# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ydkr
_database_code_depnum_ccdc_archive 'CCDC 2389504'
loop_
_audit_author_name
_audit_author_address
'XIN ZHENG'
;Hokkaido University
Japan
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu(TFSI)2(bip)2
_chemical_formula_moiety         'C18 H24 Cu N8, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C22 H24 Cu F12 N10 O8 S4'
_chemical_formula_weight         976.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3863(2)
_cell_length_b                   13.1630(2)
_cell_length_c                   14.3802(4)
_cell_angle_alpha                90.6959(18)
_cell_angle_beta                 101.511(2)
_cell_angle_gamma                104.7863(18)
_cell_volume                     1858.52(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16594
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      148.934
_cell_measurement_theta_min      6.982
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    4.033
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22400
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.404
_diffrn_reflns_theta_min         3.143
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Rigaku Micro Max-007 HF'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6654
_reflns_number_total             7137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.055
_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)+(0.0973P)²+1.8777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C14(H14A,H14B), C13(H13A,H13B), C6(H6A,H6B),
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C7(H7), C17(H17), C10(H10), C9(H9), C3(H3), C2(H2), C8(H8),
 C11(H11), C16(H16), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.01692(4) 0.77094(3) 0.74070(3) 0.03503(16) Uani 1 1 d . . . . .
S3 S -0.25952(7) 0.75734(6) 0.50372(5) 0.0406(2) Uani 1 1 d . . . . .
S1 S 0.28449(8) 0.75756(7) 0.98369(6) 0.0462(2) Uani 1 1 d . . . . .
S2 S 0.21853(8) 0.85785(6) 1.13435(6) 0.0457(2) Uani 1 1 d . . . . .
S4 S -0.24231(9) 0.61202(7) 0.36580(6) 0.0490(2) Uani 1 1 d . . . . .
O5 O -0.1392(2) 0.7685(2) 0.57591(16) 0.0500(5) Uani 1 1 d . . . . .
O1 O 0.1693(3) 0.7674(2) 0.91523(17) 0.0566(6) Uani 1 1 d . . . . .
O3 O 0.1440(3) 0.9140(2) 1.06947(17) 0.0527(6) Uani 1 1 d . . . . .
N1 N -0.1328(2) 0.77527(19) 0.80695(17) 0.0373(5) Uani 1 1 d . . . . .
N5 N 0.1644(3) 0.76882(19) 0.66974(18) 0.0382(5) Uani 1 1 d . . . . .
N3 N 0.0794(2) 0.92728(19) 0.75377(17) 0.0374(5) Uani 1 1 d . . . . .
N7 N -0.0407(3) 0.61523(19) 0.73537(17) 0.0376(5) Uani 1 1 d . . . . .
F6 F 0.4482(3) 0.9165(2) 1.25923(17) 0.0737(7) Uani 1 1 d . . . . .
N8 N -0.1056(3) 0.4502(2) 0.68025(17) 0.0393(5) Uani 1 1 d . . . . .
N4 N 0.2054(3) 1.08957(19) 0.79046(16) 0.0370(5) Uani 1 1 d . . . . .
N6 N 0.2809(2) 0.78799(19) 0.55702(17) 0.0377(5) Uani 1 1 d . . . . .
F9 F -0.3564(3) 0.8966(2) 0.40346(17) 0.0771(7) Uani 1 1 d . . . . .
F7 F -0.1449(3) 0.94915(19) 0.4654(2) 0.0740(7) Uani 1 1 d . . . . .
O6 O -0.3866(3) 0.7102(2) 0.52717(19) 0.0612(7) Uani 1 1 d . . . . .
F4 F 0.4420(3) 1.0037(2) 1.1358(2) 0.0840(8) Uani 1 1 d . . . . .
F8 F -0.2912(3) 0.9360(2) 0.55294(18) 0.0748(7) Uani 1 1 d . . . . .
N2 N -0.2338(2) 0.8080(2) 0.91911(17) 0.0376(5) Uani 1 1 d . . . . .
O7 O -0.1911(3) 0.5502(2) 0.4378(2) 0.0701(8) Uani 1 1 d . . . . .
O8 O -0.1899(3) 0.6227(3) 0.28041(19) 0.0660(7) Uani 1 1 d . . . . .
O2 O 0.4139(3) 0.8002(3) 0.9632(3) 0.0837(10) Uani 1 1 d . . . . .
F12 F -0.4308(3) 0.4555(2) 0.2727(2) 0.0870(9) Uani 1 1 d . . . . .
F10 F -0.4838(3) 0.5140(2) 0.3938(2) 0.0913(9) Uani 1 1 d . . . . .
C1 C -0.1168(3) 0.8263(2) 0.8902(2) 0.0356(6) Uani 1 1 d . . . . .
H1 H -0.032887 0.870229 0.924590 0.043 Uiso 1 1 calc R U . . .
F2 F 0.1540(4) 0.5645(2) 1.0055(2) 0.0968(10) Uani 1 1 d . . . . .
C5 C -0.2859(3) 0.7719(2) 1.0785(2) 0.0413(6) Uani 1 1 d . . . . .
H5A H -0.206374 0.743110 1.099670 0.050 Uiso 1 1 calc R U . . .
H5B H -0.364252 0.712991 1.048304 0.050 Uiso 1 1 calc R U . . .
C15 C -0.0579(3) 0.5500(2) 0.6606(2) 0.0375(6) Uani 1 1 d . . . . .
H15 H -0.038873 0.571367 0.600838 0.045 Uiso 1 1 calc R U . . .
F11 F -0.4870(3) 0.6007(2) 0.2690(2) 0.0889(9) Uani 1 1 d . . . . .
C4 C -0.2546(3) 0.8528(2) 1.0068(2) 0.0398(6) Uani 1 1 d . . . . .
H4A H -0.330731 0.886286 0.990902 0.048 Uiso 1 1 calc R U . . .
H4B H -0.171590 0.908372 1.035882 0.048 Uiso 1 1 calc R U . . .
O4 O 0.1616(3) 0.8125(2) 1.2119(2) 0.0674(7) Uani 1 1 d . . . . .
C14 C 0.2871(3) 0.7004(2) 0.4049(2) 0.0395(6) Uani 1 1 d . . . . .
H14A H 0.340217 0.655235 0.440325 0.047 Uiso 1 1 calc R U . . .
H14B H 0.317226 0.714379 0.344079 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2029(3) 0.9871(2) 0.7912(2) 0.0392(6) Uani 1 1 d . . . . .
H7 H 0.279403 0.961047 0.815389 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3140(3) 0.8038(2) 0.4628(2) 0.0417(7) Uani 1 1 d . . . . .
H13A H 0.411279 0.842084 0.470519 0.050 Uiso 1 1 calc R U . . .
H13B H 0.258962 0.847925 0.427741 0.050 Uiso 1 1 calc R U . . .
N9 N -0.2444(3) 0.7237(2) 0.4011(2) 0.0552(7) Uani 1 1 d . . . . .
F5 F 0.3310(3) 1.0307(2) 1.2404(2) 0.0869(9) Uani 1 1 d . . . . .
C17 C -0.0791(4) 0.5536(3) 0.8064(2) 0.0493(8) Uani 1 1 d . . . . .
H17 H -0.078211 0.578691 0.868760 0.059 Uiso 1 1 calc R U . . .
F1 F 0.2764(5) 0.5801(3) 0.9024(2) 0.1118(13) Uani 1 1 d . . . . .
F3 F 0.3690(4) 0.5973(2) 1.0515(2) 0.0907(9) Uani 1 1 d . . . . .
C10 C 0.1684(3) 0.7987(2) 0.5835(2) 0.0393(6) Uani 1 1 d . . . . .
H10 H 0.100076 0.824681 0.544654 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0775(3) 1.0961(3) 0.7507(2) 0.0451(7) Uani 1 1 d . . . . .
H9 H 0.048487 1.158644 0.740352 0.054 Uiso 1 1 calc R U . . .
C3 C -0.2682(3) 0.7218(3) 0.7815(2) 0.0452(7) Uani 1 1 d . . . . .
H3 H -0.310124 0.678391 0.724713 0.054 Uiso 1 1 calc R U . . .
C6 C -0.3193(3) 0.8215(2) 1.1644(2) 0.0429(7) Uani 1 1 d . . . . .
H6A H -0.402094 0.846399 1.143714 0.051 Uiso 1 1 calc R U . . .
H6B H -0.337954 0.767911 1.211113 0.051 Uiso 1 1 calc R U . . .
C2 C -0.3324(3) 0.7411(3) 0.8507(2) 0.0474(8) Uani 1 1 d . . . . .
H2 H -0.426021 0.714132 0.851853 0.057 Uiso 1 1 calc R U . . .
C18 C -0.1364(3) 0.3569(2) 0.6154(2) 0.0393(6) Uani 1 1 d . . . . .
H18A H -0.082776 0.308428 0.643705 0.047 Uiso 1 1 calc R U . . .
H18B H -0.109110 0.378106 0.554907 0.047 Uiso 1 1 calc R U . . .
C8 C 0.0001(3) 0.9961(3) 0.7288(2) 0.0442(7) Uani 1 1 d . . . . .
H8 H -0.094375 0.976288 0.700637 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3529(4) 0.7487(4) 0.6313(3) 0.0635(11) Uani 1 1 d . . . . .
H11 H 0.437912 0.732963 0.634180 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2704(5) 0.6162(3) 0.9871(3) 0.0652(10) Uani 1 1 d . . . . .
N10 N 0.2794(4) 0.7768(3) 1.0914(2) 0.0711(11) Uani 1 1 d . . . . .
C21 C -0.2625(4) 0.8924(3) 0.4779(2) 0.0504(8) Uani 1 1 d . . . . .
C22 C -0.4217(4) 0.5417(3) 0.3229(3) 0.0555(9) Uani 1 1 d . . . . .
C16 C -0.1184(4) 0.4514(3) 0.7736(2) 0.0512(8) Uani 1 1 d . . . . .
H16 H -0.148865 0.392159 0.808206 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2797(4) 0.7368(4) 0.6996(3) 0.0649(11) Uani 1 1 d . . . . .
H12 H 0.304667 0.709962 0.759669 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3693(4) 0.9583(3) 1.1960(3) 0.0549(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.991(2) . ?
Cu1 N5 2.008(2) . ?
Cu1 N3 1.988(2) . ?
Cu1 N7 1.979(2) . ?
S3 O5 1.430(2) . ?
S3 O6 1.416(3) . ?
S3 N9 1.584(3) . ?
S3 C21 1.827(4) . ?
S1 O1 1.425(2) . ?
S1 O2 1.409(3) . ?
S1 C19 1.831(4) . ?
S1 N10 1.579(4) . ?
S2 O3 1.427(2) . ?
S2 O4 1.432(3) . ?
S2 N10 1.551(3) . ?
S2 C20 1.829(4) . ?
S4 O7 1.427(3) . ?
S4 O8 1.434(3) . ?
S4 N9 1.556(3) . ?
S4 C22 1.832(4) . ?
N1 C1 1.326(4) . ?
N1 C3 1.375(4) . ?
N5 C10 1.311(4) . ?
N5 C12 1.362(5) . ?
N3 C7 1.324(4) . ?
N3 C8 1.378(4) . ?
N7 C15 1.321(4) . ?
N7 C17 1.370(4) . ?
F6 C20 1.321(4) . ?
N8 C15 1.336(4) . ?
N8 C18 1.460(4) . ?
N8 C16 1.376(4) . ?
N4 C7 1.342(4) . ?
N4 C9 1.362(4) . ?
N4 C6 1.469(4) 2_577 ?
N6 C13 1.468(4) . ?
N6 C10 1.338(4) . ?
N6 C11 1.363(5) . ?
F9 C21 1.308(4) . ?
F7 C21 1.307(5) . ?
F4 C20 1.312(5) . ?
F8 C21 1.335(4) . ?
N2 C1 1.327(4) . ?
N2 C4 1.463(3) . ?
N2 C2 1.381(4) . ?
F12 C22 1.310(4) . ?
F10 C22 1.319(5) . ?
C1 H1 0.9500 . ?
F2 C19 1.306(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.512(4) . ?
C5 C6 1.530(4) . ?
C15 H15 0.9500 . ?
F11 C22 1.319(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.520(4) . ?
C14 C18 1.520(4) 2_566 ?
C7 H7 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
F5 C20 1.324(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.351(5) . ?
F1 C19 1.320(5) . ?
F3 C19 1.314(5) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.352(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.358(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2 H2 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.345(5) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?

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 Cu1 N5 177.89(10) . . ?
N3 Cu1 N1 89.93(10) . . ?
N3 Cu1 N5 89.34(10) . . ?
N7 Cu1 N1 89.27(10) . . ?
N7 Cu1 N5 91.57(10) . . ?
N7 Cu1 N3 176.78(10) . . ?
O5 S3 N9 113.99(17) . . ?
O5 S3 C21 104.47(16) . . ?
O6 S3 O5 117.85(16) . . ?
O6 S3 N9 115.41(17) . . ?
O6 S3 C21 105.67(18) . . ?
N9 S3 C21 95.70(17) . . ?
O1 S1 C19 105.94(19) . . ?
O1 S1 N10 116.08(17) . . ?
O2 S1 O1 117.21(19) . . ?
O2 S1 C19 104.0(2) . . ?
O2 S1 N10 113.6(2) . . ?
N10 S1 C19 96.41(19) . . ?
O3 S2 O4 118.84(17) . . ?
O3 S2 N10 117.31(17) . . ?
O3 S2 C20 104.66(16) . . ?
O4 S2 N10 108.2(2) . . ?
O4 S2 C20 101.96(19) . . ?
N10 S2 C20 103.3(2) . . ?
O7 S4 O8 119.17(19) . . ?
O7 S4 N9 115.27(17) . . ?
O7 S4 C22 105.11(19) . . ?
O8 S4 N9 107.53(18) . . ?
O8 S4 C22 103.08(18) . . ?
N9 S4 C22 104.97(18) . . ?
C1 N1 Cu1 125.1(2) . . ?
C1 N1 C3 106.3(2) . . ?
C3 N1 Cu1 128.4(2) . . ?
C10 N5 Cu1 126.3(2) . . ?
C10 N5 C12 105.6(3) . . ?
C12 N5 Cu1 128.1(2) . . ?
C7 N3 Cu1 127.9(2) . . ?
C7 N3 C8 105.6(3) . . ?
C8 N3 Cu1 126.5(2) . . ?
C15 N7 Cu1 126.7(2) . . ?
C15 N7 C17 106.1(2) . . ?
C17 N7 Cu1 127.0(2) . . ?
C15 N8 C18 126.6(3) . . ?
C15 N8 C16 107.1(2) . . ?
C16 N8 C18 126.3(3) . . ?
C7 N4 C9 107.6(3) . . ?
C7 N4 C6 126.6(3) . 2_577 ?
C9 N4 C6 125.3(3) . 2_577 ?
C10 N6 C13 126.9(3) . . ?
C10 N6 C11 106.9(3) . . ?
C11 N6 C13 125.9(3) . . ?
C1 N2 C4 125.9(2) . . ?
C1 N2 C2 107.8(2) . . ?
C2 N2 C4 126.3(3) . . ?
N1 C1 N2 111.0(2) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.5(3) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N7 C15 N8 111.1(3) . . ?
N7 C15 H15 124.5 . . ?
N8 C15 H15 124.5 . . ?
N2 C4 C5 113.1(2) . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C18 110.8(2) . 2_566 ?
C18 C14 H14A 109.5 2_566 . ?
C18 C14 H14B 109.5 2_566 . ?
N3 C7 N4 110.9(3) . . ?
N3 C7 H7 124.5 . . ?
N4 C7 H7 124.5 . . ?
N6 C13 C14 112.2(2) . . ?
N6 C13 H13A 109.2 . . ?
N6 C13 H13B 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
S4 N9 S3 126.3(2) . . ?
N7 C17 H17 125.4 . . ?
C16 C17 N7 109.2(3) . . ?
C16 C17 H17 125.4 . . ?
N5 C10 N6 111.4(3) . . ?
N5 C10 H10 124.3 . . ?
N6 C10 H10 124.3 . . ?
N4 C9 H9 126.8 . . ?
C8 C9 N4 106.5(3) . . ?
C8 C9 H9 126.8 . . ?
N1 C3 H3 125.5 . . ?
C2 C3 N1 108.9(3) . . ?
C2 C3 H3 125.5 . . ?
N4 C6 C5 110.7(2) 2_577 . ?
N4 C6 H6A 109.5 2_577 . ?
N4 C6 H6B 109.5 2_577 . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C2 H2 127.0 . . ?
C3 C2 N2 106.0(3) . . ?
C3 C2 H2 127.0 . . ?
N8 C18 C14 111.8(2) . 2_566 ?
N8 C18 H18A 109.3 . . ?
N8 C18 H18B 109.3 . . ?
C14 C18 H18A 109.3 2_566 . ?
C14 C18 H18B 109.3 2_566 . ?
H18A C18 H18B 107.9 . . ?
N3 C8 H8 125.3 . . ?
C9 C8 N3 109.4(3) . . ?
C9 C8 H8 125.3 . . ?
N6 C11 H11 126.9 . . ?
C12 C11 N6 106.3(3) . . ?
C12 C11 H11 126.9 . . ?
F2 C19 S1 111.6(3) . . ?
F2 C19 F1 107.4(4) . . ?
F2 C19 F3 108.5(4) . . ?
F1 C19 S1 108.4(3) . . ?
F3 C19 S1 111.3(3) . . ?
F3 C19 F1 109.5(4) . . ?
S2 N10 S1 127.6(2) . . ?
F9 C21 S3 112.5(3) . . ?
F9 C21 F8 107.8(3) . . ?
F7 C21 S3 112.3(3) . . ?
F7 C21 F9 108.9(3) . . ?
F7 C21 F8 107.8(3) . . ?
F8 C21 S3 107.5(3) . . ?
F12 C22 S4 109.8(3) . . ?
F12 C22 F10 107.5(3) . . ?
F12 C22 F11 108.6(3) . . ?
F10 C22 S4 111.7(3) . . ?
F11 C22 S4 110.8(3) . . ?
F11 C22 F10 108.3(4) . . ?
N8 C16 H16 126.8 . . ?
C17 C16 N8 106.4(3) . . ?
C17 C16 H16 126.8 . . ?
N5 C12 H12 125.1 . . ?
C11 C12 N5 109.8(3) . . ?
C11 C12 H12 125.1 . . ?
F6 C20 S2 111.0(3) . . ?
F6 C20 F5 108.8(3) . . ?
F4 C20 S2 110.9(3) . . ?
F4 C20 F6 107.6(3) . . ?
F4 C20 F5 109.0(4) . . ?
F5 C20 S2 109.5(3) . . ?

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 N1 C1 N2 -175.3(2) . . . . ?
Cu1 N1 C3 C2 175.1(2) . . . . ?
Cu1 N5 C10 N6 179.63(19) . . . . ?
Cu1 N5 C12 C11 -179.4(3) . . . . ?
Cu1 N3 C7 N4 -177.95(19) . . . . ?
Cu1 N3 C8 C9 178.3(2) . . . . ?
Cu1 N7 C15 N8 -176.1(2) . . . . ?
Cu1 N7 C17 C16 176.6(3) . . . . ?
O5 S3 N9 S4 74.8(3) . . . . ?
O5 S3 C21 F9 171.0(3) . . . . ?
O5 S3 C21 F7 47.8(3) . . . . ?
O5 S3 C21 F8 -70.6(3) . . . . ?
O1 S1 C19 F2 -55.8(3) . . . . ?
O1 S1 C19 F1 62.4(4) . . . . ?
O1 S1 C19 F3 -177.2(3) . . . . ?
O1 S1 N10 S2 -36.6(4) . . . . ?
O3 S2 N10 S1 8.0(5) . . . . ?
O3 S2 C20 F6 179.9(3) . . . . ?
O3 S2 C20 F4 -60.5(3) . . . . ?
O3 S2 C20 F5 59.7(3) . . . . ?
N1 C3 C2 N2 0.3(4) . . . . ?
N7 C17 C16 N8 -0.7(4) . . . . ?
N4 C9 C8 N3 -0.7(4) . . . . ?
N6 C11 C12 N5 -0.6(5) . . . . ?
O6 S3 N9 S4 -66.2(3) . . . . ?
O6 S3 C21 F9 -64.0(3) . . . . ?
O6 S3 C21 F7 172.8(3) . . . . ?
O6 S3 C21 F8 54.4(3) . . . . ?
O7 S4 N9 S3 -28.6(3) . . . . ?
O7 S4 C22 F12 -71.9(3) . . . . ?
O7 S4 C22 F10 47.3(3) . . . . ?
O7 S4 C22 F11 168.1(3) . . . . ?
O8 S4 N9 S3 -164.2(2) . . . . ?
O8 S4 C22 F12 53.6(3) . . . . ?
O8 S4 C22 F10 172.8(3) . . . . ?
O8 S4 C22 F11 -66.4(3) . . . . ?
O2 S1 C19 F2 -179.9(3) . . . . ?
O2 S1 C19 F1 -61.8(4) . . . . ?
O2 S1 C19 F3 58.7(4) . . . . ?
O2 S1 N10 S2 103.8(4) . . . . ?
C1 N1 C3 C2 -0.4(4) . . . . ?
C1 N2 C4 C5 -111.8(3) . . . . ?
C1 N2 C2 C3 -0.1(4) . . . . ?
C15 N7 C17 C16 0.4(4) . . . . ?
C15 N8 C18 C14 -116.3(3) . . . 2_566 ?
C15 N8 C16 C17 0.8(4) . . . . ?
C4 N2 C1 N1 -178.8(3) . . . . ?
C4 N2 C2 C3 178.6(3) . . . . ?
C4 C5 C6 N4 -58.2(4) . . . 2_577 ?
O4 S2 N10 S1 145.9(3) . . . . ?
O4 S2 C20 F6 55.5(3) . . . . ?
O4 S2 C20 F4 175.1(3) . . . . ?
O4 S2 C20 F5 -64.7(3) . . . . ?
C7 N3 C8 C9 0.7(4) . . . . ?
C7 N4 C9 C8 0.4(3) . . . . ?
C13 N6 C10 N5 173.8(3) . . . . ?
C13 N6 C11 C12 -173.4(3) . . . . ?
N9 S3 C21 F9 54.4(3) . . . . ?
N9 S3 C21 F7 -68.8(3) . . . . ?
N9 S3 C21 F8 172.8(3) . . . . ?
N9 S4 C22 F12 166.1(3) . . . . ?
N9 S4 C22 F10 -74.7(3) . . . . ?
N9 S4 C22 F11 46.1(3) . . . . ?
C17 N7 C15 N8 0.2(4) . . . . ?
C10 N5 C12 C11 0.7(5) . . . . ?
C10 N6 C13 C14 -100.7(3) . . . . ?
C10 N6 C11 C12 0.4(5) . . . . ?
C9 N4 C7 N3 0.0(3) . . . . ?
C3 N1 C1 N2 0.3(4) . . . . ?
C6 N4 C7 N3 172.4(3) 2_577 . . . ?
C6 N4 C9 C8 -172.1(3) 2_577 . . . ?
C6 C5 C4 N2 -174.8(3) . . . . ?
C2 N2 C1 N1 -0.1(4) . . . . ?
C2 N2 C4 C5 69.8(4) . . . . ?
C18 N8 C15 N7 -179.8(3) . . . . ?
C18 N8 C16 C17 180.0(3) . . . . ?
C18 C14 C13 N6 63.4(3) 2_566 . . . ?
C8 N3 C7 N4 -0.4(3) . . . . ?
C11 N6 C13 C14 71.8(4) . . . . ?
C11 N6 C10 N5 0.0(4) . . . . ?
C19 S1 N10 S2 -147.9(4) . . . . ?
N10 S1 C19 F2 63.7(3) . . . . ?
N10 S1 C19 F1 -178.1(4) . . . . ?
N10 S1 C19 F3 -57.7(4) . . . . ?
N10 S2 C20 F6 -56.8(3) . . . . ?
N10 S2 C20 F4 62.8(3) . . . . ?
N10 S2 C20 F5 -176.9(3) . . . . ?
C21 S3 N9 S4 -176.6(3) . . . . ?
C22 S4 N9 S3 86.5(3) . . . . ?
C16 N8 C15 N7 -0.6(4) . . . . ?
C16 N8 C18 C14 64.7(4) . . . 2_566 ?
C12 N5 C10 N6 -0.4(4) . . . . ?
C20 S2 N10 S1 -106.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
