# Supplementary Information (SI) for Dalton Transactions.
# 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_pxy20240121_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2330533'
loop_
_audit_author_name
_audit_author_address
'Xinyang Peng'
;Shannxi Normal University
China
;
_audit_update_record             
;
2024-02-02 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H8 Cu F12 N4'
_chemical_formula_sum            'C24 H8 Cu F12 N4'
_chemical_formula_weight         643.88
_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 0.0033 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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.929(4)
_cell_length_b                   4.2898(10)
_cell_length_c                   22.535(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.829(9)
_cell_angle_gamma                90
_cell_volume                     2150.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    153
_cell_measurement_theta_max      26.433
_cell_measurement_theta_min      3.279
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1645 before and 0.1041 after correction.
The Ratio of minimum to maximum transmission is 0.6625.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.2
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.601
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2153
_reflns_number_total             2232
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+3.4754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.524(3)
 0.476(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00S(H00S), C00Z(H00Z)
;
_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
Cu01 Cu 0.000000 0.26417(12) 0.250000 0.01685(18) Uani 1 2 d S T P . .
F003 F 0.19190(11) -0.2080(5) 0.22680(12) 0.0346(6) Uani 1 1 d . . . . .
F005 F 0.12338(11) -0.2218(5) 0.12702(13) 0.0341(6) Uani 1 1 d . . . . .
F007 F -0.11806(11) 0.7472(5) 0.00351(13) 0.0337(6) Uani 1 1 d . . . . .
F009 F 0.17868(11) 0.1836(5) 0.16278(14) 0.0379(6) Uani 1 1 d . . . . .
F00B F -0.18632(12) 0.7515(5) 0.03490(14) 0.0398(7) Uani 1 1 d . . . . .
F00D F -0.17557(12) 0.3540(6) -0.01588(11) 0.0470(7) Uani 1 1 d . . . . .
N00F N 0.08811(11) 0.2661(6) 0.29444(17) 0.0201(5) Uani 1 1 d . . . . .
N00G N 0.00093(15) 0.2629(6) 0.16415(13) 0.0185(5) Uani 1 1 d . . . . .
C00J C 0.04769(14) 0.1682(8) 0.15181(16) 0.0186(6) Uani 1 1 d . . . . .
C00K C 0.10492(13) 0.0972(7) 0.20088(16) 0.0186(6) Uani 1 1 d . . . . .
C00L C 0.02928(16) 0.1927(8) 0.08133(17) 0.0216(7) Uani 1 1 d . . . . .
H00L H 0.052151 0.131884 0.059079 0.026 Uiso 1 1 calc R U . . .
C00N C 0.14984(15) -0.0341(8) 0.17973(17) 0.0208(7) Uani 1 1 d . . . . .
C00O C -0.02626(15) 0.3174(8) 0.05295(16) 0.0208(6) Uani 1 1 d . . . . .
H00O H -0.048948 0.371300 0.007418 0.025 Uiso 1 1 calc R U . . .
C00R C 0.12417(14) 0.3617(8) 0.35806(16) 0.0202(6) Uani 1 1 d . . . . .
C00S C 0.18708(16) 0.2099(8) 0.31746(19) 0.0269(8) Uani 1 1 d . . . . .
H00S H 0.221753 0.154200 0.312569 0.032 Uiso 1 1 calc R U . . .
C00V C -0.04486(14) 0.3538(7) 0.10453(15) 0.0189(6) Uani 1 1 d . . . . .
C00X C 0.12548(14) 0.1740(8) 0.26801(17) 0.0203(6) Uani 1 1 d . . . . .
C00Y C -0.10253(13) 0.4322(7) 0.09574(16) 0.0189(6) Uani 1 1 d . . . . .
C00Z C 0.18652(15) 0.3370(9) 0.37195(17) 0.0255(7) Uani 1 1 d . . . . .
H00Z H 0.220472 0.398306 0.411652 0.031 Uiso 1 1 calc R U . . .
C013 C -0.14557(14) 0.5675(8) 0.02988(17) 0.0216(7) 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
Cu01 N00F 1.960(2) 2 ?
Cu01 N00F 1.960(2) . ?
Cu01 N00G 1.945(2) 2 ?
Cu01 N00G 1.945(2) . ?
F003 C00N 1.333(4) . ?
F005 C00N 1.337(4) . ?
F007 C013 1.336(4) . ?
F009 C00N 1.335(4) . ?
F00B C013 1.331(4) . ?
F00D C013 1.329(4) . ?
N00F C00R 1.367(5) . ?
N00F C00X 1.371(4) . ?
N00G C00J 1.376(4) . ?
N00G C00V 1.370(4) . ?
C00J C00K 1.388(4) . ?
C00J C00L 1.444(5) . ?
C00K C00N 1.510(4) . ?
C00K C00X 1.400(5) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.346(4) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.441(4) . ?
C00R C00Y 1.405(4) 2 ?
C00R C00Z 1.444(4) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.442(5) . ?
C00S C00Z 1.349(5) . ?
C00V C00Y 1.401(4) . ?
C00Y C013 1.501(5) . ?
C00Z H00Z 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
N00F Cu01 N00F 179.52(16) . 2 ?
N00G Cu01 N00F 90.31(15) . 2 ?
N00G Cu01 N00F 89.69(15) . . ?
N00G Cu01 N00F 90.32(15) 2 . ?
N00G Cu01 N00F 89.69(15) 2 2 ?
N00G Cu01 N00G 179.67(16) . 2 ?
C00R N00F Cu01 126.3(2) . . ?
C00R N00F C00X 106.7(2) . . ?
C00X N00F Cu01 127.0(3) . . ?
C00J N00G Cu01 126.4(2) . . ?
C00V N00G Cu01 126.6(2) . . ?
C00V N00G C00J 107.0(2) . . ?
N00G C00J C00K 124.3(3) . . ?
N00G C00J C00L 108.8(3) . . ?
C00K C00J C00L 126.5(3) . . ?
C00J C00K C00N 118.2(3) . . ?
C00J C00K C00X 123.5(3) . . ?
C00X C00K C00N 117.8(3) . . ?
C00J C00L H00L 126.3 . . ?
C00O C00L C00J 107.4(3) . . ?
C00O C00L H00L 126.3 . . ?
F003 C00N F005 105.4(3) . . ?
F003 C00N F009 106.7(3) . . ?
F003 C00N C00K 112.7(3) . . ?
F005 C00N C00K 111.5(3) . . ?
F009 C00N F005 106.3(3) . . ?
F009 C00N C00K 113.6(3) . . ?
C00L C00O H00O 126.4 . . ?
C00L C00O C00V 107.2(3) . . ?
C00V C00O H00O 126.4 . . ?
N00F C00R C00Y 123.4(3) . 2 ?
N00F C00R C00Z 109.8(3) . . ?
C00Y C00R C00Z 126.2(3) 2 . ?
C00X C00S H00S 126.2 . . ?
C00Z C00S H00S 126.2 . . ?
C00Z C00S C00X 107.6(3) . . ?
N00G C00V C00O 109.3(3) . . ?
N00G C00V C00Y 123.7(3) . . ?
C00Y C00V C00O 126.5(3) . . ?
N00F C00X C00K 123.2(3) . . ?
N00F C00X C00S 109.2(3) . . ?
C00K C00X C00S 127.1(3) . . ?
C00R C00Y C013 118.3(3) 2 . ?
C00V C00Y C00R 123.8(3) . 2 ?
C00V C00Y C013 117.6(3) . . ?
C00R C00Z H00Z 126.7 . . ?
C00S C00Z C00R 106.5(3) . . ?
C00S C00Z H00Z 126.7 . . ?
F007 C013 C00Y 112.4(3) . . ?
F00B C013 F007 105.1(3) . . ?
F00B C013 C00Y 112.2(3) . . ?
F00D C013 F007 105.9(3) . . ?
F00D C013 F00B 106.9(3) . . ?
F00D C013 C00Y 113.7(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
Cu01 N00F C00R C00Y 9.4(5) . . . 2 ?
Cu01 N00F C00R C00Z -178.2(2) . . . . ?
Cu01 N00F C00X C00K 7.8(5) . . . . ?
Cu01 N00F C00X C00S -179.5(2) . . . . ?
Cu01 N00G C00J C00K -9.1(5) . . . . ?
Cu01 N00G C00J C00L 177.8(2) . . . . ?
Cu01 N00G C00V C00O 180.0(2) . . . . ?
Cu01 N00G C00V C00Y -7.1(5) . . . . ?
N00F C00R C00Z C00S -3.4(4) . . . . ?
N00G C00J C00K C00N 174.0(3) . . . . ?
N00G C00J C00K C00X -13.7(5) . . . . ?
N00G C00J C00L C00O 3.5(4) . . . . ?
N00G C00V C00Y C00R -14.8(5) . . . 2 ?
N00G C00V C00Y C013 172.1(3) . . . . ?
C00J N00G C00V C00O -0.4(4) . . . . ?
C00J N00G C00V C00Y 172.6(3) . . . . ?
C00J C00K C00N F003 -154.0(3) . . . . ?
C00J C00K C00N F005 -35.7(4) . . . . ?
C00J C00K C00N F009 84.4(4) . . . . ?
C00J C00K C00X N00F 14.3(5) . . . . ?
C00J C00K C00X C00S -157.0(3) . . . . ?
C00J C00L C00O C00V -3.6(3) . . . . ?
C00K C00J C00L C00O -169.4(3) . . . . ?
C00L C00J C00K C00N -14.0(5) . . . . ?
C00L C00J C00K C00X 158.2(3) . . . . ?
C00L C00O C00V N00G 2.6(4) . . . . ?
C00L C00O C00V C00Y -170.1(3) . . . . ?
C00N C00K C00X N00F -173.5(3) . . . . ?
C00N C00K C00X C00S 15.2(5) . . . . ?
C00O C00V C00Y C00R 156.9(3) . . . 2 ?
C00O C00V C00Y C013 -16.1(5) . . . . ?
C00R N00F C00X C00K -171.9(3) . . . . ?
C00R N00F C00X C00S 0.8(4) . . . . ?
C00R C00Y C013 F007 152.0(3) 2 . . . ?
C00R C00Y C013 F00B 33.8(4) 2 . . . ?
C00R C00Y C013 F00D -87.6(4) 2 . . . ?
C00V N00G C00J C00K 171.3(3) . . . . ?
C00V N00G C00J C00L -1.8(4) . . . . ?
C00V C00Y C013 F007 -34.5(4) . . . . ?
C00V C00Y C013 F00B -152.7(3) . . . . ?
C00V C00Y C013 F00D 85.8(4) . . . . ?
C00X N00F C00R C00Y -170.9(3) . . . 2 ?
C00X N00F C00R C00Z 1.5(4) . . . . ?
C00X C00K C00N F003 33.3(4) . . . . ?
C00X C00K C00N F005 151.7(3) . . . . ?
C00X C00K C00N F009 -88.3(4) . . . . ?
C00X C00S C00Z C00R 3.7(4) . . . . ?
C00Y C00R C00Z C00S 168.7(3) 2 . . . ?
C00Z C00S C00X N00F -3.0(4) . . . . ?
C00Z C00S C00X C00K 169.4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.524(3)
2 0.476(3)

