# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2493666'
loop_
_audit_author_name
_audit_author_address
'Zhengyi Di'
;Tianjin Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H1.5 Cu0.125 F0.75 N Si0.125'
_chemical_formula_sum            'C4 H1.50 Cu0.12 F0.75 N Si0.12'
_chemical_formula_weight         89.27
_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'
Si Si 0.0817 0.0704 '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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   15.391
_cell_length_b                   15.391
_cell_length_c                   8.068
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1911.1
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7083
_cell_measurement_temperature    222.00
_cell_measurement_theta_max      59.91
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.663
_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            green
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.1
_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  0.1177
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19574
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         2.647
_diffrn_ambient_temperature      222.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                563
_reflns_number_total             594
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         594
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.161
_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)+(0.1137P)²+6.6761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C2(0.5) C1(0.5) N2(0.25) H2A(0.25) H2B(0.25) H2C(0.25)
4.a Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_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 0.500000 0.500000 0.500000 0.0226(5) Uani 1 16 d S T P . .
Si1 Si 0.500000 0.500000 0.000000 0.0305(8) Uani 1 16 d S T P . .
F1 F 0.500000 0.500000 0.2101(7) 0.0412(14) Uani 1 8 d S T P . .
N1 N 0.500000 0.3693(3) 0.500000 0.0288(12) Uani 1 4 d S T P . .
C3 C 0.500000 0.1871(5) 0.500000 0.0452(19) Uani 1 4 d S T P . .
C4 C 0.500000 0.0907(5) 0.500000 0.051(2) Uani 1 4 d S T P . .
C5 C 0.4217(5) 0.0455(4) 0.500000 0.0600(18) Uani 1 2 d S T P . .
C2 C 0.4547(6) 0.2342(5) 0.3802(10) 0.053(2) Uani 0.5 1 d . . P . .
C1 C 0.4580(5) 0.3243(4) 0.3818(9) 0.0397(16) Uani 0.5 1 d . . P . .
F2 F 0.500000 0.3963(5) 0.000000 0.193(6) Uani 1 4 d S T P . .
N2 N 0.331(2) 0.0826(18) 0.500000 0.185(12) Uani 0.5 2 d S TU P . .
H2A H 0.307411 0.075998 0.398862 0.222 Uiso 0.25 1 calc R U P A -1
H2B H 0.333450 0.139469 0.525576 0.222 Uiso 0.25 1 calc R U P A -1
H2C H 0.298598 0.054515 0.575562 0.222 Uiso 0.25 1 calc R U P A -1


_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 F1 2.339(6) . ?
Cu1 F1 2.339(6) 17_666 ?
Cu1 N1 2.012(5) 17_666 ?
Cu1 N1 2.012(5) 19_566 ?
Cu1 N1 2.012(5) . ?
Cu1 N1 2.012(5) 3_655 ?
Si1 F1 1.695(6) 17_665 ?
Si1 F1 1.695(6) . ?
Si1 F2 1.596(8) 3_655 ?
Si1 F2 1.596(8) 19_565 ?
Si1 F2 1.596(8) . ?
Si1 F2 1.596(8) 17_665 ?
N1 C1 1.344(7) . ?
N1 C1 1.344(7) 5_656 ?
N1 C1 1.344(7) 22_655 ?
N1 C1 1.344(7) 18_556 ?
C3 C4 1.484(10) . ?
C3 C2 1.396(8) . ?
C3 C2 1.396(8) 18_556 ?
C3 C2 1.396(8) 22_655 ?
C3 C2 1.396(8) 5_656 ?
C4 C5 1.392(9) . ?
C4 C5 1.392(9) 5_656 ?
C5 C5 1.400(12) 21 ?
C5 N2 1.51(3) . ?
C2 C2 1.933(17) 18_556 ?
C2 C2 1.395(19) 22_655 ?
C2 C1 1.387(10) . ?
C2 C1 1.931(11) 22_655 ?
C1 C1 1.294(17) 22_655 ?
C1 C1 1.906(14) 18_556 ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 H2C 0.9000 . ?

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
F1 Cu1 F1 180.0 . 17_666 ?
N1 Cu1 F1 90.000(1) 19_566 17_666 ?
N1 Cu1 F1 90.000(1) 19_566 . ?
N1 Cu1 F1 90.000(1) 3_655 . ?
N1 Cu1 F1 90.0 17_666 17_666 ?
N1 Cu1 F1 90.0 . 17_666 ?
N1 Cu1 F1 90.0 17_666 . ?
N1 Cu1 F1 90.0 . . ?
N1 Cu1 F1 90.000(1) 3_655 17_666 ?
N1 Cu1 N1 90.000(1) 19_566 . ?
N1 Cu1 N1 90.0 19_566 17_666 ?
N1 Cu1 N1 180.0 19_566 3_655 ?
N1 Cu1 N1 90.0 3_655 . ?
N1 Cu1 N1 180.0 17_666 . ?
N1 Cu1 N1 90.000(1) 3_655 17_666 ?
F1 Si1 F1 180.0 17_665 . ?
F2 Si1 F1 90.000(1) 19_565 . ?
F2 Si1 F1 90.0 17_665 . ?
F2 Si1 F1 90.000(1) 19_565 17_665 ?
F2 Si1 F1 90.000(1) 3_655 . ?
F2 Si1 F1 90.000(1) 3_655 17_665 ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.0 . 17_665 ?
F2 Si1 F1 90.0 17_665 17_665 ?
F2 Si1 F2 180.0 . 17_665 ?
F2 Si1 F2 180.0 19_565 3_655 ?
F2 Si1 F2 90.000(1) . 19_565 ?
F2 Si1 F2 90.000(1) 19_565 17_665 ?
F2 Si1 F2 90.0 3_655 17_665 ?
F2 Si1 F2 90.0 . 3_655 ?
Si1 F1 Cu1 180.0 . . ?
C1 N1 Cu1 121.0(3) . . ?
C1 N1 Cu1 121.0(3) 5_656 . ?
C1 N1 Cu1 121.0(3) 22_655 . ?
C1 N1 Cu1 121.0(3) 18_556 . ?
C1 N1 C1 57.5(8) . 22_655 ?
C1 N1 C1 90.3(7) . 18_556 ?
C1 N1 C1 118.0(7) 22_655 18_556 ?
C1 N1 C1 90.3(7) 22_655 5_656 ?
C1 N1 C1 118.0(7) . 5_656 ?
C1 N1 C1 57.6(8) 5_656 18_556 ?
C2 C3 C4 121.3(4) 18_556 . ?
C2 C3 C4 121.3(4) 5_656 . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 C4 121.3(4) 22_655 . ?
C2 C3 C2 117.3(8) 18_556 22_655 ?
C2 C3 C2 87.7(8) 5_656 22_655 ?
C2 C3 C2 117.3(8) 5_656 . ?
C2 C3 C2 87.7(8) 18_556 . ?
C2 C3 C2 60.0(8) 22_655 . ?
C2 C3 C2 60.0(8) 5_656 18_556 ?
C5 C4 C3 120.0(4) . . ?
C5 C4 C3 120.0(4) 5_656 . ?
C5 C4 C5 120.0(7) . 5_656 ?
C4 C5 C5 120.0(4) . 21 ?
C4 C5 N2 127.7(11) . . ?
C5 C5 N2 112.3(10) 21 . ?
C3 C2 C2 46.2(4) . 18_556 ?
C3 C2 C1 91.2(5) . 22_655 ?
C2 C2 C3 60.0(4) 22_655 . ?
C2 C2 C2 89.999(1) 22_655 18_556 ?
C2 C2 C1 45.9(4) 22_655 22_655 ?
C1 C2 C3 119.6(7) . . ?
C1 C2 C2 89.4(5) . 18_556 ?
C1 C2 C2 87.9(5) . 22_655 ?
C1 C2 C2 89.6(3) 22_655 18_556 ?
C1 C2 C1 42.1(6) . 22_655 ?
N1 C1 C2 122.6(6) . . ?
N1 C1 C2 92.3(5) . 22_655 ?
N1 C1 C1 44.8(4) . 18_556 ?
C2 C1 C2 46.2(7) . 22_655 ?
C2 C1 C1 90.6(5) . 18_556 ?
C1 C1 N1 61.2(4) 22_655 . ?
C1 C1 C2 92.1(5) 22_655 . ?
C1 C1 C2 45.9(4) 22_655 22_655 ?
C1 C1 C2 90.4(3) 18_556 22_655 ?
C1 C1 C1 90.001(1) 22_655 18_556 ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?

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 C2 -178.3(7) . . . . ?
Cu1 N1 C1 C2 144.5(3) . . . 22_655 ?
Cu1 N1 C1 C1 -127.2(5) . . . 18_556 ?
Cu1 N1 C1 C1 109.3(3) . . . 22_655 ?
C3 C4 C5 C5 180.0 . . . 21 ?
C3 C4 C5 N2 0.0 . . . . ?
C3 C2 C1 N1 -3.3(13) . . . . ?
C3 C2 C1 C2 53.4(8) . . . 22_655 ?
C3 C2 C1 C1 -36.6(7) . . . 18_556 ?
C3 C2 C1 C1 53.4(8) . . . 22_655 ?
C4 C3 C2 C2 -110.6(4) . . . 22_655 ?
C4 C3 C2 C2 125.8(6) . . . 18_556 ?
C4 C3 C2 C1 -145.9(2) . . . 22_655 ?
C4 C3 C2 C1 -178.4(6) . . . . ?
C5 C4 C5 C5 0.0 5_656 . . 21 ?
C5 C4 C5 N2 180.0 5_656 . . . ?
C2 C3 C4 C5 54.2(5) 18_556 . . . ?
C2 C3 C4 C5 -54.2(5) 5_656 . . 5_656 ?
C2 C3 C4 C5 125.8(5) 5_656 . . . ?
C2 C3 C4 C5 -125.8(5) 18_556 . . 5_656 ?
C2 C3 C4 C5 -125.8(5) 22_655 . . . ?
C2 C3 C4 C5 -54.2(5) . . . . ?
C2 C3 C4 C5 125.8(5) . . . 5_656 ?
C2 C3 C4 C5 54.2(5) 22_655 . . 5_656 ?
C2 C3 C2 C2 123.7(5) 18_556 . . 22_655 ?
C2 C3 C2 C2 69.4(4) 5_656 . . 22_655 ?
C2 C3 C2 C2 -54.2(6) 5_656 . . 18_556 ?
C2 C3 C2 C2 -123.7(5) 22_655 . . 18_556 ?
C2 C3 C2 C1 -35.3(5) 22_655 . . 22_655 ?
C2 C3 C2 C1 88.3(6) 18_556 . . 22_655 ?
C2 C3 C2 C1 55.8(11) 18_556 . . . ?
C2 C3 C2 C1 -67.9(9) 22_655 . . . ?
C2 C3 C2 C1 34.1(2) 5_656 . . 22_655 ?
C2 C3 C2 C1 1.6(6) 5_656 . . . ?
C2 C2 C1 N1 -56.7(7) 22_655 . . . ?
C2 C2 C1 N1 33.3(7) 18_556 . . . ?
C2 C2 C1 C2 90.019(16) 18_556 . . 22_655 ?
C2 C2 C1 C1 -0.002(1) 18_556 . . 18_556 ?
C2 C2 C1 C1 -90.021(17) 22_655 . . 18_556 ?
C2 C2 C1 C1 90.019(17) 18_556 . . 22_655 ?
C2 C2 C1 C1 0.001(0) 22_655 . . 22_655 ?
C1 N1 C1 C2 72.4(9) 22_655 . . . ?
C1 N1 C1 C2 -51.1(11) 18_556 . . . ?
C1 N1 C1 C2 -88.3(5) 18_556 . . 22_655 ?
C1 N1 C1 C2 1.7(7) 5_656 . . . ?
C1 N1 C1 C2 35.2(5) 22_655 . . 22_655 ?
C1 N1 C1 C2 -35.5(3) 5_656 . . 22_655 ?
C1 N1 C1 C1 -123.5(5) 18_556 . . 22_655 ?
C1 N1 C1 C1 52.8(5) 5_656 . . 18_556 ?
C1 N1 C1 C1 -70.7(3) 5_656 . . 22_655 ?
C1 N1 C1 C1 123.5(5) 22_655 . . 18_556 ?
C1 C2 C1 N1 -56.7(7) 22_655 . . . ?
C1 C2 C1 C2 0.0 22_655 . . 22_655 ?
C1 C2 C1 C1 -90.022(17) 22_655 . . 18_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.902 88.2 25.4 ?
2 0.250 0.750 -0.466 88.2 25.4 ?
3 0.750 0.250 -0.679 88.2 25.4 ?
4 0.750 0.750 -0.697 88.2 25.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
