# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2211444'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-04-03 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            'C28 H21 Cu F6 N8 O4 Ti'
_chemical_formula_weight         758.97

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

_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'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.619(3)
_cell_length_b                   16.619(3)
_cell_length_c                   31.843(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8795(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4067
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      20.625

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34514
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.382
_diffrn_reflns_theta_max         27.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4723
_reflns_number_gt                3176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    1.000

_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)+(0.1400P)²+0.3480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4723
_refine_ls_number_parameters     236
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.000000 0.12535(4) 0.0345(4) Uani 1 2 d S T P A 1
Ti1 Ti 0.52778(12) 0.250000 0.125000 0.0377(5) Uani 1 2 d S T P A 1
F1 F 0.5278(3) 0.1389(3) 0.12651(16) 0.0536(13) Uani 1 1 d . . . A 1
F2 F 0.5273(5) 0.2536(4) 0.18284(16) 0.094(2) Uani 1 1 d . . . A 1
F3 F 0.4155(5) 0.250000 0.125000 0.080(3) Uani 1 2 d S T P A 1
F4 F 0.6367(5) 0.250000 0.125000 0.119(4) Uani 1 2 d S T P A 1
N1 N 0.4177(4) 0.0135(4) 0.0793(2) 0.0463(18) Uani 1 1 d . . . A 1
C4 C 0.3626(5) 0.2516(6) -0.0397(2) 0.0406(17) Uani 1 1 d . . . A 1
C2 C 0.2387(6) 0.1834(6) -0.0532(3) 0.053(2) Uani 1 1 d . . . A 1
O1 O 0.1353(4) 0.2327(5) -0.0972(2) 0.077(2) Uani 1 1 d . . . A 1
C8 C 0.4065(5) 0.0801(5) 0.0580(3) 0.044(2) Uani 1 1 d . . . A 1
H8 H 0.429458 0.129409 0.064739 0.053 Uiso 1 1 d R U . A 1
N2 N 0.3584(5) 0.0668(4) 0.0246(2) 0.051(2) Uani 1 1 d . . . A 1
N3 N 0.4171(5) 0.3167(4) -0.0475(2) 0.0452(17) Uani 1 1 d . . . A 1
C6 C 0.3344(5) 0.1274(5) -0.0053(3) 0.048(2) Uani 1 1 d . . . A 1
C5 C 0.3861(5) 0.1912(5) -0.0123(3) 0.045(2) Uani 1 1 d . . . A 1
H5 H 0.435954 0.193354 0.000913 0.054 Uiso 1 1 d R U . A 1
C3 C 0.2879(5) 0.2491(6) -0.0603(3) 0.0477(19) Uani 1 1 d . . . A 1
H3 H 0.271965 0.290289 -0.078247 0.057 Uiso 1 1 d R U . A 1
C1 C 0.1589(7) 0.1798(7) -0.0736(4) 0.071(3) Uani 1 1 d . . . A 1
C9 C 0.3741(7) -0.0444(6) 0.0594(4) 0.070(3) Uani 1 1 d . . . A 1
H9 H 0.371176 -0.097928 0.067792 0.084 Uiso 1 1 d R U . A 1
C13 C 0.4884(7) 0.3370(6) -0.0267(3) 0.069(3) Uani 1 1 d . . . A 1
H13 H 0.507700 0.312067 -0.002543 0.083 Uiso 1 1 calc R U . A 1
C10 C 0.3385(8) -0.0133(6) 0.0243(4) 0.081(4) Uani 1 1 d . . . A 1
H10 H 0.306928 -0.040493 0.004815 0.098 Uiso 1 1 d R U . A 1
C7 C 0.2622(6) 0.1213(6) -0.0251(3) 0.052(2) Uani 1 1 d . . . A 1
H7 H 0.228764 0.077399 -0.020310 0.062 Uiso 1 1 d R U . A 1
O2 O 0.1168(7) 0.1200(7) -0.0651(4) 0.139(5) Uani 1 1 d . . . A 1
H2A H 0.072513 0.122742 -0.078387 0.208 Uiso 0.5 1 d R U P A 1
C12 C 0.5231(6) 0.3955(6) -0.0461(3) 0.064(3) Uani 1 1 d . . . A 1
H12 H 0.572038 0.418500 -0.038550 0.076 Uiso 1 1 d R U . A 1
N4 N 0.4780(4) 0.4168(4) -0.0811(2) 0.0428(17) Uani 1 1 d . . . A 1
C11 C 0.4149(5) 0.3675(5) -0.0808(3) 0.0427(19) Uani 1 1 d . . . A 1
H11 H 0.374464 0.367718 -0.100964 0.051 Uiso 1 1 d R U . A 1
C14 C 0.994(5) 0.196(4) 0.864(2) 0.019(16) Uani 0.067(11) 1 d D U P B 1
H14 H 1.001933 0.237806 0.882695 0.023 Uiso 0.067(11) 1 d R U P B 1
C15 C 0.977(5) 0.139(4) 0.842(2) 0.019(16) Uani 0.067(11) 1 d D U P B 1
H15 H 0.968768 0.096429 0.823227 0.023 Uiso 0.067(11) 1 d R U P B 1
C14' C 0.939(3) 0.116(3) 0.9329(14) 0.145(13) Uani 0.433(11) 1 d D U P B 2
H14' H 0.913260 0.140565 0.955541 0.174 Uiso 0.433(11) 1 calc R U P B 2
C15' C 0.972(3) 0.085(3) 0.9040(14) 0.145(13) Uani 0.433(11) 1 d D U P B 2
H15' H 0.997788 0.060558 0.881353 0.174 Uiso 0.433(11) 1 calc R U P B 2


_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 N4 1.992(7) 2_645 ?
Cu1 N4 1.992(7) 12_454 ?
Cu1 N1 2.018(7) 11_544 ?
Cu1 N1 2.018(7) . ?
Cu1 F1 2.354(4) . ?
Cu1 F1 2.354(4) 11_544 ?
Ti1 F4 1.810(9) . ?
Ti1 F2 1.843(5) . ?
Ti1 F2 1.843(5) 5 ?
Ti1 F1 1.847(4) 5 ?
Ti1 F1 1.848(4) . ?
Ti1 F3 1.866(8) . ?
N1 C8 1.311(10) . ?
N1 C9 1.361(11) . ?
C4 C5 1.387(12) . ?
C4 C3 1.405(11) . ?
C4 N3 1.432(11) . ?
C2 C3 1.382(12) . ?
C2 C7 1.420(12) . ?
C2 C1 1.478(13) . ?
O1 C1 1.222(13) . ?
C8 N2 1.347(11) . ?
C8 H8 0.9300 . ?
N2 C10 1.373(12) . ?
N2 C6 1.442(11) . ?
N3 C11 1.357(10) . ?
N3 C13 1.398(12) . ?
C6 C7 1.361(12) . ?
C6 C5 1.383(12) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C1 O2 1.245(13) . ?
C9 C10 1.366(14) . ?
C9 H9 0.9300 . ?
C13 C12 1.289(13) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
O2 H2A 0.8499 . ?
C12 N4 1.390(11) . ?
C12 H12 0.9300 . ?
N4 C11 1.331(10) . ?
C11 H11 0.9300 . ?
C14 C15 1.211(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C14' C15' 1.193(13) . ?
C14' H14' 0.9300 . ?
C15' H15' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N4 91.7(4) 2_645 12_454 ?
N4 Cu1 N1 90.8(3) 2_645 11_544 ?
N4 Cu1 N1 175.4(3) 12_454 11_544 ?
N4 Cu1 N1 175.4(3) 2_645 . ?
N4 Cu1 N1 90.8(3) 12_454 . ?
N1 Cu1 N1 86.8(4) 11_544 . ?
N4 Cu1 F1 91.9(2) 2_645 . ?
N4 Cu1 F1 86.8(2) 12_454 . ?
N1 Cu1 F1 89.3(2) 11_544 . ?
N1 Cu1 F1 92.0(2) . . ?
N4 Cu1 F1 86.8(2) 2_645 11_544 ?
N4 Cu1 F1 91.9(2) 12_454 11_544 ?
N1 Cu1 F1 92.0(2) 11_544 11_544 ?
N1 Cu1 F1 89.3(2) . 11_544 ?
F1 Cu1 F1 178.2(3) . 11_544 ?
F4 Ti1 F2 90.3(3) . . ?
F4 Ti1 F2 90.3(3) . 5 ?
F2 Ti1 F2 179.5(6) . 5 ?
F4 Ti1 F1 90.01(17) . 5 ?
F2 Ti1 F1 89.6(3) . 5 ?
F2 Ti1 F1 90.4(3) 5 5 ?
F4 Ti1 F1 90.01(17) . . ?
F2 Ti1 F1 90.4(3) . . ?
F2 Ti1 F1 89.6(3) 5 . ?
F1 Ti1 F1 180.0(3) 5 . ?
F4 Ti1 F3 180.0 . . ?
F2 Ti1 F3 89.7(3) . . ?
F2 Ti1 F3 89.7(3) 5 . ?
F1 Ti1 F3 89.99(17) 5 . ?
F1 Ti1 F3 89.99(17) . . ?
Ti1 F1 Cu1 168.5(3) . . ?
C8 N1 C9 106.2(7) . . ?
C8 N1 Cu1 124.5(6) . . ?
C9 N1 Cu1 128.3(6) . . ?
C5 C4 C3 121.4(8) . . ?
C5 C4 N3 118.5(7) . . ?
C3 C4 N3 120.1(8) . . ?
C3 C2 C7 121.0(9) . . ?
C3 C2 C1 119.4(8) . . ?
C7 C2 C1 119.6(8) . . ?
N1 C8 N2 110.8(8) . . ?
N1 C8 H8 124.4 . . ?
N2 C8 H8 124.8 . . ?
C8 N2 C10 107.9(7) . . ?
C8 N2 C6 124.8(7) . . ?
C10 N2 C6 127.3(8) . . ?
C11 N3 C13 104.1(7) . . ?
C11 N3 C4 126.0(7) . . ?
C13 N3 C4 129.5(7) . . ?
C7 C6 C5 122.0(8) . . ?
C7 C6 N2 119.9(8) . . ?
C5 C6 N2 118.1(8) . . ?
C6 C5 C4 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C2 C3 C4 118.0(8) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 121.0 . . ?
O1 C1 O2 121.9(10) . . ?
O1 C1 C2 122.0(9) . . ?
O2 C1 C2 116.2(10) . . ?
N1 C9 C10 110.1(9) . . ?
N1 C9 H9 124.8 . . ?
C10 C9 H9 125.0 . . ?
C12 C13 N3 109.5(8) . . ?
C12 C13 H13 125.2 . . ?
N3 C13 H13 125.2 . . ?
C9 C10 N2 104.9(8) . . ?
C9 C10 H10 127.4 . . ?
N2 C10 H10 127.7 . . ?
C6 C7 C2 118.8(9) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.7 . . ?
C1 O2 H2A 109.6 . . ?
C13 C12 N4 109.6(8) . . ?
C13 C12 H12 125.4 . . ?
N4 C12 H12 125.0 . . ?
C11 N4 C12 105.2(7) . . ?
C11 N4 Cu1 125.3(6) . 10_544 ?
C12 N4 Cu1 129.6(6) . 10_544 ?
N4 C11 N3 111.6(7) . . ?
N4 C11 H11 124.2 . . ?
N3 C11 H11 124.2 . . ?
C15 C14 H14 174.2 . . ?
C14 C15 H15 174.2 . . ?
C15' C14' H14' 180.0 . . ?
C14' C15' H15' 180.0 . . ?

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
F4 Ti1 F1 Cu1 -168.1(14) . . . . ?
F2 Ti1 F1 Cu1 101.6(15) . . . . ?
F2 Ti1 F1 Cu1 -77.8(15) 5 . . . ?
F3 Ti1 F1 Cu1 11.9(14) . . . . ?
C9 N1 C8 N2 -1.0(11) . . . . ?
Cu1 N1 C8 N2 168.8(6) . . . . ?
N1 C8 N2 C10 -0.9(12) . . . . ?
N1 C8 N2 C6 -179.8(8) . . . . ?
C5 C4 N3 C11 160.4(9) . . . . ?
C3 C4 N3 C11 -18.2(14) . . . . ?
C5 C4 N3 C13 -11.0(15) . . . . ?
C3 C4 N3 C13 170.3(10) . . . . ?
C8 N2 C6 C7 -150.2(9) . . . . ?
C10 N2 C6 C7 31.2(16) . . . . ?
C8 N2 C6 C5 28.8(14) . . . . ?
C10 N2 C6 C5 -149.8(11) . . . . ?
C7 C6 C5 C4 1.6(15) . . . . ?
N2 C6 C5 C4 -177.4(8) . . . . ?
C3 C4 C5 C6 -0.2(14) . . . . ?
N3 C4 C5 C6 -178.8(8) . . . . ?
C7 C2 C3 C4 1.5(14) . . . . ?
C1 C2 C3 C4 178.6(9) . . . . ?
C5 C4 C3 C2 -1.3(14) . . . . ?
N3 C4 C3 C2 177.3(8) . . . . ?
C3 C2 C1 O1 1.1(18) . . . . ?
C7 C2 C1 O1 178.2(11) . . . . ?
C3 C2 C1 O2 -178.3(13) . . . . ?
C7 C2 C1 O2 -1.1(18) . . . . ?
C8 N1 C9 C10 2.6(14) . . . . ?
Cu1 N1 C9 C10 -166.7(8) . . . . ?
C11 N3 C13 C12 1.1(13) . . . . ?
C4 N3 C13 C12 174.0(10) . . . . ?
N1 C9 C10 N2 -3.1(15) . . . . ?
C8 N2 C10 C9 2.5(14) . . . . ?
C6 N2 C10 C9 -178.7(10) . . . . ?
C5 C6 C7 C2 -1.4(15) . . . . ?
N2 C6 C7 C2 177.6(8) . . . . ?
C3 C2 C7 C6 -0.2(15) . . . . ?
C1 C2 C7 C6 -177.3(10) . . . . ?
N3 C13 C12 N4 -0.8(14) . . . . ?
C13 C12 N4 C11 0.2(13) . . . . ?
C13 C12 N4 Cu1 -178.2(8) . . . 10_544 ?
C12 N4 C11 N3 0.6(11) . . . . ?
Cu1 N4 C11 N3 179.0(6) 10_544 . . . ?
C13 N3 C11 N4 -1.1(11) . . . . ?
C4 N3 C11 N4 -174.2(8) . . . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.175



####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2211445'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-04-03 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            'C27 H22 Cu F6 N8 O4 Ti'
_chemical_formula_weight         747.96

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

_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+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.567(2)
_cell_length_b                   16.567(2)
_cell_length_c                   31.995(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8782(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3093
_cell_measurement_theta_min      2.271
_cell_measurement_theta_max      19.354

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31515
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.384
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_full        25.087
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3881
_reflns_number_gt                2349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992

_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3881
_refine_ls_number_parameters     217
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1887
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.882
_refine_ls_shift/su_max          0.000
_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
C1 C 0.9070(6) 0.4181(6) 0.0583(3) 0.054(2) Uani 1 1 d . U . . .
H1 H 0.932001 0.368994 0.063881 0.064 Uiso 1 1 d R U . . .
C2 C 0.8714(8) 0.5424(8) 0.0618(4) 0.081(3) Uani 1 1 d . U . . .
H2 H 0.865548 0.595308 0.071012 0.097 Uiso 1 1 d R U . . .
C3 C 0.8345(8) 0.5114(7) 0.0291(4) 0.086(3) Uani 1 1 d . U . . .
H3 H 0.801447 0.539052 0.010452 0.104 Uiso 1 1 d R U . . .
C4 C 0.8343(6) 0.3704(6) -0.0033(3) 0.056(2) Uani 1 1 d . U . . .
C5 C 0.7609(7) 0.3797(7) -0.0239(3) 0.068(3) Uani 1 1 d . U . . .
H5 H 0.726547 0.422884 -0.018607 0.082 Uiso 1 1 d R U . . .
C6 C 0.7400(7) 0.3173(6) -0.0531(3) 0.066(2) Uani 1 1 d . U . . .
C7 C 0.7884(6) 0.2525(7) -0.0598(3) 0.056(2) Uani 1 1 d . U . . .
H7 H 0.773236 0.211810 -0.078244 0.068 Uiso 1 1 d R U . . .
C8 C 0.8624(6) 0.2477(7) -0.0383(3) 0.0511(19) Uani 1 1 d . U . . .
C9 C 0.8852(6) 0.3079(6) -0.0111(3) 0.054(2) Uani 1 1 d . U . . .
H9 H 0.935139 0.305869 0.002137 0.064 Uiso 1 1 d R U . . .
C10 C 0.6613(8) 0.3229(9) -0.0742(4) 0.086(3) Uani 1 1 d . U . . .
C11 C 0.9139(6) 0.1322(6) -0.0794(3) 0.050(2) Uani 1 1 d . U . . .
H11 H 0.872373 0.131737 -0.098988 0.060 Uiso 1 1 d R U . . .
C12 C 1.0235(7) 0.1040(6) -0.0466(3) 0.066(3) Uani 1 1 d . U . . .
H12 H 1.072646 0.080763 -0.039350 0.079 Uiso 1 1 d R U . . .
C13 C 0.9862(7) 0.1643(7) -0.0257(3) 0.070(3) Uani 1 1 d . U . . .
H13 H 1.003861 0.188431 -0.001100 0.085 Uiso 1 1 d R U . . .
Cu1 Cu 1.000000 0.500000 0.12631(4) 0.0428(5) Uani 1 2 d S TU P . .
F1 F 1.0284(3) 0.3617(3) 0.12690(19) 0.0629(14) Uani 1 1 d . U . . .
F2 F 1.1384(6) 0.250000 0.125000 0.098(3) Uani 1 2 d S TU P . .
F3 F 1.0267(5) 0.2532(4) 0.06741(16) 0.091(2) Uani 1 1 d . U . . .
F4 F 0.9168(5) 0.250000 0.125000 0.084(2) Uani 1 2 d S TU P . .
N1 N 0.9183(5) 0.4850(5) 0.0807(2) 0.058(2) Uani 1 1 d . U . . .
N2 N 0.8594(5) 0.4308(5) 0.0263(3) 0.061(2) Uani 1 1 d . U . . .
N3 N 0.9178(5) 0.1821(5) -0.0469(2) 0.0524(19) Uani 1 1 d . U . . .
N4 N 0.9774(5) 0.0830(5) -0.0804(2) 0.051(2) Uani 1 1 d . U . . .
O1 O 0.6218(7) 0.3858(7) -0.0664(4) 0.150(5) Uani 1 1 d . U . . .
H1A H 0.577625 0.385880 -0.079878 0.225 Uiso 1 1 d R U . . .
O2 O 0.6382(5) 0.2706(5) -0.0981(3) 0.091(3) Uani 1 1 d . U . . .
Ti2 Ti 1.02840(14) 0.250000 0.125000 0.0461(6) Uani 1 2 d S TU P . .
C14 C 0.46704(14) 0.311980 0.862056 0.171(14) Uani 0.25 1 d DR U P . .
H14A H 0.505021 0.284400 0.873296 0.205 Uiso 0.25 1 d DR U P . .
H14B H 0.447690 0.300540 0.834396 0.205 Uiso 0.25 1 d DR U P . .
C15 C 0.46818(14) 0.389278 0.857412 0.171(14) Uani 0.25 1 d DR U P . .
H15A H 0.422833 0.406748 0.846382 0.205 Uiso 0.25 1 d DR U P . .
H15B H 0.487083 0.408088 0.884052 0.205 Uiso 0.25 1 d DR U 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
C1 N2 1.311(11) . ?
C1 N1 1.332(12) . ?
C1 H1 0.9301 . ?
C2 C3 1.318(15) . ?
C2 N1 1.368(13) . ?
C2 H2 0.9300 . ?
C3 N2 1.399(13) . ?
C3 H3 0.9299 . ?
C4 C9 1.358(13) . ?
C4 C5 1.392(14) . ?
C4 N2 1.440(12) . ?
C5 C6 1.435(14) . ?
C5 H5 0.9301 . ?
C6 C7 1.357(13) . ?
C6 C10 1.471(15) . ?
C7 C8 1.407(12) . ?
C7 H7 0.9302 . ?
C8 C9 1.378(13) . ?
C8 N3 1.449(12) . ?
C9 H9 0.9301 . ?
C10 O2 1.218(14) . ?
C10 O1 1.256(15) . ?
C11 N4 1.333(11) . ?
C11 N3 1.329(11) . ?
C11 H11 0.9299 . ?
C12 C13 1.351(14) . ?
C12 N4 1.370(12) . ?
C12 H12 0.9301 . ?
C13 N3 1.353(12) . ?
C13 H13 0.9300 . ?
Cu1 N4 1.987(8) 12_564 ?
Cu1 N4 1.987(7) 3_645 ?
Cu1 N1 2.006(8) . ?
Cu1 N1 2.006(8) 10_654 ?
Cu1 F1 2.339(5) 10_654 ?
Cu1 F1 2.339(5) . ?
F1 Ti2 1.852(5) . ?
F2 Ti2 1.822(10) . ?
F3 Ti2 1.844(5) . ?
F4 Ti2 1.850(9) . ?
O1 H1A 0.8501 . ?
C14 C15 1.2893 . ?
C14 H14A 0.8567 . ?
C14 H14B 0.9602 . ?
C15 H15A 0.8791 . ?
C15 H15B 0.9600 . ?

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
N2 C1 N1 111.8(9) . . ?
N2 C1 H1 123.8 . . ?
N1 C1 H1 124.3 . . ?
C3 C2 N1 110.1(11) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 125.1 . . ?
C2 C3 N2 106.6(10) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 127.1 . . ?
C9 C4 C5 122.7(9) . . ?
C9 C4 N2 118.1(8) . . ?
C5 C4 N2 119.2(9) . . ?
C4 C5 C6 116.1(10) . . ?
C4 C5 H5 122.1 . . ?
C6 C5 H5 121.8 . . ?
C7 C6 C5 122.0(10) . . ?
C7 C6 C10 120.1(10) . . ?
C5 C6 C10 117.8(10) . . ?
C6 C7 C8 118.8(10) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.4(10) . . ?
C9 C8 N3 119.3(8) . . ?
C7 C8 N3 120.1(9) . . ?
C4 C9 C8 119.9(9) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 120.4 . . ?
O2 C10 O1 123.5(12) . . ?
O2 C10 C6 121.5(11) . . ?
O1 C10 C6 115.0(12) . . ?
N4 C11 N3 111.1(8) . . ?
N4 C11 H11 124.2 . . ?
N3 C11 H11 124.7 . . ?
C13 C12 N4 108.9(9) . . ?
C13 C12 H12 125.7 . . ?
N4 C12 H12 125.4 . . ?
C12 C13 N3 107.2(9) . . ?
C12 C13 H13 126.3 . . ?
N3 C13 H13 126.5 . . ?
N4 Cu1 N4 91.7(4) 12_564 3_645 ?
N4 Cu1 N1 175.8(3) 12_564 . ?
N4 Cu1 N1 91.0(3) 3_645 . ?
N4 Cu1 N1 91.0(3) 12_564 10_654 ?
N4 Cu1 N1 175.8(3) 3_645 10_654 ?
N1 Cu1 N1 86.6(5) . 10_654 ?
N4 Cu1 F1 87.1(3) 12_564 10_654 ?
N4 Cu1 F1 92.3(3) 3_645 10_654 ?
N1 Cu1 F1 89.5(3) . 10_654 ?
N1 Cu1 F1 91.2(3) 10_654 10_654 ?
N4 Cu1 F1 92.3(3) 12_564 . ?
N4 Cu1 F1 87.1(3) 3_645 . ?
N1 Cu1 F1 91.2(3) . . ?
N1 Cu1 F1 89.5(3) 10_654 . ?
F1 Cu1 F1 179.1(3) 10_654 . ?
Ti2 F1 Cu1 168.2(3) . . ?
C1 N1 C2 105.1(9) . . ?
C1 N1 Cu1 126.0(7) . . ?
C2 N1 Cu1 128.2(7) . . ?
C1 N2 C3 106.3(8) . . ?
C1 N2 C4 125.3(8) . . ?
C3 N2 C4 128.3(8) . . ?
C11 N3 C13 107.4(8) . . ?
C11 N3 C8 125.7(8) . . ?
C13 N3 C8 126.7(8) . . ?
C11 N4 C12 105.4(8) . . ?
C11 N4 Cu1 126.1(6) . 11_634 ?
C12 N4 Cu1 128.5(7) . 11_634 ?
C10 O1 H1A 110.3 . . ?
F2 Ti2 F4 180.0 . . ?
F2 Ti2 F3 90.9(3) . . ?
F4 Ti2 F3 89.1(3) . . ?
F2 Ti2 F3 90.9(3) . 6 ?
F4 Ti2 F3 89.1(3) . 6 ?
F3 Ti2 F3 178.3(5) . 6 ?
F2 Ti2 F1 90.02(19) . . ?
F4 Ti2 F1 89.98(19) . . ?
F3 Ti2 F1 90.2(3) . . ?
F3 Ti2 F1 89.8(3) 6 . ?
F2 Ti2 F1 90.02(19) . 6 ?
F4 Ti2 F1 89.98(19) . 6 ?
F3 Ti2 F1 89.8(3) . 6 ?
F3 Ti2 F1 90.2(3) 6 6 ?
F1 Ti2 F1 180.0(4) . 6 ?
C15 C14 H14A 124.6 . . ?
C15 C14 H14B 95.4 . . ?
H14A C14 H14B 121.8 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 103.0 . . ?
H15A C15 H15B 121.9 . . ?

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
N1 C2 C3 N2 -0.7(16) . . . . ?
C9 C4 C5 C6 2.4(17) . . . . ?
N2 C4 C5 C6 179.8(9) . . . . ?
C4 C5 C6 C7 0.7(17) . . . . ?
C4 C5 C6 C10 177.3(11) . . . . ?
C5 C6 C7 C8 -1.7(17) . . . . ?
C10 C6 C7 C8 -178.2(10) . . . . ?
C6 C7 C8 C9 -0.3(15) . . . . ?
C6 C7 C8 N3 -175.9(9) . . . . ?
C5 C4 C9 C8 -4.4(17) . . . . ?
N2 C4 C9 C8 178.2(9) . . . . ?
C7 C8 C9 C4 3.3(15) . . . . ?
N3 C8 C9 C4 179.0(9) . . . . ?
C7 C6 C10 O2 -1(2) . . . . ?
C5 C6 C10 O2 -177.2(12) . . . . ?
C7 C6 C10 O1 -178.8(13) . . . . ?
C5 C6 C10 O1 4.5(18) . . . . ?
N4 C12 C13 N3 -1.2(13) . . . . ?
N2 C1 N1 C2 2.5(12) . . . . ?
N2 C1 N1 Cu1 -169.1(7) . . . . ?
C3 C2 N1 C1 -1.0(15) . . . . ?
C3 C2 N1 Cu1 170.4(9) . . . . ?
N1 C1 N2 C3 -3.0(12) . . . . ?
N1 C1 N2 C4 -178.7(9) . . . . ?
C2 C3 N2 C1 2.2(14) . . . . ?
C2 C3 N2 C4 177.8(12) . . . . ?
C9 C4 N2 C1 -29.8(16) . . . . ?
C5 C4 N2 C1 152.6(10) . . . . ?
C9 C4 N2 C3 155.3(12) . . . . ?
C5 C4 N2 C3 -22.2(17) . . . . ?
N4 C11 N3 C13 -0.5(12) . . . . ?
N4 C11 N3 C8 174.5(9) . . . . ?
C12 C13 N3 C11 1.0(12) . . . . ?
C12 C13 N3 C8 -173.9(10) . . . . ?
C9 C8 N3 C11 -161.7(9) . . . . ?
C7 C8 N3 C11 14.0(15) . . . . ?
C9 C8 N3 C13 12.3(16) . . . . ?
C7 C8 N3 C13 -172.0(10) . . . . ?
N3 C11 N4 C12 -0.3(12) . . . . ?
N3 C11 N4 Cu1 -178.4(6) . . . 11_634 ?
C13 C12 N4 C11 0.9(12) . . . . ?
C13 C12 N4 Cu1 179.0(8) . . . 11_634 ?
Cu1 F1 Ti2 F2 168.7(16) . . . . ?
Cu1 F1 Ti2 F4 -11.3(16) . . . . ?
Cu1 F1 Ti2 F3 77.8(16) . . . . ?
Cu1 F1 Ti2 F3 -100.5(16) . . . 6 ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2251139'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-04-03 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            'C26 H28 Cu F6 N8 O8 Ti'
_chemical_formula_weight         806.00

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

_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'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.5421(4)
_cell_length_b                   16.5421(4)
_cell_length_c                   31.7992(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8701.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8406
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      29.52

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             3272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18778
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3885
_reflns_number_gt                3147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+1.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3885
_refine_ls_number_parameters     220
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5906(6) 0.4193(6) 0.1933(3) 0.051(2) Uani 1 1 d . U . . .
H1 H 0.564563 0.370552 0.187789 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6266(9) 0.5413(7) 0.1900(4) 0.090(4) Uani 1 1 d . U . . .
H2 H 0.630224 0.594884 0.181411 0.109 Uiso 1 1 calc R U . . .
C3 C 0.6643(9) 0.5122(7) 0.2225(4) 0.089(4) Uani 1 1 d . U . . .
H3 H 0.699548 0.539787 0.240244 0.106 Uiso 1 1 calc R U . . .
C4 C 0.6644(6) 0.3714(6) 0.2554(3) 0.055(2) Uani 1 1 d . U . . .
C5 C 0.6153(6) 0.3093(6) 0.2624(3) 0.054(2) Uani 1 1 d . U . . .
H5 H 0.565620 0.306714 0.248835 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6380(6) 0.2478(6) 0.2901(3) 0.052(2) Uani 1 1 d . U . . .
C7 C 0.7134(6) 0.2515(6) 0.3102(3) 0.058(2) Uani 1 1 d . U . . .
H7 H 0.729703 0.210453 0.328316 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7630(7) 0.3174(7) 0.3027(3) 0.065(3) Uani 1 1 d . U . . .
C9 C 0.5181(8) 0.1621(7) 0.2750(4) 0.079(4) Uani 1 1 d . U . . .
H9 H 0.502480 0.184537 0.249444 0.095 Uiso 1 1 calc R U . . .
C10 C 0.4792(7) 0.1028(7) 0.2963(3) 0.072(3) Uani 1 1 d . U . . .
H10 H 0.430647 0.078958 0.288259 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5859(6) 0.1331(6) 0.3307(3) 0.050(2) Uani 1 1 d . U . . .
H11 H 0.626588 0.132884 0.350896 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8403(8) 0.3264(9) 0.3249(4) 0.088(4) Uani 1 1 d . U . . .
C45 C 0.7396(8) 0.3804(6) 0.2756(3) 0.069(3) Uani 1 1 d . U . . .
H45 H 0.772007 0.425522 0.271199 0.083 Uiso 1 1 calc R U . . .
Cu1 Cu 0.500000 0.500000 0.12460(4) 0.0406(4) Uani 1 2 d S TU P . .
F1 F 0.4717(6) 0.2534(5) 0.18293(17) 0.096(2) Uani 1 1 d . U . . .
F2 F 0.4696(4) 0.3616(3) 0.12340(18) 0.0639(14) Uani 1 1 d . U . . .
F3 F 0.3590(6) 0.250000 0.125000 0.115(4) Uani 1 2 d S TU P . .
F4 F 0.5828(6) 0.250000 0.125000 0.090(3) Uani 1 2 d S TU P . .
N1 N 0.5827(5) 0.4864(5) 0.1705(2) 0.0522(18) Uani 1 1 d . U . . .
N2 N 0.6417(6) 0.4324(5) 0.2255(2) 0.063(2) Uani 1 1 d . U . . .
N3 N 0.5845(5) 0.1828(5) 0.2982(2) 0.0504(17) Uani 1 1 d . U . . .
N4 N 0.5228(4) 0.0835(5) 0.3314(2) 0.0465(17) Uani 1 1 d . U . . .
O1 O 0.8796(9) 0.3875(9) 0.3193(5) 0.194(9) Uani 1 1 d . U . . .
H1A H 0.921022 0.385592 0.333403 0.291 Uiso 1 1 calc R U . . .
O2 O 0.8653(5) 0.2686(6) 0.3467(3) 0.084(3) Uani 1 1 d . U . . .
O3 O -0.0006(10) 0.3090(12) -0.6166(6) 0.203(8) Uani 1 1 d . U . . .
H3A H 0.014935 0.348872 -0.631403 0.305 Uiso 1 1 d R U . . .
H3C H 0.012334 0.265142 -0.628853 0.305 Uiso 1 1 d R U . . .
O4 O 0.459060 0.433420 -0.681880 0.491 Uani 1 1 d . U . . .
H4A H 0.470620 0.387560 -0.692330 0.736 Uiso 1 1 d . U . . .
H4B H 0.410350 0.445280 -0.687741 0.736 Uiso 1 1 d . U . . .
Ti1 Ti 0.47097(13) 0.250000 0.125000 0.0430(5) Uani 1 2 d S TU 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
C1 N1 1.333(12) . ?
C1 N2 1.344(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.301(15) . ?
C2 N1 1.316(13) . ?
C2 H2 0.9300 . ?
C3 N2 1.375(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.328(13) . ?
C4 C45 1.407(15) . ?
C4 N2 1.438(12) . ?
C5 C6 1.396(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(13) . ?
C6 N3 1.417(12) . ?
C7 C8 1.385(14) . ?
C7 H7 0.9300 . ?
C8 C45 1.409(14) . ?
C8 C12 1.468(15) . ?
C9 C10 1.354(15) . ?
C9 N3 1.366(13) . ?
C9 H9 0.9300 . ?
C10 N4 1.368(12) . ?
C10 H10 0.9300 . ?
C11 N3 1.322(12) . ?
C11 N4 1.328(12) . ?
C11 H11 0.9300 . ?
C12 O1 1.215(16) . ?
C12 O2 1.250(16) . ?
C45 H45 0.9300 . ?
Cu1 N4 1.984(7) 10_544 ?
Cu1 N4 1.984(7) 4_564 ?
Cu1 N1 2.014(7) . ?
Cu1 N1 2.014(7) 11_554 ?
Cu1 F2 2.344(5) . ?
Cu1 F2 2.344(5) 11_554 ?
F1 Ti1 1.843(6) . ?
F2 Ti1 1.848(5) . ?
F3 Ti1 1.853(10) . ?
F4 Ti1 1.851(10) . ?
O1 H1A 0.8200 . ?
O3 H3A 0.8500 . ?
O3 H3C 0.8501 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?

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
N1 C1 N2 109.8(8) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.1 . . ?
C3 C2 N1 112.6(10) . . ?
C3 C2 H2 123.7 . . ?
N1 C2 H2 123.7 . . ?
C2 C3 N2 106.1(10) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C5 C4 C45 123.0(9) . . ?
C5 C4 N2 119.7(9) . . ?
C45 C4 N2 117.3(9) . . ?
C4 C5 C6 120.3(9) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 N3 119.9(8) . . ?
C7 C6 N3 120.4(9) . . ?
C8 C7 C6 118.8(9) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C45 121.6(10) . . ?
C7 C8 C12 120.9(9) . . ?
C45 C8 C12 117.4(10) . . ?
C10 C9 N3 107.1(8) . . ?
C10 C9 H9 126.4 . . ?
N3 C9 H9 126.4 . . ?
C9 C10 N4 109.1(9) . . ?
C9 C10 H10 125.5 . . ?
N4 C10 H10 125.5 . . ?
N3 C11 N4 112.5(8) . . ?
N3 C11 H11 123.7 . . ?
N4 C11 H11 123.7 . . ?
O1 C12 O2 122.8(12) . . ?
O1 C12 C8 118.6(12) . . ?
O2 C12 C8 118.4(11) . . ?
C4 C45 C8 116.4(9) . . ?
C4 C45 H45 121.8 . . ?
C8 C45 H45 121.8 . . ?
N4 Cu1 N4 92.4(4) 10_544 4_564 ?
N4 Cu1 N1 175.0(3) 10_544 . ?
N4 Cu1 N1 90.4(3) 4_564 . ?
N4 Cu1 N1 90.4(3) 10_544 11_554 ?
N4 Cu1 N1 175.0(3) 4_564 11_554 ?
N1 Cu1 N1 87.0(5) . 11_554 ?
N4 Cu1 F2 91.4(2) 10_544 . ?
N4 Cu1 F2 87.3(2) 4_564 . ?
N1 Cu1 F2 92.8(3) . . ?
N1 Cu1 F2 88.6(3) 11_554 . ?
N4 Cu1 F2 87.3(2) 10_544 11_554 ?
N4 Cu1 F2 91.4(2) 4_564 11_554 ?
N1 Cu1 F2 88.6(3) . 11_554 ?
N1 Cu1 F2 92.8(3) 11_554 11_554 ?
F2 Cu1 F2 178.1(3) . 11_554 ?
Ti1 F2 Cu1 166.6(3) . . ?
C2 N1 C1 105.4(8) . . ?
C2 N1 Cu1 129.7(7) . . ?
C1 N1 Cu1 123.6(6) . . ?
C1 N2 C3 106.0(8) . . ?
C1 N2 C4 123.6(8) . . ?
C3 N2 C4 130.4(8) . . ?
C11 N3 C9 106.3(8) . . ?
C11 N3 C6 127.1(7) . . ?
C9 N3 C6 126.5(8) . . ?
C11 N4 C10 104.9(8) . . ?
C11 N4 Cu1 126.2(6) . 2_645 ?
C10 N4 Cu1 128.9(6) . 2_645 ?
C12 O1 H1A 109.5 . . ?
H3A O3 H3C 109.5 . . ?
H4A O4 H4B 109.5 . . ?
F1 Ti1 F1 179.3(6) . 5 ?
F1 Ti1 F2 90.2(3) . 5 ?
F1 Ti1 F2 89.9(3) 5 5 ?
F1 Ti1 F2 89.8(3) . . ?
F1 Ti1 F2 90.2(3) 5 . ?
F2 Ti1 F2 178.6(4) 5 . ?
F1 Ti1 F4 89.6(3) . . ?
F1 Ti1 F4 89.6(3) 5 . ?
F2 Ti1 F4 90.7(2) 5 . ?
F2 Ti1 F4 90.7(2) . . ?
F1 Ti1 F3 90.4(3) . . ?
F1 Ti1 F3 90.4(3) 5 . ?
F2 Ti1 F3 89.3(2) 5 . ?
F2 Ti1 F3 89.3(2) . . ?
F4 Ti1 F3 180.0 . . ?

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
N1 C2 C3 N2 -2(2) . . . . ?
C45 C4 C5 C6 -1.7(18) . . . . ?
N2 C4 C5 C6 177.4(9) . . . . ?
C4 C5 C6 C7 -0.5(16) . . . . ?
C4 C5 C6 N3 178.5(10) . . . . ?
C5 C6 C7 C8 1.3(16) . . . . ?
N3 C6 C7 C8 -177.7(10) . . . . ?
C6 C7 C8 C45 0.2(18) . . . . ?
C6 C7 C8 C12 176.4(11) . . . . ?
N3 C9 C10 N4 -2.9(15) . . . . ?
C7 C8 C12 O1 -175.7(18) . . . . ?
C45 C8 C12 O1 1(2) . . . . ?
C7 C8 C12 O2 9(2) . . . . ?
C45 C8 C12 O2 -174.6(13) . . . . ?
C5 C4 C45 C8 3.0(18) . . . . ?
N2 C4 C45 C8 -176.1(10) . . . . ?
C7 C8 C45 C4 -2.2(19) . . . . ?
C12 C8 C45 C4 -178.5(12) . . . . ?
C3 C2 N1 C1 2.7(18) . . . . ?
C3 C2 N1 Cu1 169.8(10) . . . . ?
N2 C1 N1 C2 -2.5(13) . . . . ?
N2 C1 N1 Cu1 -170.6(7) . . . . ?
N1 C1 N2 C3 1.5(13) . . . . ?
N1 C1 N2 C4 -178.6(9) . . . . ?
C2 C3 N2 C1 0.2(16) . . . . ?
C2 C3 N2 C4 -179.7(13) . . . . ?
C5 C4 N2 C1 -24.9(16) . . . . ?
C45 C4 N2 C1 154.1(11) . . . . ?
C5 C4 N2 C3 154.9(14) . . . . ?
C45 C4 N2 C3 -26.0(19) . . . . ?
N4 C11 N3 C9 -2.8(12) . . . . ?
N4 C11 N3 C6 173.7(9) . . . . ?
C10 C9 N3 C11 3.4(14) . . . . ?
C10 C9 N3 C6 -173.1(10) . . . . ?
C5 C6 N3 C11 -160.1(10) . . . . ?
C7 C6 N3 C11 18.9(16) . . . . ?
C5 C6 N3 C9 15.7(16) . . . . ?
C7 C6 N3 C9 -165.3(12) . . . . ?
N3 C11 N4 C10 1.0(12) . . . . ?
N3 C11 N4 Cu1 -179.5(6) . . . 2_645 ?
C9 C10 N4 C11 1.2(13) . . . . ?
C9 C10 N4 Cu1 -178.2(9) . . . 2_645 ?
Cu1 F2 Ti1 F1 78.9(14) . . . . ?
Cu1 F2 Ti1 F1 -100.4(14) . . . 5 ?
Cu1 F2 Ti1 F4 -10.8(14) . . . . ?
Cu1 F2 Ti1 F3 169.2(14) . . . . ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.145



####################################################################### 
# 
# 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_as
_database_code_depnum_ccdc_archive 'CCDC 2211447'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-04-03 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            'C26 H20 Cu F6 N8 O4 Zr'
_chemical_formula_weight         777.26

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

_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'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.848(5)
_cell_length_b                   16.848(5)
_cell_length_c                   31.093(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8826(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2033
_cell_measurement_theta_min      2.296
_cell_measurement_theta_max      18.617

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             3096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23624
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.375
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4704
_reflns_number_gt                2942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4704
_refine_ls_number_parameters     211
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_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
Zr1 Zr 0.46241(6) 0.250000 0.125000 0.0356(3) Uani 1 2 d S TU P . .
Cu1 Cu 0.500000 0.500000 0.12645(4) 0.0328(3) Uani 1 2 d S TU P . .
F1 F 0.4650(2) 0.3667(2) 0.12496(17) 0.0503(11) Uani 1 1 d . U . . .
F2 F 0.5808(4) 0.250000 0.125000 0.078(2) Uani 1 2 d S TU P . .
F3 F 0.4673(3) 0.2544(4) 0.18779(14) 0.0856(15) Uani 1 1 d . U . . .
F4 F 0.3461(4) 0.250000 0.125000 0.103(3) Uani 1 2 d S TU P . .
N3 N 0.5807(4) 0.4754(3) 0.08287(19) 0.0349(15) Uani 1 1 d . U . . .
C9 C 0.6275(4) 0.4149(5) 0.0809(2) 0.0384(17) Uani 1 1 d . U . . .
H9 H 0.625621 0.373392 0.100588 0.046 Uiso 1 1 calc R U . . .
N4 N 0.6794(4) 0.4168(4) 0.0479(2) 0.0393(15) Uani 1 1 d . U . . .
C10 C 0.6583(6) 0.4836(5) 0.0253(3) 0.060(2) Uani 1 1 d . U . . .
H10 H 0.680219 0.500666 -0.000530 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6002(5) 0.5198(5) 0.0474(3) 0.051(2) Uani 1 1 d . U . . .
H11 H 0.576761 0.567783 0.039858 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7424(6) 0.3639(4) 0.0405(2) 0.0406(17) Uani 1 1 d . U . . .
C7 C 0.7435(5) 0.2895(4) 0.0606(2) 0.0434(18) Uani 1 1 d . U . . .
H7 H 0.700924 0.272135 0.077200 0.052 Uiso 1 1 calc R U . . .
C2 C 0.8104(5) 0.2427(6) 0.0549(3) 0.058(2) Uani 1 1 d . U . . .
C3 C 0.8707(5) 0.2665(6) 0.0275(3) 0.060(2) Uani 1 1 d . U . . .
H3 H 0.914810 0.234048 0.023587 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8027(5) 0.3858(5) 0.0140(2) 0.0436(19) Uani 1 1 d . U . . .
H5 H 0.801103 0.435082 0.000623 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8661(5) 0.3362(5) 0.0067(3) 0.050(2) Uani 1 1 d . U . . .
N2 N 0.9248(4) 0.3609(4) -0.0226(2) 0.0566(18) Uani 1 1 d . U . . .
C8 C 0.9156(5) 0.4122(5) -0.0545(2) 0.0424(18) Uani 1 1 d . U . . .
H8 H 0.868946 0.439657 -0.060435 0.051 Uiso 1 1 calc R U . . .
N1 N 0.9840(3) 0.4189(4) -0.0774(2) 0.0393(16) Uani 1 1 d . U . . .
C13 C 1.0333(6) 0.3740(6) -0.0568(3) 0.071(3) Uani 1 1 d . U . . .
H13 H 1.085782 0.367034 -0.065338 0.085 Uiso 1 1 calc R U . . .
C12 C 1.0022(7) 0.3383(7) -0.0221(3) 0.086(3) Uani 1 1 d . U . . .
H12 H 1.027711 0.305786 -0.002263 0.103 Uiso 1 1 calc R U . . .
C1 C 0.8117(7) 0.1624(6) 0.0774(4) 0.078(3) Uani 1 1 d . U . . .
O1 O 0.7573(5) 0.1379(3) 0.0960(2) 0.0718(18) Uani 1 1 d . U . . .
O2 O 0.8757(6) 0.1238(6) 0.0695(3) 0.150(4) Uani 1 1 d . U . . .
H2A H 0.873325 0.079682 0.082661 0.225 Uiso 1 1 d 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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.008 -0.003 3977 1301 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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
Zr1 F3 1.955(5) . ?
Zr1 F3 1.955(5) 5 ?
Zr1 F4 1.960(7) . ?
Zr1 F1 1.967(4) 5 ?
Zr1 F1 1.967(4) . ?
Zr1 F2 1.995(6) . ?
Cu1 N3 1.964(6) . ?
Cu1 N3 1.964(6) 11_554 ?
Cu1 N1 2.001(6) 2_645 ?
Cu1 N1 2.001(6) 12_464 ?
Cu1 F1 2.322(4) . ?
Cu1 F1 2.322(4) 11_554 ?
N3 C9 1.291(9) . ?
N3 C11 1.372(9) . ?
C9 N4 1.347(9) . ?
C9 H9 0.9300 . ?
N4 C10 1.375(10) . ?
N4 C6 1.404(9) . ?
C10 C11 1.342(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C6 C5 1.360(10) . ?
C6 C7 1.401(9) . ?
C7 C2 1.388(10) . ?
C7 H7 0.9300 . ?
C2 C3 1.384(11) . ?
C2 C1 1.523(12) . ?
C3 C4 1.344(11) . ?
C3 H3 0.9300 . ?
C5 C4 1.374(11) . ?
C5 H5 0.9300 . ?
C4 N2 1.407(10) . ?
N2 C8 1.326(9) . ?
N2 C12 1.359(12) . ?
C8 N1 1.359(9) . ?
C8 H8 0.9300 . ?
N1 C13 1.292(10) . ?
C13 C12 1.343(12) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C1 O1 1.159(11) . ?
C1 O2 1.283(12) . ?
O2 H2A 0.8499 . ?

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
F3 Zr1 F3 175.1(3) . 5 ?
F3 Zr1 F4 92.43(17) . . ?
F3 Zr1 F4 92.43(17) 5 . ?
F3 Zr1 F1 92.1(2) . 5 ?
F3 Zr1 F1 87.8(2) 5 5 ?
F4 Zr1 F1 91.28(12) . 5 ?
F3 Zr1 F1 87.8(2) . . ?
F3 Zr1 F1 92.1(2) 5 . ?
F4 Zr1 F1 91.28(12) . . ?
F1 Zr1 F1 177.4(2) 5 . ?
F3 Zr1 F2 87.57(17) . . ?
F3 Zr1 F2 87.57(17) 5 . ?
F4 Zr1 F2 180.0 . . ?
F1 Zr1 F2 88.72(12) 5 . ?
F1 Zr1 F2 88.72(12) . . ?
N3 Cu1 N3 92.7(4) . 11_554 ?
N3 Cu1 N1 89.6(2) . 2_645 ?
N3 Cu1 N1 175.3(3) 11_554 2_645 ?
N3 Cu1 N1 175.3(3) . 12_464 ?
N3 Cu1 N1 89.6(2) 11_554 12_464 ?
N1 Cu1 N1 88.3(4) 2_645 12_464 ?
N3 Cu1 F1 87.6(2) . . ?
N3 Cu1 F1 90.8(2) 11_554 . ?
N1 Cu1 F1 93.3(2) 2_645 . ?
N1 Cu1 F1 88.3(2) 12_464 . ?
N3 Cu1 F1 90.8(2) . 11_554 ?
N3 Cu1 F1 87.6(2) 11_554 11_554 ?
N1 Cu1 F1 88.3(2) 2_645 11_554 ?
N1 Cu1 F1 93.3(2) 12_464 11_554 ?
F1 Cu1 F1 177.7(3) . 11_554 ?
Zr1 F1 Cu1 166.5(2) . . ?
C9 N3 C11 104.2(6) . . ?
C9 N3 Cu1 128.5(5) . . ?
C11 N3 Cu1 127.2(5) . . ?
N3 C9 N4 114.5(7) . . ?
N3 C9 H9 122.8 . . ?
N4 C9 H9 122.8 . . ?
C9 N4 C10 103.9(7) . . ?
C9 N4 C6 126.9(6) . . ?
C10 N4 C6 129.1(6) . . ?
C11 C10 N4 107.4(8) . . ?
C11 C10 H10 126.3 . . ?
N4 C10 H10 126.3 . . ?
C10 C11 N3 109.8(8) . . ?
C10 C11 H11 125.1 . . ?
N3 C11 H11 125.1 . . ?
C5 C6 C7 120.2(8) . . ?
C5 C6 N4 119.5(6) . . ?
C7 C6 N4 120.3(7) . . ?
C2 C7 C6 117.5(8) . . ?
C2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C3 C2 C7 120.7(8) . . ?
C3 C2 C1 121.9(9) . . ?
C7 C2 C1 117.2(8) . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C6 C5 C4 121.1(8) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 N2 121.9(8) . . ?
C5 C4 N2 118.3(8) . . ?
C8 N2 C12 107.6(8) . . ?
C8 N2 C4 126.5(7) . . ?
C12 N2 C4 125.8(8) . . ?
N2 C8 N1 110.3(7) . . ?
N2 C8 H8 124.9 . . ?
N1 C8 H8 124.9 . . ?
C13 N1 C8 103.8(7) . . ?
C13 N1 Cu1 131.9(6) . 10_644 ?
C8 N1 Cu1 123.1(5) . 10_644 ?
N1 C13 C12 114.1(9) . . ?
N1 C13 H13 123.0 . . ?
C12 C13 H13 123.0 . . ?
C13 C12 N2 103.9(9) . . ?
C13 C12 H12 128.0 . . ?
N2 C12 H12 128.0 . . ?
O1 C1 O2 125.4(11) . . ?
O1 C1 C2 122.2(10) . . ?
O2 C1 C2 112.0(10) . . ?
C1 O2 H2A 108.1 . . ?

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
C11 N3 C9 N4 2.7(9) . . . . ?
Cu1 N3 C9 N4 -176.9(5) . . . . ?
N3 C9 N4 C10 -4.5(10) . . . . ?
N3 C9 N4 C6 172.6(7) . . . . ?
C9 N4 C10 C11 4.3(10) . . . . ?
C6 N4 C10 C11 -172.7(8) . . . . ?
N4 C10 C11 N3 -3.0(11) . . . . ?
C9 N3 C11 C10 0.3(10) . . . . ?
Cu1 N3 C11 C10 179.9(6) . . . . ?
C9 N4 C6 C5 -160.7(8) . . . . ?
C10 N4 C6 C5 15.7(13) . . . . ?
C9 N4 C6 C7 18.8(13) . . . . ?
C10 N4 C6 C7 -164.9(8) . . . . ?
C5 C6 C7 C2 4.6(12) . . . . ?
N4 C6 C7 C2 -174.8(7) . . . . ?
C6 C7 C2 C3 -4.9(13) . . . . ?
C6 C7 C2 C1 179.0(8) . . . . ?
C7 C2 C3 C4 1.2(14) . . . . ?
C1 C2 C3 C4 177.0(9) . . . . ?
C7 C6 C5 C4 -0.7(13) . . . . ?
N4 C6 C5 C4 178.8(8) . . . . ?
C2 C3 C4 C5 3.0(14) . . . . ?
C2 C3 C4 N2 -177.5(8) . . . . ?
C6 C5 C4 C3 -3.2(14) . . . . ?
C6 C5 C4 N2 177.2(8) . . . . ?
C3 C4 N2 C8 156.0(9) . . . . ?
C5 C4 N2 C8 -24.4(14) . . . . ?
C3 C4 N2 C12 -26.5(15) . . . . ?
C5 C4 N2 C12 153.0(10) . . . . ?
C12 N2 C8 N1 5.1(11) . . . . ?
C4 N2 C8 N1 -177.1(8) . . . . ?
N2 C8 N1 C13 -3.2(10) . . . . ?
N2 C8 N1 Cu1 -172.0(5) . . . 10_644 ?
C8 N1 C13 C12 0.0(12) . . . . ?
Cu1 N1 C13 C12 167.4(8) 10_644 . . . ?
N1 C13 C12 N2 3.0(14) . . . . ?
C8 N2 C12 C13 -4.8(12) . . . . ?
C4 N2 C12 C13 177.4(9) . . . . ?
C3 C2 C1 O1 -170.3(10) . . . . ?
C7 C2 C1 O1 5.8(16) . . . . ?
C3 C2 C1 O2 3.3(16) . . . . ?
C7 C2 C1 O2 179.3(9) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_as_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2211446'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-04-03 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            'C26 H20 Cu F6 N8 O4 Ti'
_chemical_formula_weight         733.94

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'
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'
Ti Ti 0.2776 0.4457 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

_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'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.748(10)
_cell_length_b                   16.748(10)
_cell_length_c                   32.24(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9043(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1831
_cell_measurement_theta_min      2.262
_cell_measurement_theta_max      18.142

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21915
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.370
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4024
_reflns_number_gt                2310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.99(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4024
_refine_ls_number_parameters     199
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_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
C2 C 0.1827(3) 0.2616(2) 0.19740(15) 0.062(2) Uani 1 1 d G U . . .
C4 C 0.2470(3) 0.2113(3) 0.18974(13) 0.055(2) Uani 1 1 d G U . . .
H4 H 0.286798 0.226689 0.171285 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2518(3) 0.1378(3) 0.20965(14) 0.0443(17) Uani 1 1 d G U . . .
C5 C 0.1923(3) 0.1147(2) 0.23723(14) 0.050(2) Uani 1 1 d G U . . .
H5 H 0.195548 0.065589 0.250556 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1281(3) 0.1651(3) 0.24490(14) 0.053(2) Uani 1 1 d G U . . .
C7 C 0.1233(3) 0.2386(3) 0.22498(16) 0.068(2) Uani 1 1 d G U . . .
H7 H 0.080247 0.272286 0.230114 0.082 Uiso 1 1 calc R U . . .
C8 C 0.3676(5) 0.0839(5) 0.1701(2) 0.0425(18) Uani 1 1 d . U . . .
H8 H 0.367391 0.123960 0.150131 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3978(5) -0.0207(5) 0.2036(3) 0.061(2) Uani 1 1 d . U . . .
H9 H 0.421290 -0.068767 0.211315 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3384(5) 0.0173(5) 0.2249(3) 0.068(2) Uani 1 1 d . U . . .
H10 H 0.316625 0.001126 0.250070 0.082 Uiso 1 1 calc R U . . .
C11 C -0.0070(6) 0.1676(6) 0.2777(3) 0.089(3) Uani 1 1 d . U . . .
H11 H -0.031653 0.205558 0.261057 0.107 Uiso 1 1 calc R U . . .
C12 C 0.0815(5) 0.0891(5) 0.3067(2) 0.049(2) Uani 1 1 d . U . . .
H12 H 0.129098 0.062502 0.312254 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0404(6) 0.1266(6) 0.3113(3) 0.073(3) Uani 1 1 d . U . . .
H13 H -0.093571 0.130197 0.319506 0.087 Uiso 1 1 calc R U . . .
Cu1 Cu 0.500000 0.000000 0.12543(4) 0.0373(3) Uani 1 2 d S TU P . .
F1 F 0.5297(2) 0.1384(2) 0.12661(15) 0.0536(11) Uani 1 1 d . U . . .
F2 F 0.4172(4) 0.250000 0.125000 0.080(2) Uani 1 2 d S TU P . .
F3 F 0.5285(3) 0.2475(3) 0.06714(13) 0.0902(16) Uani 1 1 d . U . . .
F4 F 0.6396(4) 0.250000 0.125000 0.105(3) Uani 1 2 d S TU P . .
N1 N 0.4176(4) 0.0229(3) 0.16898(17) 0.0373(16) Uani 1 1 d . U . . .
N2 N 0.3169(4) 0.0831(4) 0.20274(18) 0.0448(16) Uani 1 1 d . U . . .
N3 N 0.0700(4) 0.1399(4) 0.27460(19) 0.0547(18) Uani 1 1 d . U . . .
N4 N 0.0142(4) 0.0822(4) 0.32975(19) 0.0547(19) Uani 1 1 d . U . . .
Ti1 Ti 0.52876(11) 0.250000 0.125000 0.0413(5) Uani 1 2 d S TU P . .
C1 C 0.1737(8) 0.3416(7) 0.1755(3) 0.089(3) Uani 1 1 d . U . . .
O2 O 0.2347(4) 0.3634(4) 0.1535(2) 0.100(2) Uani 1 1 d . U . . .
H2A H 0.223832 0.408644 0.142952 0.150 Uiso 1 1 d R U . . .
O1 O 0.1189(6) 0.3832(6) 0.1835(3) 0.181(4) Uani 1 1 d . U . . .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.009 -0.002 4128 1148 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_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
C2 C4 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.522(11) . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C5 1.3900 . ?
C3 N2 1.441(7) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N3 1.428(7) . ?
C7 H7 0.9300 . ?
C8 N1 1.321(8) . ?
C8 N2 1.353(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(10) . ?
C9 N1 1.373(9) . ?
C9 H9 0.9300 . ?
C10 N2 1.362(9) . ?
C10 H10 0.9300 . ?
C11 N3 1.374(11) . ?
C11 C13 1.398(12) . ?
C11 H11 0.9300 . ?
C12 N4 1.354(9) . ?
C12 N3 1.354(9) . ?
C12 H12 0.9300 . ?
C13 N4 1.321(10) . ?
C13 H13 0.9300 . ?
Cu1 N1 2.006(6) 11_544 ?
Cu1 N1 2.006(6) . ?
Cu1 N4 2.031(7) 10_544 ?
Cu1 N4 2.031(7) 4_554 ?
Cu1 F1 2.371(4) 11_544 ?
Cu1 F1 2.371(4) . ?
F1 Ti1 1.869(4) . ?
F2 Ti1 1.869(7) . ?
F3 Ti1 1.866(5) . ?
F4 Ti1 1.856(7) . ?
C1 O1 1.181(11) . ?
C1 O2 1.297(12) . ?
O2 H2A 0.8499 . ?

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
C4 C2 C7 120.0 . . ?
C4 C2 C1 121.9(6) . . ?
C7 C2 C1 118.1(6) . . ?
C3 C4 C2 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C4 H4 120.0 . . ?
C4 C3 C5 120.0 . . ?
C4 C3 N2 122.3(4) . . ?
C5 C3 N2 117.7(4) . . ?
C6 C5 C3 120.0 . . ?
C6 C5 H5 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N3 117.8(4) . . ?
C7 C6 N3 122.2(4) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 N2 114.3(7) . . ?
N1 C8 H8 122.8 . . ?
N2 C8 H8 122.8 . . ?
C10 C9 N1 109.7(7) . . ?
C10 C9 H9 125.2 . . ?
N1 C9 H9 125.2 . . ?
N2 C10 C9 107.8(7) . . ?
N2 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
N3 C11 C13 105.5(8) . . ?
N3 C11 H11 127.2 . . ?
C13 C11 H11 127.2 . . ?
N4 C12 N3 110.7(8) . . ?
N4 C12 H12 124.6 . . ?
N3 C12 H12 124.6 . . ?
N4 C13 C11 110.3(9) . . ?
N4 C13 H13 124.9 . . ?
C11 C13 H13 124.9 . . ?
N1 Cu1 N1 91.1(3) 11_544 . ?
N1 Cu1 N4 175.5(3) 11_544 10_544 ?
N1 Cu1 N4 91.1(2) . 10_544 ?
N1 Cu1 N4 91.1(2) 11_544 4_554 ?
N1 Cu1 N4 175.5(3) . 4_554 ?
N4 Cu1 N4 87.0(4) 10_544 4_554 ?
N1 Cu1 F1 86.9(2) 11_544 11_544 ?
N1 Cu1 F1 91.8(2) . 11_544 ?
N4 Cu1 F1 89.1(2) 10_544 11_544 ?
N4 Cu1 F1 92.2(2) 4_554 11_544 ?
N1 Cu1 F1 91.8(2) 11_544 . ?
N1 Cu1 F1 86.9(2) . . ?
N4 Cu1 F1 92.3(2) 10_544 . ?
N4 Cu1 F1 89.1(2) 4_554 . ?
F1 Cu1 F1 178.2(2) 11_544 . ?
Ti1 F1 Cu1 167.2(2) . . ?
C8 N1 C9 103.7(6) . . ?
C8 N1 Cu1 127.0(5) . . ?
C9 N1 Cu1 129.3(5) . . ?
C8 N2 C10 104.4(6) . . ?
C8 N2 C3 126.1(6) . . ?
C10 N2 C3 129.3(6) . . ?
C12 N3 C11 106.8(7) . . ?
C12 N3 C6 127.0(7) . . ?
C11 N3 C6 126.0(7) . . ?
C13 N4 C12 106.4(8) . . ?
C13 N4 Cu1 128.8(6) . 2_545 ?
C12 N4 Cu1 123.5(6) . 2_545 ?
F4 Ti1 F3 90.15(17) . 5 ?
F4 Ti1 F3 90.15(17) . . ?
F3 Ti1 F3 179.7(3) 5 . ?
F4 Ti1 F2 180.0 . . ?
F3 Ti1 F2 89.85(17) 5 . ?
F3 Ti1 F2 89.85(17) . . ?
F4 Ti1 F1 89.53(13) . . ?
F3 Ti1 F1 89.7(2) 5 . ?
F3 Ti1 F1 90.3(2) . . ?
F2 Ti1 F1 90.47(13) . . ?
F4 Ti1 F1 89.53(13) . 5 ?
F3 Ti1 F1 90.3(2) 5 5 ?
F3 Ti1 F1 89.7(2) . 5 ?
F2 Ti1 F1 90.47(13) . 5 ?
F1 Ti1 F1 179.1(3) . 5 ?
O1 C1 O2 124.5(11) . . ?
O1 C1 C2 119.7(11) . . ?
O2 C1 C2 115.0(9) . . ?
C1 O2 H2A 107.4 . . ?

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
C7 C2 C4 C3 0.0 . . . . ?
C1 C2 C4 C3 -178.4(7) . . . . ?
C2 C4 C3 C5 0.0 . . . . ?
C2 C4 C3 N2 179.7(5) . . . . ?
C4 C3 C5 C6 0.0 . . . . ?
N2 C3 C5 C6 -179.7(5) . . . . ?
C3 C5 C6 C7 0.0 . . . . ?
C3 C5 C6 N3 -177.8(5) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
N3 C6 C7 C2 177.7(5) . . . . ?
C4 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 178.4(7) . . . . ?
N1 C9 C10 N2 3.4(10) . . . . ?
N3 C11 C13 N4 5.2(11) . . . . ?
N2 C8 N1 C9 -0.1(9) . . . . ?
N2 C8 N1 Cu1 178.3(5) . . . . ?
C10 C9 N1 C8 -2.0(9) . . . . ?
C10 C9 N1 Cu1 179.6(6) . . . . ?
N1 C8 N2 C10 2.1(10) . . . . ?
N1 C8 N2 C3 -174.0(6) . . . . ?
C9 C10 N2 C8 -3.3(10) . . . . ?
C9 C10 N2 C3 172.7(7) . . . . ?
C4 C3 N2 C8 -18.6(9) . . . . ?
C5 C3 N2 C8 161.1(6) . . . . ?
C4 C3 N2 C10 166.2(7) . . . . ?
C5 C3 N2 C10 -14.1(10) . . . . ?
N4 C12 N3 C11 1.2(10) . . . . ?
N4 C12 N3 C6 176.7(6) . . . . ?
C13 C11 N3 C12 -3.7(10) . . . . ?
C13 C11 N3 C6 -179.3(7) . . . . ?
C5 C6 N3 C12 25.7(9) . . . . ?
C7 C6 N3 C12 -152.0(6) . . . . ?
C5 C6 N3 C11 -159.6(7) . . . . ?
C7 C6 N3 C11 22.6(10) . . . . ?
C11 C13 N4 C12 -4.5(11) . . . . ?
C11 C13 N4 Cu1 -172.0(7) . . . 2_545 ?
N3 C12 N4 C13 2.0(10) . . . . ?
N3 C12 N4 Cu1 170.4(5) . . . 2_545 ?
Cu1 F1 Ti1 F4 -168.8(12) . . . . ?
Cu1 F1 Ti1 F3 101.1(12) . . . 5 ?
Cu1 F1 Ti1 F3 -78.6(12) . . . . ?
Cu1 F1 Ti1 F2 11.2(12) . . . . ?
C4 C2 C1 O1 -178.7(10) . . . . ?
C7 C2 C1 O1 2.9(15) . . . . ?
C4 C2 C1 O2 -8.3(12) . . . . ?
C7 C2 C1 O2 173.4(7) . . . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_NTU-71
_database_code_depnum_ccdc_archive 'CCDC 2211448'
loop_
_audit_author_name
_audit_author_address
'Jingui Duan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-06 deposited with the CCDC.	2023-04-03 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            'C26 H20 Cu F6 N8 O4 Si'
_chemical_formula_weight         714.13

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

_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'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   16.228(4)
_cell_length_b                   16.228(4)
_cell_length_c                   32.536(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8568(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1793
_cell_measurement_theta_min      2.250
_cell_measurement_theta_max      16.262

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31240
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.402
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3831
_reflns_number_gt                2347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+9.5003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3831
_refine_ls_number_parameters     211
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3715(8) 0.5490(7) 0.1839(4) 0.071(3) Uani 1 1 d . U . . .
H1 H 0.370405 0.603800 0.175546 0.085 Uiso 1 1 calc R U . . .
C2 C 0.3309(8) 0.5205(7) 0.2155(4) 0.078(3) Uani 1 1 d . U . . .
H2 H 0.294798 0.549390 0.232416 0.093 Uiso 1 1 calc R U . . .
C3 C 0.4012(6) 0.4227(7) 0.1866(3) 0.050(2) Uani 1 1 d . U . . .
H3 H 0.422671 0.371194 0.180074 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3306(6) 0.3782(6) 0.2493(3) 0.052(2) Uani 1 1 d . U . . .
C5 C 0.3835(7) 0.3126(6) 0.2570(3) 0.054(2) Uani 1 1 d . U . . .
H5 H 0.432927 0.308895 0.242662 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2883(6) 0.2614(7) 0.3070(3) 0.061(3) Uani 1 1 d . U . . .
H7 H 0.271378 0.220726 0.325323 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2384(8) 0.3293(7) 0.3012(4) 0.068(3) Uani 1 1 d . U . . .
C9 C 0.2591(9) 0.3867(7) 0.2712(4) 0.070(3) Uani 1 1 d . U . . .
H9 H 0.224228 0.431022 0.266015 0.084 Uiso 1 1 calc R U . . .
C10 C 0.1574(9) 0.3389(10) 0.3234(5) 0.094(4) Uani 1 1 d . U . . .
C11 C 0.4122(7) 0.1361(7) 0.3262(3) 0.057(2) Uani 1 1 d . U . . .
H11 H 0.368344 0.133522 0.344510 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5263(8) 0.1070(8) 0.2944(4) 0.078(3) Uani 1 1 d . U . . .
H13 H 0.577175 0.084411 0.287534 0.094 Uiso 1 1 calc R U . . .
C6 C 0.3635(6) 0.2516(7) 0.2864(3) 0.049(2) Uani 1 1 d . U . . .
C12 C 0.4871(9) 0.1652(8) 0.2730(4) 0.082(3) Uani 1 1 d . U . . .
H12 H 0.503587 0.186304 0.247744 0.098 Uiso 1 1 calc R U . . .
Cu1 Cu 0.500000 0.500000 0.12021(4) 0.0452(5) Uani 1 2 d S TU P . .
F1 F 0.5847(5) 0.750000 0.125000 0.063(2) Uani 1 2 d S TU P . .
F2 F 0.4804(4) 0.7416(3) 0.17650(15) 0.0616(16) Uani 1 1 d . U . . .
F3 F 0.4781(3) 0.6452(3) 0.12211(15) 0.0439(13) Uani 1 1 d . U . . .
F4 F 0.3758(5) 0.750000 0.125000 0.075(3) Uani 1 2 d S TU P . .
N1 N 0.4155(5) 0.4891(5) 0.1646(2) 0.0411(17) Uani 1 1 d . U . . .
N2 N 0.3536(6) 0.4357(5) 0.2187(3) 0.056(2) Uani 1 1 d . U . . .
N3 N 0.4173(5) 0.1888(5) 0.2950(3) 0.052(2) Uani 1 1 d . U . . .
N4 N 0.4808(5) 0.0858(5) 0.3276(2) 0.051(2) Uani 1 1 d . U . . .
O1 O 0.1214(7) 0.4041(7) 0.3190(3) 0.131(4) Uani 1 1 d . U . . .
O2 O 0.1382(5) 0.2821(5) 0.3492(3) 0.085(3) Uani 1 1 d . U . . .
H2A H 0.091822 0.293464 0.359935 0.127 Uiso 1 1 d R U . . .
Si1 Si 0.4792(2) 0.750000 0.125000 0.0472(10) Uani 1 2 d S TU 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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.009 -0.001 3788 840 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
C1 C2 1.306(15) . ?
C1 N1 1.360(13) . ?
C1 H1 0.9300 . ?
C2 N2 1.428(14) . ?
C2 H2 0.9300 . ?
C3 N1 1.314(12) . ?
C3 N2 1.316(11) . ?
C3 H3 0.9300 . ?
C4 C9 1.369(15) . ?
C4 C5 1.391(13) . ?
C4 N2 1.416(13) . ?
C5 C6 1.413(14) . ?
C5 H5 0.9300 . ?
C7 C8 1.379(15) . ?
C7 C6 1.404(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(15) . ?
C8 C10 1.507(17) . ?
C9 H9 0.9300 . ?
C10 O1 1.217(15) . ?
C10 O2 1.284(15) . ?
C11 N3 1.329(13) . ?
C11 N4 1.382(13) . ?
C11 H11 0.9300 . ?
C13 C12 1.334(15) . ?
C13 N4 1.353(13) . ?
C13 H13 0.9300 . ?
C6 N3 1.370(13) . ?
C12 N3 1.394(14) . ?
C12 H12 0.9300 . ?
Cu1 N4 1.989(8) 10_544 ?
Cu1 N4 1.989(8) 4_564 ?
Cu1 N1 2.000(7) 11_554 ?
Cu1 N1 2.000(7) . ?
Cu1 F3 2.384(4) 11_554 ?
Cu1 F3 2.384(4) . ?
F1 Si1 1.711(9) . ?
F2 Si1 1.681(5) . ?
F3 Si1 1.703(4) . ?
F4 Si1 1.678(9) . ?
O2 H2A 0.8500 . ?

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
C2 C1 N1 112.0(11) . . ?
C2 C1 H1 124.0 . . ?
N1 C1 H1 124.0 . . ?
C1 C2 N2 105.5(11) . . ?
C1 C2 H2 127.2 . . ?
N2 C2 H2 127.2 . . ?
N1 C3 N2 113.8(9) . . ?
N1 C3 H3 123.1 . . ?
N2 C3 H3 123.1 . . ?
C9 C4 C5 120.5(11) . . ?
C9 C4 N2 121.6(10) . . ?
C5 C4 N2 117.9(9) . . ?
C4 C5 C6 121.1(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C8 C7 C6 122.4(11) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 119.3(11) . . ?
C7 C8 C10 121.9(11) . . ?
C9 C8 C10 118.5(12) . . ?
C4 C9 C8 120.1(11) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O1 C10 O2 125.7(13) . . ?
O1 C10 C8 116.9(14) . . ?
O2 C10 C8 116.7(12) . . ?
N3 C11 N4 110.9(9) . . ?
N3 C11 H11 124.6 . . ?
N4 C11 H11 124.6 . . ?
C12 C13 N4 109.6(11) . . ?
C12 C13 H13 125.2 . . ?
N4 C13 H13 125.2 . . ?
N3 C6 C7 122.7(10) . . ?
N3 C6 C5 120.9(9) . . ?
C7 C6 C5 116.3(10) . . ?
C13 C12 N3 108.4(10) . . ?
C13 C12 H12 125.8 . . ?
N3 C12 H12 125.8 . . ?
N4 Cu1 N4 91.6(5) 10_544 4_564 ?
N4 Cu1 N1 175.7(4) 10_544 11_554 ?
N4 Cu1 N1 90.6(3) 4_564 11_554 ?
N4 Cu1 N1 90.6(3) 10_544 . ?
N4 Cu1 N1 175.7(4) 4_564 . ?
N1 Cu1 N1 87.5(4) 11_554 . ?
N4 Cu1 F3 88.1(3) 10_544 11_554 ?
N4 Cu1 F3 94.0(3) 4_564 11_554 ?
N1 Cu1 F3 88.1(3) 11_554 11_554 ?
N1 Cu1 F3 89.7(3) . 11_554 ?
N4 Cu1 F3 94.0(3) 10_544 . ?
N4 Cu1 F3 88.1(3) 4_564 . ?
N1 Cu1 F3 89.7(3) 11_554 . ?
N1 Cu1 F3 88.1(3) . . ?
F3 Cu1 F3 177.0(2) 11_554 . ?
Si1 F3 Cu1 170.7(3) . . ?
C3 N1 C1 104.1(8) . . ?
C3 N1 Cu1 126.0(7) . . ?
C1 N1 Cu1 129.0(7) . . ?
C3 N2 C4 127.4(9) . . ?
C3 N2 C2 104.4(9) . . ?
C4 N2 C2 128.2(9) . . ?
C11 N3 C6 126.5(9) . . ?
C11 N3 C12 105.4(9) . . ?
C6 N3 C12 128.1(9) . . ?
C13 N4 C11 105.2(9) . . ?
C13 N4 Cu1 130.4(8) . 2_645 ?
C11 N4 Cu1 124.3(7) . 2_645 ?
C10 O2 H2A 109.1 . . ?
F4 Si1 F2 90.6(3) . . ?
F4 Si1 F2 90.6(3) . 5_565 ?
F2 Si1 F2 178.7(5) . 5_565 ?
F4 Si1 F3 89.4(2) . . ?
F2 Si1 F3 88.5(3) . . ?
F2 Si1 F3 91.5(3) 5_565 . ?
F4 Si1 F3 89.4(2) . 5_565 ?
F2 Si1 F3 91.5(3) . 5_565 ?
F2 Si1 F3 88.5(3) 5_565 5_565 ?
F3 Si1 F3 178.8(4) . 5_565 ?
F4 Si1 F1 180.0 . . ?
F2 Si1 F1 89.4(3) . . ?
F2 Si1 F1 89.4(3) 5_565 . ?
F3 Si1 F1 90.6(2) . . ?
F3 Si1 F1 90.6(2) 5_565 . ?

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
N1 C1 C2 N2 3.4(15) . . . . ?
C9 C4 C5 C6 2.5(18) . . . . ?
N2 C4 C5 C6 -178.3(9) . . . . ?
C6 C7 C8 C9 5.9(18) . . . . ?
C6 C7 C8 C10 179.7(12) . . . . ?
C5 C4 C9 C8 -0.6(18) . . . . ?
N2 C4 C9 C8 -179.7(10) . . . . ?
C7 C8 C9 C4 -3.6(19) . . . . ?
C10 C8 C9 C4 -177.5(12) . . . . ?
C7 C8 C10 O1 173.7(14) . . . . ?
C9 C8 C10 O1 -13(2) . . . . ?
C7 C8 C10 O2 2(2) . . . . ?
C9 C8 C10 O2 176.0(12) . . . . ?
C8 C7 C6 N3 173.2(11) . . . . ?
C8 C7 C6 C5 -3.9(16) . . . . ?
C4 C5 C6 N3 -177.5(10) . . . . ?
C4 C5 C6 C7 -0.3(15) . . . . ?
N4 C13 C12 N3 5.9(16) . . . . ?
N2 C3 N1 C1 -1.6(12) . . . . ?
N2 C3 N1 Cu1 168.0(7) . . . . ?
C2 C1 N1 C3 -1.3(14) . . . . ?
C2 C1 N1 Cu1 -170.5(8) . . . . ?
N1 C3 N2 C4 -176.4(10) . . . . ?
N1 C3 N2 C2 3.6(12) . . . . ?
C9 C4 N2 C3 -154.1(12) . . . . ?
C5 C4 N2 C3 26.8(17) . . . . ?
C9 C4 N2 C2 25.9(18) . . . . ?
C5 C4 N2 C2 -153.3(12) . . . . ?
C1 C2 N2 C3 -4.1(14) . . . . ?
C1 C2 N2 C4 175.9(11) . . . . ?
N4 C11 N3 C6 -174.6(9) . . . . ?
N4 C11 N3 C12 6.8(13) . . . . ?
C7 C6 N3 C11 -8.8(17) . . . . ?
C5 C6 N3 C11 168.2(10) . . . . ?
C7 C6 N3 C12 169.6(11) . . . . ?
C5 C6 N3 C12 -13.5(17) . . . . ?
C13 C12 N3 C11 -7.7(14) . . . . ?
C13 C12 N3 C6 173.6(11) . . . . ?
C12 C13 N4 C11 -1.8(14) . . . . ?
C12 C13 N4 Cu1 176.5(9) . . . 2_645 ?
N3 C11 N4 C13 -3.3(13) . . . . ?
N3 C11 N4 Cu1 178.3(6) . . . 2_645 ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.079



