# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_14cuq1
_database_code_depnum_ccdc_archive 'CCDC 2060391'
loop_
_audit_author_name
_audit_author_address
'Mahesha '
;University of Mysore
India
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H27 Cu2 F6 N2 O6'
_chemical_formula_sum            'C45 H27 Cu2 F6 N2 O6'
_chemical_formula_weight         932.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.155(2)
_cell_length_b                   10.243(16)
_cell_length_c                   14.822(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.922(15)
_cell_angle_gamma                90
_cell_volume                     1949(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.864
_cell_measurement_theta_min      3.286
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11192
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.864
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2263
_reflns_number_total             4479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C10(0.75) H10(0.75) C9(0.75) H9(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C12(H12), C21(H21), C16(H16), C20(H20), C7(H7), C19(H19),
 C6(H6), C15(H15), C17(H17), C10(H10), C11(H11), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.09175(5) 0.42162(7) 0.99310(5) 0.0557(3) Uani 1 1 d . . . . .
O3 O -0.0295(3) 0.3626(4) 1.0062(3) 0.0565(10) Uani 1 1 d . . . . .
O2 O 0.0155(3) 0.4161(4) 0.8494(3) 0.0589(10) Uani 1 1 d . . . . .
O1 O 0.2174(3) 0.4752(6) 0.9850(4) 0.0782(13) Uani 1 1 d . . . . .
N1 N 0.1657(4) 0.3610(5) 1.1323(4) 0.0689(16) Uani 1 1 d . . . . .
C4 C 0.0509(5) 0.4310(6) 0.7875(5) 0.0588(15) Uani 1 1 d . . . . .
C5 C -0.0237(6) 0.4118(6) 0.6826(5) 0.0694(18) Uani 1 1 d . . . . .
C22 C -0.0053(5) 0.3040(6) 1.0930(4) 0.0601(15) Uani 1 1 d . . . . .
C13 C -0.2040(7) 0.4121(6) 0.5622(5) 0.078(2) Uani 1 1 d . . . . .
C23 C 0.0995(6) 0.3012(6) 1.1619(4) 0.0626(17) Uani 1 1 d . . . . .
C14 C -0.1291(6) 0.4307(6) 0.6591(5) 0.0703(19) Uani 1 1 d . . . . .
H14 H -0.149517 0.455792 0.708515 0.084 Uiso 1 1 calc R U . . .
F2 F 0.3519(6) 0.6431(8) 0.9471(8) 0.183(3) Uani 1 1 d . . . . .
F3 F 0.4060(4) 0.4696(11) 1.0014(6) 0.177(4) Uani 1 1 d . . . . .
C3 C 0.1541(5) 0.4657(8) 0.8101(6) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.173819 0.476268 0.758119 0.093 Uiso 1 1 calc R U . . .
C12 C -0.3096(7) 0.4315(7) 0.5374(7) 0.097(3) Uani 1 1 d . . . . .
H12 H -0.331739 0.458269 0.585239 0.117 Uiso 1 1 calc R U . . .
C21 C -0.0764(7) 0.2446(7) 1.1199(6) 0.079(2) Uani 1 1 d . . . . .
H21 H -0.146380 0.243883 1.075463 0.095 Uiso 1 1 calc R U . . .
F1 F 0.3605(5) 0.5007(13) 0.8541(6) 0.214(5) Uani 1 1 d . . . . .
C16 C 0.3039(7) 0.2992(9) 1.2858(6) 0.095(3) Uani 1 1 d . . . . .
H16 H 0.374676 0.298898 1.327591 0.114 Uiso 1 1 calc R U . . .
C20 C -0.0463(10) 0.1868(9) 1.2104(7) 0.111(3) Uani 1 1 d . . . . .
H20 H -0.097019 0.148591 1.226313 0.133 Uiso 1 1 calc R U . . .
C7 C -0.0646(10) 0.3612(11) 0.5131(6) 0.113(3) Uani 1 1 d . . . . .
H7 H -0.041578 0.339398 0.464764 0.136 Uiso 1 1 calc R U . . .
C19 C 0.0540(10) 0.1824(9) 1.2783(6) 0.108(3) Uani 1 1 d . . . . .
H19 H 0.071869 0.142289 1.339629 0.130 Uiso 1 1 calc R U . . .
C6 C 0.0028(8) 0.3803(9) 0.6065(6) 0.096(3) Uani 1 1 d . . . . .
H6 H 0.073247 0.371533 0.621516 0.115 Uiso 1 1 calc R U . . .
C15 C 0.2662(6) 0.3620(8) 1.1895(6) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.312283 0.402291 1.168433 0.113 Uiso 1 1 calc R U . . .
C2 C 0.2272(5) 0.4846(8) 0.9051(6) 0.0747(19) Uani 1 1 d . . . . .
C18 C 0.1296(8) 0.2386(8) 1.2549(5) 0.092(3) Uani 1 1 d . . . . .
C1 C 0.3331(6) 0.5259(11) 0.9202(7) 0.094(3) Uani 1 1 d . . . . .
C8 C -0.1720(9) 0.3747(8) 0.4881(6) 0.098(3) Uani 1 1 d . . . . .
C17 C 0.2367(10) 0.2421(9) 1.3138(6) 0.115(4) Uani 1 1 d . . . . .
H17 H 0.262234 0.202243 1.375893 0.139 Uiso 1 1 calc R U . . .
C10 C -0.3504(11) 0.3723(11) 0.3691(8) 0.090(4) Uani 0.75 1 d . . P . .
H10 H -0.399519 0.357092 0.304384 0.108 Uiso 0.75 1 calc R U P . .
C11 C -0.3825(8) 0.4095(8) 0.4377(9) 0.120(5) Uani 1 1 d . . . . .
H11 H -0.453232 0.421161 0.420166 0.145 Uiso 1 1 calc R U . . .
C9 C -0.2532(13) 0.3569(10) 0.3900(7) 0.108(5) Uani 0.75 1 d . . P . .
H9 H -0.234569 0.333082 0.339132 0.130 Uiso 0.75 1 calc R 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
Cu1 O3 1.905(4) . ?
Cu1 O3 2.381(5) 3_567 ?
Cu1 O2 1.941(4) . ?
Cu1 O1 1.913(5) . ?
Cu1 N1 1.980(5) . ?
O3 C22 1.327(7) . ?
O2 C4 1.227(8) . ?
O1 C2 1.252(9) . ?
N1 C23 1.339(9) . ?
N1 C15 1.314(9) . ?
C4 C5 1.479(9) . ?
C4 C3 1.400(9) . ?
C5 C14 1.396(10) . ?
C5 C6 1.368(11) . ?
C22 C23 1.402(9) . ?
C22 C21 1.372(10) . ?
C13 C14 1.392(9) . ?
C13 C12 1.394(12) . ?
C13 C8 1.406(13) . ?
C23 C18 1.413(9) . ?
C14 H14 0.9300 . ?
F2 C1 1.258(12) . ?
F3 C1 1.341(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.364(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.419(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.361(11) . ?
F1 C1 1.223(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.447(12) . ?
C16 C17 1.323(14) . ?
C20 H20 0.9300 . ?
C20 C19 1.352(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.323(11) . ?
C7 C8 1.412(14) . ?
C19 H19 0.9300 . ?
C19 C18 1.383(14) . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C2 C1 1.481(10) . ?
C18 C17 1.395(14) . ?
C8 C9 1.435(12) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.333(18) . ?
C10 C9 1.287(18) . ?
C11 H11 0.9300 . ?
C9 H9 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
O3 Cu1 O3 86.72(17) . 3_567 ?
O3 Cu1 O2 89.67(17) . . ?
O3 Cu1 O1 177.3(2) . . ?
O3 Cu1 N1 84.1(2) . . ?
O2 Cu1 O3 89.79(15) . 3_567 ?
O2 Cu1 N1 160.1(2) . . ?
O1 Cu1 O3 95.1(2) . 3_567 ?
O1 Cu1 O2 92.4(2) . . ?
O1 Cu1 N1 93.4(2) . . ?
N1 Cu1 O3 108.68(18) . 3_567 ?
Cu1 O3 Cu1 93.28(17) . 3_567 ?
C22 O3 Cu1 111.5(4) . . ?
C22 O3 Cu1 111.1(4) . 3_567 ?
C4 O2 Cu1 127.2(4) . . ?
C2 O1 Cu1 123.9(4) . . ?
C23 N1 Cu1 110.4(4) . . ?
C15 N1 Cu1 128.5(6) . . ?
C15 N1 C23 120.7(7) . . ?
O2 C4 C5 115.8(6) . . ?
O2 C4 C3 124.5(6) . . ?
C3 C4 C5 119.7(6) . . ?
C14 C5 C4 117.3(7) . . ?
C6 C5 C4 125.2(8) . . ?
C6 C5 C14 117.5(7) . . ?
O3 C22 C23 118.5(6) . . ?
O3 C22 C21 124.1(6) . . ?
C21 C22 C23 117.4(6) . . ?
C14 C13 C12 121.2(9) . . ?
C14 C13 C8 119.1(9) . . ?
C12 C13 C8 119.6(8) . . ?
N1 C23 C22 115.1(5) . . ?
N1 C23 C18 124.1(7) . . ?
C22 C23 C18 120.8(8) . . ?
C5 C14 H14 119.7 . . ?
C13 C14 C5 120.5(8) . . ?
C13 C14 H14 119.7 . . ?
C4 C3 H3 118.5 . . ?
C2 C3 C4 122.9(7) . . ?
C2 C3 H3 118.5 . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C11 118.8(11) . . ?
C11 C12 H12 120.6 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.1(8) . . ?
C20 C21 H21 119.4 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(8) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 C21 122.8(9) . . ?
C19 C20 H20 118.6 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(10) . . ?
C8 C7 H7 120.6 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.8(8) . . ?
C18 C19 H19 120.6 . . ?
C5 C6 H6 117.6 . . ?
C7 C6 C5 124.8(10) . . ?
C7 C6 H6 117.6 . . ?
N1 C15 C16 118.8(10) . . ?
N1 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
O1 C2 C3 128.8(7) . . ?
O1 C2 C1 112.8(7) . . ?
C3 C2 C1 118.3(8) . . ?
C19 C18 C23 119.1(8) . . ?
C19 C18 C17 127.3(9) . . ?
C17 C18 C23 113.6(10) . . ?
F2 C1 F3 98.4(9) . . ?
F2 C1 C2 112.7(8) . . ?
F3 C1 C2 111.1(9) . . ?
F1 C1 F2 111.0(11) . . ?
F1 C1 F3 104.2(9) . . ?
F1 C1 C2 117.5(7) . . ?
C13 C8 C7 119.2(8) . . ?
C13 C8 C9 116.2(12) . . ?
C7 C8 C9 124.5(11) . . ?
C16 C17 C18 123.4(9) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(11) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(11) . . ?
C10 C11 H11 119.8 . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(13) . . ?
C10 C9 H9 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C22 C23 3.9(7) . . . . ?
Cu1 O3 C22 C23 -98.7(6) 3_567 . . . ?
Cu1 O3 C22 C21 -175.6(6) . . . . ?
Cu1 O3 C22 C21 81.8(7) 3_567 . . . ?
Cu1 O2 C4 C5 175.5(4) . . . . ?
Cu1 O2 C4 C3 -5.3(9) . . . . ?
Cu1 O1 C2 C3 3.1(12) . . . . ?
Cu1 O1 C2 C1 -179.0(6) . . . . ?
Cu1 N1 C23 C22 -4.8(7) . . . . ?
Cu1 N1 C23 C18 175.1(5) . . . . ?
Cu1 N1 C15 C16 -173.2(5) . . . . ?
O3 C22 C23 N1 0.8(9) . . . . ?
O3 C22 C23 C18 -179.2(6) . . . . ?
O3 C22 C21 C20 -179.7(7) . . . . ?
O2 C4 C5 C14 24.9(8) . . . . ?
O2 C4 C5 C6 -156.8(7) . . . . ?
O2 C4 C3 C2 1.0(12) . . . . ?
O1 C2 C1 F2 -70.5(12) . . . . ?
O1 C2 C1 F3 38.8(11) . . . . ?
O1 C2 C1 F1 158.5(11) . . . . ?
N1 C23 C18 C19 178.6(8) . . . . ?
N1 C23 C18 C17 -1.3(10) . . . . ?
C4 C5 C14 C13 -178.9(5) . . . . ?
C4 C5 C6 C7 178.9(8) . . . . ?
C4 C3 C2 O1 0.1(14) . . . . ?
C4 C3 C2 C1 -177.7(8) . . . . ?
C5 C4 C3 C2 -179.8(7) . . . . ?
C22 C23 C18 C19 -1.4(11) . . . . ?
C22 C23 C18 C17 178.7(7) . . . . ?
C22 C21 C20 C19 -0.9(14) . . . . ?
C13 C12 C11 C10 -0.7(12) . . . . ?
C13 C8 C9 C10 -0.7(14) . . . . ?
C23 N1 C15 C16 -1.1(10) . . . . ?
C23 C22 C21 C20 0.8(11) . . . . ?
C23 C18 C17 C16 0.4(13) . . . . ?
C14 C5 C6 C7 -2.8(13) . . . . ?
C14 C13 C12 C11 -179.2(6) . . . . ?
C14 C13 C8 C7 -2.1(11) . . . . ?
C14 C13 C8 C9 179.8(7) . . . . ?
C3 C4 C5 C14 -154.4(6) . . . . ?
C3 C4 C5 C6 23.9(11) . . . . ?
C3 C2 C1 F2 107.6(10) . . . . ?
C3 C2 C1 F3 -143.0(9) . . . . ?
C3 C2 C1 F1 -23.3(16) . . . . ?
C12 C13 C14 C5 -179.5(6) . . . . ?
C12 C13 C8 C7 177.1(8) . . . . ?
C12 C13 C8 C9 -1.0(11) . . . . ?
C21 C22 C23 N1 -179.7(6) . . . . ?
C21 C22 C23 C18 0.3(10) . . . . ?
C21 C20 C19 C18 -0.2(15) . . . . ?
C20 C19 C18 C23 1.3(13) . . . . ?
C20 C19 C18 C17 -178.8(8) . . . . ?
C7 C8 C9 C10 -178.6(10) . . . . ?
C19 C18 C17 C16 -179.5(10) . . . . ?
C6 C5 C14 C13 2.7(10) . . . . ?
C6 C7 C8 C13 2.1(14) . . . . ?
C6 C7 C8 C9 180.0(9) . . . . ?
C15 N1 C23 C22 -178.3(6) . . . . ?
C15 N1 C23 C18 1.7(10) . . . . ?
C15 C16 C17 C18 0.1(14) . . . . ?
C8 C13 C14 C5 -0.3(9) . . . . ?
C8 C13 C12 C11 1.6(10) . . . . ?
C8 C7 C6 C5 0.4(15) . . . . ?
C17 C16 C15 N1 0.3(12) . . . . ?
C11 C10 C9 C8 1.7(17) . . . . ?
C9 C10 C11 C12 -1.0(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2060389'
loop_
_audit_author_name
_audit_author_address
'Mahesha '
;University of Mysore
India
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cu F6 O5 S'
_chemical_formula_sum            'C30 H22 Cu F6 O5 S'
_chemical_formula_weight         672.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3115(12)
_cell_length_b                   12.3766(18)
_cell_length_c                   14.844(2)
_cell_angle_alpha                68.362(5)
_cell_angle_beta                 86.264(6)
_cell_angle_gamma                81.552(6)
_cell_volume                     1403.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      3.241
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8154
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4421
_reflns_number_total             6274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C24(H24), C25(H25), C21(H21), C28(H28), C3(H3), C14(H14),
 C10(H10), C27(H27), C12(H12), C26(H26), C7(H7), C6(H6), C11(H11), C13(H13)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64318(5) 0.23349(4) 0.21385(3) 0.02445(15) Uani 1 1 d . . . . .
S1 S 0.31785(11) 0.34005(8) 0.08447(7) 0.0299(2) Uani 1 1 d . . . . .
F3 F 0.9406(3) 0.3106(2) -0.06691(19) 0.0560(8) Uani 1 1 d . . . . .
O3 O 0.7464(3) 0.3477(2) 0.24286(19) 0.0287(6) Uani 1 1 d . . . . .
F2 F 1.0950(3) 0.1653(3) 0.0299(2) 0.0619(8) Uani 1 1 d . . . . .
F5 F 0.9601(3) 0.3992(2) 0.3653(2) 0.0604(8) Uani 1 1 d . . . . .
F1 F 0.9501(3) 0.1407(2) -0.07396(19) 0.0494(7) Uani 1 1 d . . . . .
O2 O 0.5638(3) 0.0973(2) 0.20557(19) 0.0300(6) Uani 1 1 d . . . . .
F6 F 0.7534(4) 0.5164(2) 0.3838(2) 0.0704(9) Uani 1 1 d . . . . .
O4 O 0.4997(3) 0.2064(2) 0.32617(18) 0.0273(6) Uani 1 1 d . . . . .
O1 O 0.8029(3) 0.2412(2) 0.11103(18) 0.0262(6) Uani 1 1 d . . . . .
O5 O 0.4607(3) 0.3748(2) 0.12008(19) 0.0340(7) Uani 1 1 d . . . . .
F4 F 0.8506(3) 0.5392(2) 0.24207(19) 0.0560(7) Uani 1 1 d . . . . .
C19 C 0.3764(4) 0.2090(3) 0.4716(3) 0.0242(8) Uani 1 1 d . . . . .
C16 C 0.7092(4) 0.3744(3) 0.3164(3) 0.0282(9) Uani 1 1 d . . . . .
C20 C 0.3223(4) 0.2702(3) 0.5340(3) 0.0310(9) Uani 1 1 d . . . . .
H20 H 0.358950 0.341274 0.524117 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4929(4) 0.2513(3) 0.3899(3) 0.0241(8) Uani 1 1 d . . . . .
C22 C 0.1567(4) 0.1196(3) 0.6249(3) 0.0299(9) Uani 1 1 d . . . . .
C4 C 0.6130(4) 0.0429(3) 0.1497(3) 0.0285(9) Uani 1 1 d . . . . .
C30 C 0.1579(5) 0.3413(4) 0.1692(3) 0.0469(12) Uani 1 1 d . . . . .
H30A H 0.189170 0.284074 0.231696 0.070 Uiso 1 1 calc R U . . .
H30B H 0.061873 0.322828 0.148541 0.070 Uiso 1 1 calc R U . . .
H30C H 0.136137 0.417678 0.173412 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5936(4) 0.3358(3) 0.3885(3) 0.0281(8) Uani 1 1 d . . . . .
H17 H 0.581274 0.366052 0.437651 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2080(4) 0.0575(3) 0.5625(3) 0.0257(8) Uani 1 1 d . . . . .
C29 C 0.2399(4) 0.4653(3) -0.0152(3) 0.0362(10) Uani 1 1 d . . . . .
H29A H 0.212412 0.530894 0.005167 0.054 Uiso 1 1 calc R U . . .
H29B H 0.144410 0.449662 -0.038878 0.054 Uiso 1 1 calc R U . . .
H29C H 0.320718 0.482987 -0.065959 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3182(4) 0.1052(3) 0.4855(3) 0.0252(8) Uani 1 1 d . . . . .
H24 H 0.351814 0.065602 0.443653 0.030 Uiso 1 1 calc R U . . .
C25 C 0.0463(5) 0.0719(3) 0.7020(3) 0.0372(10) Uani 1 1 d . . . . .
H25 H 0.012815 0.110592 0.744505 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2162(5) 0.2257(3) 0.6091(3) 0.0350(9) Uani 1 1 d . . . . .
H21 H 0.183244 0.266530 0.650068 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1486(4) -0.0490(3) 0.5771(3) 0.0310(9) Uani 1 1 d . . . . .
H28 H 0.182295 -0.090019 0.536294 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7326(4) 0.0799(3) 0.0761(3) 0.0313(9) Uani 1 1 d . . . . .
H3 H 0.755946 0.039498 0.033972 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8170(5) 0.4594(4) 0.3273(3) 0.0416(11) Uani 1 1 d . . . . .
C14 C 0.2904(5) -0.2660(3) 0.3529(3) 0.0425(11) Uani 1 1 d . . . . .
H14 H 0.267186 -0.225620 0.395036 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4481(4) -0.1113(3) 0.2474(3) 0.0325(9) Uani 1 1 d . . . . .
H10 H 0.424022 -0.069431 0.288367 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4233(5) -0.2818(3) 0.2066(3) 0.0360(10) Uani 1 1 d . . . . .
C1 C 0.9491(5) 0.1966(3) -0.0125(3) 0.0365(10) Uani 1 1 d . . . . .
C2 C 0.8149(4) 0.1719(3) 0.0643(3) 0.0291(9) Uani 1 1 d . . . . .
C27 C 0.0404(4) -0.0919(3) 0.6519(3) 0.0365(10) Uani 1 1 d . . . . .
H27 H 0.001169 -0.161924 0.661334 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2693(5) -0.4334(4) 0.3095(4) 0.0492(13) Uani 1 1 d . . . . .
H12 H 0.229097 -0.504169 0.323435 0.059 Uiso 1 1 calc R U . . .
C26 C -0.0108(5) -0.0309(4) 0.7138(3) 0.0418(12) Uani 1 1 d . . . . .
H26 H -0.084653 -0.060622 0.763557 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5436(4) -0.0676(3) 0.1662(3) 0.0300(9) Uani 1 1 d . . . . .
C9 C 0.3851(4) -0.2206(3) 0.2699(3) 0.0325(9) Uani 1 1 d . . . . .
C7 C 0.5189(5) -0.2353(4) 0.1225(4) 0.0465(11) Uani 1 1 d . . . . .
H7 H 0.542702 -0.275668 0.080351 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5767(5) -0.1307(3) 0.1029(3) 0.0399(10) Uani 1 1 d . . . . .
H6 H 0.638754 -0.100521 0.047131 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3623(5) -0.3927(3) 0.2299(4) 0.0486(12) Uani 1 1 d . . . . .
H11 H 0.387532 -0.435803 0.189890 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2314(5) -0.3708(4) 0.3724(4) 0.0495(13) Uani 1 1 d . . . . .
H13 H 0.166514 -0.400395 0.427002 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.942(3) . ?
Cu1 O2 1.944(3) . ?
Cu1 O4 1.939(2) . ?
Cu1 O1 1.941(2) . ?
Cu1 O5 2.236(2) . ?
S1 O5 1.508(3) . ?
S1 C30 1.772(4) . ?
S1 C29 1.775(3) . ?
F3 C1 1.336(4) . ?
O3 C16 1.261(5) . ?
F2 C1 1.340(5) . ?
F5 C15 1.343(5) . ?
F1 C1 1.333(5) . ?
O2 C4 1.262(5) . ?
F6 C15 1.323(5) . ?
O4 C18 1.257(4) . ?
O1 C2 1.277(5) . ?
F4 C15 1.329(5) . ?
C19 C20 1.414(5) . ?
C19 C18 1.486(5) . ?
C19 C24 1.379(5) . ?
C16 C17 1.385(5) . ?
C16 C15 1.535(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(5) . ?
C18 C17 1.425(5) . ?
C22 C23 1.418(6) . ?
C22 C25 1.422(5) . ?
C22 C21 1.404(5) . ?
C4 C3 1.419(5) . ?
C4 C5 1.494(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17 0.9300 . ?
C23 C24 1.422(5) . ?
C23 C28 1.412(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.371(6) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.377(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.365(5) . ?
C14 H14 0.9300 . ?
C14 C9 1.395(6) . ?
C14 C13 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C5 1.376(5) . ?
C10 C9 1.439(5) . ?
C8 C9 1.405(6) . ?
C8 C7 1.413(6) . ?
C8 C11 1.446(5) . ?
C1 C2 1.522(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.401(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.343(7) . ?
C12 C13 1.412(7) . ?
C26 H26 0.9300 . ?
C5 C6 1.418(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.370(5) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13 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
O3 Cu1 O2 169.01(10) . . ?
O3 Cu1 O5 91.21(10) . . ?
O2 Cu1 O5 99.44(10) . . ?
O4 Cu1 O3 92.93(11) . . ?
O4 Cu1 O2 84.06(11) . . ?
O4 Cu1 O1 172.55(10) . . ?
O4 Cu1 O5 91.84(10) . . ?
O1 Cu1 O3 88.84(11) . . ?
O1 Cu1 O2 92.85(11) . . ?
O1 Cu1 O5 95.36(10) . . ?
O5 S1 C30 105.92(19) . . ?
O5 S1 C29 105.71(16) . . ?
C30 S1 C29 99.07(19) . . ?
C16 O3 Cu1 122.7(2) . . ?
C4 O2 Cu1 127.9(2) . . ?
C18 O4 Cu1 128.3(2) . . ?
C2 O1 Cu1 122.5(2) . . ?
S1 O5 Cu1 118.61(14) . . ?
C20 C19 C18 123.3(3) . . ?
C24 C19 C20 119.2(3) . . ?
C24 C19 C18 117.5(3) . . ?
O3 C16 C17 130.3(3) . . ?
O3 C16 C15 112.7(3) . . ?
C17 C16 C15 117.0(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
O4 C18 C19 116.6(3) . . ?
O4 C18 C17 123.3(3) . . ?
C17 C18 C19 120.0(4) . . ?
C23 C22 C25 118.6(4) . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 C25 122.1(4) . . ?
O2 C4 C3 123.3(3) . . ?
O2 C4 C5 116.9(3) . . ?
C3 C4 C5 119.8(4) . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 C18 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C22 C23 C24 118.6(3) . . ?
C28 C23 C22 120.0(3) . . ?
C28 C23 C24 121.4(4) . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C24 C23 121.3(4) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C22 C25 H25 119.9 . . ?
C26 C25 C22 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.7(4) . . ?
C27 C28 H28 120.1 . . ?
C4 C3 H3 118.5 . . ?
C2 C3 C4 123.0(4) . . ?
C2 C3 H3 118.5 . . ?
F5 C15 C16 109.2(3) . . ?
F6 C15 F5 107.6(4) . . ?
F6 C15 F4 107.4(3) . . ?
F6 C15 C16 114.0(3) . . ?
F4 C15 F5 106.6(3) . . ?
F4 C15 C16 111.7(4) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C9 119.9(5) . . ?
C5 C10 H10 119.4 . . ?
C5 C10 C9 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 C11 118.3(4) . . ?
C7 C8 C11 121.4(4) . . ?
F3 C1 F2 106.5(3) . . ?
F3 C1 C2 112.1(3) . . ?
F2 C1 C2 110.0(3) . . ?
F1 C1 F3 106.2(3) . . ?
F1 C1 F2 107.0(3) . . ?
F1 C1 C2 114.6(3) . . ?
O1 C2 C3 130.2(4) . . ?
O1 C2 C1 112.0(3) . . ?
C3 C2 C1 117.7(4) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C10 C5 C4 118.6(4) . . ?
C10 C5 C6 119.1(4) . . ?
C6 C5 C4 122.3(3) . . ?
C14 C9 C10 121.2(4) . . ?
C14 C9 C8 120.6(4) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C8 C11 H11 120.1 . . ?
C12 C11 C8 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C16 C17 -1.5(5) . . . . ?
Cu1 O3 C16 C15 175.6(2) . . . . ?
Cu1 O2 C4 C3 -4.7(5) . . . . ?
Cu1 O2 C4 C5 173.1(2) . . . . ?
Cu1 O4 C18 C19 -176.6(2) . . . . ?
Cu1 O4 C18 C17 1.3(5) . . . . ?
Cu1 O1 C2 C3 -3.3(5) . . . . ?
Cu1 O1 C2 C1 179.8(2) . . . . ?
F3 C1 C2 O1 -48.4(5) . . . . ?
F3 C1 C2 C3 134.3(4) . . . . ?
O3 C16 C17 C18 0.9(6) . . . . ?
O3 C16 C15 F5 -79.1(4) . . . . ?
O3 C16 C15 F6 160.5(3) . . . . ?
O3 C16 C15 F4 38.6(5) . . . . ?
F2 C1 C2 O1 70.0(4) . . . . ?
F2 C1 C2 C3 -107.3(4) . . . . ?
F1 C1 C2 O1 -169.5(3) . . . . ?
F1 C1 C2 C3 13.3(5) . . . . ?
O2 C4 C3 C2 5.6(6) . . . . ?
O2 C4 C5 C10 -8.2(5) . . . . ?
O2 C4 C5 C6 173.8(3) . . . . ?
O4 C18 C17 C16 -0.7(5) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C19 C18 C17 C16 177.1(3) . . . . ?
C20 C19 C18 O4 -162.6(3) . . . . ?
C20 C19 C18 C17 19.5(5) . . . . ?
C20 C19 C24 C23 -1.4(5) . . . . ?
C18 C19 C20 C21 -179.1(3) . . . . ?
C18 C19 C24 C23 179.2(3) . . . . ?
C22 C23 C24 C19 0.7(5) . . . . ?
C22 C23 C28 C27 0.2(5) . . . . ?
C22 C25 C26 C27 1.3(6) . . . . ?
C4 C3 C2 O1 -1.3(6) . . . . ?
C4 C3 C2 C1 175.4(3) . . . . ?
C4 C5 C6 C7 176.3(4) . . . . ?
C30 S1 O5 Cu1 93.9(2) . . . . ?
C17 C16 C15 F5 98.4(4) . . . . ?
C17 C16 C15 F6 -21.9(5) . . . . ?
C17 C16 C15 F4 -143.9(3) . . . . ?
C23 C22 C25 C26 -1.2(5) . . . . ?
C23 C22 C21 C20 0.3(5) . . . . ?
C23 C28 C27 C26 -0.1(5) . . . . ?
C29 S1 O5 Cu1 -161.62(18) . . . . ?
C24 C19 C20 C21 1.6(5) . . . . ?
C24 C19 C18 O4 16.8(4) . . . . ?
C24 C19 C18 C17 -161.2(3) . . . . ?
C24 C23 C28 C27 -179.3(3) . . . . ?
C25 C22 C23 C24 180.0(3) . . . . ?
C25 C22 C23 C28 0.5(5) . . . . ?
C25 C22 C21 C20 -179.8(3) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C21 C22 C23 C28 -179.6(3) . . . . ?
C21 C22 C25 C26 178.9(3) . . . . ?
C28 C23 C24 C19 -179.8(3) . . . . ?
C28 C27 C26 C25 -0.6(6) . . . . ?
C3 C4 C5 C10 169.7(3) . . . . ?
C3 C4 C5 C6 -8.3(5) . . . . ?
C15 C16 C17 C18 -176.1(3) . . . . ?
C10 C5 C6 C7 -1.7(6) . . . . ?
C8 C7 C6 C5 0.5(6) . . . . ?
C5 C4 C3 C2 -172.2(3) . . . . ?
C5 C10 C9 C14 179.0(3) . . . . ?
C5 C10 C9 C8 -0.1(5) . . . . ?
C9 C14 C13 C12 1.3(6) . . . . ?
C9 C10 C5 C4 -176.6(3) . . . . ?
C9 C10 C5 C6 1.4(5) . . . . ?
C9 C8 C7 C6 0.8(6) . . . . ?
C9 C8 C11 C12 1.2(6) . . . . ?
C7 C8 C9 C14 179.9(4) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C7 C8 C11 C12 -178.8(4) . . . . ?
C11 C8 C9 C14 -0.2(5) . . . . ?
C11 C8 C9 C10 179.0(3) . . . . ?
C11 C8 C7 C6 -179.2(4) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C13 C14 C9 C10 179.8(3) . . . . ?
C13 C14 C9 C8 -1.1(6) . . . . ?
C13 C12 C11 C8 -1.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2060390'
loop_
_audit_author_name
_audit_author_address
Mahesha
;University of Mysore
India
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H14 Cu F3 N O3, C2 H4 O2'
_chemical_formula_sum            'C25 H18 Cu F3 N O5'
_chemical_formula_weight         532.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.688(2)
_cell_length_b                   15.619(3)
_cell_length_c                   12.799(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.847(8)
_cell_angle_gamma                90
_cell_volume                     2224.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      3.098
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12603
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4018
_reflns_number_total             5029
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+2.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C3(H3), C14(H14), C13(H13), C11(H11), C9(H9), C8(H8),
 C19(H19), C16(H16), C21(H21), C10(H10), C17(H17), C20(H20)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42645(3) 0.60647(2) 0.37992(3) 0.03627(12) Uani 1 1 d . . . . .
O3 O 0.54896(17) 0.53332(12) 0.36001(18) 0.0426(5) Uani 1 1 d . . . . .
O2 O 0.32201(17) 0.51319(12) 0.38335(18) 0.0421(5) Uani 1 1 d . . . . .
O1 O 0.30776(18) 0.68322(12) 0.40070(19) 0.0447(5) Uani 1 1 d . . . . .
N1 N 0.5168(2) 0.71055(15) 0.37370(19) 0.0356(5) Uani 1 1 d . . . . .
O4 O 0.0832(3) 0.6411(2) 0.3655(2) 0.0659(8) Uani 1 1 d . . . . .
F2 F 0.7477(2) 0.4376(2) 0.3859(3) 0.1113(11) Uani 1 1 d . . . . .
F1 F 0.6473(2) 0.32876(15) 0.3280(3) 0.1024(10) Uani 1 1 d . . . . .
F3 F 0.6406(3) 0.4337(2) 0.2234(2) 0.1182(12) Uani 1 1 d . . . . .
C5 C 0.2435(2) 0.37618(17) 0.3872(2) 0.0335(6) Uani 1 1 d . . . . .
C2 C 0.5381(2) 0.45233(18) 0.3510(2) 0.0379(6) Uani 1 1 d . . . . .
C6 C 0.2480(2) 0.28932(17) 0.3745(2) 0.0354(6) Uani 1 1 d . . . . .
H6 H 0.312150 0.265267 0.356271 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3401(2) 0.43427(17) 0.3768(2) 0.0345(6) Uani 1 1 d . . . . .
C23 C 0.4535(3) 0.78140(18) 0.3850(2) 0.0364(6) Uani 1 1 d . . . . .
C15 C 0.6225(3) 0.7199(2) 0.3573(3) 0.0451(7) Uani 1 1 d . . . . .
H15 H 0.665273 0.671476 0.349160 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0588(3) 0.27284(19) 0.4160(2) 0.0406(6) Uani 1 1 d . . . . .
C7 C 0.1566(2) 0.23581(17) 0.3887(2) 0.0359(6) Uani 1 1 d . . . . .
C3 C 0.4475(3) 0.40117(18) 0.3611(3) 0.0410(6) Uani 1 1 d . . . . .
H3 H 0.456085 0.342132 0.357693 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1449(3) 0.41268(19) 0.4139(3) 0.0426(7) Uani 1 1 d . . . . .
H14 H 0.141239 0.471693 0.422089 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0558(3) 0.3627(2) 0.4277(3) 0.0463(7) Uani 1 1 d . . . . .
H13 H -0.008131 0.387870 0.445031 0.056 Uiso 1 1 calc R U . . .
O5 O 0.0535(3) 0.6618(3) 0.1890(3) 0.1001(11) Uani 1 1 d . . . . .
C22 C 0.3399(3) 0.76511(18) 0.3998(2) 0.0395(6) Uani 1 1 d . . . . .
C1 C 0.6435(3) 0.4117(2) 0.3219(3) 0.0512(8) Uani 1 1 d . . . . .
C24 C 0.0164(3) 0.6438(2) 0.2638(3) 0.0554(8) Uani 1 1 d . . . . .
C18 C 0.4965(3) 0.86478(19) 0.3798(2) 0.0458(7) Uani 1 1 d . . . . .
C11 C -0.0320(3) 0.2189(2) 0.4310(3) 0.0546(8) Uani 1 1 d . . . . .
H11 H -0.096867 0.242590 0.448360 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0723(3) 0.0960(2) 0.3941(3) 0.0548(8) Uani 1 1 d . . . . .
H9 H 0.076366 0.036886 0.387724 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1607(3) 0.14569(19) 0.3779(3) 0.0450(7) Uani 1 1 d . . . . .
H8 H 0.224134 0.120471 0.359648 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4227(4) 0.9337(2) 0.3907(3) 0.0596(9) Uani 1 1 d . . . . .
H19 H 0.447731 0.989851 0.387518 0.072 Uiso 1 1 calc R U . . .
C16 C 0.6715(3) 0.8006(2) 0.3518(3) 0.0570(9) Uani 1 1 d . . . . .
H16 H 0.746299 0.805625 0.340913 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2715(3) 0.8335(2) 0.4104(3) 0.0520(8) Uani 1 1 d . . . . .
H21 H 0.196781 0.824926 0.420292 0.062 Uiso 1 1 calc R U . . .
C10 C -0.0251(3) 0.1326(2) 0.4204(3) 0.0602(9) Uani 1 1 d . . . . .
H10 H -0.085189 0.097649 0.430603 0.072 Uiso 1 1 calc R U . . .
C17 C 0.6096(3) 0.8712(2) 0.3624(3) 0.0570(9) Uani 1 1 d . . . . .
H17 H 0.642061 0.924950 0.358278 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3150(4) 0.9170(2) 0.4060(3) 0.0625(10) Uani 1 1 d . . . . .
H20 H 0.267755 0.962911 0.414060 0.075 Uiso 1 1 calc R U . . .
C25 C -0.1117(4) 0.6196(3) 0.2485(4) 0.0845(14) Uani 1 1 d . . . . .
H25A H -0.114252 0.565930 0.284239 0.127 Uiso 1 1 calc R U . . .
H25B H -0.153799 0.614390 0.171567 0.127 Uiso 1 1 calc R U . . .
H25C H -0.149201 0.663061 0.279899 0.127 Uiso 1 1 calc R U . . .
H4 H 0.144(4) 0.658(3) 0.372(3) 0.056(12) Uiso 1 1 d . . . . .


_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 O3 1.9089(19) . ?
Cu1 O2 1.9099(19) . ?
Cu1 O1 1.9127(19) . ?
Cu1 N1 1.953(2) . ?
O3 C2 1.273(3) . ?
O2 C4 1.258(3) . ?
O1 C22 1.334(3) . ?
N1 C23 1.363(4) . ?
N1 C15 1.324(4) . ?
O4 C24 1.297(5) . ?
O4 H4 0.74(4) . ?
F2 C1 1.306(4) . ?
F1 C1 1.298(4) . ?
F3 C1 1.297(4) . ?
C5 C6 1.369(4) . ?
C5 C4 1.485(4) . ?
C5 C14 1.419(4) . ?
C2 C3 1.364(4) . ?
C2 C1 1.530(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.411(4) . ?
C4 C3 1.428(4) . ?
C23 C22 1.421(4) . ?
C23 C18 1.404(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(4) . ?
C12 C7 1.417(4) . ?
C12 C13 1.413(4) . ?
C12 C11 1.413(4) . ?
C7 C8 1.417(4) . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.355(4) . ?
C13 H13 0.9300 . ?
O5 C24 1.201(5) . ?
C22 C21 1.365(4) . ?
C24 C25 1.497(5) . ?
C18 C19 1.412(5) . ?
C18 C17 1.410(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.359(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.358(4) . ?
C9 C10 1.404(5) . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.357(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.349(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.407(5) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O3 Cu1 O2 93.29(8) . . ?
O3 Cu1 O1 177.89(8) . . ?
O3 Cu1 N1 93.19(9) . . ?
O2 Cu1 O1 88.79(8) . . ?
O2 Cu1 N1 173.27(9) . . ?
O1 Cu1 N1 84.74(9) . . ?
C2 O3 Cu1 123.29(17) . . ?
C4 O2 Cu1 128.66(18) . . ?
C22 O1 Cu1 112.43(17) . . ?
C23 N1 Cu1 110.72(18) . . ?
C15 N1 Cu1 129.9(2) . . ?
C15 N1 C23 119.3(3) . . ?
C24 O4 H4 111(3) . . ?
C6 C5 C4 122.5(2) . . ?
C6 C5 C14 119.4(3) . . ?
C14 C5 C4 118.2(2) . . ?
O3 C2 C3 129.2(3) . . ?
O3 C2 C1 111.6(2) . . ?
C3 C2 C1 119.2(3) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
O2 C4 C5 116.4(2) . . ?
O2 C4 C3 122.5(2) . . ?
C3 C4 C5 121.1(2) . . ?
N1 C23 C22 115.4(2) . . ?
N1 C23 C18 122.3(3) . . ?
C18 C23 C22 122.3(3) . . ?
N1 C15 H15 119.1 . . ?
N1 C15 C16 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C13 C12 C7 118.6(3) . . ?
C13 C12 C11 122.3(3) . . ?
C11 C12 C7 119.1(3) . . ?
C6 C7 C12 119.3(2) . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 C12 118.9(3) . . ?
C2 C3 C4 122.9(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C14 H14 119.6 . . ?
C13 C14 C5 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
O1 C22 C23 116.7(2) . . ?
O1 C22 C21 125.0(3) . . ?
C21 C22 C23 118.2(3) . . ?
F2 C1 C2 112.6(3) . . ?
F1 C1 F2 105.3(3) . . ?
F1 C1 C2 114.4(3) . . ?
F3 C1 F2 105.6(3) . . ?
F3 C1 F1 108.3(3) . . ?
F3 C1 C2 110.1(3) . . ?
O4 C24 C25 113.2(4) . . ?
O5 C24 O4 123.7(3) . . ?
O5 C24 C25 123.1(4) . . ?
C23 C18 C19 117.6(3) . . ?
C23 C18 C17 116.0(3) . . ?
C17 C18 C19 126.3(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C19 C20 C21 123.1(3) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C2 C3 -5.4(5) . . . . ?
Cu1 O3 C2 C1 173.0(2) . . . . ?
Cu1 O2 C4 C5 177.22(18) . . . . ?
Cu1 O2 C4 C3 -2.3(4) . . . . ?
Cu1 O1 C22 C23 -0.5(3) . . . . ?
Cu1 O1 C22 C21 178.5(3) . . . . ?
Cu1 N1 C23 C22 0.8(3) . . . . ?
Cu1 N1 C23 C18 -177.8(2) . . . . ?
Cu1 N1 C15 C16 177.8(2) . . . . ?
O3 C2 C3 C4 5.0(5) . . . . ?
O3 C2 C1 F2 49.8(4) . . . . ?
O3 C2 C1 F1 170.0(3) . . . . ?
O3 C2 C1 F3 -67.8(4) . . . . ?
O2 C4 C3 C2 -0.6(5) . . . . ?
O1 C22 C21 C20 -178.8(3) . . . . ?
N1 C23 C22 O1 -0.2(4) . . . . ?
N1 C23 C22 C21 -179.3(3) . . . . ?
N1 C23 C18 C19 179.0(3) . . . . ?
N1 C23 C18 C17 -0.2(4) . . . . ?
N1 C15 C16 C17 -0.6(5) . . . . ?
C5 C6 C7 C12 0.3(4) . . . . ?
C5 C6 C7 C8 -178.8(3) . . . . ?
C5 C4 C3 C2 179.8(3) . . . . ?
C5 C14 C13 C12 0.1(5) . . . . ?
C6 C5 C4 O2 175.6(3) . . . . ?
C6 C5 C4 C3 -4.8(4) . . . . ?
C6 C5 C14 C13 0.5(5) . . . . ?
C6 C7 C8 C9 178.8(3) . . . . ?
C4 C5 C6 C7 177.8(2) . . . . ?
C4 C5 C14 C13 -178.1(3) . . . . ?
C23 N1 C15 C16 0.4(4) . . . . ?
C23 C22 C21 C20 0.1(5) . . . . ?
C23 C18 C19 C20 0.2(5) . . . . ?
C23 C18 C17 C16 -0.1(5) . . . . ?
C15 N1 C23 C22 178.6(3) . . . . ?
C15 N1 C23 C18 0.0(4) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C12 C11 C10 C9 -0.1(6) . . . . ?
C7 C12 C13 C14 -0.5(5) . . . . ?
C7 C12 C11 C10 0.5(5) . . . . ?
C3 C2 C1 F2 -131.6(3) . . . . ?
C3 C2 C1 F1 -11.4(5) . . . . ?
C3 C2 C1 F3 110.8(4) . . . . ?
C14 C5 C6 C7 -0.7(4) . . . . ?
C14 C5 C4 O2 -5.9(4) . . . . ?
C14 C5 C4 C3 173.6(3) . . . . ?
C13 C12 C7 C6 0.3(4) . . . . ?
C13 C12 C7 C8 179.4(3) . . . . ?
C13 C12 C11 C10 -179.2(3) . . . . ?
C22 C23 C18 C19 0.5(4) . . . . ?
C22 C23 C18 C17 -178.7(3) . . . . ?
C22 C21 C20 C19 0.6(6) . . . . ?
C1 C2 C3 C4 -173.4(3) . . . . ?
C18 C23 C22 O1 178.4(3) . . . . ?
C18 C23 C22 C21 -0.6(4) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C11 C12 C7 C6 -179.5(3) . . . . ?
C11 C12 C7 C8 -0.3(4) . . . . ?
C11 C12 C13 C14 179.2(3) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C19 C18 C17 C16 -179.2(3) . . . . ?
C10 C9 C8 C7 0.8(5) . . . . ?
C17 C18 C19 C20 179.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
