#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:07:18 +0200 (Tue 05 de Sep de 2023) $
#$Revision: 286158 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/25/7062559.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_7062559
loop_
_publ_author_name
'Mandal, Suman'
'Harijan, Dinesh'
'Muduli, Gopendra'
'Subramaniyam, Kalaivanan'
'Rengan, Aravind Kumar'
'Prabusankar, Ganesan'
_publ_section_title
;
 Highly active higher coordinated copper(i)--N-heterocyclic chalcogenone
 catalysed click chemistry
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15027
_journal_page_last               15035
_journal_paper_doi               10.1039/D3NJ01875J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C22 H26 Cu N6 S2, F6 P'
_chemical_formula_sum            'C22 H26 Cu F6 N6 P S2'
_chemical_formula_weight         647.12
_chemical_name_systematic        'Cat 7'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.000(2)
_cell_angle_beta                 110.065(2)
_cell_angle_gamma                111.341(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7935(7)
_cell_length_b                   12.0809(7)
_cell_length_c                   12.2924(7)
_cell_measurement_reflns_used    8696
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.67
_cell_volume                     1417.11(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.907
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.8698.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method CHCl3
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0631P)²+0.9304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4213
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01875j2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7062555--7062561.cif.'
_cod_database_code               7062559
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C9(H9), C20(H20)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19)
1.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23481(4) 0.37166(4) 0.58449(4) 0.06293(17) Uani 1 1 d . . . . .
S1 S 0.06810(9) 0.16981(9) 0.45956(10) 0.0649(3) Uani 1 1 d . . . . .
P1 P 0.25472(10) 0.81805(10) 1.10895(10) 0.0658(3) Uani 1 1 d . . . . .
F1 F 0.1745(3) 0.8781(3) 1.0404(4) 0.1629(18) Uani 1 1 d . . . . .
N1 N -0.1940(3) 0.1259(3) 0.3775(3) 0.0577(7) Uani 1 1 d . . . . .
C1 C -0.0642(3) 0.2016(3) 0.4030(3) 0.0477(7) Uani 1 1 d . . . . .
S2 S 0.46570(8) 0.44946(8) 0.67164(8) 0.0553(2) Uani 1 1 d . . . . .
F2 F 0.3872(3) 0.9536(2) 1.1788(3) 0.1150(10) Uani 1 1 d . . . . .
N2 N -0.0651(3) 0.3023(2) 0.3688(2) 0.0502(6) Uani 1 1 d . . . . .
C2 C -0.2771(4) 0.1754(4) 0.3247(4) 0.0764(12) Uani 1 1 d . . . . .
H2 H -0.371235 0.139248 0.297214 0.092 Uiso 1 1 calc R U . . .
F3 F 0.2171(4) 0.8417(4) 1.2177(3) 0.1652(18) Uani 1 1 d . . . . .
N3 N 0.1666(3) 0.4586(3) 0.4609(3) 0.0577(7) Uani 1 1 d . . . . .
C3 C -0.1988(4) 0.2843(4) 0.3199(4) 0.0715(11) Uani 1 1 d . . . . .
H3 H -0.227971 0.338512 0.289467 0.086 Uiso 1 1 calc R U . . .
F4 F 0.3390(4) 0.7566(3) 1.1807(4) 0.1427(14) Uani 1 1 d . . . . .
N4 N 0.2319(3) 0.4274(3) 0.7588(3) 0.0570(7) Uani 1 1 d . . . . .
C4 C 0.0430(3) 0.4024(3) 0.3647(3) 0.0482(7) Uani 1 1 d . . . . .
F5 F 0.1218(3) 0.6820(2) 1.0389(3) 0.1024(9) Uani 1 1 d . . . . .
N5 N 0.4459(3) 0.6127(2) 0.8497(2) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.0124(4) 0.4357(4) 0.2617(3) 0.0663(10) Uani 1 1 d . . . . .
H5 H -0.075638 0.391987 0.195120 0.080 Uiso 1 1 calc R U . . .
F6 F 0.2944(4) 0.7812(4) 1.0039(4) 0.1363(12) Uani 1 1 d . . . . .
N6 N 0.6100(3) 0.7073(3) 0.8058(3) 0.0531(7) Uani 1 1 d . . . . .
C6 C 0.1154(4) 0.5353(4) 0.2601(4) 0.0737(11) Uani 1 1 d . . . . .
H6 H 0.097800 0.560677 0.192323 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2429(4) 0.5963(4) 0.3580(4) 0.0743(11) Uani 1 1 d . . . . .
H7 H 0.313774 0.664908 0.359483 0.089 Uiso 1 1 calc R U . . .
C8 C 0.2648(4) 0.5543(4) 0.4545(4) 0.0756(11) Uani 1 1 d . . . . .
H8 H 0.353238 0.594477 0.520011 0.091 Uiso 1 1 calc R U . . .
C9 C -0.2402(4) 0.0033(4) 0.3958(4) 0.0728(11) Uani 1 1 d . . . . .
H9 H -0.159470 0.002997 0.454521 0.087 Uiso 1 1 calc R U . . .
C10 C -0.3354(6) -0.0055(6) 0.4540(5) 0.1135(19) Uani 1 1 d . . . . .
H10A H -0.290371 0.068434 0.530180 0.170 Uiso 1 1 calc R U . . .
H10B H -0.359287 -0.081918 0.472144 0.170 Uiso 1 1 calc R U . . .
H10C H -0.416941 -0.008433 0.396789 0.170 Uiso 1 1 calc R U . . .
C11 C -0.3031(5) -0.1063(4) 0.2749(5) 0.0998(15) Uani 1 1 d . . . . .
H11A H -0.380154 -0.105621 0.214461 0.150 Uiso 1 1 calc R U . . .
H11B H -0.333210 -0.185664 0.287516 0.150 Uiso 1 1 calc R U . . .
H11C H -0.236548 -0.098186 0.244769 0.150 Uiso 1 1 calc R U . . .
C12 C 0.5068(3) 0.5910(3) 0.7763(3) 0.0450(7) Uani 1 1 d . . . . .
C13 C 0.6126(4) 0.8009(3) 0.8951(4) 0.0656(9) Uani 1 1 d . . . . .
H13 H 0.673341 0.888405 0.929479 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5127(4) 0.7429(3) 0.9229(3) 0.0616(9) Uani 1 1 d . . . . .
H14 H 0.491470 0.782451 0.980833 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3407(3) 0.5198(3) 0.8634(3) 0.0476(7) Uani 1 1 d . . . . .
C16 C 0.3554(4) 0.5320(4) 0.9823(3) 0.0580(8) Uani 1 1 d . . . . .
H16 H 0.434627 0.596549 1.052742 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2497(4) 0.4463(4) 0.9937(4) 0.0721(11) Uani 1 1 d . . . . .
H17 H 0.255085 0.453770 1.072414 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1368(4) 0.3501(5) 0.8886(4) 0.0779(12) Uani 1 1 d . . . . .
H18 H 0.064758 0.290584 0.894564 0.093 Uiso 1 1 calc R U . . .
C19 C 0.1316(4) 0.3428(4) 0.7731(4) 0.0727(11) Uani 1 1 d . . . . .
H19 H 0.055071 0.276259 0.701821 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7022(4) 0.7328(4) 0.7461(4) 0.0651(10) Uani 1 1 d . . . . .
H20 H 0.688040 0.650083 0.695723 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6643(5) 0.7996(5) 0.6602(4) 0.0844(12) Uani 1 1 d . . . . .
H21A H 0.568474 0.750008 0.602019 0.127 Uiso 1 1 calc R U . . .
H21B H 0.717138 0.808057 0.615015 0.127 Uiso 1 1 calc R U . . .
H21C H 0.683040 0.883225 0.708564 0.127 Uiso 1 1 calc R U . . .
C22 C 0.8493(4) 0.8085(6) 0.8450(5) 0.1048(17) Uani 1 1 d . . . . .
H22A H 0.865685 0.890729 0.894372 0.157 Uiso 1 1 calc R U . . .
H22B H 0.908199 0.820568 0.805717 0.157 Uiso 1 1 calc R U . . .
H22C H 0.868121 0.762641 0.898011 0.157 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
S1 Cu1 S2 128.82(4) . . ?
N3 Cu1 S1 95.92(8) . . ?
N3 Cu1 S2 112.17(8) . . ?
N3 Cu1 N4 116.25(11) . . ?
N4 Cu1 S1 110.66(8) . . ?
N4 Cu1 S2 94.51(8) . . ?
C1 S1 Cu1 98.60(11) . . ?
F1 P1 F2 89.40(17) . . ?
F1 P1 F3 93.1(3) . . ?
F1 P1 F4 179.6(2) . . ?
F1 P1 F5 90.63(18) . . ?
F1 P1 F6 92.9(3) . . ?
F2 P1 F4 90.21(17) . . ?
F2 P1 F5 180.0(3) . . ?
F3 P1 F2 91.6(2) . . ?
F3 P1 F4 86.8(3) . . ?
F3 P1 F5 88.42(17) . . ?
F3 P1 F6 173.3(3) . . ?
F5 P1 F4 89.76(18) . . ?
F6 P1 F2 91.37(19) . . ?
F6 P1 F4 87.1(2) . . ?
F6 P1 F5 88.65(17) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C9 124.3(3) . . ?
C2 N1 C9 125.6(3) . . ?
N1 C1 S1 125.1(2) . . ?
N1 C1 N2 106.1(3) . . ?
N2 C1 S1 128.7(2) . . ?
C12 S2 Cu1 96.45(10) . . ?
C1 N2 C3 108.5(3) . . ?
C1 N2 C4 128.6(3) . . ?
C3 N2 C4 122.3(3) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.7(3) . . ?
C3 C2 H2 126.1 . . ?
C4 N3 Cu1 124.1(2) . . ?
C4 N3 C8 115.9(3) . . ?
C8 N3 Cu1 116.3(2) . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.2 . . ?
C15 N4 Cu1 123.4(2) . . ?
C15 N4 C19 116.4(3) . . ?
C19 N4 Cu1 117.2(3) . . ?
N3 C4 N2 117.8(3) . . ?
N3 C4 C5 123.9(3) . . ?
C5 C4 N2 118.3(3) . . ?
C12 N5 C14 109.2(3) . . ?
C12 N5 C15 127.8(3) . . ?
C14 N5 C15 122.6(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C12 N6 C13 110.0(3) . . ?
C12 N6 C20 125.2(3) . . ?
C13 N6 C20 124.7(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(3) . . ?
C8 C7 H7 120.9 . . ?
N3 C8 C7 124.3(4) . . ?
N3 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
N1 C9 H9 107.9 . . ?
N1 C9 C10 109.7(4) . . ?
N1 C9 C11 110.0(3) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C11 C9 C10 113.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 S2 128.2(2) . . ?
N6 C12 S2 126.2(2) . . ?
N6 C12 N5 105.6(3) . . ?
N6 C13 H13 126.2 . . ?
C14 C13 N6 107.7(3) . . ?
C14 C13 H13 126.2 . . ?
N5 C14 H14 126.2 . . ?
C13 C14 N5 107.5(3) . . ?
C13 C14 H14 126.2 . . ?
N4 C15 N5 117.1(3) . . ?
N4 C15 C16 124.0(3) . . ?
C16 C15 N5 118.9(3) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
N4 C19 C18 123.2(4) . . ?
N4 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
N6 C20 H20 108.2 . . ?
N6 C20 C21 109.3(3) . . ?
N6 C20 C22 110.0(3) . . ?
C21 C20 H20 108.2 . . ?
C21 C20 C22 112.6(4) . . ?
C22 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 S1 2.2476(10) . ?
Cu1 S2 2.2721(9) . ?
Cu1 N3 2.120(3) . ?
Cu1 N4 2.124(3) . ?
S1 C1 1.694(3) . ?
P1 F1 1.529(3) . ?
P1 F2 1.579(3) . ?
P1 F3 1.551(3) . ?
P1 F4 1.589(3) . ?
P1 F5 1.584(2) . ?
P1 F6 1.553(3) . ?
N1 C1 1.345(4) . ?
N1 C2 1.375(4) . ?
N1 C9 1.475(4) . ?
C1 N2 1.369(4) . ?
S2 C12 1.694(3) . ?
N2 C3 1.393(4) . ?
N2 C4 1.428(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.332(5) . ?
N3 C4 1.322(4) . ?
N3 C8 1.345(4) . ?
C3 H3 0.9300 . ?
N4 C15 1.332(4) . ?
N4 C19 1.346(4) . ?
C4 C5 1.378(4) . ?
N5 C12 1.372(4) . ?
N5 C14 1.389(4) . ?
N5 C15 1.426(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(5) . ?
N6 C12 1.352(4) . ?
N6 C13 1.385(4) . ?
N6 C20 1.488(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.355(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.510(7) . ?
C9 C11 1.491(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.331(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C21 1.503(6) . ?
C20 C22 1.504(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
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
Cu1 S1 C1 N1 -144.0(3) . . . . ?
Cu1 S1 C1 N2 39.2(3) . . . . ?
Cu1 S2 C12 N5 42.7(3) . . . . ?
Cu1 S2 C12 N6 -138.3(3) . . . . ?
Cu1 N3 C4 N2 24.0(4) . . . . ?
Cu1 N3 C4 C5 -156.7(3) . . . . ?
Cu1 N3 C8 C7 160.5(4) . . . . ?
Cu1 N4 C15 N5 22.1(4) . . . . ?
Cu1 N4 C15 C16 -159.5(3) . . . . ?
Cu1 N4 C19 C18 162.4(3) . . . . ?
S1 C1 N2 C3 176.1(3) . . . . ?
S1 C1 N2 C4 4.3(5) . . . . ?
N1 C1 N2 C3 -1.2(4) . . . . ?
N1 C1 N2 C4 -173.0(3) . . . . ?
N1 C2 C3 N2 0.8(5) . . . . ?
C1 N1 C2 C3 -1.6(5) . . . . ?
C1 N1 C9 C10 137.1(4) . . . . ?
C1 N1 C9 C11 -97.8(4) . . . . ?
C1 N2 C3 C2 0.2(5) . . . . ?
C1 N2 C4 N3 -45.1(5) . . . . ?
C1 N2 C4 C5 135.5(4) . . . . ?
N2 C4 C5 C6 177.6(3) . . . . ?
C2 N1 C1 S1 -175.7(3) . . . . ?
C2 N1 C1 N2 1.7(4) . . . . ?
C2 N1 C9 C10 -47.6(5) . . . . ?
C2 N1 C9 C11 77.5(5) . . . . ?
N3 C4 C5 C6 -1.7(6) . . . . ?
C3 N2 C4 N3 144.1(3) . . . . ?
C3 N2 C4 C5 -35.3(5) . . . . ?
N4 C15 C16 C17 -2.1(5) . . . . ?
C4 N2 C3 C2 172.7(3) . . . . ?
C4 N3 C8 C7 1.3(6) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
N5 C15 C16 C17 176.2(3) . . . . ?
C5 C6 C7 C8 1.2(7) . . . . ?
N6 C13 C14 N5 -0.7(4) . . . . ?
C6 C7 C8 N3 -2.3(7) . . . . ?
C8 N3 C4 N2 -178.5(3) . . . . ?
C8 N3 C4 C5 0.7(5) . . . . ?
C9 N1 C1 S1 0.2(5) . . . . ?
C9 N1 C1 N2 177.7(3) . . . . ?
C9 N1 C2 C3 -177.5(4) . . . . ?
C12 N5 C14 C13 0.2(4) . . . . ?
C12 N5 C15 N4 -48.5(4) . . . . ?
C12 N5 C15 C16 133.0(3) . . . . ?
C12 N6 C13 C14 1.0(4) . . . . ?
C12 N6 C20 C21 106.1(4) . . . . ?
C12 N6 C20 C22 -129.7(4) . . . . ?
C13 N6 C12 S2 -179.9(3) . . . . ?
C13 N6 C12 N5 -0.8(3) . . . . ?
C13 N6 C20 C21 -70.1(5) . . . . ?
C13 N6 C20 C22 54.0(5) . . . . ?
C14 N5 C12 S2 179.5(2) . . . . ?
C14 N5 C12 N6 0.4(3) . . . . ?
C14 N5 C15 N4 138.7(3) . . . . ?
C14 N5 C15 C16 -39.8(4) . . . . ?
C15 N4 C19 C18 1.2(6) . . . . ?
C15 N5 C12 S2 5.9(4) . . . . ?
C15 N5 C12 N6 -173.2(3) . . . . ?
C15 N5 C14 C13 174.2(3) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 N4 -1.0(6) . . . . ?
C19 N4 C15 N5 -178.0(3) . . . . ?
C19 N4 C15 C16 0.4(5) . . . . ?
C20 N6 C12 S2 3.3(5) . . . . ?
C20 N6 C12 N5 -177.5(3) . . . . ?
C20 N6 C13 C14 177.7(3) . . . . ?
