#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302630.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_4302630
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 H35 Cl2 Cu F3 N3 O4 S'
_chemical_formula_sum            'C33 H35 Cl2 Cu F3 N3 O4 S'
_chemical_formula_weight         761.14
_chemical_name_common            08031s
_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                100.573(4)
_cell_angle_beta                 106.928(4)
_cell_angle_gamma                108.802(4)
_cell_formula_units_Z            2
_cell_length_a                   12.019(3)
_cell_length_b                   13.674(4)
_cell_length_c                   14.148(4)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.92
_cell_volume                     2004.6(10)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17049
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.877423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,R.Blessing,1995
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.6920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6060
_reflns_number_total             7049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900435p_si_001_2.cif
_cod_data_source_block           08031s
_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_original_cell_volume        2004.6(9)
_cod_database_code               4302630
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 0.97784(2) 0.338320(19) 0.199605(19) 0.03624(9) Uani 1 1 d . . .
S1 S 1.28092(5) 0.25511(4) -0.25757(4) 0.03978(13) Uani 1 1 d . . .
Cl2 Cl 0.82073(7) 0.46481(6) 0.20374(5) 0.06599(19) Uani 1 1 d . . .
Cl1 Cl 0.93640(7) 0.33308(6) -0.10810(6) 0.0686(2) Uani 1 1 d . . .
N2 N 1.13452(14) 0.39154(12) 0.33784(12) 0.0287(3) Uani 1 1 d . . .
N3 N 0.86187(15) 0.40342(14) 0.03559(14) 0.0405(4) Uani 1 1 d . . .
N1 N 0.92201(14) 0.21793(12) 0.25521(12) 0.0308(3) Uani 1 1 d . . .
O1 O 0.97231(13) 0.41067(13) 0.09884(13) 0.0526(4) Uani 1 1 d . . .
C16 C 1.24750(17) 0.48658(15) 0.36441(14) 0.0303(4) Uani 1 1 d . . .
C21 C 1.34802(18) 0.47567(17) 0.33850(15) 0.0342(4) Uani 1 1 d . . .
C17 C 1.24804(18) 0.58818(16) 0.40546(15) 0.0335(4) Uani 1 1 d . . .
O3 O 1.16106(17) 0.19696(16) -0.34227(14) 0.0695(5) Uani 1 1 d . . .
C4 C 0.9725(2) 0.15286(16) 0.40094(16) 0.0370(4) Uani 1 1 d . . .
H4A H 1.0290 0.1622 0.4680 0.044 Uiso 1 1 calc R . .
C6 C 0.73244(18) 0.12375(15) 0.10089(17) 0.0377(5) Uani 1 1 d . . .
O2 O 1.36489(15) 0.20022(13) -0.24788(14) 0.0544(4) Uani 1 1 d . . .
C5 C 1.00182(17) 0.22873(15) 0.34995(15) 0.0300(4) Uani 1 1 d . . .
C15 C 1.2224(2) 0.34316(19) 0.49389(17) 0.0463(5) Uani 1 1 d . . .
H15A H 1.2954 0.4116 0.5125 0.070 Uiso 1 1 calc R . .
H15B H 1.2495 0.2828 0.4873 0.070 Uiso 1 1 calc R . .
H15C H 1.1869 0.3453 0.5481 0.070 Uiso 1 1 calc R . .
F3 F 1.16123(18) 0.29818(15) -0.13773(17) 0.0911(6) Uani 1 1 d . . .
F2 F 1.1916(2) 0.15319(13) -0.13890(16) 0.0929(6) Uani 1 1 d . . .
C3 C 0.8584(2) 0.06261(17) 0.35171(18) 0.0447(5) Uani 1 1 d . . .
H3A H 0.8363 0.0087 0.3846 0.054 Uiso 1 1 calc R . .
F1 F 1.3468(2) 0.30965(17) -0.05651(13) 0.0932(6) Uani 1 1 d . . .
C20 C 1.44992(19) 0.57008(19) 0.35477(16) 0.0406(5) Uani 1 1 d . . .
H20A H 1.5187 0.5651 0.3371 0.049 Uiso 1 1 calc R . .
C18 C 1.3541(2) 0.68010(17) 0.42212(17) 0.0418(5) Uani 1 1 d . . .
H18A H 1.3582 0.7500 0.4518 0.050 Uiso 1 1 calc R . .
C14 C 1.12374(17) 0.32759(15) 0.39313(15) 0.0310(4) Uani 1 1 d . . .
C11 C 0.6252(2) 0.14866(17) 0.08533(19) 0.0479(6) Uani 1 1 d . . .
C22 C 1.1383(2) 0.59751(17) 0.43326(16) 0.0387(5) Uani 1 1 d . . .
H22A H 1.0624 0.5281 0.3924 0.046 Uiso 1 1 calc R . .
C31 C 0.6717(2) 0.43224(19) 0.0078(2) 0.0512(6) Uani 1 1 d . . .
H31A H 0.6155 0.4520 0.0346 0.061 Uiso 1 1 calc R . .
C1 C 0.81110(18) 0.13015(15) 0.20750(16) 0.0349(4) Uani 1 1 d . . .
C28 C 0.8329(2) 0.37298(18) -0.06840(18) 0.0469(5) Uani 1 1 d . . .
C32 C 0.7804(2) 0.43153(17) 0.07333(17) 0.0428(5) Uani 1 1 d . . .
C25 C 1.3432(2) 0.36511(18) 0.28924(17) 0.0425(5) Uani 1 1 d . . .
H25A H 1.2880 0.3112 0.3129 0.051 Uiso 1 1 calc R . .
C19 C 1.45324(19) 0.67087(19) 0.39606(17) 0.0447(5) Uani 1 1 d . . .
H19A H 1.5241 0.7343 0.4067 0.054 Uiso 1 1 calc R . .
C30 C 0.6448(2) 0.4041(2) -0.0971(2) 0.0578(7) Uani 1 1 d . . .
H30A H 0.5702 0.4051 -0.1433 0.069 Uiso 1 1 calc R . .
C7 C 0.7696(2) 0.09592(18) 0.01866(18) 0.0451(5) Uani 1 1 d . . .
C10 C 0.5586(2) 0.14714(18) -0.0145(2) 0.0590(7) Uani 1 1 d . . .
H10A H 0.4860 0.1642 -0.0265 0.071 Uiso 1 1 calc R . .
C24 C 1.1042(3) 0.6892(2) 0.4057(2) 0.0574(6) Uani 1 1 d . . .
H24A H 1.0348 0.6924 0.4274 0.086 Uiso 1 1 calc R . .
H24B H 1.0775 0.6761 0.3306 0.086 Uiso 1 1 calc R . .
H24C H 1.1784 0.7581 0.4415 0.086 Uiso 1 1 calc R . .
C9 C 0.5955(2) 0.1216(2) -0.0953(2) 0.0614(7) Uani 1 1 d . . .
H9A H 0.5496 0.1222 -0.1622 0.074 Uiso 1 1 calc R . .
C29 C 0.7258(2) 0.3745(2) -0.13501(19) 0.0557(6) Uani 1 1 d . . .
H29A H 0.7074 0.3551 -0.2075 0.067 Uiso 1 1 calc R . .
C33 C 1.2419(3) 0.2532(2) -0.1425(2) 0.0574(6) Uani 1 1 d . . .
C8 C 0.6991(2) 0.0951(2) -0.07948(19) 0.0562(6) Uani 1 1 d . . .
H8A H 0.7231 0.0760 -0.1362 0.067 Uiso 1 1 calc R . .
C27 C 1.4734(3) 0.3601(2) 0.3237(2) 0.0644(7) Uani 1 1 d . . .
H27A H 1.5116 0.3836 0.3997 0.097 Uiso 1 1 calc R . .
H27B H 1.5281 0.4081 0.2971 0.097 Uiso 1 1 calc R . .
H27C H 1.4642 0.2855 0.2964 0.097 Uiso 1 1 calc R . .
C13 C 0.5832(2) 0.1782(2) 0.1727(2) 0.0676(8) Uani 1 1 d . . .
H13A H 0.5025 0.1856 0.1452 0.101 Uiso 1 1 calc R . .
H13B H 0.6475 0.2471 0.2234 0.101 Uiso 1 1 calc R . .
H13C H 0.5721 0.1212 0.2064 0.101 Uiso 1 1 calc R . .
C2 C 0.7777(2) 0.05149(16) 0.25548(18) 0.0422(5) Uani 1 1 d . . .
H2A H 0.6992 -0.0098 0.2217 0.051 Uiso 1 1 calc R . .
C12 C 0.8827(2) 0.0669(2) 0.0326(2) 0.0587(7) Uani 1 1 d . . .
H12A H 0.8888 0.0446 -0.0350 0.088 Uiso 1 1 calc R . .
H12B H 0.8730 0.0071 0.0628 0.088 Uiso 1 1 calc R . .
H12C H 0.9599 0.1302 0.0790 0.088 Uiso 1 1 calc R . .
C26 C 1.2816(3) 0.3325(2) 0.1718(2) 0.0731(8) Uani 1 1 d . . .
H26A H 1.1974 0.3348 0.1522 0.110 Uiso 1 1 calc R . .
H26B H 1.2731 0.2587 0.1416 0.110 Uiso 1 1 calc R . .
H26C H 1.3344 0.3829 0.1459 0.110 Uiso 1 1 calc R . .
C23 C 1.1660(3) 0.6092(2) 0.5483(2) 0.0610(7) Uani 1 1 d . . .
H23A H 1.1935 0.5525 0.5658 0.092 Uiso 1 1 calc R . .
H23B H 1.0889 0.6019 0.5622 0.092 Uiso 1 1 calc R . .
H23C H 1.2332 0.6806 0.5905 0.092 Uiso 1 1 calc R . .
O4 O 1.33912(15) 0.36914(13) -0.24272(14) 0.0557(4) 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'
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 N1 156.02(7) . . ?
O1 Cu1 N2 122.86(6) . . ?
N1 Cu1 N2 80.58(6) . . ?
O2 S1 O3 114.42(12) . . ?
O2 S1 O4 115.20(10) . . ?
O3 S1 O4 115.71(11) . . ?
O2 S1 C33 102.65(11) . . ?
O3 S1 C33 104.09(13) . . ?
O4 S1 C33 102.20(11) . . ?
C14 N2 C16 123.17(15) . . ?
C14 N2 Cu1 113.57(12) . . ?
C16 N2 Cu1 123.10(11) . . ?
O1 N3 C28 119.08(19) . . ?
O1 N3 C32 121.27(19) . . ?
C28 N3 C32 119.55(18) . . ?
C1 N1 C5 119.72(17) . . ?
C1 N1 Cu1 124.92(13) . . ?
C5 N1 Cu1 115.33(12) . . ?
N3 O1 Cu1 120.24(12) . . ?
C17 C16 C21 122.17(17) . . ?
C17 C16 N2 118.43(16) . . ?
C21 C16 N2 119.05(17) . . ?
C20 C21 C16 117.56(19) . . ?
C20 C21 C25 120.84(19) . . ?
C16 C21 C25 121.52(18) . . ?
C18 C17 C16 117.71(19) . . ?
C18 C17 C22 121.25(19) . . ?
C16 C17 C22 121.03(17) . . ?
C5 C4 C3 118.33(19) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C7 C6 C11 120.9(2) . . ?
C7 C6 C1 119.03(18) . . ?
C11 C6 C1 120.0(2) . . ?
N1 C5 C4 121.85(18) . . ?
N1 C5 C14 114.65(16) . . ?
C4 C5 C14 123.49(17) . . ?
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 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
N2 C14 C15 125.29(17) . . ?
N2 C14 C5 115.75(16) . . ?
C15 C14 C5 118.95(17) . . ?
C10 C11 C6 118.0(2) . . ?
C10 C11 C13 120.3(2) . . ?
C6 C11 C13 121.8(2) . . ?
C17 C22 C24 113.34(18) . . ?
C17 C22 C23 110.51(18) . . ?
C24 C22 C23 110.5(2) . . ?
C17 C22 H22A 107.4 . . ?
C24 C22 H22A 107.4 . . ?
C23 C22 H22A 107.4 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
N1 C1 C2 120.53(19) . . ?
N1 C1 C6 115.36(17) . . ?
C2 C1 C6 124.08(18) . . ?
N3 C28 C29 120.5(2) . . ?
N3 C28 Cl1 116.00(17) . . ?
C29 C28 Cl1 123.5(2) . . ?
N3 C32 C31 120.8(2) . . ?
N3 C32 Cl2 116.85(16) . . ?
C31 C32 Cl2 122.3(2) . . ?
C26 C25 C21 110.56(19) . . ?
C26 C25 C27 111.5(2) . . ?
C21 C25 C27 112.5(2) . . ?
C26 C25 H25A 107.4 . . ?
C21 C25 H25A 107.4 . . ?
C27 C25 H25A 107.4 . . ?
C20 C19 C18 120.34(19) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C6 C7 C8 118.6(2) . . ?
C6 C7 C12 122.1(2) . . ?
C8 C7 C12 119.2(2) . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
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 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
F3 C33 F2 107.5(2) . . ?
F3 C33 F1 106.6(2) . . ?
F2 C33 F1 108.3(2) . . ?
F3 C33 S1 112.52(19) . . ?
F2 C33 S1 111.67(18) . . ?
F1 C33 S1 110.04(18) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
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 . . ?
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 . . ?
C3 C2 C1 119.76(19) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
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 . . ?
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 1.8763(15) . ?
Cu1 N1 1.9621(16) . ?
Cu1 N2 2.0857(15) . ?
S1 O2 1.4305(17) . ?
S1 O3 1.4318(18) . ?
S1 O4 1.4338(17) . ?
S1 C33 1.824(3) . ?
Cl2 C32 1.696(2) . ?
Cl1 C28 1.701(3) . ?
N2 C14 1.277(2) . ?
N2 C16 1.435(2) . ?
N3 O1 1.328(2) . ?
N3 C28 1.357(3) . ?
N3 C32 1.365(3) . ?
N1 C1 1.349(2) . ?
N1 C5 1.351(2) . ?
C16 C17 1.401(3) . ?
C16 C21 1.404(3) . ?
C21 C20 1.388(3) . ?
C21 C25 1.519(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.517(3) . ?
C4 C5 1.381(3) . ?
C4 C3 1.388(3) . ?
C4 H4A 0.9500 . ?
C6 C7 1.395(3) . ?
C6 C11 1.405(3) . ?
C6 C1 1.498(3) . ?
C5 C14 1.499(3) . ?
C15 C14 1.491(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F3 C33 1.315(3) . ?
F2 C33 1.323(3) . ?
C3 C2 1.370(3) . ?
C3 H3A 0.9500 . ?
F1 C33 1.342(3) . ?
C20 C19 1.378(3) . ?
C20 H20A 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18A 0.9500 . ?
C11 C10 1.399(4) . ?
C11 C13 1.502(4) . ?
C22 C24 1.519(3) . ?
C22 C23 1.529(3) . ?
C22 H22A 1.0000 . ?
C31 C32 1.368(3) . ?
C31 C30 1.374(4) . ?
C31 H31A 0.9500 . ?
C1 C2 1.388(3) . ?
C28 C29 1.366(3) . ?
C25 C26 1.519(3) . ?
C25 C27 1.527(3) . ?
C25 H25A 1.0000 . ?
C19 H19A 0.9500 . ?
C30 C29 1.369(4) . ?
C30 H30A 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.505(3) . ?
C10 C9 1.369(4) . ?
C10 H10A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 C8 1.374(4) . ?
C9 H9A 0.9500 . ?
C29 H29A 0.9500 . ?
C8 H8A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 H2A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 N2 C14 -175.46(13) . . . . ?
N1 Cu1 N2 C14 -0.96(13) . . . . ?
O1 Cu1 N2 C16 0.04(17) . . . . ?
N1 Cu1 N2 C16 174.54(15) . . . . ?
O1 Cu1 N1 C1 -10.7(3) . . . . ?
N2 Cu1 N1 C1 -179.32(16) . . . . ?
O1 Cu1 N1 C5 171.34(16) . . . . ?
N2 Cu1 N1 C5 2.76(13) . . . . ?
C28 N3 O1 Cu1 -127.57(17) . . . . ?
C32 N3 O1 Cu1 56.0(2) . . . . ?
N1 Cu1 O1 N3 40.4(3) . . . . ?
N2 Cu1 O1 N3 -153.07(14) . . . . ?
C14 N2 C16 C17 -104.1(2) . . . . ?
Cu1 N2 C16 C17 80.81(19) . . . . ?
C14 N2 C16 C21 82.5(2) . . . . ?
Cu1 N2 C16 C21 -92.57(18) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
N2 C16 C21 C20 173.01(16) . . . . ?
C17 C16 C21 C25 -177.01(18) . . . . ?
N2 C16 C21 C25 -3.9(3) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
N2 C16 C17 C18 -174.35(17) . . . . ?
C21 C16 C17 C22 -179.70(18) . . . . ?
N2 C16 C17 C22 7.1(3) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
Cu1 N1 C5 C4 177.02(14) . . . . ?
C1 N1 C5 C14 177.98(16) . . . . ?
Cu1 N1 C5 C14 -4.0(2) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 C14 -177.89(18) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C16 C21 C20 C19 0.8(3) . . . . ?
C25 C21 C20 C19 177.73(19) . . . . ?
C16 C17 C18 C19 1.8(3) . . . . ?
C22 C17 C18 C19 -179.65(19) . . . . ?
C16 N2 C14 C15 2.5(3) . . . . ?
Cu1 N2 C14 C15 177.98(17) . . . . ?
C16 N2 C14 C5 -176.35(16) . . . . ?
Cu1 N2 C14 C5 -0.9(2) . . . . ?
N1 C5 C14 N2 3.2(2) . . . . ?
C4 C5 C14 N2 -177.84(18) . . . . ?
N1 C5 C14 C15 -175.73(18) . . . . ?
C4 C5 C14 C15 3.2(3) . . . . ?
C7 C6 C11 C10 -1.4(3) . . . . ?
C1 C6 C11 C10 176.67(19) . . . . ?
C7 C6 C11 C13 179.7(2) . . . . ?
C1 C6 C11 C13 -2.2(3) . . . . ?
C18 C17 C22 C24 40.9(3) . . . . ?
C16 C17 C22 C24 -140.6(2) . . . . ?
C18 C17 C22 C23 -83.7(3) . . . . ?
C16 C17 C22 C23 94.7(2) . . . . ?
C5 N1 C1 C2 0.7(3) . . . . ?
Cu1 N1 C1 C2 -177.09(15) . . . . ?
C5 N1 C1 C6 -177.40(17) . . . . ?
Cu1 N1 C1 C6 4.8(2) . . . . ?
C7 C6 C1 N1 74.3(2) . . . . ?
C11 C6 C1 N1 -103.8(2) . . . . ?
C7 C6 C1 C2 -103.8(2) . . . . ?
C11 C6 C1 C2 78.1(3) . . . . ?
O1 N3 C28 C29 -173.85(19) . . . . ?
C32 N3 C28 C29 2.6(3) . . . . ?
O1 N3 C28 Cl1 6.6(2) . . . . ?
C32 N3 C28 Cl1 -176.87(15) . . . . ?
O1 N3 C32 C31 174.62(19) . . . . ?
C28 N3 C32 C31 -1.8(3) . . . . ?
O1 N3 C32 Cl2 -5.5(3) . . . . ?
C28 N3 C32 Cl2 178.13(16) . . . . ?
C30 C31 C32 N3 0.1(3) . . . . ?
C30 C31 C32 Cl2 -179.83(18) . . . . ?
C20 C21 C25 C26 -88.2(3) . . . . ?
C16 C21 C25 C26 88.6(3) . . . . ?
C20 C21 C25 C27 37.1(3) . . . . ?
C16 C21 C25 C27 -146.1(2) . . . . ?
C21 C20 C19 C18 -0.2(3) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C32 C31 C30 C29 0.8(3) . . . . ?
C11 C6 C7 C8 1.1(3) . . . . ?
C1 C6 C7 C8 -177.02(19) . . . . ?
C11 C6 C7 C12 -178.9(2) . . . . ?
C1 C6 C7 C12 3.0(3) . . . . ?
C6 C11 C10 C9 0.4(3) . . . . ?
C13 C11 C10 C9 179.3(2) . . . . ?
C11 C10 C9 C8 1.0(4) . . . . ?
N3 C28 C29 C30 -1.8(3) . . . . ?
Cl1 C28 C29 C30 177.68(19) . . . . ?
C31 C30 C29 C28 0.1(4) . . . . ?
O2 S1 C33 F3 -178.31(19) . . . . ?
O3 S1 C33 F3 -58.8(2) . . . . ?
O4 S1 C33 F3 62.0(2) . . . . ?
O2 S1 C33 F2 -57.3(2) . . . . ?
O3 S1 C33 F2 62.3(2) . . . . ?
O4 S1 C33 F2 -177.0(2) . . . . ?
O2 S1 C33 F1 63.0(2) . . . . ?
O3 S1 C33 F1 -177.48(18) . . . . ?
O4 S1 C33 F1 -56.7(2) . . . . ?
C10 C9 C8 C7 -1.3(4) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C12 C7 C8 C9 -179.7(2) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
C6 C1 C2 C3 177.5(2) . . . . ?
loop_
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1 PubChem 139126840
