# Supplementary Information (SI) for ChemComm.
# 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_j091
_database_code_depnum_ccdc_archive 'CCDC 2484745'
loop_
_audit_author_name
_audit_author_address
'Geetha Bolla'
;NUS Singapore
Singapore
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_sum            'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_weight         1045.94
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5084(5)
_cell_length_b                   10.5605(5)
_cell_length_c                   12.1716(5)
_cell_angle_alpha                86.745(2)
_cell_angle_beta                 73.742(2)
_cell_angle_gamma                62.8900(10)
_cell_volume                     1150.28(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17643
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.598
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_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                5881
_reflns_number_total             6424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.039
_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)+(0.0317P)²+0.6196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0798
_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:
 C16(H16), C20(H20), C24(H24), C23(H23), C13(H13), C3(H3), C2(H2), C8(H8),
 C11(H11), C27(H27), C14(H14), C17(H17), C25(H25), C7(H7), C19(H19), C18(H18),
 C26(H26), C5(H5), C6(H6)
;
_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 0.05379(2) 0.93963(2) 0.08601(2) 0.01520(5) Uani 1 1 d . . . . .
F2 F 0.62130(11) 0.55818(12) 0.92808(9) 0.0357(2) Uani 1 1 d . . . . .
F1 F 0.74166(11) 0.60744(13) 0.53333(8) 0.0377(2) Uani 1 1 d . . . . .
O3 O 0.24190(11) 0.92333(11) -0.01952(9) 0.0201(2) Uani 1 1 d . . . . .
O1 O 0.08119(11) 0.76652(11) 0.00853(9) 0.02022(19) Uani 1 1 d . . . . .
O2 O -0.00878(11) 0.86702(11) -0.13881(9) 0.0210(2) Uani 1 1 d . . . . .
O4 O 0.15394(11) 1.01854(11) -0.16878(9) 0.0201(2) Uani 1 1 d . . . . .
N1 N 0.14971(13) 0.84089(13) 0.22358(10) 0.0197(2) Uani 1 1 d . . . . .
C15 C 0.08208(14) 0.61815(14) -0.13029(12) 0.0183(3) Uani 1 1 d . . . . .
C16 C 0.15580(16) 0.49564(16) -0.07765(13) 0.0226(3) Uani 1 1 d . . . . .
H16 H 0.180436 0.503647 -0.009864 0.027 Uiso 1 1 calc R U . . .
C20 C 0.04548(15) 0.60545(16) -0.22909(13) 0.0215(3) Uani 1 1 d . . . . .
H20 H -0.004517 0.688364 -0.265224 0.026 Uiso 1 1 calc R U . . .
C12 C 0.58239(17) 0.58161(16) 0.82914(13) 0.0229(3) Uani 1 1 d . . . . .
C24 C 0.65238(16) 0.90941(17) -0.18481(14) 0.0265(3) Uani 1 1 d . . . . .
H24 H 0.724765 0.888984 -0.145139 0.032 Uiso 1 1 calc R U . . .
C23 C 0.51368(16) 0.91845(16) -0.12688(13) 0.0221(3) Uani 1 1 d . . . . .
H23 H 0.492145 0.902200 -0.047764 0.026 Uiso 1 1 calc R U . . .
C13 C 0.44035(16) 0.60815(15) 0.83275(12) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.371538 0.607764 0.902522 0.025 Uiso 1 1 calc R U . . .
C21 C 0.04800(14) 0.76163(14) -0.08256(12) 0.0178(2) Uani 1 1 d . . . . .
C3 C 0.35836(15) 0.73773(15) 0.30147(12) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.463480 0.694581 0.287790 0.024 Uiso 1 1 calc R U . . .
C2 C 0.29682(16) 0.77876(15) 0.21062(12) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.362368 0.761965 0.135156 0.024 Uiso 1 1 calc R U . . .
C8 C 0.45664(16) 0.67214(15) 0.52080(12) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.532977 0.655493 0.451036 0.024 Uiso 1 1 calc R U . . .
C11 C 0.68654(16) 0.57890(17) 0.72991(14) 0.0261(3) Uani 1 1 d . . . . .
H11 H 0.784578 0.558616 0.729361 0.031 Uiso 1 1 calc R U . . .
C28 C 0.25590(14) 0.96467(14) -0.11948(11) 0.0167(2) Uani 1 1 d . . . . .
C27 C 0.43905(16) 0.97288(15) -0.30047(13) 0.0223(3) Uani 1 1 d . . . . .
H27 H 0.366165 0.995334 -0.340022 0.027 Uiso 1 1 calc R U . . .
C22 C 0.40635(14) 0.95117(14) -0.18420(12) 0.0178(2) Uani 1 1 d . . . . .
C10 C 0.64162(16) 0.60706(17) 0.63129(13) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.40116(15) 0.63541(15) 0.73139(12) 0.0197(3) Uani 1 1 d . . . . .
H14 H 0.303664 0.653239 0.732421 0.024 Uiso 1 1 calc R U . . .
C17 C 0.19291(18) 0.36244(16) -0.12449(15) 0.0285(3) Uani 1 1 d . . . . .
H17 H 0.244014 0.279154 -0.089180 0.034 Uiso 1 1 calc R U . . .
C9 C 0.49939(15) 0.63778(14) 0.62731(12) 0.0184(2) Uani 1 1 d . . . . .
C25 C 0.68424(17) 0.93040(17) -0.30076(15) 0.0289(3) Uani 1 1 d . . . . .
H25 H 0.779208 0.923300 -0.340774 0.035 Uiso 1 1 calc R U . . .
C7 C 0.31570(16) 0.72581(16) 0.51620(12) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.241062 0.743336 0.587191 0.028 Uiso 1 1 calc R U . . .
C19 C 0.08194(17) 0.47172(17) -0.27498(14) 0.0260(3) Uani 1 1 d . . . . .
H19 H 0.056369 0.463320 -0.342193 0.031 Uiso 1 1 calc R U . . .
C18 C 0.15568(18) 0.35039(17) -0.22271(15) 0.0301(3) Uani 1 1 d . . . . .
H18 H 0.180676 0.258989 -0.254239 0.036 Uiso 1 1 calc R U . . .
C4 C 0.26509(16) 0.76016(15) 0.41298(12) 0.0211(3) Uani 1 1 d . . . . .
C26 C 0.57844(18) 0.96168(18) -0.35873(14) 0.0283(3) Uani 1 1 d . . . . .
H26 H 0.601187 0.975483 -0.438304 0.034 Uiso 1 1 calc R U . . .
C5 C 0.11215(17) 0.8215(2) 0.42530(13) 0.0305(3) Uani 1 1 d . . . . .
H5 H 0.043809 0.836463 0.499294 0.037 Uiso 1 1 calc R U . . .
C6 C 0.06020(17) 0.86050(19) 0.33000(13) 0.0286(3) Uani 1 1 d . . . . .
H6 H -0.044392 0.903351 0.340845 0.034 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
Cu1 Cu1 2.6450(3) 2_575 ?
Cu1 O3 1.9698(10) . ?
Cu1 O1 1.9693(10) . ?
Cu1 O2 1.9760(10) 2_575 ?
Cu1 O4 1.9787(10) 2_575 ?
Cu1 N1 2.1671(12) . ?
F2 C12 1.3521(16) . ?
F1 C10 1.3521(16) . ?
O3 C28 1.2612(16) . ?
O1 C21 1.2622(17) . ?
O2 C21 1.2651(17) . ?
O4 C28 1.2639(16) . ?
N1 C2 1.3401(18) . ?
N1 C6 1.3327(19) . ?
C15 C16 1.3982(19) . ?
C15 C20 1.392(2) . ?
C15 C21 1.5002(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(2) . ?
C12 C13 1.375(2) . ?
C12 C11 1.376(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(2) . ?
C24 C25 1.386(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.3915(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.3823(19) . ?
C3 H3 0.9500 . ?
C3 C2 1.3854(19) . ?
C3 C4 1.392(2) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.4622(18) . ?
C8 C7 1.340(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(2) . ?
C28 C22 1.5000(18) . ?
C27 H27 0.9500 . ?
C27 C22 1.3915(19) . ?
C27 C26 1.390(2) . ?
C10 C9 1.3922(19) . ?
C14 H14 0.9500 . ?
C14 C9 1.3996(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C4 1.4626(19) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C4 C5 1.397(2) . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
C6 H6 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
O3 Cu1 Cu1 82.86(3) . 2_575 ?
O3 Cu1 O2 88.01(4) . 2_575 ?
O3 Cu1 O4 168.20(4) . 2_575 ?
O3 Cu1 N1 95.02(4) . . ?
O1 Cu1 Cu1 82.21(3) . 2_575 ?
O1 Cu1 O3 90.85(4) . . ?
O1 Cu1 O2 168.44(4) . 2_575 ?
O1 Cu1 O4 89.71(4) . 2_575 ?
O1 Cu1 N1 98.20(4) . . ?
O2 Cu1 Cu1 86.23(3) 2_575 2_575 ?
O2 Cu1 O4 89.08(4) 2_575 2_575 ?
O2 Cu1 N1 93.37(4) 2_575 . ?
O4 Cu1 Cu1 85.54(3) 2_575 2_575 ?
O4 Cu1 N1 96.57(4) 2_575 . ?
N1 Cu1 Cu1 177.85(3) . 2_575 ?
C28 O3 Cu1 124.69(9) . . ?
C21 O1 Cu1 125.51(9) . . ?
C21 O2 Cu1 120.38(9) . 2_575 ?
C28 O4 Cu1 120.95(9) . 2_575 ?
C2 N1 Cu1 122.71(9) . . ?
C6 N1 Cu1 119.33(10) . . ?
C6 N1 C2 117.16(12) . . ?
C16 C15 C21 119.90(13) . . ?
C20 C15 C16 119.62(13) . . ?
C20 C15 C21 120.44(13) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.94(14) . . ?
C17 C16 H16 120.0 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.10(14) . . ?
C19 C20 H20 119.9 . . ?
F2 C12 C13 118.45(13) . . ?
F2 C12 C11 118.34(13) . . ?
C13 C12 C11 123.21(13) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.56(14) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.36(14) . . ?
C22 C23 H23 119.8 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.72(13) . . ?
C14 C13 H13 121.1 . . ?
O1 C21 O2 125.66(13) . . ?
O1 C21 C15 117.44(12) . . ?
O2 C21 C15 116.89(12) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.55(13) . . ?
C4 C3 H3 120.2 . . ?
N1 C2 C3 123.46(13) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C7 C8 C9 123.61(13) . . ?
C12 C11 H11 121.6 . . ?
C12 C11 C10 116.71(13) . . ?
C10 C11 H11 121.6 . . ?
O3 C28 O4 125.77(12) . . ?
O3 C28 C22 116.80(12) . . ?
O4 C28 C22 117.41(12) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C22 119.96(14) . . ?
C23 C22 C28 119.58(12) . . ?
C23 C22 C27 119.66(13) . . ?
C27 C22 C28 120.75(12) . . ?
F1 C10 C11 117.53(13) . . ?
F1 C10 C9 118.45(13) . . ?
C11 C10 C9 124.01(14) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C9 122.62(13) . . ?
C9 C14 H14 118.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.22(15) . . ?
C18 C17 H17 119.9 . . ?
C10 C9 C8 121.45(13) . . ?
C10 C9 C14 115.70(12) . . ?
C14 C9 C8 122.84(12) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.42(14) . . ?
C26 C25 H25 119.8 . . ?
C8 C7 H7 116.7 . . ?
C8 C7 C4 126.62(14) . . ?
C4 C7 H7 116.7 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.06(15) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 C19 120.06(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C3 C4 C7 124.85(13) . . ?
C3 C4 C5 116.54(13) . . ?
C5 C4 C7 118.61(13) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.02(15) . . ?
C25 C26 H26 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.07(14) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 123.18(14) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?

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 O3 C28 O4 -2.3(2) . . . . ?
Cu1 O3 C28 C22 176.40(9) . . . . ?
Cu1 O1 C21 O2 -0.3(2) . . . . ?
Cu1 O1 C21 C15 178.09(8) . . . . ?
Cu1 O2 C21 O1 -0.15(19) 2_575 . . . ?
Cu1 O2 C21 C15 -178.53(8) 2_575 . . . ?
Cu1 O4 C28 O3 5.15(19) 2_575 . . . ?
Cu1 O4 C28 C22 -173.51(9) 2_575 . . . ?
Cu1 N1 C2 C3 168.21(11) . . . . ?
Cu1 N1 C6 C5 -169.27(14) . . . . ?
F2 C12 C13 C14 178.42(13) . . . . ?
F2 C12 C11 C10 -178.30(14) . . . . ?
F1 C10 C9 C8 -1.0(2) . . . . ?
F1 C10 C9 C14 179.88(13) . . . . ?
O3 C28 C22 C23 -10.93(19) . . . . ?
O3 C28 C22 C27 169.94(13) . . . . ?
O4 C28 C22 C23 167.85(13) . . . . ?
O4 C28 C22 C27 -11.28(19) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C15 C20 C19 C18 -0.3(2) . . . . ?
C16 C15 C20 C19 0.1(2) . . . . ?
C16 C15 C21 O1 -3.64(19) . . . . ?
C16 C15 C21 O2 174.88(12) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
C20 C15 C16 C17 0.5(2) . . . . ?
C20 C15 C21 O1 178.61(12) . . . . ?
C20 C15 C21 O2 -2.87(18) . . . . ?
C20 C19 C18 C17 0.1(2) . . . . ?
C12 C13 C14 C9 -0.5(2) . . . . ?
C12 C11 C10 F1 178.81(14) . . . . ?
C12 C11 C10 C9 0.2(2) . . . . ?
C24 C23 C22 C28 -178.22(13) . . . . ?
C24 C23 C22 C27 0.9(2) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C13 C12 C11 C10 1.1(2) . . . . ?
C13 C14 C9 C8 -177.49(13) . . . . ?
C13 C14 C9 C10 1.6(2) . . . . ?
C21 C15 C16 C17 -177.30(13) . . . . ?
C21 C15 C20 C19 177.82(12) . . . . ?
C3 C4 C5 C6 -1.9(2) . . . . ?
C2 N1 C6 C5 0.7(2) . . . . ?
C2 C3 C4 C7 -178.02(14) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
C8 C7 C4 C3 2.1(3) . . . . ?
C8 C7 C4 C5 -177.22(16) . . . . ?
C11 C12 C13 C14 -1.0(2) . . . . ?
C11 C10 C9 C8 177.63(15) . . . . ?
C11 C10 C9 C14 -1.5(2) . . . . ?
C22 C27 C26 C25 -0.7(2) . . . . ?
C9 C8 C7 C4 -178.78(14) . . . . ?
C25 C24 C23 C22 -1.3(2) . . . . ?
C7 C8 C9 C10 -168.17(15) . . . . ?
C7 C8 C9 C14 10.9(2) . . . . ?
C7 C4 C5 C6 177.42(16) . . . . ?
C4 C3 C2 N1 0.4(2) . . . . ?
C4 C5 C6 N1 1.0(3) . . . . ?
C26 C27 C22 C23 0.1(2) . . . . ?
C26 C27 C22 C28 179.19(13) . . . . ?
C6 N1 C2 C3 -1.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_j575
_database_code_depnum_ccdc_archive 'CCDC 2487112'
loop_
_audit_author_name
_audit_author_address
'Geetha geetha'
;NUS Singapore
Singapore
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_sum            'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_weight         1045.94
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5158(3)
_cell_length_b                   10.5630(3)
_cell_length_c                   12.1746(3)
_cell_angle_alpha                86.7850(10)
_cell_angle_beta                 73.7550(10)
_cell_angle_gamma                62.8830(10)
_cell_volume                     1151.58(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   0.964
_exptl_transmission_factor_min   0.803
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25960
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         3.170
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_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                5638
_reflns_number_total             6376
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.071
_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)+(0.0207P)²+0.7736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0750
_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:
 C22(H22), C12(H12), C26(H26), C15(H15), C1(H1), C17(H17), C2(H2), C10(H10),
 C13(H13), C23(H23), C18(H18), C19(H19), C6(H6), C24(H24), C25(H25), C16(H16),
 C7(H7), C4(H4), C5(H5)
;
_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 0.05381(2) 0.93956(2) 0.08602(2) 0.01104(6) Uani 1 1 d . . . . .
F2 F 0.62081(13) 0.55843(14) 0.92841(9) 0.0300(3) Uani 1 1 d . . . . .
O1 O 0.24190(13) 0.92326(13) -0.01968(10) 0.0160(2) Uani 1 1 d . . . . .
F1 F 0.74164(12) 0.60731(15) 0.53359(9) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.15390(13) 1.01860(13) -0.16871(10) 0.0164(2) Uani 1 1 d . . . . .
O4 O 0.08129(13) 0.76636(12) 0.00820(10) 0.0165(2) Uani 1 1 d . . . . .
O3 O -0.00884(13) 0.86690(12) -0.13877(10) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.14989(16) 0.84091(15) 0.22337(12) 0.0158(3) Uani 1 1 d . . . . .
C21 C 0.40648(18) 0.95149(17) -0.18435(14) 0.0143(3) Uani 1 1 d . . . . .
C27 C 0.25595(17) 0.96477(16) -0.11965(13) 0.0130(3) Uani 1 1 d . . . . .
C22 C 0.51394(19) 0.91866(18) -0.12702(15) 0.0177(3) Uani 1 1 d . . . . .
H22 H 0.492501 0.902322 -0.047960 0.021 Uiso 1 1 calc R U . . .
C12 C 0.43991(19) 0.60831(18) 0.83284(14) 0.0166(3) Uani 1 1 d . . . . .
H12 H 0.371071 0.608003 0.902560 0.020 Uiso 1 1 calc R U . . .
C26 C 0.43939(19) 0.97283(18) -0.30074(15) 0.0186(3) Uani 1 1 d . . . . .
H26 H 0.366786 0.994833 -0.340429 0.022 Uiso 1 1 calc R U . . .
C15 C 0.15542(19) 0.49585(18) -0.07802(15) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.179920 0.503943 -0.010199 0.022 Uiso 1 1 calc R U . . .
C1 C 0.29728(19) 0.77847(17) 0.21045(14) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.362916 0.761447 0.135040 0.019 Uiso 1 1 calc R U . . .
C20 C 0.04811(17) 0.76167(17) -0.08280(14) 0.0133(3) Uani 1 1 d . . . . .
C17 C 0.1556(2) 0.3500(2) -0.22319(17) 0.0253(4) Uani 1 1 d . . . . .
H17 H 0.180619 0.258575 -0.254772 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5820(2) 0.58185(19) 0.82936(15) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.35843(19) 0.73763(17) 0.30143(14) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.463476 0.694343 0.287884 0.019 Uiso 1 1 calc R U . . .
C14 C 0.08207(17) 0.61798(17) -0.13038(14) 0.0142(3) Uani 1 1 d . . . . .
C10 C 0.6860(2) 0.5791(2) 0.73033(15) 0.0216(4) Uani 1 1 d . . . . .
H10 H 0.784016 0.558696 0.729863 0.026 Uiso 1 1 calc R U . . .
C13 C 0.40083(18) 0.63534(17) 0.73131(14) 0.0153(3) Uani 1 1 d . . . . .
H13 H 0.303553 0.652861 0.732156 0.018 Uiso 1 1 calc R U . . .
C23 C 0.6524(2) 0.90967(19) -0.18493(17) 0.0224(4) Uani 1 1 d . . . . .
H23 H 0.724630 0.889442 -0.145238 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0818(2) 0.4713(2) -0.27547(16) 0.0215(4) Uani 1 1 d . . . . .
H18 H 0.056350 0.462894 -0.342728 0.026 Uiso 1 1 calc R U . . .
C19 C 0.04512(18) 0.60557(18) -0.22910(14) 0.0167(3) Uani 1 1 d . . . . .
H19 H -0.005126 0.688593 -0.264960 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3161(2) 0.72599(19) 0.51590(14) 0.0190(3) Uani 1 1 d . . . . .
H6 H 0.241465 0.743909 0.586902 0.023 Uiso 1 1 calc R U . . .
C9 C 0.64130(19) 0.60724(19) 0.63164(14) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.26486(19) 0.76046(18) 0.41306(14) 0.0169(3) Uani 1 1 d . . . . .
C24 C 0.6844(2) 0.9304(2) -0.30093(17) 0.0242(4) Uani 1 1 d . . . . .
H24 H 0.779398 0.922945 -0.341019 0.029 Uiso 1 1 calc R U . . .
C8 C 0.49903(18) 0.63783(17) 0.62761(14) 0.0145(3) Uani 1 1 d . . . . .
C25 C 0.5784(2) 0.9619(2) -0.35867(16) 0.0242(4) Uani 1 1 d . . . . .
H25 H 0.600992 0.976096 -0.438136 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1929(2) 0.36186(19) -0.12495(17) 0.0240(4) Uani 1 1 d . . . . .
H16 H 0.243978 0.278623 -0.089657 0.029 Uiso 1 1 calc R U . . .
C7 C 0.45625(19) 0.67211(18) 0.52102(14) 0.0161(3) Uani 1 1 d . . . . .
H7 H 0.532767 0.654998 0.451335 0.019 Uiso 1 1 calc R U . . .
C4 C 0.1123(2) 0.8217(2) 0.42520(15) 0.0255(4) Uani 1 1 d . . . . .
H4 H 0.043975 0.836897 0.499192 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0603(2) 0.8604(2) 0.32997(15) 0.0237(4) Uani 1 1 d . . . . .
H5 H -0.044233 0.902789 0.340827 0.028 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 2.6471(4) 2_575 ?
Cu01 O1 1.9718(11) . ?
Cu01 O2 1.9797(11) 2_575 ?
Cu01 O4 1.9717(12) . ?
Cu01 O3 1.9777(12) 2_575 ?
Cu01 N1 2.1663(14) . ?
F2 C11 1.3533(18) . ?
O1 C27 1.2625(19) . ?
F1 C9 1.3544(19) . ?
O2 C27 1.2633(19) . ?
O4 C20 1.2609(19) . ?
O3 C20 1.2629(19) . ?
N1 C1 1.344(2) . ?
N1 C5 1.336(2) . ?
C21 C27 1.503(2) . ?
C21 C22 1.393(2) . ?
C21 C26 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(2) . ?
C12 C13 1.384(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(2) . ?
C15 C16 1.393(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(2) . ?
C20 C14 1.502(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C17 C16 1.387(3) . ?
C11 C10 1.374(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(2) . ?
C14 C19 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(2) . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C6 C3 1.462(2) . ?
C6 C7 1.335(2) . ?
C9 C8 1.394(2) . ?
C3 C4 1.395(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C8 C7 1.464(2) . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.381(2) . ?
C5 H5 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
O1 Cu01 Cu01 82.81(3) . 2_575 ?
O1 Cu01 O2 168.13(5) . 2_575 ?
O1 Cu01 O3 87.97(5) . 2_575 ?
O1 Cu01 N1 95.00(5) . . ?
O2 Cu01 Cu01 85.52(3) 2_575 2_575 ?
O2 Cu01 N1 96.66(5) 2_575 . ?
O4 Cu01 Cu01 82.17(3) . 2_575 ?
O4 Cu01 O1 90.79(5) . . ?
O4 Cu01 O2 89.71(5) . 2_575 ?
O4 Cu01 O3 168.33(5) . 2_575 ?
O4 Cu01 N1 98.27(5) . . ?
O3 Cu01 Cu01 86.16(3) 2_575 2_575 ?
O3 Cu01 O2 89.15(5) 2_575 2_575 ?
O3 Cu01 N1 93.39(5) 2_575 . ?
N1 Cu01 Cu01 177.78(4) . 2_575 ?
C27 O1 Cu01 124.78(10) . . ?
C27 O2 Cu01 121.09(10) . 2_575 ?
C20 O4 Cu01 125.48(11) . . ?
C20 O3 Cu01 120.42(10) . 2_575 ?
C1 N1 Cu01 122.83(11) . . ?
C5 N1 Cu01 119.29(11) . . ?
C5 N1 C1 117.10(14) . . ?
C22 C21 C27 119.63(14) . . ?
C26 C21 C27 120.76(15) . . ?
C26 C21 C22 119.61(15) . . ?
O1 C27 O2 125.62(15) . . ?
O1 C27 C21 116.84(14) . . ?
O2 C27 C21 117.53(14) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.33(16) . . ?
C23 C22 H22 119.8 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.74(16) . . ?
C13 C12 H12 121.1 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.91(17) . . ?
C25 C26 H26 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.12(17) . . ?
C16 C15 H15 119.9 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.37(15) . . ?
C2 C1 H1 118.3 . . ?
O4 C20 O3 125.76(15) . . ?
O4 C20 C14 117.26(14) . . ?
O3 C20 C14 116.97(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.17(17) . . ?
F2 C11 C12 118.44(16) . . ?
F2 C11 C10 118.36(15) . . ?
C10 C11 C12 123.20(15) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.60(15) . . ?
C3 C2 H2 120.2 . . ?
C15 C14 C20 120.03(15) . . ?
C19 C14 C15 119.69(15) . . ?
C19 C14 C20 120.25(15) . . ?
C11 C10 H10 121.6 . . ?
C11 C10 C9 116.75(16) . . ?
C9 C10 H10 121.6 . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C8 122.50(15) . . ?
C8 C13 H13 118.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.64(17) . . ?
C24 C23 H23 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.92(17) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.08(16) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C3 C6 H6 116.4 . . ?
C7 C6 H6 116.4 . . ?
C7 C6 C3 127.17(16) . . ?
F1 C9 C10 117.54(15) . . ?
F1 C9 C8 118.51(15) . . ?
C10 C9 C8 123.94(16) . . ?
C2 C3 C6 124.50(15) . . ?
C4 C3 C2 116.55(15) . . ?
C4 C3 C6 118.95(15) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.30(17) . . ?
C25 C24 H24 119.9 . . ?
C13 C8 C7 122.69(15) . . ?
C9 C8 C13 115.84(15) . . ?
C9 C8 C7 121.46(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.20(17) . . ?
C24 C25 H25 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.02(17) . . ?
C17 C16 H16 120.0 . . ?
C6 C7 C8 123.90(15) . . ?
C6 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.21(16) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.13(16) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?

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 O1 C27 O2 -2.4(2) . . . . ?
Cu01 O1 C27 C21 176.25(10) . . . . ?
Cu01 O2 C27 O1 5.2(2) 2_575 . . . ?
Cu01 O2 C27 C21 -173.41(10) 2_575 . . . ?
Cu01 O4 C20 O3 -0.4(2) . . . . ?
Cu01 O4 C20 C14 178.24(10) . . . . ?
Cu01 O3 C20 O4 0.1(2) 2_575 . . . ?
Cu01 O3 C20 C14 -178.57(10) 2_575 . . . ?
Cu01 N1 C1 C2 168.21(13) . . . . ?
Cu01 N1 C5 C4 -169.12(16) . . . . ?
F2 C11 C10 C9 -178.27(16) . . . . ?
F1 C9 C8 C13 179.66(15) . . . . ?
F1 C9 C8 C7 -1.1(3) . . . . ?
O4 C20 C14 C15 -3.7(2) . . . . ?
O4 C20 C14 C19 178.49(14) . . . . ?
O3 C20 C14 C15 175.05(15) . . . . ?
O3 C20 C14 C19 -2.7(2) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C21 C26 C25 C24 -0.3(3) . . . . ?
C27 C21 C22 C23 -178.31(15) . . . . ?
C27 C21 C26 C25 179.17(15) . . . . ?
C22 C21 C27 O1 -10.9(2) . . . . ?
C22 C21 C27 O2 167.88(15) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
C12 C13 C8 C9 1.8(2) . . . . ?
C12 C13 C8 C7 -177.43(16) . . . . ?
C26 C21 C27 O1 169.68(15) . . . . ?
C26 C21 C27 O2 -11.6(2) . . . . ?
C26 C21 C22 C23 1.1(3) . . . . ?
C15 C14 C19 C18 -0.2(2) . . . . ?
C1 N1 C5 C4 1.1(3) . . . . ?
C1 C2 C3 C6 -178.02(16) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C20 C14 C19 C18 177.63(15) . . . . ?
C17 C18 C19 C14 -0.2(3) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C11 C10 C9 F1 178.91(16) . . . . ?
C11 C10 C9 C8 0.1(3) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C10 C9 C8 C13 -1.5(3) . . . . ?
C10 C9 C8 C7 177.70(17) . . . . ?
C13 C12 C11 F2 178.53(15) . . . . ?
C13 C12 C11 C10 -1.0(3) . . . . ?
C13 C8 C7 C6 11.3(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C18 C17 C16 C15 0.4(3) . . . . ?
C6 C3 C4 C5 177.55(18) . . . . ?
C9 C8 C7 C6 -167.87(18) . . . . ?
C3 C6 C7 C8 -178.78(16) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C16 C15 C14 C20 -177.17(15) . . . . ?
C16 C15 C14 C19 0.6(2) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C7 C6 C3 C2 1.9(3) . . . . ?
C7 C6 C3 C4 -177.45(19) . . . . ?
C5 N1 C1 C2 -1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_j092
_database_code_depnum_ccdc_archive 'CCDC 2486473'
loop_
_audit_author_name
_audit_author_address
'Geetha geetha'
;NUS Singapore
Singapore
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H36 Cu2 F4 N2 O8'
_chemical_formula_sum            'C54 H36 Cu2 F4 N2 O8'
_chemical_formula_weight         1043.93
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7560(3)
_cell_length_b                   9.7788(3)
_cell_length_c                   14.3088(4)
_cell_angle_alpha                77.5620(10)
_cell_angle_beta                 71.6560(10)
_cell_angle_gamma                64.9910(10)
_cell_volume                     1168.84(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18805
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_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                5962
_reflns_number_total             6537
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.037
_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)+(0.0547P)²+2.2255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F00V(0.5) F1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X)
;
_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 0.58257(3) 0.03675(3) 0.54134(2) 0.01444(8) Uani 1 1 d . . . . .
O002 O 0.6205(2) 0.1655(2) 0.41706(13) 0.0246(3) Uani 1 1 d . . . . .
O003 O 0.48341(19) 0.10111(19) 0.34687(12) 0.0207(3) Uani 1 1 d . . . . .
O004 O 0.24096(18) 0.13757(18) 0.51976(12) 0.0212(3) Uani 1 1 d . . . . .
O005 O 0.38151(19) 0.20102(19) 0.58791(14) 0.0246(3) Uani 1 1 d . . . . .
N006 N 0.7117(2) 0.0842(2) 0.62007(14) 0.0199(4) Uani 1 1 d . . . . .
F007 F 1.3167(3) 0.2029(3) 1.08707(19) 0.0650(7) Uani 1 1 d . . . . .
C008 C 0.6709(3) 0.3708(3) 0.25495(17) 0.0216(4) Uani 1 1 d . . . . .
H008 H 0.696472 0.374187 0.312998 0.026 Uiso 1 1 calc R U . . .
C009 C 0.5998(2) 0.2733(2) 0.25533(16) 0.0174(4) Uani 1 1 d . . . . .
C00A C 0.5628(3) 0.2685(3) 0.16993(17) 0.0210(4) Uani 1 1 d . . . . .
H00A H 0.513429 0.202962 0.170127 0.025 Uiso 1 1 calc R U . . .
C00B C 0.5646(2) 0.1726(2) 0.34716(15) 0.0164(4) Uani 1 1 d . . . . .
C00C C 0.6685(3) 0.4572(3) 0.08436(19) 0.0270(5) Uani 1 1 d . . . . .
H00C H 0.691948 0.519782 0.026001 0.032 Uiso 1 1 calc R U . . .
C00D C -0.0308(2) 0.3805(2) 0.59469(16) 0.0190(4) Uani 1 1 d . . . . .
H00D H -0.039804 0.315344 0.558356 0.023 Uiso 1 1 calc R U . . .
C00E C 0.7044(3) 0.4631(3) 0.16966(19) 0.0264(5) Uani 1 1 d . . . . .
H00E H 0.751863 0.530232 0.169691 0.032 Uiso 1 1 calc R U . . .
C00F C -0.1614(3) 0.5041(3) 0.63315(17) 0.0223(4) Uani 1 1 d . . . . .
H00F H -0.259979 0.522691 0.623495 0.027 Uiso 1 1 calc R U . . .
C00G C 0.2558(2) 0.2207(2) 0.56909(15) 0.0163(4) Uani 1 1 d . . . . .
C00H C 0.1136(2) 0.3525(2) 0.60972(15) 0.0163(4) Uani 1 1 d . . . . .
C00I C 0.5981(3) 0.3595(3) 0.08453(18) 0.0252(5) Uani 1 1 d . . . . .
H00I H 0.574150 0.355014 0.026114 0.030 Uiso 1 1 calc R U . . .
C00J C -0.1491(3) 0.6005(3) 0.6854(2) 0.0279(5) Uani 1 1 d . . . . .
H00J H -0.238756 0.685069 0.711264 0.033 Uiso 1 1 calc R U . . .
C00K C 0.8543(3) 0.1276(3) 0.74780(18) 0.0277(5) Uani 1 1 d . . . . .
C00L C 0.1258(3) 0.4492(3) 0.66244(19) 0.0254(5) Uani 1 1 d . . . . .
H00L H 0.223954 0.430436 0.672821 0.030 Uiso 1 1 calc R U . . .
C00M C 1.1301(3) 0.1323(3) 0.88924(18) 0.0241(4) Uani 1 1 d . . . . .
C00N C 0.8596(3) -0.0044(3) 0.62093(19) 0.0244(4) Uani 1 1 d . . . . .
H00N H 0.915705 -0.082535 0.577719 0.029 Uiso 1 1 calc R U . . .
C00O C 1.0422(3) 0.1673(3) 0.9841(2) 0.0305(5) Uani 1 1 d . . . . .
H00O H 0.936777 0.175193 1.004222 0.037 Uiso 1 1 calc R U . . .
C00P C 0.9350(3) 0.0139(3) 0.6834(2) 0.0296(5) Uani 1 1 d . . . . .
H00P H 1.040586 -0.050873 0.681961 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.7023(3) 0.2203(3) 0.74476(19) 0.0303(5) Uani 1 1 d . . . . .
H00Q H 0.643594 0.300500 0.786298 0.036 Uiso 1 1 calc R U . . .
C00R C 0.6367(3) 0.1955(3) 0.68106(18) 0.0268(5) Uani 1 1 d . . . . .
H00R H 0.532174 0.260828 0.680008 0.032 Uiso 1 1 calc R U . . .
C00S C 0.9202(3) 0.1540(3) 0.81858(19) 0.0282(5) Uani 1 1 d . . . . .
H00S H 0.848102 0.212397 0.871359 0.034 Uiso 1 1 calc R U . . .
C00T C -0.0050(3) 0.5728(3) 0.6998(2) 0.0321(6) Uani 1 1 d . . . . .
H00T H 0.003909 0.638868 0.735465 0.039 Uiso 1 1 calc R U . . .
C00U C 1.1057(4) 0.1908(3) 1.0498(2) 0.0422(7) Uani 1 1 d . . . . .
F00V F 1.4865(3) 0.1357(4) 0.9165(2) 0.0270(6) Uani 0.5 1 d . . P . .
C00W C 1.0706(3) 0.1040(3) 0.81554(19) 0.0278(5) Uani 1 1 d . . . . .
H00W H 1.144349 0.046451 0.762800 0.033 Uiso 1 1 calc R U . . .
C00X C 1.2861(3) 0.1181(3) 0.8612(2) 0.0310(5) Uani 1 1 d . . . . .
H00X H 1.349179 0.092774 0.796732 0.037 Uiso 1 1 calc R U . . .
C00Y C 1.2558(5) 0.1790(3) 1.0219(3) 0.0464(9) Uani 1 1 d . . . . .
C00Z C 1.3475(4) 0.1417(3) 0.9291(3) 0.0442(8) Uani 1 1 d . . . . .
F1 F 1.0513(7) 0.2188(6) 1.1326(3) 0.0755(16) 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 2.6564(5) 2_656 ?
Cu01 O002 1.9750(17) . ?
Cu01 O003 1.9868(16) 2_656 ?
Cu01 O004 1.9615(15) 2_656 ?
Cu01 O005 1.9611(16) . ?
Cu01 N006 2.1644(18) . ?
O002 C00B 1.259(3) . ?
O003 C00B 1.260(3) . ?
O004 C00G 1.262(3) . ?
O005 C00G 1.264(2) . ?
N006 C00N 1.335(3) . ?
N006 C00R 1.347(3) . ?
F007 C00Y 1.356(3) . ?
C008 H008 0.9500 . ?
C008 C009 1.395(3) . ?
C008 C00E 1.391(3) . ?
C009 C00A 1.393(3) . ?
C009 C00B 1.503(3) . ?
C00A H00A 0.9500 . ?
C00A C00I 1.389(3) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.390(4) . ?
C00C C00I 1.392(3) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.389(3) . ?
C00D C00H 1.394(3) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00J 1.384(4) . ?
C00G C00H 1.492(3) . ?
C00H C00L 1.391(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00T 1.389(4) . ?
C00K C00P 1.396(4) . ?
C00K C00Q 1.382(4) . ?
C00K C00S 1.472(3) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.386(3) . ?
C00M C00O 1.384(4) . ?
C00M C00W 1.474(3) . ?
C00M C00X 1.400(4) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.403(3) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.378(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.376(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00W 1.325(4) . ?
C00T H00T 0.9500 . ?
C00U C00Y 1.352(5) . ?
C00U F1 1.175(5) . ?
F00V C00Z 1.287(4) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.392(4) . ?
C00Y C00Z 1.372(6) . ?

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
O002 Cu01 Cu01 86.18(5) . 2_656 ?
O002 Cu01 O003 167.97(6) . 2_656 ?
O002 Cu01 N006 98.81(7) . . ?
O003 Cu01 Cu01 81.81(5) 2_656 2_656 ?
O003 Cu01 N006 93.20(7) 2_656 . ?
O004 Cu01 Cu01 84.54(5) 2_656 2_656 ?
O004 Cu01 O002 89.33(8) 2_656 . ?
O004 Cu01 O003 90.23(7) 2_656 2_656 ?
O004 Cu01 N006 95.60(7) 2_656 . ?
O005 Cu01 Cu01 83.40(5) . 2_656 ?
O005 Cu01 O002 89.12(8) . . ?
O005 Cu01 O003 88.81(7) . 2_656 ?
O005 Cu01 O004 167.91(7) . 2_656 ?
O005 Cu01 N006 96.48(7) . . ?
N006 Cu01 Cu01 175.01(5) . 2_656 ?
C00B O002 Cu01 120.85(15) . . ?
C00B O003 Cu01 125.39(14) . 2_656 ?
C00G O004 Cu01 122.67(14) . 2_656 ?
C00G O005 Cu01 124.00(14) . . ?
C00N N006 Cu01 122.64(16) . . ?
C00N N006 C00R 117.2(2) . . ?
C00R N006 Cu01 119.59(15) . . ?
C009 C008 H008 120.0 . . ?
C00E C008 H008 120.0 . . ?
C00E C008 C009 120.1(2) . . ?
C008 C009 C00B 120.14(19) . . ?
C00A C009 C008 119.8(2) . . ?
C00A C009 C00B 120.11(19) . . ?
C009 C00A H00A 120.0 . . ?
C00I C00A C009 120.1(2) . . ?
C00I C00A H00A 120.0 . . ?
O002 C00B O003 125.7(2) . . ?
O002 C00B C009 117.18(19) . . ?
O003 C00B C009 117.07(18) . . ?
C00E C00C H00C 120.0 . . ?
C00E C00C C00I 120.0(2) . . ?
C00I C00C H00C 120.0 . . ?
C00F C00D H00D 120.2 . . ?
C00F C00D C00H 119.6(2) . . ?
C00H C00D H00D 120.2 . . ?
C008 C00E H00E 120.0 . . ?
C00C C00E C008 120.0(2) . . ?
C00C C00E H00E 120.0 . . ?
C00D C00F H00F 119.7 . . ?
C00J C00F C00D 120.6(2) . . ?
C00J C00F H00F 119.7 . . ?
O004 C00G O005 125.36(19) . . ?
O004 C00G C00H 117.68(18) . . ?
O005 C00G C00H 116.96(18) . . ?
C00D C00H C00G 120.79(19) . . ?
C00L C00H C00D 119.74(19) . . ?
C00L C00H C00G 119.47(19) . . ?
C00A C00I C00C 120.1(2) . . ?
C00A C00I H00I 119.9 . . ?
C00C C00I H00I 119.9 . . ?
C00F C00J H00J 120.2 . . ?
C00F C00J C00T 119.6(2) . . ?
C00T C00J H00J 120.2 . . ?
C00P C00K C00S 124.3(2) . . ?
C00Q C00K C00P 117.4(2) . . ?
C00Q C00K C00S 118.3(2) . . ?
C00H C00L H00L 119.9 . . ?
C00T C00L C00H 120.1(2) . . ?
C00T C00L H00L 119.9 . . ?
C00O C00M C00W 123.8(2) . . ?
C00O C00M C00X 119.0(2) . . ?
C00X C00M C00W 117.2(2) . . ?
N006 C00N H00N 118.9 . . ?
N006 C00N C00P 122.3(2) . . ?
C00P C00N H00N 118.9 . . ?
C00M C00O H00O 119.6 . . ?
C00U C00O C00M 120.8(3) . . ?
C00U C00O H00O 119.6 . . ?
C00K C00P C00N 119.7(2) . . ?
C00K C00P H00P 120.1 . . ?
C00N C00P H00P 120.1 . . ?
C00K C00Q H00Q 120.3 . . ?
C00R C00Q C00K 119.4(2) . . ?
C00R C00Q H00Q 120.3 . . ?
N006 C00R C00Q 124.0(2) . . ?
N006 C00R H00R 118.0 . . ?
C00Q C00R H00R 118.0 . . ?
C00K C00S H00S 117.0 . . ?
C00W C00S C00K 126.1(2) . . ?
C00W C00S H00S 117.0 . . ?
C00J C00T H00T 119.9 . . ?
C00L C00T C00J 120.3(2) . . ?
C00L C00T H00T 119.9 . . ?
C00Y C00U C00O 120.0(3) . . ?
F1 C00U C00O 130.7(5) . . ?
F1 C00U C00Y 109.3(4) . . ?
C00M C00W H00W 118.1 . . ?
C00S C00W C00M 123.8(2) . . ?
C00S C00W H00W 118.1 . . ?
C00M C00X H00X 120.5 . . ?
C00Z C00X C00M 119.0(3) . . ?
C00Z C00X H00X 120.5 . . ?
F007 C00Y C00Z 119.7(3) . . ?
C00U C00Y F007 119.4(4) . . ?
C00U C00Y C00Z 121.0(3) . . ?
F00V C00Z C00X 127.9(4) . . ?
F00V C00Z C00Y 111.8(3) . . ?
C00Y C00Z C00X 120.3(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 O002 C00B O003 -0.9(3) . . . . ?
Cu01 O002 C00B C009 -179.88(13) . . . . ?
Cu01 O003 C00B O002 2.0(3) 2_656 . . . ?
Cu01 O003 C00B C009 -179.06(13) 2_656 . . . ?
Cu01 O004 C00G O005 -2.3(3) 2_656 . . . ?
Cu01 O004 C00G C00H 178.42(14) 2_656 . . . ?
Cu01 O005 C00G O004 1.2(3) . . . . ?
Cu01 O005 C00G C00H -179.47(14) . . . . ?
Cu01 N006 C00N C00P -170.35(19) . . . . ?
Cu01 N006 C00R C00Q 170.3(2) . . . . ?
O004 C00G C00H C00D 1.0(3) . . . . ?
O004 C00G C00H C00L -178.4(2) . . . . ?
O005 C00G C00H C00D -178.4(2) . . . . ?
O005 C00G C00H C00L 2.2(3) . . . . ?
N006 C00N C00P C00K 0.3(4) . . . . ?
F007 C00Y C00Z F00V -0.5(4) . . . . ?
F007 C00Y C00Z C00X -179.5(3) . . . . ?
C008 C009 C00A C00I 0.6(3) . . . . ?
C008 C009 C00B O002 -9.4(3) . . . . ?
C008 C009 C00B O003 171.51(19) . . . . ?
C009 C008 C00E C00C -0.6(4) . . . . ?
C009 C00A C00I C00C -0.9(4) . . . . ?
C00A C009 C00B O002 170.0(2) . . . . ?
C00A C009 C00B O003 -9.1(3) . . . . ?
C00B C009 C00A C00I -178.8(2) . . . . ?
C00D C00F C00J C00T -0.3(4) . . . . ?
C00D C00H C00L C00T 0.0(4) . . . . ?
C00E C008 C009 C00A 0.1(3) . . . . ?
C00E C008 C009 C00B 179.5(2) . . . . ?
C00E C00C C00I C00A 0.4(4) . . . . ?
C00F C00D C00H C00G -179.9(2) . . . . ?
C00F C00D C00H C00L -0.5(3) . . . . ?
C00F C00J C00T C00L -0.2(4) . . . . ?
C00G C00H C00L C00T 179.4(2) . . . . ?
C00H C00D C00F C00J 0.6(3) . . . . ?
C00H C00L C00T C00J 0.4(4) . . . . ?
C00I C00C C00E C008 0.4(4) . . . . ?
C00K C00Q C00R N006 0.2(4) . . . . ?
C00K C00S C00W C00M -179.2(2) . . . . ?
C00M C00O C00U C00Y -0.3(4) . . . . ?
C00M C00O C00U F1 -178.7(4) . . . . ?
C00M C00X C00Z F00V -179.0(3) . . . . ?
C00M C00X C00Z C00Y -0.3(4) . . . . ?
C00N N006 C00R C00Q -1.4(4) . . . . ?
C00O C00M C00W C00S 22.4(4) . . . . ?
C00O C00M C00X C00Z -0.9(4) . . . . ?
C00O C00U C00Y F007 179.8(3) . . . . ?
C00O C00U C00Y C00Z -0.9(5) . . . . ?
C00P C00K C00Q C00R 1.2(4) . . . . ?
C00P C00K C00S C00W 18.2(4) . . . . ?
C00Q C00K C00P C00N -1.5(4) . . . . ?
C00Q C00K C00S C00W -162.2(3) . . . . ?
C00R N006 C00N C00P 1.2(4) . . . . ?
C00S C00K C00P C00N 178.1(2) . . . . ?
C00S C00K C00Q C00R -178.3(2) . . . . ?
C00U C00Y C00Z F00V -179.9(3) . . . . ?
C00U C00Y C00Z C00X 1.2(5) . . . . ?
C00W C00M C00O C00U 179.3(3) . . . . ?
C00W C00M C00X C00Z -179.1(2) . . . . ?
C00X C00M C00O C00U 1.2(4) . . . . ?
C00X C00M C00W C00S -159.5(3) . . . . ?
F1 C00U C00Y F007 -1.6(5) . . . . ?
F1 C00U C00Y C00Z 177.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_j061
_database_code_depnum_ccdc_archive 'CCDC 2486474'
loop_
_audit_author_name
_audit_author_address
'Geetha geetha'
;NUS Singapore
Singapore
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2025-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H19 Cu F2 N O4)'
_chemical_formula_sum            'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_weight         1045.94
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1882(4)
_cell_length_b                   16.7531(8)
_cell_length_c                   16.8987(8)
_cell_angle_alpha                60.751(2)
_cell_angle_beta                 72.720(2)
_cell_angle_gamma                74.193(2)
_cell_volume                     2374.81(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36894
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.559
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_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                10053
_reflns_number_total             13240
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         13240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+1.7418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1456
_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:
 C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X), C00Z(H00Z),
 C011(H011), C013(H013), C014(H014), C015(H015), C017(H017), C019(H019),
 C01B(H01B), C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y)
;
_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 0.00771(3) 0.45834(2) 0.58904(2) 0.01388(8) Uani 1 1 d . . . . .
Cu02 Cu 0.56283(3) 0.02576(2) 0.91247(2) 0.01510(8) Uani 1 1 d . . . . .
F003 F 0.72805(18) 0.11637(14) 0.30779(12) 0.0305(4) Uani 1 1 d . . . . .
F004 F 0.12818(18) 0.38394(13) 1.13343(12) 0.0291(4) Uani 1 1 d . . . . .
F005 F -0.34413(18) 0.35471(13) 1.19456(12) 0.0297(4) Uani 1 1 d . . . . .
F6 F 1.14758(18) 0.13400(14) 0.35971(12) 0.0314(4) Uani 1 1 d . . . . .
O007 O 0.11820(19) 0.35187(13) 0.56592(13) 0.0190(4) Uani 1 1 d . . . . .
O008 O -0.17119(19) 0.47743(13) 0.46324(12) 0.0188(4) Uani 1 1 d . . . . .
O009 O 0.1146(2) 0.42562(14) 0.41383(13) 0.0225(4) Uani 1 1 d . . . . .
O00A O 0.26950(19) 0.02766(13) 1.03248(13) 0.0193(4) Uani 1 1 d . . . . .
O00B O -0.15920(19) 0.40670(14) 0.61385(13) 0.0213(4) Uani 1 1 d . . . . .
O00C O 0.5528(2) 0.14512(13) 0.91398(13) 0.0206(4) Uani 1 1 d . . . . .
O00D O 0.4530(2) 0.09989(14) 1.06403(14) 0.0255(4) Uani 1 1 d . . . . .
O10 O 0.3758(2) 0.06990(15) 0.88395(13) 0.0246(4) Uani 1 1 d . . . . .
N00F N 0.6708(2) 0.06212(16) 0.77219(15) 0.0178(4) Uani 1 1 d . . . . .
N00G N 0.0155(2) 0.41607(15) 0.73013(15) 0.0167(4) Uani 1 1 d . . . . .
C00H C 0.8005(3) 0.08135(19) 0.74362(19) 0.0195(5) Uani 1 1 d . . . . .
H00H H 0.843310 0.082165 0.786026 0.023 Uiso 1 1 calc R U . . .
C00I C -0.1129(3) 0.4053(2) 0.87853(18) 0.0213(5) Uani 1 1 d . . . . .
H00I H -0.200529 0.406331 0.918757 0.026 Uiso 1 1 calc R U . . .
C00J C -0.3374(3) 0.38050(18) 0.57005(18) 0.0162(5) Uani 1 1 d . . . . .
C00K C 0.0098(3) 0.39181(19) 0.90786(18) 0.0185(5) Uani 1 1 d . . . . .
C00L C -0.1050(3) 0.41705(19) 0.79029(19) 0.0197(5) Uani 1 1 d . . . . .
H00L H -0.189124 0.426291 0.771366 0.024 Uiso 1 1 calc R U . . .
C00M C 0.1342(3) 0.3897(2) 0.84568(19) 0.0217(5) Uani 1 1 d . . . . .
H00M H 0.219998 0.379800 0.862938 0.026 Uiso 1 1 calc R U . . .
C00N C -0.4103(3) 0.40501(19) 0.50156(19) 0.0181(5) Uani 1 1 d . . . . .
H00N H -0.379471 0.448334 0.439871 0.022 Uiso 1 1 calc R U . . .
C00O C 0.1332(3) 0.40204(19) 0.75846(18) 0.0191(5) Uani 1 1 d . . . . .
H00O H 0.219500 0.400500 0.717081 0.023 Uiso 1 1 calc R U . . .
C00P C 0.6794(3) 0.0799(2) 0.62120(19) 0.0242(6) Uani 1 1 d . . . . .
H00P H 0.633529 0.079042 0.580292 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.8159(3) 0.09909(19) 0.59113(18) 0.0206(5) Uani 1 1 d . . . . .
C00R C -0.1072(3) 0.37086(19) 1.15693(18) 0.0212(5) Uani 1 1 d . . . . .
C00S C 0.6121(3) 0.0622(2) 0.71076(19) 0.0215(5) Uani 1 1 d . . . . .
H00S H 0.519453 0.049477 0.729920 0.026 Uiso 1 1 calc R U . . .
C00T C 0.8752(3) 0.1001(2) 0.65505(19) 0.0219(6) Uani 1 1 d . . . . .
H00T H 0.967106 0.113755 0.637732 0.026 Uiso 1 1 calc R U . . .
C00U C -0.3819(3) 0.31609(19) 0.66024(19) 0.0189(5) Uani 1 1 d . . . . .
H00U H -0.331180 0.298203 0.706775 0.023 Uiso 1 1 calc R U . . .
C00V C -0.2127(3) 0.42471(18) 0.54729(18) 0.0156(5) Uani 1 1 d . . . . .
C00W C 0.2688(3) 0.06509(18) 0.94727(18) 0.0170(5) Uani 1 1 d . . . . .
C00X C -0.5279(3) 0.36611(19) 0.5235(2) 0.0208(5) Uani 1 1 d . . . . .
H00X H -0.577274 0.382412 0.476733 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.1503(3) 0.35713(18) 0.48534(18) 0.0169(5) Uani 1 1 d . . . . .
C00Z C 1.0671(3) 0.1464(2) 0.1602(2) 0.0284(7) Uani 1 1 d . . . . .
H00Z H 1.112685 0.153252 0.099870 0.034 Uiso 1 1 calc R U . . .
C010 C 0.9324(3) 0.12418(18) 0.34102(18) 0.0204(5) Uani 1 1 d . . . . .
C011 C 0.9268(3) 0.1370(2) 0.1906(2) 0.0265(6) Uani 1 1 d . . . . .
H011 H 0.875217 0.138393 0.151342 0.032 Uiso 1 1 calc R U . . .
C012 C 0.1313(3) 0.10847(18) 0.91815(18) 0.0170(5) Uani 1 1 d . . . . .
C013 C -0.1185(3) 0.1416(2) 0.9578(2) 0.0226(6) Uani 1 1 d . . . . .
H013 H -0.201766 0.136238 1.003170 0.027 Uiso 1 1 calc R U . . .
C014 C 0.0093(3) 0.10049(19) 0.98460(19) 0.0196(5) Uani 1 1 d . . . . .
H014 H 0.013500 0.066863 1.048418 0.024 Uiso 1 1 calc R U . . .
C015 C 0.5035(3) 0.3295(2) 0.8852(2) 0.0234(6) Uani 1 1 d . . . . .
H015 H 0.522324 0.318988 0.832184 0.028 Uiso 1 1 calc R U . . .
C016 C 0.4921(3) 0.2552(2) 0.9732(2) 0.0212(5) Uani 1 1 d . . . . .
C017 C -0.0022(3) 0.1984(2) 0.7975(2) 0.0238(6) Uani 1 1 d . . . . .
H017 H -0.006315 0.231731 0.733675 0.029 Uiso 1 1 calc R U . . .
C018 C 0.8649(3) 0.1257(2) 0.2789(2) 0.0233(6) Uani 1 1 d . . . . .
C019 C -0.5004(3) 0.27816(19) 0.6819(2) 0.0214(5) Uani 1 1 d . . . . .
H019 H -0.531411 0.234843 0.743615 0.026 Uiso 1 1 calc R U . . .
C01A C -0.2334(3) 0.3593(2) 1.2208(2) 0.0238(6) Uani 1 1 d . . . . .
C01B C -0.1402(3) 0.3560(2) 1.3357(2) 0.0275(6) Uani 1 1 d . . . . .
H01B H -0.151285 0.351575 1.395452 0.033 Uiso 1 1 calc R U . . .
C01C C 0.2411(3) 0.27514(19) 0.4725(2) 0.0195(5) Uani 1 1 d . . . . .
C01D C 0.0013(3) 0.3732(2) 1.18982(19) 0.0225(6) Uani 1 1 d . . . . .
C01E C -0.5738(3) 0.30311(19) 0.6142(2) 0.0217(6) Uani 1 1 d . . . . .
H01E H -0.655316 0.277333 0.629445 0.026 Uiso 1 1 calc R U . . .
C01F C -0.0998(3) 0.38007(19) 1.06476(19) 0.0218(5) Uani 1 1 d . . . . .
H01F H -0.185817 0.385109 1.050272 0.026 Uiso 1 1 calc R U . . .
C01G C 0.2479(3) 0.18803(19) 0.5471(2) 0.0228(6) Uani 1 1 d . . . . .
H01G H 0.195152 0.179741 0.606594 0.027 Uiso 1 1 calc R U . . .
C01H C 0.5004(3) 0.15906(19) 0.98517(19) 0.0192(5) Uani 1 1 d . . . . .
C01I C 0.0128(3) 0.3823(2) 0.99873(18) 0.0218(6) Uani 1 1 d . . . . .
H01I H 0.100461 0.377332 1.011184 0.026 Uiso 1 1 calc R U . . .
C01J C -0.1240(3) 0.1906(2) 0.8644(2) 0.0233(6) Uani 1 1 d . . . . .
H01J H -0.211233 0.219087 0.846002 0.028 Uiso 1 1 calc R U . . .
C01K C 0.8996(3) 0.1150(2) 0.49857(19) 0.0235(6) Uani 1 1 d . . . . .
H01K H 0.990496 0.129200 0.483936 0.028 Uiso 1 1 calc R U . . .
C01L C -0.2527(3) 0.3517(2) 1.3085(2) 0.0266(6) Uani 1 1 d . . . . .
H01L H -0.340768 0.343843 1.349056 0.032 Uiso 1 1 calc R U . . .
C01M C 0.1246(3) 0.1572(2) 0.82465(19) 0.0215(6) Uani 1 1 d . . . . .
H01M H 0.207753 0.162229 0.779248 0.026 Uiso 1 1 calc R U . . .
C01N C 0.8558(3) 0.11066(19) 0.43396(19) 0.0225(6) Uani 1 1 d . . . . .
H01N H 0.764073 0.097210 0.450138 0.027 Uiso 1 1 calc R U . . .
C01O C 0.3325(3) 0.1126(2) 0.5345(2) 0.0308(7) Uani 1 1 d . . . . .
H01O H 0.336514 0.052509 0.585040 0.037 Uiso 1 1 calc R U . . .
C01P C 1.1401(3) 0.1459(2) 0.2173(2) 0.0267(6) Uani 1 1 d . . . . .
H01P H 1.235696 0.152681 0.196586 0.032 Uiso 1 1 calc R U . . .
C01Q C -0.0118(3) 0.3665(2) 1.2766(2) 0.0254(6) Uani 1 1 d . . . . .
H01Q H 0.065559 0.369009 1.295309 0.030 Uiso 1 1 calc R U . . .
C01R C 1.0721(3) 0.1353(2) 0.3053(2) 0.0241(6) Uani 1 1 d . . . . .
C01S C 0.4874(3) 0.4190(2) 0.8750(2) 0.0288(6) Uani 1 1 d . . . . .
H01S H 0.494236 0.469738 0.815064 0.035 Uiso 1 1 calc R U . . .
C01T C 0.4674(3) 0.2704(2) 1.0505(2) 0.0301(7) Uani 1 1 d . . . . .
H01T H 0.459959 0.219751 1.110514 0.036 Uiso 1 1 calc R U . . .
C01U C 0.3192(3) 0.2879(2) 0.3853(2) 0.0247(6) Uani 1 1 d . . . . .
H01U H 0.313283 0.347527 0.334301 0.030 Uiso 1 1 calc R U . . .
C01V C 0.4058(3) 0.2132(2) 0.3731(2) 0.0318(7) Uani 1 1 d . . . . .
H01V H 0.461285 0.221871 0.314112 0.038 Uiso 1 1 calc R U . . .
C01W C 0.4615(3) 0.4340(2) 0.9522(2) 0.0330(7) Uani 1 1 d . . . . .
H01W H 0.449014 0.495215 0.945198 0.040 Uiso 1 1 calc R U . . .
C01X C 0.4109(4) 0.1260(2) 0.4474(3) 0.0359(8) Uani 1 1 d . . . . .
H01X H 0.468614 0.074664 0.438712 0.043 Uiso 1 1 calc R U . . .
C01Y C 0.4536(4) 0.3597(2) 1.0401(3) 0.0374(8) Uani 1 1 d . . . . .
H01Y H 0.438758 0.370005 1.092810 0.045 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 2.6620(6) 2_566 ?
Cu01 O007 1.9817(19) . ?
Cu01 O008 1.9713(18) 2_566 ?
Cu01 O009 1.9897(19) 2_566 ?
Cu01 O00B 1.9594(18) . ?
Cu01 N00G 2.150(2) . ?
Cu02 Cu02 2.6443(6) 2_657 ?
Cu02 O00A 1.9703(19) 2_657 ?
Cu02 O00C 1.9866(19) . ?
Cu02 O00D 1.986(2) 2_657 ?
Cu02 O10 1.959(2) . ?
Cu02 N00F 2.146(2) . ?
F003 C018 1.358(3) . ?
F004 C01D 1.356(3) . ?
F005 C01A 1.362(3) . ?
F6 C01R 1.352(3) . ?
O007 C00Y 1.266(3) . ?
O008 C00V 1.264(3) . ?
O009 C00Y 1.260(3) . ?
O00A C00W 1.260(3) . ?
O00B C00V 1.264(3) . ?
O00C C01H 1.270(3) . ?
O00D C01H 1.257(3) . ?
O10 C00W 1.269(3) . ?
N00F C00H 1.336(3) . ?
N00F C00S 1.342(3) . ?
N00G C00L 1.344(3) . ?
N00G C00O 1.342(3) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.383(4) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.401(4) . ?
C00I C00L 1.385(4) . ?
C00J C00N 1.392(4) . ?
C00J C00U 1.393(4) . ?
C00J C00V 1.502(3) . ?
C00K C00M 1.390(4) . ?
C00K C01I 1.473(4) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00O 1.387(4) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.387(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.400(4) . ?
C00P C00S 1.380(4) . ?
C00Q C00T 1.394(4) . ?
C00Q C01K 1.473(4) . ?
C00R C01A 1.401(4) . ?
C00R C01D 1.394(4) . ?
C00R C01F 1.469(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C019 1.387(4) . ?
C00W C012 1.496(4) . ?
C00X H00X 0.9500 . ?
C00X C01E 1.394(4) . ?
C00Y C01C 1.506(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.393(4) . ?
C00Z C01P 1.377(5) . ?
C010 C018 1.405(4) . ?
C010 C01N 1.465(4) . ?
C010 C01R 1.396(4) . ?
C011 H011 0.9500 . ?
C011 C018 1.374(4) . ?
C012 C014 1.392(4) . ?
C012 C01M 1.393(4) . ?
C013 H013 0.9500 . ?
C013 C014 1.391(4) . ?
C013 C01J 1.389(4) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.394(4) . ?
C015 C01S 1.391(4) . ?
C016 C01H 1.504(4) . ?
C016 C01T 1.388(4) . ?
C017 H017 0.9500 . ?
C017 C01J 1.395(4) . ?
C017 C01M 1.383(4) . ?
C019 H019 0.9500 . ?
C019 C01E 1.384(4) . ?
C01A C01L 1.381(4) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.385(5) . ?
C01B C01Q 1.385(4) . ?
C01C C01G 1.386(4) . ?
C01C C01U 1.392(4) . ?
C01D C01Q 1.383(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01I 1.336(4) . ?
C01G H01G 0.9500 . ?
C01G C01O 1.395(4) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01N 1.334(4) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01X 1.389(5) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.386(4) . ?
C01Q H01Q 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01W 1.384(5) . ?
C01T H01T 0.9500 . ?
C01T C01Y 1.389(4) . ?
C01U H01U 0.9500 . ?
C01U C01V 1.389(4) . ?
C01V H01V 0.9500 . ?
C01V C01X 1.385(5) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.392(5) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 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
O007 Cu01 Cu01 85.85(6) . 2_566 ?
O007 Cu01 O009 167.55(8) . 2_566 ?
O007 Cu01 N00G 103.43(8) . . ?
O008 Cu01 Cu01 80.63(5) 2_566 2_566 ?
O008 Cu01 O007 91.51(8) 2_566 . ?
O008 Cu01 O009 89.80(8) 2_566 2_566 ?
O008 Cu01 N00G 94.28(8) 2_566 . ?
O009 Cu01 Cu01 82.15(6) 2_566 2_566 ?
O009 Cu01 N00G 88.81(8) 2_566 . ?
O00B Cu01 Cu01 87.29(6) . 2_566 ?
O00B Cu01 O007 87.59(8) . . ?
O00B Cu01 O008 167.92(8) . 2_566 ?
O00B Cu01 O009 88.55(9) . 2_566 ?
O00B Cu01 N00G 97.65(8) . . ?
N00G Cu01 Cu01 169.61(6) . 2_566 ?
O00A Cu02 Cu02 82.18(5) 2_657 2_657 ?
O00A Cu02 O00C 91.51(8) 2_657 . ?
O00A Cu02 O00D 89.05(9) 2_657 2_657 ?
O00A Cu02 N00F 95.99(8) 2_657 . ?
O00C Cu02 Cu02 83.58(6) . 2_657 ?
O00C Cu02 N00F 98.10(8) . . ?
O00D Cu02 Cu02 84.90(6) 2_657 2_657 ?
O00D Cu02 O00C 168.27(8) 2_657 . ?
O00D Cu02 N00F 93.49(8) 2_657 . ?
O10 Cu02 Cu02 86.17(6) . 2_657 ?
O10 Cu02 O00A 168.32(8) . 2_657 ?
O10 Cu02 O00C 87.90(9) . . ?
O10 Cu02 O00D 89.18(9) . 2_657 ?
O10 Cu02 N00F 95.64(8) . . ?
N00F Cu02 Cu02 177.56(7) . 2_657 ?
C00Y O007 Cu01 120.89(17) . . ?
C00V O008 Cu01 126.82(17) . 2_566 ?
C00Y O009 Cu01 124.99(17) . 2_566 ?
C00W O00A Cu02 125.38(17) . 2_657 ?
C00V O00B Cu01 119.55(17) . . ?
C01H O00C Cu02 123.53(17) . . ?
C01H O00D Cu02 122.22(18) . 2_657 ?
C00W O10 Cu02 121.01(17) . . ?
C00H N00F Cu02 121.68(18) . . ?
C00H N00F C00S 117.4(2) . . ?
C00S N00F Cu02 120.83(18) . . ?
C00L N00G Cu01 118.39(18) . . ?
C00O N00G Cu01 123.39(17) . . ?
C00O N00G C00L 117.4(2) . . ?
N00F C00H H00H 118.5 . . ?
N00F C00H C00T 122.9(3) . . ?
C00T C00H H00H 118.5 . . ?
C00K C00I H00I 120.3 . . ?
C00L C00I H00I 120.3 . . ?
C00L C00I C00K 119.3(2) . . ?
C00N C00J C00U 119.9(2) . . ?
C00N C00J C00V 120.1(2) . . ?
C00U C00J C00V 120.0(2) . . ?
C00I C00K C01I 123.7(2) . . ?
C00M C00K C00I 117.0(2) . . ?
C00M C00K C01I 119.2(2) . . ?
N00G C00L C00I 123.3(3) . . ?
N00G C00L H00L 118.3 . . ?
C00I C00L H00L 118.3 . . ?
C00K C00M H00M 119.9 . . ?
C00O C00M C00K 120.1(3) . . ?
C00O C00M H00M 119.9 . . ?
C00J C00N H00N 120.0 . . ?
C00X C00N C00J 119.9(2) . . ?
C00X C00N H00N 120.0 . . ?
N00G C00O C00M 122.7(2) . . ?
N00G C00O H00O 118.6 . . ?
C00M C00O H00O 118.6 . . ?
C00Q C00P H00P 120.3 . . ?
C00S C00P H00P 120.3 . . ?
C00S C00P C00Q 119.5(3) . . ?
C00P C00Q C01K 124.1(3) . . ?
C00T C00Q C00P 116.7(2) . . ?
C00T C00Q C01K 119.2(3) . . ?
C01A C00R C01F 119.7(3) . . ?
C01D C00R C01A 113.9(2) . . ?
C01D C00R C01F 126.4(3) . . ?
N00F C00S C00P 123.4(3) . . ?
N00F C00S H00S 118.3 . . ?
C00P C00S H00S 118.3 . . ?
C00H C00T C00Q 120.1(3) . . ?
C00H C00T H00T 119.9 . . ?
C00Q C00T H00T 119.9 . . ?
C00J C00U H00U 120.1 . . ?
C019 C00U C00J 119.9(3) . . ?
C019 C00U H00U 120.1 . . ?
O008 C00V C00J 117.1(2) . . ?
O00B C00V O008 125.7(2) . . ?
O00B C00V C00J 117.2(2) . . ?
O00A C00W O10 125.1(2) . . ?
O00A C00W C012 117.5(2) . . ?
O10 C00W C012 117.3(2) . . ?
C00N C00X H00X 120.0 . . ?
C00N C00X C01E 120.0(3) . . ?
C01E C00X H00X 120.0 . . ?
O007 C00Y C01C 117.7(2) . . ?
O009 C00Y O007 125.9(2) . . ?
O009 C00Y C01C 116.4(2) . . ?
C011 C00Z H00Z 119.8 . . ?
C01P C00Z H00Z 119.8 . . ?
C01P C00Z C011 120.3(3) . . ?
C018 C010 C01N 119.8(3) . . ?
C01R C010 C018 113.8(2) . . ?
C01R C010 C01N 126.4(3) . . ?
C00Z C011 H011 120.9 . . ?
C018 C011 C00Z 118.3(3) . . ?
C018 C011 H011 120.9 . . ?
C014 C012 C00W 120.0(2) . . ?
C014 C012 C01M 119.8(2) . . ?
C01M C012 C00W 120.3(2) . . ?
C014 C013 H013 120.2 . . ?
C01J C013 H013 120.2 . . ?
C01J C013 C014 119.7(3) . . ?
C012 C014 H014 119.9 . . ?
C013 C014 C012 120.2(3) . . ?
C013 C014 H014 119.9 . . ?
C016 C015 H015 120.1 . . ?
C01S C015 H015 120.1 . . ?
C01S C015 C016 119.9(3) . . ?
C015 C016 C01H 120.2(3) . . ?
C01T C016 C015 120.0(3) . . ?
C01T C016 C01H 119.8(3) . . ?
C01J C017 H017 120.2 . . ?
C01M C017 H017 120.2 . . ?
C01M C017 C01J 119.6(3) . . ?
F003 C018 C010 117.5(2) . . ?
F003 C018 C011 117.8(3) . . ?
C011 C018 C010 124.7(3) . . ?
C00U C019 H019 119.9 . . ?
C01E C019 C00U 120.3(3) . . ?
C01E C019 H019 119.9 . . ?
F005 C01A C00R 117.5(2) . . ?
F005 C01A C01L 117.9(3) . . ?
C01L C01A C00R 124.5(3) . . ?
C01L C01B H01B 119.7 . . ?
C01Q C01B H01B 119.7 . . ?
C01Q C01B C01L 120.6(3) . . ?
C01G C01C C00Y 120.3(2) . . ?
C01G C01C C01U 120.4(3) . . ?
C01U C01C C00Y 119.4(2) . . ?
F004 C01D C00R 118.6(2) . . ?
F004 C01D C01Q 117.1(3) . . ?
C01Q C01D C00R 124.2(3) . . ?
C00X C01E H01E 120.0 . . ?
C019 C01E C00X 120.0(2) . . ?
C019 C01E H01E 120.0 . . ?
C00R C01F H01F 115.9 . . ?
C01I C01F C00R 128.1(3) . . ?
C01I C01F H01F 115.9 . . ?
C01C C01G H01G 120.1 . . ?
C01C C01G C01O 119.8(3) . . ?
C01O C01G H01G 120.1 . . ?
O00C C01H C016 117.0(2) . . ?
O00D C01H O00C 125.6(2) . . ?
O00D C01H C016 117.5(2) . . ?
C00K C01I H01I 117.9 . . ?
C01F C01I C00K 124.2(3) . . ?
C01F C01I H01I 117.9 . . ?
C013 C01J C017 120.4(3) . . ?
C013 C01J H01J 119.8 . . ?
C017 C01J H01J 119.8 . . ?
C00Q C01K H01K 117.9 . . ?
C01N C01K C00Q 124.2(3) . . ?
C01N C01K H01K 117.9 . . ?
C01A C01L C01B 118.1(3) . . ?
C01A C01L H01L 120.9 . . ?
C01B C01L H01L 120.9 . . ?
C012 C01M H01M 119.8 . . ?
C017 C01M C012 120.4(3) . . ?
C017 C01M H01M 119.8 . . ?
C010 C01N H01N 116.1 . . ?
C01K C01N C010 127.8(3) . . ?
C01K C01N H01N 116.1 . . ?
C01G C01O H01O 120.3 . . ?
C01X C01O C01G 119.5(3) . . ?
C01X C01O H01O 120.3 . . ?
C00Z C01P H01P 120.5 . . ?
C00Z C01P C01R 119.0(3) . . ?
C01R C01P H01P 120.5 . . ?
C01B C01Q H01Q 120.7 . . ?
C01D C01Q C01B 118.5(3) . . ?
C01D C01Q H01Q 120.7 . . ?
F6 C01R C010 118.7(2) . . ?
F6 C01R C01P 117.3(3) . . ?
C01P C01R C010 123.9(3) . . ?
C015 C01S H01S 120.0 . . ?
C01W C01S C015 120.0(3) . . ?
C01W C01S H01S 120.0 . . ?
C016 C01T H01T 120.0 . . ?
C016 C01T C01Y 120.0(3) . . ?
C01Y C01T H01T 120.0 . . ?
C01C C01U H01U 120.0 . . ?
C01V C01U C01C 119.9(3) . . ?
C01V C01U H01U 120.0 . . ?
C01U C01V H01V 120.2 . . ?
C01X C01V C01U 119.6(3) . . ?
C01X C01V H01V 120.2 . . ?
C01S C01W H01W 119.9 . . ?
C01S C01W C01Y 120.3(3) . . ?
C01Y C01W H01W 119.9 . . ?
C01O C01X H01X 119.6 . . ?
C01V C01X C01O 120.8(3) . . ?
C01V C01X H01X 119.6 . . ?
C01T C01Y C01W 119.8(3) . . ?
C01T C01Y H01Y 120.1 . . ?
C01W C01Y H01Y 120.1 . . ?

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 O007 C00Y O009 -2.3(4) . . . . ?
Cu01 O007 C00Y C01C 176.70(16) . . . . ?
Cu01 O008 C00V O00B 3.1(4) 2_566 . . . ?
Cu01 O008 C00V C00J -177.62(16) 2_566 . . . ?
Cu01 O009 C00Y O007 -2.3(4) 2_566 . . . ?
Cu01 O009 C00Y C01C 178.64(16) 2_566 . . . ?
Cu01 O00B C00V O008 -2.8(4) . . . . ?
Cu01 O00B C00V C00J 177.84(16) . . . . ?
Cu01 N00G C00L C00I -169.7(2) . . . . ?
Cu01 N00G C00O C00M 169.1(2) . . . . ?
Cu02 O00A C00W O10 3.9(4) 2_657 . . . ?
Cu02 O00A C00W C012 -175.24(17) 2_657 . . . ?
Cu02 O00C C01H O00D 2.6(4) . . . . ?
Cu02 O00C C01H C016 -176.02(17) . . . . ?
Cu02 O00D C01H O00C -5.6(4) 2_657 . . . ?
Cu02 O00D C01H C016 173.05(18) 2_657 . . . ?
Cu02 O10 C00W O00A -4.7(4) . . . . ?
Cu02 O10 C00W C012 174.39(17) . . . . ?
Cu02 N00F C00H C00T 176.4(2) . . . . ?
Cu02 N00F C00S C00P -176.2(2) . . . . ?
F004 C01D C01Q C01B 179.7(3) . . . . ?
F005 C01A C01L C01B 179.7(3) . . . . ?
O007 C00Y C01C C01G 22.4(4) . . . . ?
O007 C00Y C01C C01U -156.9(3) . . . . ?
O009 C00Y C01C C01G -158.5(3) . . . . ?
O009 C00Y C01C C01U 22.2(4) . . . . ?
O00A C00W C012 C014 -4.8(4) . . . . ?
O00A C00W C012 C01M 174.9(2) . . . . ?
O10 C00W C012 C014 176.0(2) . . . . ?
O10 C00W C012 C01M -4.2(4) . . . . ?
N00F C00H C00T C00Q -0.3(4) . . . . ?
C00H N00F C00S C00P 0.8(4) . . . . ?
C00I C00K C00M C00O 1.0(4) . . . . ?
C00I C00K C01I C01F 4.0(5) . . . . ?
C00J C00N C00X C01E 0.5(4) . . . . ?
C00J C00U C019 C01E 0.8(4) . . . . ?
C00K C00I C00L N00G 0.2(4) . . . . ?
C00K C00M C00O N00G -0.2(4) . . . . ?
C00L N00G C00O C00M -0.6(4) . . . . ?
C00L C00I C00K C00M -1.0(4) . . . . ?
C00L C00I C00K C01I 177.5(3) . . . . ?
C00M C00K C01I C01F -177.6(3) . . . . ?
C00N C00J C00U C019 -1.4(4) . . . . ?
C00N C00J C00V O008 -6.2(4) . . . . ?
C00N C00J C00V O00B 173.2(2) . . . . ?
C00N C00X C01E C019 -1.2(4) . . . . ?
C00O N00G C00L C00I 0.6(4) . . . . ?
C00P C00Q C00T C00H 1.0(4) . . . . ?
C00P C00Q C01K C01N -1.7(5) . . . . ?
C00Q C00P C00S N00F -0.1(5) . . . . ?
C00Q C01K C01N C010 -179.1(3) . . . . ?
C00R C01A C01L C01B 0.2(5) . . . . ?
C00R C01D C01Q C01B 0.5(5) . . . . ?
C00R C01F C01I C00K -180.0(3) . . . . ?
C00S N00F C00H C00T -0.6(4) . . . . ?
C00S C00P C00Q C00T -0.8(4) . . . . ?
C00S C00P C00Q C01K 177.3(3) . . . . ?
C00T C00Q C01K C01N 176.3(3) . . . . ?
C00U C00J C00N C00X 0.8(4) . . . . ?
C00U C00J C00V O008 175.0(2) . . . . ?
C00U C00J C00V O00B -5.6(4) . . . . ?
C00U C019 C01E C00X 0.5(4) . . . . ?
C00V C00J C00N C00X -178.0(2) . . . . ?
C00V C00J C00U C019 177.4(2) . . . . ?
C00W C012 C014 C013 179.2(2) . . . . ?
C00W C012 C01M C017 -179.2(3) . . . . ?
C00Y C01C C01G C01O -179.9(3) . . . . ?
C00Y C01C C01U C01V 178.5(3) . . . . ?
C00Z C011 C018 F003 -179.9(3) . . . . ?
C00Z C011 C018 C010 1.0(5) . . . . ?
C00Z C01P C01R F6 179.2(3) . . . . ?
C00Z C01P C01R C010 0.6(5) . . . . ?
C011 C00Z C01P C01R 0.4(4) . . . . ?
C014 C012 C01M C017 0.6(4) . . . . ?
C014 C013 C01J C017 0.3(4) . . . . ?
C015 C016 C01H O00C 17.7(4) . . . . ?
C015 C016 C01H O00D -161.1(3) . . . . ?
C015 C016 C01T C01Y 0.2(5) . . . . ?
C015 C01S C01W C01Y 1.0(5) . . . . ?
C016 C015 C01S C01W 0.7(4) . . . . ?
C016 C01T C01Y C01W 1.4(5) . . . . ?
C018 C010 C01N C01K -174.0(3) . . . . ?
C018 C010 C01R F6 -179.3(2) . . . . ?
C018 C010 C01R C01P -0.7(4) . . . . ?
C01A C00R C01D F004 179.9(2) . . . . ?
C01A C00R C01D C01Q -1.0(4) . . . . ?
C01A C00R C01F C01I -172.7(3) . . . . ?
C01C C01G C01O C01X 1.0(5) . . . . ?
C01C C01U C01V C01X 1.8(5) . . . . ?
C01D C00R C01A F005 -178.9(2) . . . . ?
C01D C00R C01A C01L 0.6(4) . . . . ?
C01D C00R C01F C01I 8.0(5) . . . . ?
C01F C00R C01A F005 1.7(4) . . . . ?
C01F C00R C01A C01L -178.7(3) . . . . ?
C01F C00R C01D F004 -0.8(4) . . . . ?
C01F C00R C01D C01Q 178.3(3) . . . . ?
C01G C01C C01U C01V -0.8(4) . . . . ?
C01G C01O C01X C01V -0.1(5) . . . . ?
C01H C016 C01T C01Y -177.2(3) . . . . ?
C01I C00K C00M C00O -177.6(3) . . . . ?
C01J C013 C014 C012 0.1(4) . . . . ?
C01J C017 C01M C012 -0.2(4) . . . . ?
C01K C00Q C00T C00H -177.2(3) . . . . ?
C01L C01B C01Q C01D 0.4(4) . . . . ?
C01M C012 C014 C013 -0.5(4) . . . . ?
C01M C017 C01J C013 -0.3(4) . . . . ?
C01N C010 C018 F003 1.5(4) . . . . ?
C01N C010 C018 C011 -179.4(3) . . . . ?
C01N C010 C01R F6 0.0(4) . . . . ?
C01N C010 C01R C01P 178.5(3) . . . . ?
C01P C00Z C011 C018 -1.1(4) . . . . ?
C01Q C01B C01L C01A -0.7(4) . . . . ?
C01R C010 C018 F003 -179.2(2) . . . . ?
C01R C010 C018 C011 -0.1(4) . . . . ?
C01R C010 C01N C01K 6.8(5) . . . . ?
C01S C015 C016 C01H 176.2(3) . . . . ?
C01S C015 C016 C01T -1.3(4) . . . . ?
C01S C01W C01Y C01T -2.1(5) . . . . ?
C01T C016 C01H O00C -164.9(3) . . . . ?
C01T C016 C01H O00D 16.4(4) . . . . ?
C01U C01C C01G C01O -0.6(4) . . . . ?
C01U C01V C01X C01O -1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FORMII
_database_code_depnum_ccdc_archive 'CCDC 2484746'
loop_
_audit_author_name
_audit_author_address
'Geetha geetha'
;NUS Singapore
Singapore
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_weight         1045.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0112(11)
_cell_length_b                   10.5172(11)
_cell_length_c                   25.318(3)
_cell_angle_alpha                91.844(4)
_cell_angle_beta                 90.112(4)
_cell_angle_gamma                117.653(4)
_cell_volume                     2359.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      29.6

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.976
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42290
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         29.621
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13192
_reflns_number_gt                9866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+2.9315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13192
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.86739(3) 0.47487(3) 0.01950(2) 0.01035(8) Uani 1 1 d . . . . .
Cu02 Cu 0.57082(3) 0.47840(3) 0.45905(2) 0.01287(8) Uani 1 1 d . . . . .
F003 F -0.34011(19) 0.21365(19) 0.27254(7) 0.0298(4) Uani 1 1 d . . . . .
O004 O 0.9980(2) 0.59030(19) 0.08052(7) 0.0171(4) Uani 1 1 d . . . . .
O005 O 1.0950(2) 0.34695(18) 0.01449(7) 0.0163(4) Uani 1 1 d . . . . .
O006 O 1.2231(2) 0.63734(19) 0.04734(7) 0.0179(4) Uani 1 1 d . . . . .
O10 O 0.4758(2) 0.38110(19) 0.57574(7) 0.0191(4) Uani 1 1 d . . . . .
F008 F 0.0454(2) 0.0841(2) 0.24871(8) 0.0379(5) Uani 1 1 d . . . . .
O009 O 0.8683(2) 0.30224(19) 0.04571(7) 0.0190(4) Uani 1 1 d . . . . .
O00A O 0.3733(2) 0.32653(19) 0.43531(8) 0.0210(4) Uani 1 1 d . . . . .
O00B O 0.5893(2) 0.3413(2) 0.50570(8) 0.0251(4) Uani 1 1 d . . . . .
O00C O 0.2542(2) 0.3626(2) 0.50458(8) 0.0245(4) Uani 1 1 d . . . . .
F9 F 1.7295(3) 0.6119(3) 0.20024(11) 0.0579(7) Uani 1 1 d . . . . .
N00E N 0.6626(2) 0.4414(2) 0.05797(8) 0.0140(4) Uani 1 1 d . . . . .
N00F N 0.7244(3) 0.4647(2) 0.40061(9) 0.0205(5) Uani 1 1 d . . . . .
F10 F 1.3471(3) 0.3077(3) 0.30754(10) 0.0595(7) Uani 1 1 d . . . . .
C00H C 1.1405(3) 0.6523(2) 0.08186(9) 0.0133(5) Uani 1 1 d . . . . .
C00I C 0.9746(3) 0.2709(2) 0.03821(9) 0.0125(4) Uani 1 1 d . . . . .
C00J C 0.4015(3) 0.4018(3) 0.11161(9) 0.0138(5) Uani 1 1 d . . . . .
C00K C 1.2164(3) 0.7555(3) 0.12771(10) 0.0153(5) Uani 1 1 d . . . . .
C00L C 0.2661(3) 0.3858(3) 0.13871(10) 0.0154(5) Uani 1 1 d . . . . .
H00L H 0.236684 0.458646 0.134142 0.019 Uiso 1 1 calc R U . . .
C00M C 0.1798(3) 0.2776(3) 0.16940(10) 0.0158(5) Uani 1 1 d . . . . .
H00M H 0.210173 0.205763 0.174943 0.019 Uiso 1 1 calc R U . . .
C00N C 0.5417(3) 0.3191(3) 0.55195(10) 0.0155(5) Uani 1 1 d . . . . .
C00O C 0.2575(3) 0.2998(3) 0.46206(10) 0.0157(5) Uani 1 1 d . . . . .
C00P C 0.4797(3) 0.5191(3) 0.08033(10) 0.0176(5) Uani 1 1 d . . . . .
H00P H 0.444846 0.588378 0.076455 0.021 Uiso 1 1 calc R U . . .
C00Q C 0.5591(3) 0.2054(3) 0.58091(10) 0.0167(5) Uani 1 1 d . . . . .
C00R C 0.1106(3) 0.1796(3) 0.44135(10) 0.0171(5) Uani 1 1 d . . . . .
C00S C 0.9540(3) 0.1315(2) 0.05898(9) 0.0139(5) Uani 1 1 d . . . . .
C00T C -0.0324(3) 0.3403(3) 0.18141(10) 0.0173(5) Uani 1 1 d . . . . .
H00T H 0.005741 0.406226 0.153785 0.021 Uiso 1 1 calc R U . . .
C00U C 1.0690(3) 0.0928(3) 0.05544(10) 0.0166(5) Uani 1 1 d . . . . .
H00U H 1.161613 0.154919 0.039665 0.020 Uiso 1 1 calc R U . . .
C00V C 1.1323(3) 0.7621(3) 0.17041(10) 0.0196(5) Uani 1 1 d . . . . .
H00V H 1.028859 0.693869 0.172481 0.024 Uiso 1 1 calc R U . . .
C00W C 0.6082(3) 0.5350(3) 0.05484(10) 0.0165(5) Uani 1 1 d . . . . .
H00W H 0.660321 0.616712 0.034048 0.020 Uiso 1 1 calc R U . . .
C00X C 0.5233(3) 0.1847(3) 0.63387(10) 0.0185(5) Uani 1 1 d . . . . .
H00X H 0.494335 0.247532 0.652580 0.022 Uiso 1 1 calc R U . . .
C00Y C 1.3696(3) 0.8527(3) 0.12583(10) 0.0194(5) Uani 1 1 d . . . . .
H00Y H 1.428405 0.846973 0.097315 0.023 Uiso 1 1 calc R U . . .
C00Z C 0.0430(3) 0.2616(3) 0.19490(9) 0.0148(5) Uani 1 1 d . . . . .
C010 C 1.3330(3) 0.5090(3) 0.28023(11) 0.0245(6) Uani 1 1 d . . . . .
C011 C -0.1608(3) 0.3248(3) 0.20711(11) 0.0205(5) Uani 1 1 d . . . . .
H011 H -0.210090 0.379339 0.197600 0.025 Uiso 1 1 calc R U . . .
C012 C 1.1965(3) 0.4705(3) 0.31112(12) 0.0256(6) Uani 1 1 d . . . . .
H012 H 1.166386 0.391936 0.333773 0.031 Uiso 1 1 calc R U . . .
C013 C 0.8179(3) 0.0393(3) 0.08170(11) 0.0227(6) Uani 1 1 d . . . . .
H013 H 0.739157 0.065493 0.084353 0.027 Uiso 1 1 calc R U . . .
C014 C 1.0482(3) -0.0370(3) 0.07504(11) 0.0221(6) Uani 1 1 d . . . . .
H014 H 1.127396 -0.062681 0.073246 0.027 Uiso 1 1 calc R U . . .
C015 C -0.0207(3) 0.1397(3) 0.46974(12) 0.0250(6) Uani 1 1 d . . . . .
H015 H -0.019425 0.191724 0.501275 0.030 Uiso 1 1 calc R U . . .
C016 C -0.2148(3) 0.2285(3) 0.24662(11) 0.0202(5) Uani 1 1 d . . . . .
C017 C 0.4579(3) 0.3025(3) 0.11444(12) 0.0277(7) Uani 1 1 d . . . . .
H017 H 0.408323 0.219563 0.134851 0.033 Uiso 1 1 calc R U . . .
C018 C 1.1988(4) 0.8682(3) 0.20999(11) 0.0258(6) Uani 1 1 d . . . . .
H018 H 1.140504 0.873203 0.238786 0.031 Uiso 1 1 calc R U . . .
C019 C 0.1073(3) 0.1048(3) 0.39470(11) 0.0225(6) Uani 1 1 d . . . . .
H019 H 0.196256 0.133662 0.374720 0.027 Uiso 1 1 calc R U . . .
C01A C 0.5863(4) 0.3267(3) 0.08722(13) 0.0281(7) Uani 1 1 d . . . . .
H01A H 0.622674 0.258092 0.089365 0.034 Uiso 1 1 calc R U . . .
C01B C 1.1121(4) 0.5372(3) 0.30980(12) 0.0293(6) Uani 1 1 d . . . . .
H01B H 1.141452 0.613017 0.285915 0.035 Uiso 1 1 calc R U . . .
C01C C -0.0216(3) 0.1645(3) 0.23460(11) 0.0209(5) Uani 1 1 d . . . . .
C01D C 1.4361(4) 0.9581(3) 0.16587(11) 0.0256(6) Uani 1 1 d . . . . .
H01D H 1.540440 1.024174 0.164637 0.031 Uiso 1 1 calc R U . . .
C01E C -0.0252(3) -0.0114(3) 0.37738(12) 0.0296(7) Uani 1 1 d . . . . .
H01E H -0.027061 -0.062630 0.345546 0.035 Uiso 1 1 calc R U . . .
C01F C 0.9778(3) 0.5063(3) 0.34129(12) 0.0262(6) Uani 1 1 d . . . . .
C01G C 0.9129(4) -0.1285(3) 0.09707(12) 0.0266(6) Uani 1 1 d . . . . .
H01G H 0.898738 -0.217637 0.109962 0.032 Uiso 1 1 calc R U . . .
C01H C 0.5292(3) 0.0734(3) 0.65972(11) 0.0252(6) Uani 1 1 d . . . . .
H01H H 0.506091 0.061298 0.696168 0.030 Uiso 1 1 calc R U . . .
C01I C 1.3977(4) 0.6270(4) 0.24754(12) 0.0314(7) Uani 1 1 d . . . . .
H01I H 1.347764 0.683914 0.243286 0.038 Uiso 1 1 calc R U . . .
C01J C -0.1490(3) 0.1456(3) 0.26172(12) 0.0248(6) Uani 1 1 d . . . . .
H01J H -0.188755 0.079235 0.289152 0.030 Uiso 1 1 calc R U . . .
C01K C 0.7977(4) -0.0911(3) 0.10049(13) 0.0294(7) Uani 1 1 d . . . . .
H01K H 0.704608 -0.154579 0.115683 0.035 Uiso 1 1 calc R U . . .
C01L C -0.1539(3) 0.0232(3) 0.45171(13) 0.0307(7) Uani 1 1 d . . . . .
H01L H -0.244130 -0.003580 0.470743 0.037 Uiso 1 1 calc R U . . .
C01M C -0.1555(3) -0.0537(3) 0.40622(13) 0.0309(7) Uani 1 1 d . . . . .
H01M H -0.245860 -0.135474 0.394741 0.037 Uiso 1 1 calc R U . . .
C01N C 1.3509(4) 0.9671(3) 0.20749(11) 0.0268(6) Uani 1 1 d . . . . .
H01N H 1.396117 1.040652 0.234266 0.032 Uiso 1 1 calc R U . . .
C01O C 1.5314(4) 0.6643(4) 0.22111(12) 0.0340(7) Uani 1 1 d . . . . .
H01O H 1.574635 0.747060 0.200334 0.041 Uiso 1 1 calc R U . . .
C01P C 1.5983(4) 0.5785(4) 0.22594(15) 0.0381(8) Uani 1 1 d . . . . .
C01Q C 0.9151(4) 0.3976(4) 0.37684(13) 0.0339(7) Uani 1 1 d . . . . .
H01Q H 0.957870 0.334856 0.381877 0.041 Uiso 1 1 calc R U . . .
C01R C 0.5687(4) -0.0200(4) 0.63273(13) 0.0351(7) Uani 1 1 d . . . . .
H01R H 0.570524 -0.097673 0.650316 0.042 Uiso 1 1 calc R U . . .
C01S C 1.4058(4) 0.4282(4) 0.28091(15) 0.0382(8) Uani 1 1 d . . . . .
C01T C 0.7895(4) 0.3805(4) 0.40518(12) 0.0317(7) Uani 1 1 d . . . . .
H01T H 0.747876 0.304535 0.429114 0.038 Uiso 1 1 calc R U . . .
C01U C 0.6024(4) 0.1132(4) 0.55427(12) 0.0334(7) Uani 1 1 d . . . . .
H01U H 0.630043 0.128007 0.518246 0.040 Uiso 1 1 calc R U . . .
C01V C 0.6057(5) 0.0001(4) 0.57970(14) 0.0442(9) Uani 1 1 d . . . . .
H01V H 0.633277 -0.063681 0.560941 0.053 Uiso 1 1 calc R U . . .
C01W C 1.5379(4) 0.4591(4) 0.25407(16) 0.0424(9) Uani 1 1 d . . . . .
H01W H 1.583778 0.397928 0.255573 0.051 Uiso 1 1 calc R U . . .
C01X C 0.7780(4) 0.5628(4) 0.36370(15) 0.0428(9) Uani 1 1 d . . . . .
H01X H 0.728917 0.619968 0.357957 0.051 Uiso 1 1 calc R U . . .
C01Y C 0.9010(5) 0.5858(4) 0.33342(16) 0.0463(10) Uani 1 1 d . . . . .
H01Y H 0.933367 0.655908 0.307135 0.056 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 O009 1.9571(17) . ?
Cu01 O005 1.9608(17) 2_765 ?
Cu01 O006 1.9876(18) 2_765 ?
Cu01 O004 1.9922(18) . ?
Cu01 N00E 2.153(2) . ?
Cu01 Cu01 2.6544(6) 2_765 ?
Cu02 O00A 1.9554(19) . ?
Cu02 O00B 1.9655(19) . ?
Cu02 O00C 1.972(2) 2_666 ?
Cu02 O10 1.9745(18) 2_666 ?
Cu02 N00F 2.185(2) . ?
Cu02 Cu02 2.6581(6) 2_666 ?
F003 C016 1.363(3) . ?
O004 C00H 1.263(3) . ?
O005 C00I 1.262(3) . ?
O006 C00H 1.260(3) . ?
O10 C00N 1.265(3) . ?
F008 C01C 1.355(3) . ?
O009 C00I 1.264(3) . ?
O00A C00O 1.263(3) . ?
O00B C00N 1.253(3) . ?
O00C C00O 1.253(3) . ?
F9 C01P 1.365(4) . ?
N00E C00W 1.332(3) . ?
N00E C01A 1.338(3) . ?
N00F C01T 1.327(4) . ?
N00F C01X 1.333(4) . ?
F10 C01S 1.331(4) . ?
C00H C00K 1.501(3) . ?
C00I C00S 1.496(3) . ?
C00J C00P 1.390(3) . ?
C00J C017 1.403(3) . ?
C00J C00L 1.461(3) . ?
C00K C00V 1.392(4) . ?
C00K C00Y 1.396(4) . ?
C00L C00M 1.339(3) . ?
C00L H00L 0.9500 . ?
C00M C00Z 1.455(3) . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.499(3) . ?
C00O C00R 1.504(4) . ?
C00P C00W 1.382(3) . ?
C00P H00P 0.9500 . ?
C00Q C00X 1.386(4) . ?
C00Q C01U 1.390(4) . ?
C00R C019 1.389(4) . ?
C00R C015 1.390(4) . ?
C00S C00U 1.390(4) . ?
C00S C013 1.392(4) . ?
C00T C011 1.384(4) . ?
C00T C00Z 1.404(3) . ?
C00T H00T 0.9500 . ?
C00U C014 1.390(3) . ?
C00U H00U 0.9500 . ?
C00V C018 1.388(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C01H 1.384(4) . ?
C00X H00X 0.9500 . ?
C00Y C01D 1.393(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C01C 1.388(4) . ?
C010 C01S 1.352(4) . ?
C010 C01I 1.402(5) . ?
C010 C012 1.468(4) . ?
C011 C016 1.370(4) . ?
C011 H011 0.9500 . ?
C012 C01B 1.326(4) . ?
C012 H012 0.9500 . ?
C013 C01K 1.390(4) . ?
C013 H013 0.9500 . ?
C014 C01G 1.378(4) . ?
C014 H014 0.9500 . ?
C015 C01L 1.390(4) . ?
C015 H015 0.9500 . ?
C016 C01J 1.376(4) . ?
C017 C01A 1.379(4) . ?
C017 H017 0.9500 . ?
C018 C01N 1.393(5) . ?
C018 H018 0.9500 . ?
C019 C01E 1.380(4) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01F 1.471(4) . ?
C01B H01B 0.9500 . ?
C01C C01J 1.384(4) . ?
C01D C01N 1.385(4) . ?
C01D H01D 0.9500 . ?
C01E C01M 1.385(4) . ?
C01E H01E 0.9500 . ?
C01F C01Q 1.383(4) . ?
C01F C01Y 1.391(5) . ?
C01G C01K 1.383(4) . ?
C01G H01G 0.9500 . ?
C01H C01R 1.381(4) . ?
C01H H01H 0.9500 . ?
C01I C01O 1.387(4) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L C01M 1.382(4) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O C01P 1.358(5) . ?
C01O H01O 0.9500 . ?
C01P C01W 1.343(5) . ?
C01Q C01T 1.390(4) . ?
C01Q H01Q 0.9500 . ?
C01R C01V 1.390(5) . ?
C01R H01R 0.9500 . ?
C01S C01W 1.391(5) . ?
C01T H01T 0.9500 . ?
C01U C01V 1.385(4) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01X C01Y 1.380(5) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 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
O009 Cu01 O005 167.88(7) . 2_765 ?
O009 Cu01 O006 87.34(8) . 2_765 ?
O005 Cu01 O006 90.48(8) 2_765 2_765 ?
O009 Cu01 O004 90.10(8) . . ?
O005 Cu01 O004 89.58(8) 2_765 . ?
O006 Cu01 O004 168.02(7) 2_765 . ?
O009 Cu01 N00E 95.35(8) . . ?
O005 Cu01 N00E 96.76(7) 2_765 . ?
O006 Cu01 N00E 98.52(8) 2_765 . ?
O004 Cu01 N00E 93.37(8) . . ?
O009 Cu01 Cu01 83.67(5) . 2_765 ?
O005 Cu01 Cu01 84.30(5) 2_765 2_765 ?
O006 Cu01 Cu01 86.55(5) 2_765 2_765 ?
O004 Cu01 Cu01 81.53(5) . 2_765 ?
N00E Cu01 Cu01 174.79(6) . 2_765 ?
O00A Cu02 O00B 88.83(9) . . ?
O00A Cu02 O00C 167.86(8) . 2_666 ?
O00B Cu02 O00C 89.93(9) . 2_666 ?
O00A Cu02 O10 88.80(8) . 2_666 ?
O00B Cu02 O10 167.65(8) . 2_666 ?
O00C Cu02 O10 89.84(9) 2_666 2_666 ?
O00A Cu02 N00F 103.46(8) . . ?
O00B Cu02 N00F 93.74(8) . . ?
O00C Cu02 N00F 88.67(9) 2_666 . ?
O10 Cu02 N00F 98.60(8) 2_666 . ?
O00A Cu02 Cu02 86.49(6) . 2_666 ?
O00B Cu02 Cu02 83.13(6) . 2_666 ?
O00C Cu02 Cu02 81.37(6) 2_666 2_666 ?
O10 Cu02 Cu02 84.63(5) 2_666 2_666 ?
N00F Cu02 Cu02 169.55(7) . 2_666 ?
C00H O004 Cu01 125.79(16) . . ?
C00I O005 Cu01 122.83(15) . 2_765 ?
C00H O006 Cu01 120.26(16) . 2_765 ?
C00N O10 Cu02 122.03(16) . 2_666 ?
C00I O009 Cu01 123.75(16) . . ?
C00O O00A Cu02 120.34(17) . . ?
C00N O00B Cu02 124.59(17) . . ?
C00O O00C Cu02 125.80(17) . 2_666 ?
C00W N00E C01A 117.1(2) . . ?
C00W N00E Cu01 121.78(17) . . ?
C01A N00E Cu01 121.14(17) . . ?
C01T N00F C01X 116.7(3) . . ?
C01T N00F Cu02 123.31(19) . . ?
C01X N00F Cu02 118.87(19) . . ?
O006 C00H O004 125.4(2) . . ?
O006 C00H C00K 117.8(2) . . ?
O004 C00H C00K 116.8(2) . . ?
O005 C00I O009 125.3(2) . . ?
O005 C00I C00S 117.9(2) . . ?
O009 C00I C00S 116.8(2) . . ?
C00P C00J C017 116.7(2) . . ?
C00P C00J C00L 119.8(2) . . ?
C017 C00J C00L 123.5(2) . . ?
C00V C00K C00Y 119.6(2) . . ?
C00V C00K C00H 120.2(2) . . ?
C00Y C00K C00H 120.0(2) . . ?
C00M C00L C00J 125.8(2) . . ?
C00M C00L H00L 117.1 . . ?
C00J C00L H00L 117.1 . . ?
C00L C00M C00Z 125.0(2) . . ?
C00L C00M H00M 117.5 . . ?
C00Z C00M H00M 117.5 . . ?
O00B C00N O10 125.5(2) . . ?
O00B C00N C00Q 117.3(2) . . ?
O10 C00N C00Q 117.1(2) . . ?
O00C C00O O00A 126.0(2) . . ?
O00C C00O C00R 117.2(2) . . ?
O00A C00O C00R 116.8(2) . . ?
C00W C00P C00J 120.0(2) . . ?
C00W C00P H00P 120.0 . . ?
C00J C00P H00P 120.0 . . ?
C00X C00Q C01U 118.9(2) . . ?
C00X C00Q C00N 120.5(2) . . ?
C01U C00Q C00N 120.4(2) . . ?
C019 C00R C015 119.9(2) . . ?
C019 C00R C00O 119.9(2) . . ?
C015 C00R C00O 120.2(2) . . ?
C00U C00S C013 119.8(2) . . ?
C00U C00S C00I 120.6(2) . . ?
C013 C00S C00I 119.6(2) . . ?
C011 C00T C00Z 122.0(2) . . ?
C011 C00T H00T 119.0 . . ?
C00Z C00T H00T 119.0 . . ?
C00S C00U C014 119.9(2) . . ?
C00S C00U H00U 120.1 . . ?
C014 C00U H00U 120.1 . . ?
C018 C00V C00K 120.3(3) . . ?
C018 C00V H00V 119.9 . . ?
C00K C00V H00V 119.9 . . ?
N00E C00W C00P 123.3(2) . . ?
N00E C00W H00W 118.3 . . ?
C00P C00W H00W 118.3 . . ?
C01H C00X C00Q 120.6(3) . . ?
C01H C00X H00X 119.7 . . ?
C00Q C00X H00X 119.7 . . ?
C01D C00Y C00K 119.8(3) . . ?
C01D C00Y H00Y 120.1 . . ?
C00K C00Y H00Y 120.1 . . ?
C01C C00Z C00T 115.7(2) . . ?
C01C C00Z C00M 120.9(2) . . ?
C00T C00Z C00M 123.3(2) . . ?
C01S C010 C01I 114.4(3) . . ?
C01S C010 C012 120.9(3) . . ?
C01I C010 C012 124.7(3) . . ?
C016 C011 C00T 118.2(2) . . ?
C016 C011 H011 120.9 . . ?
C00T C011 H011 120.9 . . ?
C01B C012 C010 124.9(3) . . ?
C01B C012 H012 117.5 . . ?
C010 C012 H012 117.5 . . ?
C01K C013 C00S 119.8(3) . . ?
C01K C013 H013 120.1 . . ?
C00S C013 H013 120.1 . . ?
C01G C014 C00U 120.2(3) . . ?
C01G C014 H014 119.9 . . ?
C00U C014 H014 119.9 . . ?
C00R C015 C01L 119.6(3) . . ?
C00R C015 H015 120.2 . . ?
C01L C015 H015 120.2 . . ?
F003 C016 C011 118.6(2) . . ?
F003 C016 C01J 117.9(2) . . ?
C011 C016 C01J 123.5(2) . . ?
C01A C017 C00J 119.2(2) . . ?
C01A C017 H017 120.4 . . ?
C00J C017 H017 120.4 . . ?
C00V C018 C01N 120.0(3) . . ?
C00V C018 H018 120.0 . . ?
C01N C018 H018 120.0 . . ?
C01E C019 C00R 120.1(3) . . ?
C01E C019 H019 120.0 . . ?
C00R C019 H019 120.0 . . ?
N00E C01A C017 123.7(2) . . ?
N00E C01A H01A 118.1 . . ?
C017 C01A H01A 118.1 . . ?
C012 C01B C01F 127.0(3) . . ?
C012 C01B H01B 116.5 . . ?
C01F C01B H01B 116.5 . . ?
F008 C01C C01J 117.3(2) . . ?
F008 C01C C00Z 118.3(2) . . ?
C01J C01C C00Z 124.5(2) . . ?
C01N C01D C00Y 120.4(3) . . ?
C01N C01D H01D 119.8 . . ?
C00Y C01D H01D 119.8 . . ?
C019 C01E C01M 120.3(3) . . ?
C019 C01E H01E 119.9 . . ?
C01M C01E H01E 119.9 . . ?
C01Q C01F C01Y 116.1(3) . . ?
C01Q C01F C01B 125.0(3) . . ?
C01Y C01F C01B 118.8(3) . . ?
C014 C01G C01K 120.3(2) . . ?
C014 C01G H01G 119.8 . . ?
C01K C01G H01G 119.8 . . ?
C01R C01H C00X 120.3(3) . . ?
C01R C01H H01H 119.9 . . ?
C00X C01H H01H 119.9 . . ?
C01O C01I C010 123.0(3) . . ?
C01O C01I H01I 118.5 . . ?
C010 C01I H01I 118.5 . . ?
C016 C01J C01C 116.1(2) . . ?
C016 C01J H01J 121.9 . . ?
C01C C01J H01J 121.9 . . ?
C01G C01K C013 120.1(3) . . ?
C01G C01K H01K 120.0 . . ?
C013 C01K H01K 120.0 . . ?
C01M C01L C015 120.3(3) . . ?
C01M C01L H01L 119.9 . . ?
C015 C01L H01L 119.9 . . ?
C01L C01M C01E 119.9(3) . . ?
C01L C01M H01M 120.1 . . ?
C01E C01M H01M 120.1 . . ?
C01D C01N C018 119.8(3) . . ?
C01D C01N H01N 120.1 . . ?
C018 C01N H01N 120.1 . . ?
C01P C01O C01I 117.8(3) . . ?
C01P C01O H01O 121.1 . . ?
C01I C01O H01O 121.1 . . ?
C01W C01P C01O 122.4(3) . . ?
C01W C01P F9 118.4(3) . . ?
C01O C01P F9 119.2(3) . . ?
C01F C01Q C01T 119.8(3) . . ?
C01F C01Q H01Q 120.1 . . ?
C01T C01Q H01Q 120.1 . . ?
C01H C01R C01V 119.7(3) . . ?
C01H C01R H01R 120.2 . . ?
C01V C01R H01R 120.2 . . ?
F10 C01S C010 119.1(3) . . ?
F10 C01S C01W 116.2(3) . . ?
C010 C01S C01W 124.6(3) . . ?
N00F C01T C01Q 123.5(3) . . ?
N00F C01T H01T 118.2 . . ?
C01Q C01T H01T 118.2 . . ?
C01V C01U C00Q 120.7(3) . . ?
C01V C01U H01U 119.7 . . ?
C00Q C01U H01U 119.7 . . ?
C01U C01V C01R 119.9(3) . . ?
C01U C01V H01V 120.1 . . ?
C01R C01V H01V 120.1 . . ?
C01P C01W C01S 117.7(3) . . ?
C01P C01W H01W 121.2 . . ?
C01S C01W H01W 121.2 . . ?
N00F C01X C01Y 123.4(3) . . ?
N00F C01X H01X 118.3 . . ?
C01Y C01X H01X 118.3 . . ?
C01X C01Y C01F 120.1(3) . . ?
C01X C01Y H01Y 119.9 . . ?
C01F C01Y H01Y 119.9 . . ?

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 O006 C00H O004 6.8(3) 2_765 . . . ?
Cu01 O006 C00H C00K -171.17(15) 2_765 . . . ?
Cu01 O004 C00H O006 -9.0(3) . . . . ?
Cu01 O004 C00H C00K 169.01(15) . . . . ?
Cu01 O005 C00I O009 -4.1(3) 2_765 . . . ?
Cu01 O005 C00I C00S 175.37(15) 2_765 . . . ?
Cu01 O009 C00I O005 2.1(4) . . . . ?
Cu01 O009 C00I C00S -177.41(16) . . . . ?
O006 C00H C00K C00V -171.4(2) . . . . ?
O004 C00H C00K C00V 10.4(3) . . . . ?
O006 C00H C00K C00Y 13.5(3) . . . . ?
O004 C00H C00K C00Y -164.6(2) . . . . ?
C00P C00J C00L C00M 179.2(3) . . . . ?
C017 C00J C00L C00M 0.4(4) . . . . ?
C00J C00L C00M C00Z -178.3(2) . . . . ?
Cu02 O00B C00N O10 -0.4(4) . . . . ?
Cu02 O00B C00N C00Q 177.18(17) . . . . ?
Cu02 O10 C00N O00B 2.6(4) 2_666 . . . ?
Cu02 O10 C00N C00Q -174.91(17) 2_666 . . . ?
Cu02 O00C C00O O00A 0.6(4) 2_666 . . . ?
Cu02 O00C C00O C00R 179.33(16) 2_666 . . . ?
Cu02 O00A C00O O00C -0.2(3) . . . . ?
Cu02 O00A C00O C00R -179.00(16) . . . . ?
C017 C00J C00P C00W -1.4(4) . . . . ?
C00L C00J C00P C00W 179.7(2) . . . . ?
O00B C00N C00Q C00X 173.5(2) . . . . ?
O10 C00N C00Q C00X -8.8(4) . . . . ?
O00B C00N C00Q C01U -10.6(4) . . . . ?
O10 C00N C00Q C01U 167.2(3) . . . . ?
O00C C00O C00R C019 -179.3(2) . . . . ?
O00A C00O C00R C019 -0.4(3) . . . . ?
O00C C00O C00R C015 -1.6(4) . . . . ?
O00A C00O C00R C015 177.2(2) . . . . ?
O005 C00I C00S C00U 4.5(3) . . . . ?
O009 C00I C00S C00U -175.9(2) . . . . ?
O005 C00I C00S C013 -175.0(2) . . . . ?
O009 C00I C00S C013 4.6(3) . . . . ?
C013 C00S C00U C014 -0.6(4) . . . . ?
C00I C00S C00U C014 179.9(2) . . . . ?
C00Y C00K C00V C018 2.4(4) . . . . ?
C00H C00K C00V C018 -172.7(2) . . . . ?
C01A N00E C00W C00P 0.5(4) . . . . ?
Cu01 N00E C00W C00P -178.0(2) . . . . ?
C00J C00P C00W N00E 0.8(4) . . . . ?
C01U C00Q C00X C01H -0.5(4) . . . . ?
C00N C00Q C00X C01H 175.5(3) . . . . ?
C00V C00K C00Y C01D -1.8(4) . . . . ?
C00H C00K C00Y C01D 173.3(2) . . . . ?
C011 C00T C00Z C01C 1.7(4) . . . . ?
C011 C00T C00Z C00M -178.7(2) . . . . ?
C00L C00M C00Z C01C -166.2(3) . . . . ?
C00L C00M C00Z C00T 14.2(4) . . . . ?
C00Z C00T C011 C016 -0.4(4) . . . . ?
C01S C010 C012 C01B -174.8(3) . . . . ?
C01I C010 C012 C01B 4.1(5) . . . . ?
C00U C00S C013 C01K -0.3(4) . . . . ?
C00I C00S C013 C01K 179.2(3) . . . . ?
C00S C00U C014 C01G 1.2(4) . . . . ?
C019 C00R C015 C01L 1.3(4) . . . . ?
C00O C00R C015 C01L -176.4(3) . . . . ?
C00T C011 C016 F003 179.3(2) . . . . ?
C00T C011 C016 C01J -0.7(4) . . . . ?
C00P C00J C017 C01A 0.8(4) . . . . ?
C00L C00J C017 C01A 179.7(3) . . . . ?
C00K C00V C018 C01N -1.0(4) . . . . ?
C015 C00R C019 C01E -1.8(4) . . . . ?
C00O C00R C019 C01E 175.8(3) . . . . ?
C00W N00E C01A C017 -1.1(5) . . . . ?
Cu01 N00E C01A C017 177.4(3) . . . . ?
C00J C017 C01A N00E 0.4(5) . . . . ?
C010 C012 C01B C01F -177.6(3) . . . . ?
C00T C00Z C01C F008 179.1(2) . . . . ?
C00M C00Z C01C F008 -0.6(4) . . . . ?
C00T C00Z C01C C01J -2.2(4) . . . . ?
C00M C00Z C01C C01J 178.2(3) . . . . ?
C00K C00Y C01D C01N -0.1(4) . . . . ?
C00R C019 C01E C01M 0.3(5) . . . . ?
C012 C01B C01F C01Q -2.1(5) . . . . ?
C012 C01B C01F C01Y -178.3(4) . . . . ?
C00U C014 C01G C01K -0.9(4) . . . . ?
C00Q C00X C01H C01R -1.1(4) . . . . ?
C01S C010 C01I C01O -4.6(5) . . . . ?
C012 C010 C01I C01O 176.5(3) . . . . ?
F003 C016 C01J C01C -179.7(3) . . . . ?
C011 C016 C01J C01C 0.3(4) . . . . ?
F008 C01C C01J C016 -180.0(3) . . . . ?
C00Z C01C C01J C016 1.2(4) . . . . ?
C014 C01G C01K C013 0.0(5) . . . . ?
C00S C013 C01K C01G 0.6(5) . . . . ?
C00R C015 C01L C01M 0.8(5) . . . . ?
C015 C01L C01M C01E -2.4(5) . . . . ?
C019 C01E C01M C01L 1.8(5) . . . . ?
C00Y C01D C01N C018 1.5(4) . . . . ?
C00V C018 C01N C01D -1.0(4) . . . . ?
C010 C01I C01O C01P 2.5(5) . . . . ?
C01I C01O C01P C01W 1.5(5) . . . . ?
C01I C01O C01P F9 179.7(3) . . . . ?
C01Y C01F C01Q C01T -4.9(5) . . . . ?
C01B C01F C01Q C01T 178.8(3) . . . . ?
C00X C01H C01R C01V 1.4(5) . . . . ?
C01I C010 C01S F10 -175.0(3) . . . . ?
C012 C010 C01S F10 4.0(5) . . . . ?
C01I C010 C01S C01W 2.9(5) . . . . ?
C012 C010 C01S C01W -178.1(3) . . . . ?
C01X N00F C01T C01Q 5.2(5) . . . . ?
Cu02 N00F C01T C01Q -162.3(3) . . . . ?
C01F C01Q C01T N00F -0.6(6) . . . . ?
C00X C00Q C01U C01V 1.8(5) . . . . ?
C00N C00Q C01U C01V -174.2(3) . . . . ?
C00Q C01U C01V C01R -1.4(6) . . . . ?
C01H C01R C01V C01U -0.2(6) . . . . ?
C01O C01P C01W C01S -3.1(6) . . . . ?
F9 C01P C01W C01S 178.7(3) . . . . ?
F10 C01S C01W C01P 178.7(4) . . . . ?
C010 C01S C01W C01P 0.8(6) . . . . ?
C01T N00F C01X C01Y -4.3(6) . . . . ?
Cu02 N00F C01X C01Y 163.8(3) . . . . ?
N00F C01X C01Y C01F -1.2(7) . . . . ?
C01Q C01F C01Y C01X 5.8(6) . . . . ?
C01B C01F C01Y C01X -177.7(4) . . . . ?

_refine_diff_density_max         2.581
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.100

