#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302629.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_4302629
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         'C33 H36 Cl Cu F3 N3 O4 S'
_chemical_formula_sum            'C33 H36 Cl Cu F3 N3 O4 S'
_chemical_formula_weight         726.70
_chemical_name_common            08091b
_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                103.5400(10)
_cell_angle_beta                 96.5490(10)
_cell_angle_gamma                97.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5510(7)
_cell_length_b                   10.5070(9)
_cell_length_c                   19.3019(16)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.51
_cell_volume                     1653.5(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0264
_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            16418
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.815740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,R.Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0310
_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)+(0.0344P)²+0.9526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                5067
_reflns_number_total             5853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900435p_si_001_1.cif
_cod_data_source_block           08091b
_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               4302629
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 0.07222(3) 0.13645(2) 0.189098(14) 0.02727(8) Uani 1 1 d . . .
Cl1 Cl 0.63145(7) -0.01779(6) 0.43620(3) 0.04098(15) Uani 1 1 d . . .
S1 S 0.34482(7) -0.47016(5) 0.34738(3) 0.03622(14) Uani 1 1 d . . .
N1 N -0.05692(19) 0.24070(16) 0.26251(8) 0.0222(3) Uani 1 1 d . . .
O1 O 0.16556(18) -0.01662(14) 0.19416(7) 0.0326(3) Uani 1 1 d . . .
N2 N 0.03977(19) 0.28456(16) 0.14462(8) 0.0222(3) Uani 1 1 d . . .
N3 N 0.2687(2) -0.01370(16) 0.25238(9) 0.0254(4) Uani 1 1 d . . .
O4 O 0.2325(2) -0.43024(17) 0.29854(9) 0.0466(4) Uani 1 1 d . . .
C16 C 0.0942(2) 0.29380(19) 0.07761(10) 0.0230(4) Uani 1 1 d . . .
C6 C -0.0821(2) 0.07788(19) 0.33181(11) 0.0245(4) Uani 1 1 d . . .
F3 F 0.3813(2) -0.4221(2) 0.48860(9) 0.0847(6) Uani 1 1 d . . .
C14 C -0.0214(2) 0.37904(19) 0.18145(10) 0.0223(4) Uani 1 1 d . . .
C31 C 0.4403(2) 0.1016(2) 0.35937(12) 0.0303(5) Uani 1 1 d . . .
H31A H 0.4827 0.1821 0.3944 0.036 Uiso 1 1 calc R . .
F2 F 0.2947(2) -0.27042(15) 0.44683(9) 0.0663(5) Uani 1 1 d . . .
C17 C -0.0148(2) 0.24841(19) 0.01367(11) 0.0256(4) Uani 1 1 d . . .
C18 C 0.0443(3) 0.2481(2) -0.05118(11) 0.0310(5) Uani 1 1 d . . .
H18A H -0.0257 0.2165 -0.0956 0.037 Uiso 1 1 calc R . .
C2 C -0.1851(2) 0.2960(2) 0.36630(11) 0.0273(4) Uani 1 1 d . . .
H2A H -0.2187 0.2736 0.4078 0.033 Uiso 1 1 calc R . .
C30 C 0.4884(2) -0.0159(2) 0.36594(11) 0.0280(5) Uani 1 1 d . . .
C32 C 0.3299(3) 0.1006(2) 0.30142(11) 0.0290(5) Uani 1 1 d . . .
H32A H 0.2968 0.1811 0.2960 0.035 Uiso 1 1 calc R . .
C4 C -0.1582(2) 0.44524(19) 0.29103(11) 0.0252(4) Uani 1 1 d . . .
H4A H -0.1748 0.5261 0.2796 0.030 Uiso 1 1 calc R . .
F1 F 0.1403(2) -0.44963(19) 0.43947(9) 0.0761(5) Uani 1 1 d . . .
C21 C 0.2556(2) 0.3388(2) 0.07844(11) 0.0277(5) Uani 1 1 d . . .
C3 C -0.2116(2) 0.4135(2) 0.35140(11) 0.0285(5) Uani 1 1 d . . .
H3A H -0.2655 0.4723 0.3818 0.034 Uiso 1 1 calc R . .
C12 C -0.2770(3) -0.0324(2) 0.21687(11) 0.0343(5) Uani 1 1 d . . .
H12A H -0.3474 -0.1180 0.1984 0.051 Uiso 1 1 calc R . .
H12B H -0.2168 -0.0136 0.1792 0.051 Uiso 1 1 calc R . .
H12C H -0.3411 0.0376 0.2311 0.051 Uiso 1 1 calc R . .
C1 C -0.1085(2) 0.20949(19) 0.32039(10) 0.0238(4) Uani 1 1 d . . .
O3 O 0.5058(2) -0.40671(17) 0.35329(10) 0.0472(4) Uani 1 1 d . . .
C7 C -0.1624(2) -0.0375(2) 0.28149(11) 0.0287(5) Uani 1 1 d . . .
C5 C -0.0809(2) 0.35685(19) 0.24825(10) 0.0215(4) Uani 1 1 d . . .
C11 C 0.0216(2) 0.0705(2) 0.39207(11) 0.0282(5) Uani 1 1 d . . .
C15 C -0.0386(3) 0.5057(2) 0.16099(12) 0.0332(5) Uani 1 1 d . . .
H15A H 0.0089 0.5067 0.1172 0.050 Uiso 1 1 calc R . .
H15B H 0.0160 0.5808 0.2003 0.050 Uiso 1 1 calc R . .
H15C H -0.1519 0.5127 0.1521 0.050 Uiso 1 1 calc R . .
C28 C 0.3114(2) -0.1299(2) 0.25998(11) 0.0280(5) Uani 1 1 d . . .
H28A H 0.2634 -0.2102 0.2260 0.034 Uiso 1 1 calc R . .
C20 C 0.3072(3) 0.3387(2) 0.01238(12) 0.0330(5) Uani 1 1 d . . .
H20A H 0.4157 0.3706 0.0112 0.040 Uiso 1 1 calc R . .
C8 C -0.1362(3) -0.1600(2) 0.29226(12) 0.0361(5) Uani 1 1 d . . .
H8A H -0.1908 -0.2391 0.2591 0.043 Uiso 1 1 calc R . .
O2 O 0.3251(3) -0.60933(17) 0.34308(11) 0.0734(7) Uani 1 1 d . . .
C22 C -0.1887(3) 0.1961(2) 0.01428(11) 0.0316(5) Uani 1 1 d . . .
H22A H -0.2172 0.2416 0.0617 0.038 Uiso 1 1 calc R . .
C25 C 0.3727(3) 0.3819(2) 0.14809(12) 0.0340(5) Uani 1 1 d . . .
H25A H 0.3092 0.3951 0.1889 0.041 Uiso 1 1 calc R . .
C10 C 0.0455(3) -0.0539(2) 0.40004(13) 0.0354(5) Uani 1 1 d . . .
H10A H 0.1161 -0.0605 0.4403 0.043 Uiso 1 1 calc R . .
C13 C 0.1074(3) 0.1938(2) 0.44708(12) 0.0349(5) Uani 1 1 d . . .
H13A H 0.1942 0.1708 0.4772 0.052 Uiso 1 1 calc R . .
H13B H 0.0322 0.2322 0.4775 0.052 Uiso 1 1 calc R . .
H13C H 0.1513 0.2585 0.4223 0.052 Uiso 1 1 calc R . .
C33 C 0.2883(3) -0.4006(2) 0.43500(13) 0.0418(6) Uani 1 1 d . . .
C19 C 0.2025(3) 0.2929(2) -0.05122(12) 0.0338(5) Uani 1 1 d . . .
H19A H 0.2403 0.2924 -0.0957 0.041 Uiso 1 1 calc R . .
C24 C -0.3023(3) 0.2256(3) -0.04474(14) 0.0533(7) Uani 1 1 d . . .
H24A H -0.4127 0.1992 -0.0382 0.080 Uiso 1 1 calc R . .
H24B H -0.2839 0.1759 -0.0920 0.080 Uiso 1 1 calc R . .
H24C H -0.2834 0.3208 -0.0419 0.080 Uiso 1 1 calc R . .
C27 C 0.4704(3) 0.2719(3) 0.15507(14) 0.0485(6) Uani 1 1 d . . .
H27A H 0.5385 0.2973 0.2021 0.073 Uiso 1 1 calc R . .
H27B H 0.5370 0.2588 0.1167 0.073 Uiso 1 1 calc R . .
H27C H 0.3981 0.1893 0.1509 0.073 Uiso 1 1 calc R . .
C29 C 0.4227(2) -0.1329(2) 0.31590(11) 0.0290(5) Uani 1 1 d . . .
H29A H 0.4545 -0.2144 0.3203 0.035 Uiso 1 1 calc R . .
C9 C -0.0317(3) -0.1680(2) 0.35055(13) 0.0397(6) Uani 1 1 d . . .
H9A H -0.0129 -0.2521 0.3566 0.048 Uiso 1 1 calc R . .
C26 C 0.4806(3) 0.5129(3) 0.15505(15) 0.0524(7) Uani 1 1 d . . .
H26A H 0.4151 0.5806 0.1488 0.079 Uiso 1 1 calc R . .
H26B H 0.5507 0.5013 0.1180 0.079 Uiso 1 1 calc R . .
H26C H 0.5454 0.5411 0.2029 0.079 Uiso 1 1 calc R . .
C23 C -0.2122(3) 0.0480(3) 0.00935(18) 0.0574(8) Uani 1 1 d . . .
H23A H -0.3227 0.0180 0.0144 0.086 Uiso 1 1 calc R . .
H23B H -0.1397 0.0307 0.0480 0.086 Uiso 1 1 calc R . .
H23C H -0.1895 0.0001 -0.0375 0.086 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'
Cl Cl 0.1484 0.1585 '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 151.29(7) . . ?
O1 Cu1 N1 128.09(6) . . ?
N2 Cu1 N1 80.35(6) . . ?
O3 S1 O2 115.37(13) . . ?
O3 S1 O4 114.26(10) . . ?
O2 S1 O4 115.46(13) . . ?
O3 S1 C33 103.65(11) . . ?
O2 S1 C33 102.85(12) . . ?
O4 S1 C33 102.76(11) . . ?
C1 N1 C5 119.36(16) . . ?
C1 N1 Cu1 128.93(13) . . ?
C5 N1 Cu1 111.62(12) . . ?
N3 O1 Cu1 119.47(11) . . ?
C14 N2 C16 120.78(16) . . ?
C14 N2 Cu1 116.39(13) . . ?
C16 N2 Cu1 122.60(12) . . ?
O1 N3 C32 121.50(16) . . ?
O1 N3 C28 117.78(16) . . ?
C32 N3 C28 120.72(18) . . ?
C21 C16 C17 122.61(18) . . ?
C21 C16 N2 118.66(17) . . ?
C17 C16 N2 118.57(17) . . ?
C11 C6 C7 120.94(18) . . ?
C11 C6 C1 120.14(18) . . ?
C7 C6 C1 118.91(18) . . ?
N2 C14 C15 124.35(18) . . ?
N2 C14 C5 116.50(17) . . ?
C15 C14 C5 119.14(17) . . ?
C32 C31 C30 119.08(19) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C18 C17 C16 117.35(19) . . ?
C18 C17 C22 121.18(18) . . ?
C16 C17 C22 121.41(17) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C3 C2 C1 119.82(19) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C31 C30 C29 120.00(19) . . ?
C31 C30 Cl1 120.43(17) . . ?
C29 C30 Cl1 119.57(16) . . ?
N3 C32 C31 120.37(19) . . ?
N3 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C5 C4 C3 118.66(18) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C20 C21 C16 117.56(19) . . ?
C20 C21 C25 120.75(19) . . ?
C16 C21 C25 121.65(18) . . ?
C2 C3 C4 118.96(18) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
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 . . ?
N1 C1 C2 120.96(18) . . ?
N1 C1 C6 116.54(16) . . ?
C2 C1 C6 122.49(17) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 119.4(2) . . ?
C6 C7 C12 122.01(18) . . ?
N1 C5 C4 122.21(17) . . ?
N1 C5 C14 114.39(16) . . ?
C4 C5 C14 123.37(17) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C13 120.1(2) . . ?
C6 C11 C13 121.51(18) . . ?
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 C28 C29 120.75(19) . . ?
N3 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C17 C22 C23 110.76(18) . . ?
C17 C22 C24 113.15(19) . . ?
C23 C22 C24 110.4(2) . . ?
C17 C22 H22A 107.4 . . ?
C23 C22 H22A 107.4 . . ?
C24 C22 H22A 107.4 . . ?
C21 C25 C26 112.74(19) . . ?
C21 C25 C27 110.10(19) . . ?
C26 C25 C27 111.3(2) . . ?
C21 C25 H25A 107.5 . . ?
C26 C25 H25A 107.5 . . ?
C27 C25 H25A 107.5 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
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 . . ?
F3 C33 F1 107.2(2) . . ?
F3 C33 F2 107.1(2) . . ?
F1 C33 F2 106.4(2) . . ?
F3 C33 S1 112.83(17) . . ?
F1 C33 S1 112.03(17) . . ?
F2 C33 S1 110.82(18) . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
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 . . ?
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 . . ?
C28 C29 C30 119.03(19) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
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 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 1.9017(14) . ?
Cu1 N2 1.9792(16) . ?
Cu1 N1 2.0896(16) . ?
Cl1 C30 1.725(2) . ?
S1 O3 1.4305(18) . ?
S1 O2 1.4320(18) . ?
S1 O4 1.4383(18) . ?
S1 C33 1.824(2) . ?
N1 C1 1.340(2) . ?
N1 C5 1.347(2) . ?
O1 N3 1.339(2) . ?
N2 C14 1.285(2) . ?
N2 C16 1.443(2) . ?
N3 C32 1.344(3) . ?
N3 C28 1.353(2) . ?
C16 C21 1.398(3) . ?
C16 C17 1.403(3) . ?
C6 C11 1.403(3) . ?
C6 C7 1.404(3) . ?
C6 C1 1.491(3) . ?
F3 C33 1.312(3) . ?
C14 C15 1.494(3) . ?
C14 C5 1.495(3) . ?
C31 C32 1.376(3) . ?
C31 C30 1.378(3) . ?
C31 H31A 0.9500 . ?
F2 C33 1.326(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.520(3) . ?
C18 C19 1.375(3) . ?
C18 H18A 0.9500 . ?
C2 C3 1.371(3) . ?
C2 C1 1.396(3) . ?
C2 H2A 0.9500 . ?
C30 C29 1.379(3) . ?
C32 H32A 0.9500 . ?
C4 C5 1.380(3) . ?
C4 C3 1.393(3) . ?
C4 H4A 0.9500 . ?
F1 C33 1.324(3) . ?
C21 C20 1.396(3) . ?
C21 C25 1.519(3) . ?
C3 H3A 0.9500 . ?
C12 C7 1.511(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 C8 1.392(3) . ?
C11 C10 1.389(3) . ?
C11 C13 1.510(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 C29 1.364(3) . ?
C28 H28A 0.9500 . ?
C20 C19 1.379(3) . ?
C20 H20A 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8A 0.9500 . ?
C22 C23 1.522(3) . ?
C22 C24 1.526(3) . ?
C22 H22A 1.0000 . ?
C25 C26 1.525(3) . ?
C25 C27 1.532(3) . ?
C25 H25A 1.0000 . ?
C10 C9 1.379(3) . ?
C10 H10A 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C19 H19A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9500 . ?
C9 H9A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O1 Cu1 N1 C1 -7.6(2) . . . . ?
N2 Cu1 N1 C1 176.83(17) . . . . ?
O1 Cu1 N1 C5 169.13(12) . . . . ?
N2 Cu1 N1 C5 -6.46(13) . . . . ?
N2 Cu1 O1 N3 115.32(16) . . . . ?
N1 Cu1 O1 N3 -55.60(16) . . . . ?
O1 Cu1 N2 C14 -164.69(14) . . . . ?
N1 Cu1 N2 C14 8.07(14) . . . . ?
O1 Cu1 N2 C16 9.8(2) . . . . ?
N1 Cu1 N2 C16 -177.39(15) . . . . ?
Cu1 O1 N3 C32 -12.0(2) . . . . ?
Cu1 O1 N3 C28 168.82(14) . . . . ?
C14 N2 C16 C21 95.8(2) . . . . ?
Cu1 N2 C16 C21 -78.5(2) . . . . ?
C14 N2 C16 C17 -88.6(2) . . . . ?
Cu1 N2 C16 C17 97.06(19) . . . . ?
C16 N2 C14 C15 -1.7(3) . . . . ?
Cu1 N2 C14 C15 172.98(16) . . . . ?
C16 N2 C14 C5 177.23(16) . . . . ?
Cu1 N2 C14 C5 -8.1(2) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
N2 C16 C17 C18 -174.70(17) . . . . ?
C21 C16 C17 C22 178.10(18) . . . . ?
N2 C16 C17 C22 2.7(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C22 C17 C18 C19 -178.58(19) . . . . ?
C32 C31 C30 C29 -1.8(3) . . . . ?
C32 C31 C30 Cl1 177.82(16) . . . . ?
O1 N3 C32 C31 -177.53(18) . . . . ?
C28 N3 C32 C31 1.6(3) . . . . ?
C30 C31 C32 N3 0.7(3) . . . . ?
C17 C16 C21 C20 0.6(3) . . . . ?
N2 C16 C21 C20 175.96(18) . . . . ?
C17 C16 C21 C25 -177.33(19) . . . . ?
N2 C16 C21 C25 -2.0(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
Cu1 N1 C1 C2 175.87(14) . . . . ?
C5 N1 C1 C6 178.35(17) . . . . ?
Cu1 N1 C1 C6 -5.2(3) . . . . ?
C3 C2 C1 N1 1.5(3) . . . . ?
C3 C2 C1 C6 -177.40(19) . . . . ?
C11 C6 C1 N1 114.3(2) . . . . ?
C7 C6 C1 N1 -65.7(2) . . . . ?
C11 C6 C1 C2 -66.7(3) . . . . ?
C7 C6 C1 C2 113.2(2) . . . . ?
C11 C6 C7 C8 -0.5(3) . . . . ?
C1 C6 C7 C8 179.51(18) . . . . ?
C11 C6 C7 C12 178.87(19) . . . . ?
C1 C6 C7 C12 -1.1(3) . . . . ?
C1 N1 C5 C4 -0.5(3) . . . . ?
Cu1 N1 C5 C4 -177.56(15) . . . . ?
C1 N1 C5 C14 -178.69(16) . . . . ?
Cu1 N1 C5 C14 4.2(2) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C5 C14 178.74(18) . . . . ?
N2 C14 C5 N1 2.2(2) . . . . ?
C15 C14 C5 N1 -178.80(18) . . . . ?
N2 C14 C5 C4 -175.92(18) . . . . ?
C15 C14 C5 C4 3.0(3) . . . . ?
C7 C6 C11 C10 1.3(3) . . . . ?
C1 C6 C11 C10 -178.76(18) . . . . ?
C7 C6 C11 C13 -179.27(19) . . . . ?
C1 C6 C11 C13 0.7(3) . . . . ?
O1 N3 C28 C29 176.32(18) . . . . ?
C32 N3 C28 C29 -2.8(3) . . . . ?
C16 C21 C20 C19 -1.4(3) . . . . ?
C25 C21 C20 C19 176.5(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C12 C7 C8 C9 179.7(2) . . . . ?
C18 C17 C22 C23 88.8(2) . . . . ?
C16 C17 C22 C23 -88.5(2) . . . . ?
C18 C17 C22 C24 -35.7(3) . . . . ?
C16 C17 C22 C24 146.9(2) . . . . ?
C20 C21 C25 C26 48.6(3) . . . . ?
C16 C21 C25 C26 -133.6(2) . . . . ?
C20 C21 C25 C27 -76.3(3) . . . . ?
C16 C21 C25 C27 101.5(2) . . . . ?
C6 C11 C10 C9 -0.6(3) . . . . ?
C13 C11 C10 C9 179.9(2) . . . . ?
O3 S1 C33 F3 -58.5(2) . . . . ?
O2 S1 C33 F3 62.0(2) . . . . ?
O4 S1 C33 F3 -177.76(19) . . . . ?
O3 S1 C33 F1 -179.64(17) . . . . ?
O2 S1 C33 F1 -59.1(2) . . . . ?
O4 S1 C33 F1 61.1(2) . . . . ?
O3 S1 C33 F2 61.63(19) . . . . ?
O2 S1 C33 F2 -177.86(19) . . . . ?
O4 S1 C33 F2 -57.6(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C21 C20 C19 C18 1.0(3) . . . . ?
N3 C28 C29 C30 1.7(3) . . . . ?
C31 C30 C29 C28 0.6(3) . . . . ?
Cl1 C30 C29 C28 -179.01(16) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126839
