# 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_MTF-4
_database_code_depnum_ccdc_archive 'CCDC 2406016'
loop_
_audit_author_name
_audit_author_address
'Xi Fan'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H12 Cu2 F4 N2 O4'
_chemical_formula_sum            'C24 H12 Cu2 F4 N2 O4'
_chemical_formula_weight         595.44
_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'

_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.1711(5)
_cell_length_b                   14.3457(4)
_cell_length_c                   16.0551(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.317(2)
_cell_angle_gamma                90
_cell_volume                     4403.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    283.00(10)
_cell_measurement_theta_max      72.6920
_cell_measurement_theta_min      3.4650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.561
_diffrn_reflns_theta_min         3.852
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      283.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  33.00   1.00    1.00    --  -40.32  60.00-164.00  102
  2  ω     11.00 113.00   1.00    1.00    --   40.32  60.00-164.00  102
  3  ω    -32.00  52.00   1.00    1.00    --   40.32 -60.00  56.00   84
  4  ω     79.00 128.00   1.00    1.00    --  103.24 -60.00  56.00   49
  5  ω     86.00 164.00   1.00    1.00    --  103.24  60.00-164.00   78
  6  ω     33.00  75.00   1.00    1.00    --  103.24 -60.00  56.00   42
  7  ω   -108.00 -14.00   1.00    1.00    --  -40.32 -60.00  56.00   94
  8  ω     61.00  92.00   1.00    1.00    --   40.32-125.00-120.00   31
  9  ω     23.00  88.00   1.00    1.00    --   40.32-125.00   0.00   65
 10  ω     69.00 109.00   1.00    1.00    --  103.24 -94.00   0.00   40
 11  ω     32.00 132.00   1.00    1.00    --  103.24 -61.00 -60.00  100
 12  ω    110.00 136.00   1.00    1.00    --  103.24 125.00  60.00   26
 13  ω     77.00 175.00   1.00    1.00    --  103.24  45.00 150.00   98
 14  ω     33.00 116.00   1.00    1.00    --  103.24-125.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336365000
_diffrn_orient_matrix_UB_12      0.0447411000
_diffrn_orient_matrix_UB_13      0.0805587000
_diffrn_orient_matrix_UB_21      0.0653186000
_diffrn_orient_matrix_UB_22      -0.0615059000
_diffrn_orient_matrix_UB_23      -0.0059429000
_diffrn_orient_matrix_UB_31      0.0331529000
_diffrn_orient_matrix_UB_32      0.0758068000
_diffrn_orient_matrix_UB_33      -0.0522717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3599
_reflns_number_total             4266
_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 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.053
_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)+(0.1402P)²+4.2488P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2032
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F00Z(0.5) F010(0.5) F011(0.5) F012(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.17929(3) 0.56500(4) 0.53329(4) 0.0347(2) Uani 1 1 d . . . . .
Cu02 Cu 0.26759(3) 0.65713(4) 0.63886(4) 0.0354(2) Uani 1 1 d . . . . .
O003 O 0.14484(13) 0.68829(17) 0.50000(17) 0.0350(6) Uani 1 1 d . . . . .
O004 O 0.21869(14) 0.76505(16) 0.59043(16) 0.0340(6) Uani 1 1 d . . . . .
O005 O 0.29453(14) 0.53426(17) 0.68037(18) 0.0405(7) Uani 1 1 d . . . . .
O006 O 0.22228(16) 0.45693(18) 0.5897(2) 0.0468(8) Uani 1 1 d . . . . .
F007 F 0.0553(2) 1.1041(2) 0.4293(3) 0.0871(12) Uani 1 1 d . . . . .
N008 N 0.34028(17) 0.7333(2) 0.72014(19) 0.0314(7) Uani 1 1 d . . . . .
F009 F 0.3875(2) 0.1225(2) 0.7578(3) 0.0958(13) Uani 1 1 d . . . . .
N00A N 0.59565(16) 0.9873(2) 0.9681(2) 0.0333(7) Uani 1 1 d . . . . .
C00B C 0.49384(17) 0.8870(2) 0.8720(2) 0.0278(7) Uani 1 1 d . . . . .
C00C C 0.44010(18) 0.8340(2) 0.8198(2) 0.0275(7) Uani 1 1 d . . . . .
C00D C 0.44573(19) 0.7381(2) 0.8093(2) 0.0321(8) Uani 1 1 d . . . . .
H00D H 0.4834 0.7058 0.8355 0.039 Uiso 1 1 calc R U . . .
C00E C 0.16964(18) 0.7610(2) 0.5346(2) 0.0283(7) Uani 1 1 d . . . . .
C00F C 0.50671(19) 0.9802(2) 0.8566(2) 0.0331(8) Uani 1 1 d . . . . .
H00F H 0.4816 1.0108 0.8130 0.040 Uiso 1 1 calc R U . . .
C00G C 0.27018(18) 0.4614(2) 0.6475(2) 0.0302(8) Uani 1 1 d . . . . .
C00H C 0.1378(2) 0.8529(3) 0.5065(2) 0.0329(8) Uani 1 1 d . . . . .
C00I C 0.38215(18) 0.8773(2) 0.7795(2) 0.0313(8) Uani 1 1 d . . . . .
H00I H 0.3754 0.9411 0.7855 0.038 Uiso 1 1 calc R U . . .
C00J C 0.53350(19) 0.8456(2) 0.9377(2) 0.0343(8) Uani 1 1 d . . . . .
H00J H 0.5264 0.7834 0.9510 0.041 Uiso 1 1 calc R U . . .
C00K C 0.30138(19) 0.3707(2) 0.6778(3) 0.0343(8) Uani 1 1 d . . . . .
C00L C 0.0832(2) 0.8568(3) 0.4452(3) 0.0425(9) Uani 1 1 d . . . . .
H00L H 0.0649 0.8021 0.4214 0.051 Uiso 1 1 calc R U . . .
C00M C 0.3954(2) 0.6910(2) 0.7601(2) 0.0335(8) Uani 1 1 d . . . . .
H00M H 0.3999 0.6269 0.7543 0.040 Uiso 1 1 calc R U . . .
C00N C 0.2806(2) 0.2878(3) 0.6379(3) 0.0442(10) Uani 1 1 d . . . . .
H00N H 0.2471 0.2888 0.5929 0.053 Uiso 1 1 calc R U . . .
C00O C 0.5836(2) 0.8974(2) 0.9832(3) 0.0369(9) Uani 1 1 d . . . . .
H00O H 0.6103 0.8684 1.0265 0.044 Uiso 1 1 calc R U . . .
C00P C 0.33471(19) 0.8251(2) 0.7305(2) 0.0329(8) Uani 1 1 d . . . . .
H00P H 0.2967 0.8555 0.7032 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.3510(2) 0.3682(3) 0.7449(3) 0.0435(9) Uani 1 1 d . . . . .
H00Q H 0.3652 0.4232 0.7717 0.052 Uiso 1 1 calc R U . . .
C00R C 0.5569(2) 1.0275(2) 0.9061(3) 0.0349(8) Uani 1 1 d . . . . .
H00R H 0.5639 1.0904 0.8955 0.042 Uiso 1 1 calc R U . . .
C00S C 0.1648(3) 0.9349(3) 0.5422(3) 0.0473(11) Uani 1 1 d . . . . .
H00S H 0.2016 0.9329 0.5834 0.057 Uiso 1 1 calc R U . . .
C00T C 0.0560(3) 0.9415(4) 0.4194(3) 0.0536(12) Uani 1 1 d . . . . .
C00U C 0.3096(3) 0.2047(3) 0.6652(4) 0.0557(13) Uani 1 1 d . . . . .
C00V C 0.0819(3) 1.0208(3) 0.4544(3) 0.0583(14) Uani 1 1 d . . . . .
C00W C 0.3594(3) 0.2037(3) 0.7318(4) 0.0610(14) Uani 1 1 d . . . . .
C00X C 0.1365(3) 1.0193(3) 0.5159(4) 0.0606(13) Uani 1 1 d . . . . .
C00Y C 0.3796(3) 0.2845(4) 0.7719(4) 0.0591(13) Uani 1 1 d . . . . .
F00Z F 0.0057(3) 0.9510(4) 0.3612(4) 0.0598(15) Uani 0.5 1 d . . P . .
F010 F 0.2906(4) 0.1249(4) 0.6353(6) 0.088(2) Uani 0.5 1 d . . P . .
F011 F 0.4237(4) 0.2762(5) 0.8357(5) 0.082(2) Uani 0.5 1 d . . P . .
F012 F 0.1571(6) 1.0968(5) 0.5393(7) 0.120(4) Uani 0.5 1 d . . P . .


_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 Cu01 2.9883(12) 2_556 ?
Cu01 Cu02 2.6558(7) . ?
Cu01 O003 1.949(2) . ?
Cu01 O006 1.947(3) . ?
Cu01 N00A 2.157(3) 3_444 ?
Cu02 O004 1.942(2) . ?
Cu02 O005 1.941(3) . ?
Cu02 N008 2.137(3) . ?
O003 C00E 1.258(4) . ?
O004 C00E 1.251(4) . ?
O005 C00G 1.246(4) . ?
O006 C00G 1.257(5) . ?
F007 C00V 1.348(5) . ?
N008 C00M 1.339(5) . ?
N008 C00P 1.332(5) . ?
F009 C00W 1.336(5) . ?
N00A Cu01 2.157(3) 3 ?
N00A C00O 1.336(5) . ?
N00A C00R 1.329(5) . ?
C00B C00C 1.487(5) . ?
C00B C00F 1.385(5) . ?
C00B C00J 1.388(5) . ?
C00C C00D 1.392(5) . ?
C00C C00I 1.390(5) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.378(5) . ?
C00E C00H 1.507(5) . ?
C00F H00F 0.9300 . ?
C00F C00R 1.379(5) . ?
C00G C00K 1.498(5) . ?
C00H C00L 1.384(5) . ?
C00H C00S 1.392(6) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.378(5) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.380(5) . ?
C00K C00N 1.394(6) . ?
C00K C00Q 1.383(6) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.374(6) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00U 1.373(6) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.377(6) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00X 1.380(6) . ?
C00T C00V 1.348(8) . ?
C00T F00Z 1.298(7) . ?
C00U C00W 1.379(8) . ?
C00U F010 1.282(8) . ?
C00V C00X 1.384(8) . ?
C00W C00Y 1.367(8) . ?
C00X F012 1.229(10) . ?
C00Y F011 1.284(8) . ?

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
Cu02 Cu01 Cu01 71.12(2) . 2_556 ?
O003 Cu01 Cu01 101.52(8) . 2_556 ?
O003 Cu01 Cu02 84.83(7) . . ?
O003 Cu01 N00A 96.40(11) . 3_444 ?
O006 Cu01 Cu01 78.62(11) . 2_556 ?
O006 Cu01 Cu02 82.67(8) . . ?
O006 Cu01 O003 166.72(11) . . ?
O006 Cu01 N00A 95.01(11) . 3_444 ?
N00A Cu01 Cu01 119.19(10) 3_444 2_556 ?
N00A Cu01 Cu02 168.89(10) 3_444 . ?
O004 Cu02 Cu01 82.87(7) . . ?
O004 Cu02 N008 96.31(11) . . ?
O005 Cu02 Cu01 84.70(8) . . ?
O005 Cu02 O004 165.85(11) . . ?
O005 Cu02 N008 96.34(11) . . ?
N008 Cu02 Cu01 177.99(9) . . ?
C00E O003 Cu01 121.5(2) . . ?
C00E O004 Cu02 124.3(2) . . ?
C00G O005 Cu02 122.4(2) . . ?
C00G O006 Cu01 124.3(2) . . ?
C00M N008 Cu02 121.0(2) . . ?
C00P N008 Cu02 121.8(2) . . ?
C00P N008 C00M 117.1(3) . . ?
C00O N00A Cu01 122.9(2) . 3 ?
C00R N00A Cu01 119.6(2) . 3 ?
C00R N00A C00O 117.4(3) . . ?
C00F C00B C00C 121.2(3) . . ?
C00F C00B C00J 117.1(3) . . ?
C00J C00B C00C 121.7(3) . . ?
C00D C00C C00B 121.1(3) . . ?
C00I C00C C00B 122.0(3) . . ?
C00I C00C C00D 116.9(3) . . ?
C00C C00D H00D 120.1 . . ?
C00M C00D C00C 119.8(3) . . ?
C00M C00D H00D 120.1 . . ?
O003 C00E C00H 117.6(3) . . ?
O004 C00E O003 126.4(3) . . ?
O004 C00E C00H 116.0(3) . . ?
C00B C00F H00F 120.1 . . ?
C00R C00F C00B 119.9(3) . . ?
C00R C00F H00F 120.1 . . ?
O005 C00G O006 125.8(3) . . ?
O005 C00G C00K 117.6(3) . . ?
O006 C00G C00K 116.6(3) . . ?
C00L C00H C00E 121.0(4) . . ?
C00L C00H C00S 119.8(4) . . ?
C00S C00H C00E 119.2(3) . . ?
C00C C00I H00I 120.2 . . ?
C00P C00I C00C 119.5(3) . . ?
C00P C00I H00I 120.2 . . ?
C00B C00J H00J 120.3 . . ?
C00O C00J C00B 119.4(3) . . ?
C00O C00J H00J 120.3 . . ?
C00N C00K C00G 119.9(4) . . ?
C00Q C00K C00G 120.6(3) . . ?
C00Q C00K C00N 119.5(4) . . ?
C00H C00L H00L 120.0 . . ?
C00T C00L C00H 120.0(4) . . ?
C00T C00L H00L 120.0 . . ?
N008 C00M C00D 123.1(3) . . ?
N008 C00M H00M 118.4 . . ?
C00D C00M H00M 118.4 . . ?
C00K C00N H00N 120.0 . . ?
C00U C00N C00K 120.0(4) . . ?
C00U C00N H00N 120.0 . . ?
N00A C00O C00J 123.2(3) . . ?
N00A C00O H00O 118.4 . . ?
C00J C00O H00O 118.4 . . ?
N008 C00P C00I 123.6(3) . . ?
N008 C00P H00P 118.2 . . ?
C00I C00P H00P 118.2 . . ?
C00K C00Q H00Q 119.9 . . ?
C00Y C00Q C00K 120.1(4) . . ?
C00Y C00Q H00Q 119.9 . . ?
N00A C00R C00F 123.1(3) . . ?
N00A C00R H00R 118.5 . . ?
C00F C00R H00R 118.5 . . ?
C00H C00S H00S 120.3 . . ?
C00X C00S C00H 119.4(4) . . ?
C00X C00S H00S 120.3 . . ?
C00V C00T C00L 120.1(5) . . ?
F00Z C00T C00L 123.7(6) . . ?
F00Z C00T C00V 116.2(5) . . ?
C00N C00U C00W 119.7(5) . . ?
F010 C00U C00N 124.0(6) . . ?
F010 C00U C00W 116.1(6) . . ?
F007 C00V C00X 118.5(5) . . ?
C00T C00V F007 120.2(5) . . ?
C00T C00V C00X 121.3(4) . . ?
F009 C00W C00U 119.3(5) . . ?
F009 C00W C00Y 119.9(5) . . ?
C00Y C00W C00U 120.8(4) . . ?
C00S C00X C00V 119.4(5) . . ?
F012 C00X C00S 126.2(7) . . ?
F012 C00X C00V 114.3(6) . . ?
C00W C00Y C00Q 119.9(5) . . ?
F011 C00Y C00Q 123.7(6) . . ?
F011 C00Y C00W 116.3(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
Cu01 O003 C00E O004 2.2(5) . . . . ?
Cu01 O003 C00E C00H -177.9(2) . . . . ?
Cu01 O006 C00G O005 4.2(6) . . . . ?
Cu01 O006 C00G C00K -174.4(3) . . . . ?
Cu01 N00A C00O C00J -175.2(3) 3 . . . ?
Cu01 N00A C00R C00F 174.0(3) 3 . . . ?
Cu02 O004 C00E O003 -1.2(6) . . . . ?
Cu02 O004 C00E C00H 178.9(2) . . . . ?
Cu02 O005 C00G O006 -6.2(6) . . . . ?
Cu02 O005 C00G C00K 172.4(3) . . . . ?
Cu02 N008 C00M C00D 176.3(3) . . . . ?
Cu02 N008 C00P C00I -177.1(3) . . . . ?
O003 C00E C00H C00L 0.2(6) . . . . ?
O003 C00E C00H C00S -178.7(4) . . . . ?
O004 C00E C00H C00L -179.9(3) . . . . ?
O004 C00E C00H C00S 1.2(6) . . . . ?
O005 C00G C00K C00N -174.1(4) . . . . ?
O005 C00G C00K C00Q 5.6(6) . . . . ?
O006 C00G C00K C00N 4.7(6) . . . . ?
O006 C00G C00K C00Q -175.7(4) . . . . ?
F007 C00V C00X C00S -179.6(5) . . . . ?
F007 C00V C00X F012 -2.6(10) . . . . ?
F009 C00W C00Y C00Q 179.6(5) . . . . ?
F009 C00W C00Y F011 -2.4(9) . . . . ?
C00B C00C C00D C00M -179.4(4) . . . . ?
C00B C00C C00I C00P 178.6(4) . . . . ?
C00B C00F C00R N00A 1.5(6) . . . . ?
C00B C00J C00O N00A 1.1(6) . . . . ?
C00C C00B C00F C00R 180.0(4) . . . . ?
C00C C00B C00J C00O 178.8(4) . . . . ?
C00C C00D C00M N008 0.6(6) . . . . ?
C00C C00I C00P N008 1.2(6) . . . . ?
C00D C00C C00I C00P -1.4(6) . . . . ?
C00E C00H C00L C00T -178.6(4) . . . . ?
C00E C00H C00S C00X 179.1(4) . . . . ?
C00F C00B C00C C00D 152.3(4) . . . . ?
C00F C00B C00C C00I -27.7(6) . . . . ?
C00F C00B C00J C00O -0.9(6) . . . . ?
C00G C00K C00N C00U 179.5(4) . . . . ?
C00G C00K C00Q C00Y -179.7(4) . . . . ?
C00H C00L C00T C00V -0.7(7) . . . . ?
C00H C00L C00T F00Z 178.7(5) . . . . ?
C00H C00S C00X C00V -0.2(8) . . . . ?
C00H C00S C00X F012 -176.7(9) . . . . ?
C00I C00C C00D C00M 0.6(6) . . . . ?
C00J C00B C00C C00D -27.3(5) . . . . ?
C00J C00B C00C C00I 152.6(4) . . . . ?
C00J C00B C00F C00R -0.3(6) . . . . ?
C00K C00N C00U C00W -0.3(7) . . . . ?
C00K C00N C00U F010 175.8(6) . . . . ?
C00K C00Q C00Y C00W 0.8(8) . . . . ?
C00K C00Q C00Y F011 -177.0(6) . . . . ?
C00L C00H C00S C00X 0.2(7) . . . . ?
C00L C00T C00V F007 -180.0(4) . . . . ?
C00L C00T C00V C00X 0.8(8) . . . . ?
C00M N008 C00P C00I 0.0(6) . . . . ?
C00N C00K C00Q C00Y 0.0(7) . . . . ?
C00N C00U C00W F009 -179.8(4) . . . . ?
C00N C00U C00W C00Y 1.1(8) . . . . ?
C00O N00A C00R C00F -1.4(6) . . . . ?
C00P N008 C00M C00D -0.9(6) . . . . ?
C00Q C00K C00N C00U -0.2(7) . . . . ?
C00R N00A C00O C00J 0.1(6) . . . . ?
C00S C00H C00L C00T 0.3(7) . . . . ?
C00T C00V C00X C00S -0.3(9) . . . . ?
C00T C00V C00X F012 176.6(8) . . . . ?
C00U C00W C00Y C00Q -1.3(8) . . . . ?
C00U C00W C00Y F011 176.7(6) . . . . ?
F00Z C00T C00V F007 0.5(8) . . . . ?
F00Z C00T C00V C00X -178.7(6) . . . . ?
F010 C00U C00W F009 3.8(8) . . . . ?
F010 C00U C00W C00Y -175.3(6) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.794
_oxdiff_exptl_absorpt_empirical_full_min 0.407
####################################################################### 
# 
# 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_MTF-5
_database_code_depnum_ccdc_archive 'CCDC 2406017'
loop_
_audit_author_name
_audit_author_address
'Xi Fan'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Cu2 F2 N2 O4'
_chemical_formula_sum            'C24 H16 Cu2 F2 N2 O4'
_chemical_formula_weight         561.47
_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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6320(3)
_cell_length_b                   7.8201(2)
_cell_length_c                   23.9312(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.220(2)
_cell_angle_gamma                90
_cell_volume                     2175.23(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8915
_cell_measurement_temperature    199.8(3)
_cell_measurement_theta_max      72.6950
_cell_measurement_theta_min      4.3140
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.747
_diffrn_reflns_theta_min         3.697
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  24.00   1.00    1.00    --  -40.32  96.00  -7.00  104
  2  ω     -2.00  80.00   1.00    1.00    --   40.32 -96.00-116.00   82
  3  ω    101.00 178.00   1.00    1.00    --  103.24  96.00  -7.00   77
  4  ω     21.00 110.00   1.00    1.00    --  103.24 -96.00-116.00   89
  5  ω   -115.00 -16.00   1.00    1.00    --  -40.32 -38.00-120.00   99
  6  ω    -34.00  65.00   1.00    1.00    --   40.32 -38.00 120.00   99
  7  ω     94.00 155.00   1.00    1.00    --  103.24 125.00-120.00   61
  8  ω     28.00 127.00   1.00    1.00    --  103.24 -77.00-120.00   99
  9  ω     75.00 177.00   1.00    1.00    --  103.24  30.00  60.00  102
 10  ω     51.00  78.00   1.00    1.00    --  103.24-125.00  90.00   27
 11  ω     61.00 126.00   1.00    1.00    --  103.24 -45.00-120.00   65
 12  ω     82.00 176.00   1.00    1.00    --  103.24  45.00 -60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0928079000
_diffrn_orient_matrix_UB_12      -0.0877205000
_diffrn_orient_matrix_UB_13      0.0342025000
_diffrn_orient_matrix_UB_21      -0.0100352000
_diffrn_orient_matrix_UB_22      0.1622036000
_diffrn_orient_matrix_UB_23      0.0359707000
_diffrn_orient_matrix_UB_31      -0.0940646000
_diffrn_orient_matrix_UB_32      0.0694671000
_diffrn_orient_matrix_UB_33      -0.0410524000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3946
_reflns_number_total             4220
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.159
_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)+(0.0526P)²+12.7646P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1643
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.48077(6) 0.81603(9) 0.49310(3) 0.0250(2) Uani 1 1 d . . . . .
Cu02 Cu 0.28684(6) 0.99530(9) 0.49478(3) 0.0246(2) Uani 1 1 d . . . . .
O003 O 0.4580(3) 0.8340(4) 0.41221(13) 0.0260(7) Uani 1 1 d . . . . .
O004 O 0.4564(3) 0.7906(4) 0.57246(13) 0.0269(7) Uani 1 1 d . . . . .
O005 O 0.2952(3) 0.9468(5) 0.57445(13) 0.0271(7) Uani 1 1 d . . . . .
O006 O 0.2947(3) 0.9842(5) 0.41384(14) 0.0319(8) Uani 1 1 d . . . . .
N007 N 1.1266(3) 0.1343(5) 0.49301(16) 0.0208(8) Uani 1 1 d . . . . .
F008 F 0.3738(4) 0.7724(6) 0.82901(14) 0.0681(12) Uani 1 1 d . . . . .
F009 F 0.3641(4) 0.9404(7) 0.15585(14) 0.0745(14) Uani 1 1 d . . . . .
N00A N 0.6181(3) 0.6348(5) 0.48963(16) 0.0243(8) Uani 1 1 d . . . . .
C00B C 0.9175(4) 0.3169(5) 0.49005(18) 0.0186(9) Uani 1 1 d . . . . .
C00C C 0.3751(4) 0.9105(6) 0.38919(19) 0.0226(9) Uani 1 1 d . . . . .
C00D C 0.8096(4) 0.4189(6) 0.48879(19) 0.0195(9) Uani 1 1 d . . . . .
C00E C 0.3728(4) 0.8560(6) 0.5968(2) 0.0231(9) Uani 1 1 d . . . . .
C00F C 1.0708(4) 0.1673(6) 0.53943(19) 0.0221(9) Uani 1 1 d . . . . .
H00F H 1.1033 0.1276 0.5741 0.027 Uiso 1 1 calc R U . . .
C00G C 0.9689(4) 0.2557(6) 0.53985(19) 0.0245(10) Uani 1 1 d . . . . .
H00G H 0.9331 0.2754 0.5743 0.029 Uiso 1 1 calc R U . . .
C00H C 0.3698(4) 0.9145(6) 0.32672(19) 0.0248(10) Uani 1 1 d . . . . .
C00I C 0.7692(4) 0.5014(6) 0.44103(19) 0.0258(10) Uani 1 1 d . . . . .
H00I H 0.8067 0.4851 0.4069 0.031 Uiso 1 1 calc R U . . .
C00J C 0.9755(4) 0.2786(7) 0.4417(2) 0.0285(11) Uani 1 1 d . . . . .
H00J H 0.9443 0.3137 0.4063 0.034 Uiso 1 1 calc R U . . .
C00K C 0.6748(4) 0.6071(6) 0.44270(19) 0.0261(10) Uani 1 1 d . . . . .
H00K H 0.6488 0.6627 0.4093 0.031 Uiso 1 1 calc R U . . .
C00L C 0.3690(4) 0.8254(6) 0.65839(19) 0.0256(10) Uani 1 1 d . . . . .
C00M C 0.7473(4) 0.4419(7) 0.5365(2) 0.0273(10) Uani 1 1 d . . . . .
H00M H 0.7692 0.3838 0.5701 0.033 Uiso 1 1 calc R U . . .
C00N C 1.0779(4) 0.1902(7) 0.4451(2) 0.0291(11) Uani 1 1 d . . . . .
H00N H 1.1159 0.1678 0.4115 0.035 Uiso 1 1 calc R U . . .
C00O C 0.4554(5) 0.8366(7) 0.2968(2) 0.0311(11) Uani 1 1 d . . . . .
H00O H 0.5162 0.7778 0.3163 0.037 Uiso 1 1 calc R U . . .
C00P C 0.6540(4) 0.5491(7) 0.5347(2) 0.0303(11) Uani 1 1 d . . . . .
H00P H 0.6125 0.5626 0.5679 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.2830(5) 0.8963(8) 0.6892(2) 0.0366(12) Uani 1 1 d . . . . .
H00Q H 0.2229 0.9591 0.6707 0.044 Uiso 1 1 calc R U . . .
C00R C 0.4551(5) 0.7316(7) 0.6863(2) 0.0345(12) Uani 1 1 d . . . . .
H00R H 0.5139 0.6802 0.6655 0.041 Uiso 1 1 calc R U . . .
C00S C 0.2813(5) 0.9997(7) 0.2977(2) 0.0344(12) Uani 1 1 d . . . . .
H00S H 0.2221 1.0527 0.3177 0.041 Uiso 1 1 calc R U . . .
C00T C 0.4568(6) 0.7117(8) 0.7437(2) 0.0438(14) Uani 1 1 d . . . . .
H00T H 0.5156 0.6475 0.7626 0.053 Uiso 1 1 calc R U . . .
C00U C 0.4532(5) 0.8436(8) 0.2390(2) 0.0401(13) Uani 1 1 d . . . . .
H00U H 0.5111 0.7893 0.2184 0.048 Uiso 1 1 calc R U . . .
C00V C 0.3653(6) 0.9307(8) 0.2124(2) 0.0453(15) Uani 1 1 d . . . . .
C00W C 0.3709(6) 0.7875(8) 0.7723(2) 0.0454(15) Uani 1 1 d . . . . .
C00X C 0.2833(6) 0.8771(9) 0.7467(2) 0.0460(15) Uani 1 1 d . . . . .
H00X H 0.2239 0.9253 0.7678 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.2788(5) 1.0080(8) 0.2401(2) 0.0436(15) Uani 1 1 d . . . . .
H00Y H 0.2183 1.0661 0.2202 0.052 Uiso 1 1 calc R U . . .


_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 Cu01 2.9286(15) 3_676 ?
Cu01 Cu02 2.6575(9) . ?
Cu01 O003 1.949(3) . ?
Cu01 O004 1.941(3) . ?
Cu01 N00A 2.140(4) . ?
Cu02 O005 1.943(3) . ?
Cu02 O006 1.945(3) . ?
Cu02 N007 2.157(3) 1_465 ?
O003 C00C 1.245(5) . ?
O004 C00E 1.261(5) . ?
O005 C00E 1.252(6) . ?
O006 C00C 1.264(5) . ?
N007 Cu02 2.157(3) 1_645 ?
N007 C00F 1.334(6) . ?
N007 C00N 1.333(6) . ?
F008 C00W 1.361(6) . ?
F009 C00V 1.354(6) . ?
N00A C00K 1.342(6) . ?
N00A C00P 1.324(6) . ?
C00B C00D 1.487(6) . ?
C00B C00G 1.397(6) . ?
C00B C00J 1.394(6) . ?
C00C C00H 1.494(6) . ?
C00D C00I 1.379(6) . ?
C00D C00M 1.388(6) . ?
C00E C00L 1.495(6) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.372(6) . ?
C00G H00G 0.9500 . ?
C00H C00O 1.390(7) . ?
C00H C00S 1.389(7) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.376(6) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.377(6) . ?
C00K H00K 0.9500 . ?
C00L C00Q 1.382(7) . ?
C00L C00R 1.391(7) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.371(7) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00U 1.384(7) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.383(8) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.381(7) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.378(7) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.368(9) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.365(9) . ?
C00V C00Y 1.368(9) . ?
C00W C00X 1.363(9) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 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
Cu02 Cu01 Cu01 66.80(3) . 3_676 ?
O003 Cu01 Cu01 93.17(11) . 3_676 ?
O003 Cu01 Cu02 83.93(9) . . ?
O003 Cu01 N00A 94.72(14) . . ?
O004 Cu01 Cu01 91.01(11) . 3_676 ?
O004 Cu01 Cu02 83.26(9) . . ?
O004 Cu01 O003 163.70(14) . . ?
O004 Cu01 N00A 96.20(14) . . ?
N00A Cu01 Cu01 122.96(12) . 3_676 ?
N00A Cu01 Cu02 170.23(12) . . ?
O005 Cu02 Cu01 84.37(10) . . ?
O005 Cu02 O006 165.09(15) . . ?
O005 Cu02 N007 97.35(14) . 1_465 ?
O006 Cu02 Cu01 83.59(10) . . ?
O006 Cu02 N007 94.43(14) . 1_465 ?
N007 Cu02 Cu01 177.46(11) 1_465 . ?
C00C O003 Cu01 123.2(3) . . ?
C00E O004 Cu01 123.7(3) . . ?
C00E O005 Cu02 122.5(3) . . ?
C00C O006 Cu02 123.3(3) . . ?
C00F N007 Cu02 122.0(3) . 1_645 ?
C00N N007 Cu02 121.4(3) . 1_645 ?
C00N N007 C00F 116.6(4) . . ?
C00K N00A Cu01 122.1(3) . . ?
C00P N00A Cu01 121.1(3) . . ?
C00P N00A C00K 116.8(4) . . ?
C00G C00B C00D 122.3(4) . . ?
C00J C00B C00D 122.3(4) . . ?
C00J C00B C00G 115.4(4) . . ?
O003 C00C O006 125.9(4) . . ?
O003 C00C C00H 117.0(4) . . ?
O006 C00C C00H 117.0(4) . . ?
C00I C00D C00B 121.9(4) . . ?
C00I C00D C00M 116.8(4) . . ?
C00M C00D C00B 121.3(4) . . ?
O004 C00E C00L 116.3(4) . . ?
O005 C00E O004 126.0(4) . . ?
O005 C00E C00L 117.7(4) . . ?
N007 C00F H00F 118.2 . . ?
N007 C00F C00G 123.5(4) . . ?
C00G C00F H00F 118.2 . . ?
C00B C00G H00G 119.8 . . ?
C00F C00G C00B 120.5(4) . . ?
C00F C00G H00G 119.8 . . ?
C00O C00H C00C 120.2(4) . . ?
C00S C00H C00C 120.8(4) . . ?
C00S C00H C00O 118.9(5) . . ?
C00D C00I H00I 119.9 . . ?
C00K C00I C00D 120.2(4) . . ?
C00K C00I H00I 119.9 . . ?
C00B C00J H00J 119.9 . . ?
C00N C00J C00B 120.3(4) . . ?
C00N C00J H00J 119.9 . . ?
N00A C00K C00I 122.7(4) . . ?
N00A C00K H00K 118.7 . . ?
C00I C00K H00K 118.7 . . ?
C00Q C00L C00E 120.7(4) . . ?
C00Q C00L C00R 118.6(5) . . ?
C00R C00L C00E 120.7(4) . . ?
C00D C00M H00M 120.3 . . ?
C00P C00M C00D 119.4(4) . . ?
C00P C00M H00M 120.3 . . ?
N007 C00N C00J 123.6(4) . . ?
N007 C00N H00N 118.2 . . ?
C00J C00N H00N 118.2 . . ?
C00H C00O H00O 119.6 . . ?
C00U C00O C00H 120.8(5) . . ?
C00U C00O H00O 119.6 . . ?
N00A C00P C00M 124.0(4) . . ?
N00A C00P H00P 118.0 . . ?
C00M C00P H00P 118.0 . . ?
C00L C00Q H00Q 119.6 . . ?
C00L C00Q C00X 120.8(5) . . ?
C00X C00Q H00Q 119.6 . . ?
C00L C00R H00R 119.4 . . ?
C00T C00R C00L 121.3(5) . . ?
C00T C00R H00R 119.4 . . ?
C00H C00S H00S 119.7 . . ?
C00Y C00S C00H 120.7(5) . . ?
C00Y C00S H00S 119.7 . . ?
C00R C00T H00T 121.1 . . ?
C00W C00T C00R 117.8(5) . . ?
C00W C00T H00T 121.1 . . ?
C00O C00U H00U 121.0 . . ?
C00V C00U C00O 118.1(5) . . ?
C00V C00U H00U 121.0 . . ?
F009 C00V C00U 118.2(6) . . ?
F009 C00V C00Y 118.7(6) . . ?
C00U C00V C00Y 123.1(5) . . ?
F008 C00W C00T 118.1(6) . . ?
F008 C00W C00X 118.9(6) . . ?
C00X C00W C00T 123.0(5) . . ?
C00Q C00X H00X 120.7 . . ?
C00W C00X C00Q 118.5(6) . . ?
C00W C00X H00X 120.7 . . ?
C00S C00Y H00Y 120.8 . . ?
C00V C00Y C00S 118.5(5) . . ?
C00V C00Y H00Y 120.8 . . ?

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 O003 C00C O006 -0.9(7) . . . . ?
Cu01 O003 C00C C00H 179.6(3) . . . . ?
Cu01 O004 C00E O005 -0.9(7) . . . . ?
Cu01 O004 C00E C00L -179.0(3) . . . . ?
Cu01 N00A C00K C00I 174.6(4) . . . . ?
Cu01 N00A C00P C00M -174.4(4) . . . . ?
Cu02 O005 C00E O004 2.9(7) . . . . ?
Cu02 O005 C00E C00L -179.0(3) . . . . ?
Cu02 O006 C00C O003 1.1(7) . . . . ?
Cu02 O006 C00C C00H -179.4(3) . . . . ?
Cu02 N007 C00F C00G 179.8(4) 1_645 . . . ?
Cu02 N007 C00N C00J 179.7(4) 1_645 . . . ?
O003 C00C C00H C00O -0.6(7) . . . . ?
O003 C00C C00H C00S -178.8(5) . . . . ?
O004 C00E C00L C00Q 177.8(5) . . . . ?
O004 C00E C00L C00R 0.9(7) . . . . ?
O005 C00E C00L C00Q -0.4(7) . . . . ?
O005 C00E C00L C00R -177.3(5) . . . . ?
O006 C00C C00H C00O 179.8(5) . . . . ?
O006 C00C C00H C00S 1.6(7) . . . . ?
N007 C00F C00G C00B 0.0(8) . . . . ?
F008 C00W C00X C00Q 178.0(6) . . . . ?
F009 C00V C00Y C00S -179.1(6) . . . . ?
C00B C00D C00I C00K -174.1(4) . . . . ?
C00B C00D C00M C00P 174.3(5) . . . . ?
C00B C00J C00N N007 1.0(9) . . . . ?
C00C C00H C00O C00U -178.1(5) . . . . ?
C00C C00H C00S C00Y 177.8(5) . . . . ?
C00D C00B C00G C00F -177.6(4) . . . . ?
C00D C00B C00J C00N 177.1(5) . . . . ?
C00D C00I C00K N00A -0.2(8) . . . . ?
C00D C00M C00P N00A -0.1(9) . . . . ?
C00E C00L C00Q C00X -175.9(5) . . . . ?
C00E C00L C00R C00T 175.7(5) . . . . ?
C00F N007 C00N C00J 0.3(8) . . . . ?
C00G C00B C00D C00I 169.6(5) . . . . ?
C00G C00B C00D C00M -7.5(7) . . . . ?
C00G C00B C00J C00N -1.7(7) . . . . ?
C00H C00O C00U C00V 0.7(9) . . . . ?
C00H C00S C00Y C00V -0.1(9) . . . . ?
C00I C00D C00M C00P -3.0(7) . . . . ?
C00J C00B C00D C00I -9.1(7) . . . . ?
C00J C00B C00D C00M 173.8(5) . . . . ?
C00J C00B C00G C00F 1.2(7) . . . . ?
C00K N00A C00P C00M 3.1(8) . . . . ?
C00L C00Q C00X C00W 0.4(10) . . . . ?
C00L C00R C00T C00W -0.1(9) . . . . ?
C00M C00D C00I C00K 3.1(7) . . . . ?
C00N N007 C00F C00G -0.8(7) . . . . ?
C00O C00H C00S C00Y -0.4(8) . . . . ?
C00O C00U C00V F009 178.8(6) . . . . ?
C00O C00U C00V C00Y -1.3(10) . . . . ?
C00P N00A C00K C00I -2.9(8) . . . . ?
C00Q C00L C00R C00T -1.2(8) . . . . ?
C00R C00L C00Q C00X 1.0(9) . . . . ?
C00R C00T C00W F008 -178.2(6) . . . . ?
C00R C00T C00W C00X 1.6(10) . . . . ?
C00S C00H C00O C00U 0.1(8) . . . . ?
C00T C00W C00X C00Q -1.8(10) . . . . ?
C00U C00V C00Y C00S 1.0(10) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.859
_oxdiff_exptl_absorpt_empirical_full_min 0.567
