# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_5232_sq
_database_code_depnum_ccdc_archive 'CCDC 2522768'
loop_
_audit_author_name
_audit_author_address
SIFSIX-Cu-TIB
;China Three Gorges University
China
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Cu F6 N8 Si'
_chemical_formula_sum            'C20 H12 Cu F6 N8 Si'
_chemical_formula_weight         570.01
_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'
Si Si 0.2541 0.3302 '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      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+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, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-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, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   16.1908(2)
_cell_length_b                   16.1908(2)
_cell_length_c                   16.1908(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4244.29(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9640
_cell_measurement_theta_min      3.8400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.106
_diffrn_reflns_theta_min         3.861
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00   1.00   0.50    8.14    --    0.00 -82.00 150.00   68
  2  ω      5.00  31.00   0.50    8.14    --    0.00 -82.00 150.00   52
  3  ω     97.00 181.00   0.50   32.55    --   95.80  77.00-150.00  168
  4  ω     99.00 125.00   0.50   32.55    --   95.80  82.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017418000
_diffrn_orient_matrix_UB_12      -0.0666250000
_diffrn_orient_matrix_UB_13      0.0678502000
_diffrn_orient_matrix_UB_21      0.0819975000
_diffrn_orient_matrix_UB_22      -0.0355720000
_diffrn_orient_matrix_UB_23      -0.0328905000
_diffrn_orient_matrix_UB_31      0.0482922000
_diffrn_orient_matrix_UB_32      0.0578956000
_diffrn_orient_matrix_UB_33      0.0579713000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                721
_reflns_number_total             803
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         803
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.195
_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)+(0.1825P)²+8.3232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.2831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C2 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Others
 Fixed Sof: N2(0.5) C4(0.5) C5(0.5) H5(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C2(H2)
;
_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 0.000000 0.500000 0.0277(7) Uani 1 8 d S TU P . .
Si1 Si 0.500000 0.000000 0.750000 0.0517(11) Uani 1 8 d S TU P . .
F1 F 0.6030(4) 0.000000 0.7502(3) 0.0875(19) Uani 1 2 d S TU P . .
F2 F 0.500000 0.000000 0.6462(4) 0.084(3) Uani 1 4 d S TU P . .
N1 N 0.5864(4) 0.0875(3) 0.500000 0.0503(15) Uani 1 2 d S TU P . .
N2 N 0.6535(5) 0.1876(5) 0.5719(5) 0.050(2) Uani 0.5 1 d . U P . .
C4 C 0.6699(6) 0.2524(5) 0.6302(6) 0.044(2) Uani 0.5 1 d . U P . .
C5 C 0.7369(6) 0.3034(6) 0.6170(6) 0.047(2) Uani 0.5 1 d . U P . .
H5 H 0.773659 0.293519 0.573919 0.057 Uiso 0.5 1 calc R U P . .
C1 C 0.5916(7) 0.1352(6) 0.5754(6) 0.047(2) Uani 0.5 1 d . U P . .
H1 H 0.556082 0.129510 0.620128 0.057 Uiso 0.5 1 calc R U P . .
C3 C 0.6940(8) 0.1709(8) 0.500000 0.096(4) Uani 1 2 d S TU P . .
C2 C 0.6520(8) 0.1063(8) 0.5347(7) 0.069(2) Uani 0.5 1 d . U P . .
H2 H 0.671268 0.078410 0.581072 0.083 Uiso 0.5 1 calc R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0354(10) 0.0207(8) 0.0271(9) 0.000 0.000 0.000
Si1 0.0667(16) 0.0667(16) 0.0217(15) 0.000 0.000 0.000
F1 0.074(3) 0.123(5) 0.066(3) 0.000 0.025(2) 0.000
F2 0.169(8) 0.059(4) 0.024(2) 0.000 0.000 0.000
N1 0.047(3) 0.029(2) 0.075(4) 0.000 0.000 -0.008(2)
N2 0.051(4) 0.042(4) 0.059(5) -0.024(3) 0.017(4) -0.018(3)
C4 0.043(5) 0.041(4) 0.046(5) -0.013(3) 0.011(4) -0.015(3)
C5 0.051(5) 0.043(5) 0.047(5) -0.020(4) 0.020(4) -0.019(4)
C1 0.063(5) 0.038(4) 0.041(4) -0.003(3) -0.007(4) -0.024(4)
C3 0.117(8) 0.110(8) 0.061(5) 0.000 0.000 -0.072(7)
C2 0.076(6) 0.067(5) 0.064(5) 0.018(4) -0.023(4) -0.029(5)

_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 F2 2.367(6) . ?
Cu1 F2 2.367(6) 25_656 ?
Cu1 N1 1.991(5) 3_656 ?
Cu1 N1 1.991(5) 27 ?
Cu1 N1 1.991(5) . ?
Cu1 N1 1.991(5) 25_656 ?
Si1 F1 1.668(6) . ?
Si1 F1 1.668(6) 2_655 ?
Si1 F1 1.668(6) 13_546 ?
Si1 F1 1.668(6) 14_556 ?
Si1 F2 1.680(6) . ?
Si1 F2 1.680(6) 13_546 ?
N1 C1 1.446(9) 26_556 ?
N1 C1 1.446(9) . ?
N1 C2 1.239(12) 26_556 ?
N1 C2 1.239(12) . ?
N2 C4 1.436(10) . ?
N2 C1 1.315(12) . ?
N2 C3 1.363(11) . ?
C4 C5 1.380(12) . ?
C4 C5 1.386(12) 6_566 ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C3 C2 1.369(13) . ?
C3 C2 1.369(13) 26_556 ?
C2 H2 0.9300 . ?

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
F2 Cu1 F2 180.0 25_656 . ?
N1 Cu1 F2 90.0 25_656 25_656 ?
N1 Cu1 F2 90.0 27 . ?
N1 Cu1 F2 90.0 . . ?
N1 Cu1 F2 90.0 27 25_656 ?
N1 Cu1 F2 90.0 3_656 . ?
N1 Cu1 F2 90.0 3_656 25_656 ?
N1 Cu1 F2 90.0 . 25_656 ?
N1 Cu1 F2 90.0 25_656 . ?
N1 Cu1 N1 90.8(3) 27 . ?
N1 Cu1 N1 180.0 25_656 . ?
N1 Cu1 N1 180.0 27 3_656 ?
N1 Cu1 N1 89.2(3) 3_656 . ?
N1 Cu1 N1 90.8(3) 25_656 3_656 ?
N1 Cu1 N1 89.2(3) 25_656 27 ?
F1 Si1 F1 90.000(2) . 13_546 ?
F1 Si1 F1 90.000(1) 13_546 2_655 ?
F1 Si1 F1 90.000(2) 14_556 2_655 ?
F1 Si1 F1 179.8(4) 14_556 13_546 ?
F1 Si1 F1 179.8(4) . 2_655 ?
F1 Si1 F1 90.000(1) . 14_556 ?
F1 Si1 F2 90.10(18) . . ?
F1 Si1 F2 90.10(18) 14_556 13_546 ?
F1 Si1 F2 89.90(18) 2_655 13_546 ?
F1 Si1 F2 89.90(18) 14_556 . ?
F1 Si1 F2 90.10(18) 13_546 13_546 ?
F1 Si1 F2 89.90(18) 13_546 . ?
F1 Si1 F2 90.10(18) 2_655 . ?
F1 Si1 F2 89.90(18) . 13_546 ?
F2 Si1 F2 180.0 . 13_546 ?
Si1 F2 Cu1 180.0 . . ?
C1 N1 Cu1 114.9(4) . . ?
C1 N1 Cu1 114.9(4) 26_556 . ?
C1 N1 C1 115.1(8) . 26_556 ?
C2 N1 Cu1 140.9(6) 26_556 . ?
C2 N1 Cu1 140.9(6) . . ?
C2 N1 C1 55.7(8) . . ?
C2 N1 C1 55.7(8) 26_556 26_556 ?
C2 N1 C1 101.6(8) 26_556 . ?
C2 N1 C1 101.6(8) . 26_556 ?
C2 N1 C2 53.9(12) . 26_556 ?
C1 N2 C4 125.8(8) . . ?
C1 N2 C3 106.0(7) . . ?
C3 N2 C4 128.1(8) . . ?
C5 C4 N2 118.7(8) . . ?
C5 C4 N2 119.1(8) 6_566 . ?
C5 C4 C5 122.1(8) . 6_566 ?
C4 C5 C4 117.8(8) . 12_665 ?
C4 C5 H5 121.1 . . ?
C4 C5 H5 121.1 12_665 . ?
N1 C1 H1 124.7 . . ?
N2 C1 N1 110.7(8) . . ?
N2 C1 H1 124.7 . . ?
N2 C3 N2 117.3(14) 26_556 . ?
N2 C3 C2 64.0(7) 26_556 26_556 ?
N2 C3 C2 105.2(8) 26_556 . ?
N2 C3 C2 105.2(8) . 26_556 ?
N2 C3 C2 64.0(7) . . ?
C2 C3 C2 48.5(10) 26_556 . ?
N1 C2 C3 115.3(10) . . ?
N1 C2 H2 122.3 . . ?
C3 C2 H2 122.3 . . ?

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 175.9(7) . . . . ?
Cu1 N1 C2 C3 170.2(7) . . . . ?
N2 C4 C5 C4 174.6(7) . . . 12_665 ?
N2 C3 C2 N1 -8.3(17) 26_556 . . . ?
N2 C3 C2 N1 105.0(13) . . . . ?
C4 N2 C1 N1 170.6(9) . . . . ?
C4 N2 C3 N2 -108.6(11) . . . 26_556 ?
C4 N2 C3 C2 157.0(13) . . . . ?
C4 N2 C3 C2 -176.8(11) . . . 26_556 ?
C5 C4 C5 C4 -4(2) 6_566 . . 12_665 ?
C1 N1 C1 N2 -47.3(14) 26_556 . . . ?
C1 N1 C2 C3 11.0(15) 26_556 . . . ?
C1 N1 C2 C3 -101.6(14) . . . . ?
C1 N2 C4 C5 -0.5(17) . . . 6_566 ?
C1 N2 C4 C5 -178.8(11) . . . . ?
C1 N2 C3 N2 67.4(13) . . . 26_556 ?
C1 N2 C3 C2 -0.9(14) . . . 26_556 ?
C1 N2 C3 C2 -27.0(10) . . . . ?
C3 N2 C4 C5 174.7(11) . . . 6_566 ?
C3 N2 C4 C5 -3.6(18) . . . . ?
C3 N2 C1 N1 -5.5(12) . . . . ?
C2 N1 C1 N2 10.1(12) 26_556 . . . ?
C2 N1 C1 N2 39.9(9) . . . . ?
C2 N1 C2 C3 41.4(15) 26_556 . . . ?
C2 C3 C2 N1 -40.3(15) 26_556 . . . ?

_shelx_res_file                  
;
TITL exp_5232_a.res in Pm-3n
    exp_5232_sq.res
    created by SHELXL-2018/3 at 02:12:30 on 28-Jul-2022
REM Old TITL exp_5232 in Pm-3n
REM SHELXT solution in Pm-3n: R1 0.239, Rweak 0.007, Alpha 0.050
REM <I/s> 1.038 for 115 systematic absences, Orientation as input
REM Formula found by SHELXT: C24 N2 O Cu
CELL 1.54184 16.1908 16.1908 16.1908 90 90 90
ZERR 6 0.0002 0.0002 0.0002 0 0 0
LATT 1
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM 0.5+Y,0.5+X,0.5-Z
SYMM 0.5-Y,0.5-X,0.5-Z
SYMM 0.5+Y,0.5-X,0.5+Z
SYMM 0.5-Y,0.5+X,0.5+Z
SYMM 0.5+X,0.5+Z,0.5-Y
SYMM 0.5-X,0.5+Z,0.5+Y
SYMM 0.5-X,0.5-Z,0.5-Y
SYMM 0.5+X,0.5-Z,0.5+Y
SYMM 0.5+Z,0.5+Y,0.5-X
SYMM 0.5+Z,0.5-Y,0.5+X
SYMM 0.5-Z,0.5+Y,0.5+X
SYMM 0.5-Z,0.5-Y,0.5-X
SFAC C H Cu F N Si
UNIT 120 72 6 36 48 6
EQIV $1 +X,+Y,1-Z
SIMU 0.01 0.02 2 C1 C2
SIMU 0.01 0.02 2 C2 C1
DELU

L.S. 5 0 3
PLAN  1
CONF
FREE N2 C2
FREE C1 C1_$1
FREE C1 H2
FREE C2 C2_$1
FREE C2 C1
BOND
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\exp_5232_sq.hkl">
REM </olex2.extras>

WGHT    0.182500    8.323201
FVAR       0.37150
CU1   3    0.500000    0.000000    0.500000    10.12500    0.03540    0.02065 =
         0.02713    0.00000    0.00000    0.00000
SI1   6    0.500000    0.000000    0.750000    10.12500    0.06668    0.06668 =
         0.02169    0.00000    0.00000    0.00000
F1    4    0.603037    0.000000    0.750183    10.50000    0.07355    0.12276 =
         0.06609    0.00000    0.02527    0.00000
F2    4    0.500000    0.000000    0.646220    10.25000    0.16888    0.05852 =
         0.02436    0.00000    0.00000    0.00000
N1    5    0.586358    0.087538    0.500000    10.50000    0.04721    0.02887 =
         0.07470    0.00000    0.00000   -0.00810
N2    5    0.653533    0.187615    0.571900    10.50000    0.05054    0.04183 =
         0.05856   -0.02422    0.01710   -0.01760
C4    1    0.669933    0.252377    0.630210    10.50000    0.04347    0.04108 =
         0.04605   -0.01347    0.01057   -0.01548
C5    1    0.736917    0.303373    0.616957    10.50000    0.05135    0.04344 =
         0.04661   -0.01972    0.02022   -0.01881
AFIX  43
H5    2    0.773659    0.293519    0.573919    10.50000   -1.20000
AFIX   0
C1    1    0.591618    0.135179    0.575357    10.50000    0.06309    0.03758 =
         0.04138   -0.00286   -0.00735   -0.02359
AFIX  43
H1    2    0.556082    0.129510    0.620128    10.50000   -1.20000
AFIX   0
C3    1    0.694032    0.170912    0.500000    10.50000    0.11729    0.11036 =
         0.06060    0.00000    0.00000   -0.07209
C2    1    0.651967    0.106287    0.534706    10.50000    0.07581    0.06670 =
         0.06408    0.01772   -0.02268   -0.02922
AFIX  43
H2    2    0.671268    0.078410    0.581072    10.50000   -1.20000
AFIX   0
HKLF 4




REM  exp_5232_a.res in Pm-3n
REM wR2 = 0.2831, GooF = S = 1.125, Restrained GooF = 1.195 for all data
REM R1 = 0.0915 for 721 Fo > 4sig(Fo) and 0.0959 for all 803 data
REM 73 parameters refined using 30 restraints

END

WGHT      0.1825      8.3231

REM Highest difference peak  0.959,  deepest hole -0.539,  1-sigma level  0.158
Q1    1   0.5000  0.3381  0.5000  10.25000  0.05    0.96
;
_shelx_res_checksum              60219
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.102
_oxdiff_exptl_absorpt_empirical_full_min 0.270
