18 -34.7(4) . . . . ?
C24 C22 C17 C16 -87.3(4) . . . . ?
C23 C22 C17 C16 147.8(3) . . . . ?
C11 C10 C9 C8 -0.3(5) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C16 C21 C20 C19 -1.2(4) . . . . ?
C25 C21 C20 C19 177.0(3) . . . . ?
C10 C9 C8 C7 1.6(5) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C12 C7 C8 C9 178.3(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126841
