# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1035346'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H16 Cu2 F20 N4 O8'
_chemical_formula_weight         1283.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.6512(14)
_cell_length_b                   9.9482(14)
_cell_length_c                   12.8890(18)
_cell_angle_alpha                102.876(2)
_cell_angle_beta                 99.000(2)
_cell_angle_gamma                96.733(2)
_cell_volume                     1176.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2634
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.84
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11542
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4153
_reflns_number_gt                3139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0358P)²+0.4085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4153
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003

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 0.16608(3) 0.49109(4) 0.06339(3) 0.03539(13) Uani 1 1 d . . . . .
N1 N 0.3292(2) 0.6182(2) 0.1681(2) 0.0379(6) Uani 1 1 d . . . . .
N2 N 0.2764(2) 0.5518(2) -0.04230(19) 0.0345(6) Uani 1 1 d . . . . .
O1 O 0.0815(2) 0.4332(2) 0.17643(17) 0.0441(5) Uani 1 1 d . . . . .
O2 O 0.2344(3) 0.2913(3) 0.2086(3) 0.0938(10) Uani 1 1 d . . . . .
O3 O -0.01461(18) 0.63642(19) 0.04702(16) 0.0373(5) Uani 1 1 d . . . . .
O4 O -0.1665(2) 0.7863(2) 0.0737(2) 0.0698(8) Uani 1 1 d . . . . .
F1 F 0.21243(18) 0.86126(19) 0.04018(15) 0.0565(5) Uani 1 1 d . . . . .
F2 F 0.41692(19) 1.0454(2) 0.18138(19) 0.0772(7) Uani 1 1 d . . . . .
F3 F 0.3864(3) 1.1368(2) 0.3899(2) 0.1021(9) Uani 1 1 d . . . . .
F4 F 0.1460(3) 1.0461(2) 0.45351(17) 0.0990(8) Uani 1 1 d . . . . .
F5 F -0.0627(2) 0.8646(2) 0.31110(18) 0.0799(7) Uani 1 1 d . . . . .
F6 F -0.1366(2) 0.1664(2) 0.16598(16) 0.0797(7) Uani 1 1 d . . . . .
F7 F -0.2937(2) 0.1111(3) 0.3108(2) 0.0987(8) Uani 1 1 d . . . . .
F8 F -0.1980(3) 0.2228(3) 0.5243(2) 0.1034(9) Uani 1 1 d . . . . .
F9 F 0.0601(3) 0.3813(3) 0.59384(18) 0.1151(10) Uani 1 1 d . . . . .
F10 F 0.2169(2) 0.4403(3) 0.45019(19) 0.0965(8) Uani 1 1 d . . . . .
C1 C 0.3232(3) 0.5586(3) -0.2168(3) 0.0481(8) Uani 1 1 d . . . . .
H1A H 0.2938 0.5317 -0.2917 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4516(3) 0.6417(3) -0.1711(3) 0.0489(8) Uani 1 1 d . . . . .
H2A H 0.5111 0.6712 -0.2146 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4914(3) 0.6809(3) -0.0601(3) 0.0451(8) Uani 1 1 d . . . . .
H3A H 0.5778 0.7378 -0.0277 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3456(3) 0.6483(3) 0.2756(3) 0.0507(8) Uani 1 1 d . . . . .
H4A H 0.2742 0.6111 0.3067 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4641(4) 0.7322(4) 0.3427(3) 0.0601(10) Uani 1 1 d . . . . .
H5A H 0.4726 0.7519 0.4176 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5694(3) 0.7861(4) 0.2960(3) 0.0582(10) Uani 1 1 d . . . . .
H6A H 0.6511 0.8419 0.3395 0.070 Uiso 1 1 calc R U . . .
C7 C 0.5541(3) 0.7576(3) 0.1854(3) 0.0476(8) Uani 1 1 d . . . . .
H7A H 0.6243 0.7948 0.1533 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4320(3) 0.6722(3) 0.1221(2) 0.0363(7) Uani 1 1 d . . . . .
C9 C 0.4019(3) 0.6349(3) 0.0027(2) 0.0359(7) Uani 1 1 d . . . . .
C10 C 0.2384(3) 0.5157(3) -0.1499(3) 0.0422(8) Uani 1 1 d . . . . .
H10A H 0.1513 0.4594 -0.1810 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1929(3) 0.9049(3) 0.1416(2) 0.0391(7) Uani 1 1 d . . . . .
C12 C 0.2997(3) 0.9990(3) 0.2137(3) 0.0509(9) Uani 1 1 d . . . . .
C13 C 0.2837(4) 1.0458(4) 0.3183(3) 0.0610(10) Uani 1 1 d . . . . .
C14 C 0.1615(4) 0.9996(4) 0.3499(3) 0.0604(10) Uani 1 1 d . . . . .
C15 C 0.0555(4) 0.9071(3) 0.2768(3) 0.0502(8) Uani 1 1 d . . . . .
C16 C 0.0686(3) 0.8556(3) 0.1706(2) 0.0372(7) Uani 1 1 d . . . . .
C17 C 0.0908(4) 0.3551(4) 0.4131(3) 0.0572(9) Uani 1 1 d . . . . .
C18 C 0.0118(5) 0.3279(4) 0.4870(3) 0.0679(11) Uani 1 1 d . . . . .
C19 C -0.1175(4) 0.2469(4) 0.4521(3) 0.0642(11) Uani 1 1 d . . . . .
C20 C -0.1672(3) 0.1911(4) 0.3441(3) 0.0581(10) Uani 1 1 d . . . . .
C21 C -0.0858(3) 0.2213(3) 0.2709(3) 0.0482(8) Uani 1 1 d . . . . .
C22 C 0.0443(3) 0.3050(3) 0.3031(3) 0.0426(8) Uani 1 1 d . . . . .
C23 C -0.0488(3) 0.7536(3) 0.0900(3) 0.0421(8) Uani 1 1 d . . . . .
C24 C 0.1295(3) 0.3436(4) 0.2214(3) 0.0494(8) Uani 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 O1 1.938(2) . ?
Cu1 O3 1.9700(18) 2_565 ?
Cu1 N1 2.002(2) . ?
Cu1 N2 2.006(2) . ?
Cu1 O3 2.406(2) . ?
N1 C4 1.329(4) . ?
N1 C8 1.351(3) . ?
N2 C10 1.332(4) . ?
N2 C9 1.349(3) . ?
O1 C24 1.260(4) . ?
O2 C24 1.208(4) . ?
O3 C23 1.278(3) . ?
O3 Cu1 1.9700(18) 2_565 ?
O4 C23 1.218(3) . ?
F1 C11 1.333(3) . ?
F2 C12 1.333(4) . ?
F3 C13 1.336(4) . ?
F4 C14 1.350(4) . ?
F5 C15 1.343(4) . ?
F6 C21 1.330(4) . ?
F7 C20 1.328(4) . ?
F8 C19 1.345(4) . ?
F9 C18 1.346(4) . ?
F10 C17 1.350(4) . ?
C1 C2 1.372(4) . ?
C1 C10 1.378(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(4) . ?
C2 H2A 0.9300 . ?
C3 C9 1.379(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.370(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.390(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.474(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(4) . ?
C11 C16 1.380(4) . ?
C12 C13 1.364(5) . ?
C13 C14 1.369(5) . ?
C14 C15 1.369(5) . ?
C15 C16 1.381(4) . ?
C16 C23 1.512(4) . ?
C17 C18 1.363(5) . ?
C17 C22 1.376(5) . ?
C18 C19 1.355(5) . ?
C19 C20 1.364(5) . ?
C20 C21 1.378(4) . ?
C21 C22 1.371(4) . ?
C22 C24 1.520(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 89.84(8) . 2_565 ?
O1 Cu1 N1 93.58(9) . . ?
O3 Cu1 N1 175.98(9) 2_565 . ?
O1 Cu1 N2 173.08(9) . . ?
O3 Cu1 N2 95.66(9) 2_565 . ?
N1 Cu1 N2 80.78(10) . . ?
O1 Cu1 O3 87.82(8) . . ?
O3 Cu1 O3 78.23(8) 2_565 . ?
N1 Cu1 O3 103.99(8) . . ?
N2 Cu1 O3 97.40(8) . . ?
C4 N1 C8 119.1(3) . . ?
C4 N1 Cu1 126.0(2) . . ?
C8 N1 Cu1 114.84(19) . . ?
C10 N2 C9 118.6(2) . . ?
C10 N2 Cu1 126.34(19) . . ?
C9 N2 Cu1 115.04(19) . . ?
C24 O1 Cu1 121.0(2) . . ?
C23 O3 Cu1 114.73(18) . 2_565 ?
C23 O3 Cu1 142.98(19) . . ?
Cu1 O3 Cu1 101.77(8) 2_565 . ?
C2 C1 C10 118.9(3) . . ?
C2 C1 H1A 120.6 . . ?
C10 C1 H1A 120.6 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C9 119.3(3) . . ?
C2 C3 H3A 120.4 . . ?
C9 C3 H3A 120.4 . . ?
N1 C4 C5 122.7(3) . . ?
N1 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
N1 C8 C7 121.0(3) . . ?
N1 C8 C9 114.8(2) . . ?
C7 C8 C9 124.3(3) . . ?
N2 C9 C3 121.5(3) . . ?
N2 C9 C8 114.4(2) . . ?
C3 C9 C8 124.1(3) . . ?
N2 C10 C1 122.5(3) . . ?
N2 C10 H10A 118.8 . . ?
C1 C10 H10A 118.8 . . ?
F1 C11 C12 117.7(3) . . ?
F1 C11 C16 119.8(3) . . ?
C12 C11 C16 122.5(3) . . ?
F2 C12 C13 120.3(3) . . ?
F2 C12 C11 120.3(3) . . ?
C13 C12 C11 119.3(3) . . ?
F3 C13 C12 120.3(4) . . ?
F3 C13 C14 119.9(4) . . ?
C12 C13 C14 119.8(3) . . ?
F4 C14 C15 120.2(4) . . ?
F4 C14 C13 119.7(4) . . ?
C15 C14 C13 120.2(3) . . ?
F5 C15 C14 118.2(3) . . ?
F5 C15 C16 120.0(3) . . ?
C14 C15 C16 121.8(3) . . ?
C11 C16 C15 116.4(3) . . ?
C11 C16 C23 121.9(3) . . ?
C15 C16 C23 121.6(3) . . ?
F10 C17 C18 118.0(3) . . ?
F10 C17 C22 119.3(3) . . ?
C18 C17 C22 122.7(3) . . ?
F9 C18 C19 119.7(4) . . ?
F9 C18 C17 120.8(4) . . ?
C19 C18 C17 119.4(3) . . ?
F8 C19 C18 119.8(4) . . ?
F8 C19 C20 119.8(4) . . ?
C18 C19 C20 120.4(3) . . ?
F7 C20 C19 119.9(3) . . ?
F7 C20 C21 121.0(4) . . ?
C19 C20 C21 119.1(3) . . ?
F6 C21 C22 119.7(3) . . ?
F6 C21 C20 118.2(3) . . ?
C22 C21 C20 122.2(3) . . ?
C21 C22 C17 116.2(3) . . ?
C21 C22 C24 121.6(3) . . ?
C17 C22 C24 122.1(3) . . ?
O4 C23 O3 125.7(3) . . ?
O4 C23 C16 118.9(3) . . ?
O3 C23 C16 115.4(3) . . ?
O2 C24 O1 127.4(3) . . ?
O2 C24 C22 119.0(3) . . ?
O1 C24 C22 113.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C9 0.5(5) . . . . ?
C8 N1 C4 C5 -0.3(5) . . . . ?
Cu1 N1 C4 C5 177.1(3) . . . . ?
N1 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C4 N1 C8 C7 0.3(4) . . . . ?
Cu1 N1 C8 C7 -177.4(2) . . . . ?
C4 N1 C8 C9 -178.7(3) . . . . ?
Cu1 N1 C8 C9 3.6(3) . . . . ?
C6 C7 C8 N1 0.4(5) . . . . ?
C6 C7 C8 C9 179.2(3) . . . . ?
C10 N2 C9 C3 -1.0(4) . . . . ?
Cu1 N2 C9 C3 177.7(2) . . . . ?
C10 N2 C9 C8 178.3(2) . . . . ?
Cu1 N2 C9 C8 -3.0(3) . . . . ?
C2 C3 C9 N2 0.3(5) . . . . ?
C2 C3 C9 C8 -178.8(3) . . . . ?
N1 C8 C9 N2 -0.4(4) . . . . ?
C7 C8 C9 N2 -179.4(3) . . . . ?
N1 C8 C9 C3 178.8(3) . . . . ?
C7 C8 C9 C3 -0.1(5) . . . . ?
C9 N2 C10 C1 0.9(4) . . . . ?
Cu1 N2 C10 C1 -177.7(2) . . . . ?
C2 C1 C10 N2 0.0(5) . . . . ?
F1 C11 C12 F2 1.0(4) . . . . ?
C16 C11 C12 F2 -178.9(3) . . . . ?
F1 C11 C12 C13 -179.8(3) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
F2 C12 C13 F3 -1.1(5) . . . . ?
C11 C12 C13 F3 179.7(3) . . . . ?
F2 C12 C13 C14 178.6(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
F3 C13 C14 F4 -0.3(5) . . . . ?
C12 C13 C14 F4 -180.0(3) . . . . ?
F3 C13 C14 C15 179.5(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
F4 C14 C15 F5 -0.1(5) . . . . ?
C13 C14 C15 F5 -179.9(3) . . . . ?
F4 C14 C15 C16 -178.9(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
F1 C11 C16 C15 -179.1(3) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
F1 C11 C16 C23 -0.7(4) . . . . ?
C12 C11 C16 C23 179.1(3) . . . . ?
F5 C15 C16 C11 179.7(3) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
F5 C15 C16 C23 1.3(5) . . . . ?
C14 C15 C16 C23 -179.9(3) . . . . ?
F10 C17 C18 F9 -1.8(6) . . . . ?
C22 C17 C18 F9 -178.7(3) . . . . ?
F10 C17 C18 C19 177.7(3) . . . . ?
C22 C17 C18 C19 0.8(6) . . . . ?
F9 C18 C19 F8 1.4(6) . . . . ?
C17 C18 C19 F8 -178.1(3) . . . . ?
F9 C18 C19 C20 -179.4(3) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
F8 C19 C20 F7 -1.3(5) . . . . ?
C18 C19 C20 F7 179.5(3) . . . . ?
F8 C19 C20 C21 177.5(3) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
F7 C20 C21 F6 -0.9(5) . . . . ?
C19 C20 C21 F6 -179.7(3) . . . . ?
F7 C20 C21 C22 179.2(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
F6 C21 C22 C17 -178.6(3) . . . . ?
C20 C21 C22 C17 1.3(5) . . . . ?
F6 C21 C22 C24 3.4(5) . . . . ?
C20 C21 C22 C24 -176.7(3) . . . . ?
F10 C17 C22 C21 -178.8(3) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
F10 C17 C22 C24 -0.8(5) . . . . ?
C18 C17 C22 C24 176.1(3) . . . . ?
Cu1 O3 C23 O4 5.4(4) 2_565 . . . ?
Cu1 O3 C23 O4 -164.2(2) . . . . ?
Cu1 O3 C23 C16 -176.92(19) 2_565 . . . ?
Cu1 O3 C23 C16 13.5(5) . . . . ?
C11 C16 C23 O4 -121.5(3) . . . . ?
C15 C16 C23 O4 56.8(4) . . . . ?
C11 C16 C23 O3 60.7(4) . . . . ?
C15 C16 C23 O3 -121.0(3) . . . . ?
Cu1 O1 C24 O2 5.9(5) . . . . ?
Cu1 O1 C24 C22 -176.48(19) . . . . ?
C21 C22 C24 O2 -107.5(4) . . . . ?
C17 C22 C24 O2 74.6(5) . . . . ?
C21 C22 C24 O1 74.6(4) . . . . ?
C17 C22 C24 O1 -103.3(4) . . . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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 1491650'
_audit_update_record             
;
2016-10-18 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H16 Cu2 F20 N4 O8'
_chemical_formula_weight         1283.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.6531(19)
_cell_length_b                   9.952(2)
_cell_length_c                   12.890(3)
_cell_angle_alpha                102.83(3)
_cell_angle_beta                 99.04(3)
_cell_angle_gamma                96.71(3)
_cell_volume                     1177.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5271
_cell_measurement_theta_min      2.349
_cell_measurement_theta_max      27.404

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.044
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11489
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4152
_reflns_number_gt                3585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0348P)²+0.5404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4152
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66606(2) 0.99110(3) 0.06336(2) 0.03427(9) Uani 1 1 d . . . . .
N1 N 0.82949(18) 1.11813(18) 0.16801(14) 0.0383(4) Uani 1 1 d . . . . .
N2 N 0.77635(17) 1.05182(17) -0.04226(14) 0.0343(4) Uani 1 1 d . . . . .
O1 O 0.66670(17) 0.71371(19) -0.07382(17) 0.0688(6) Uani 1 1 d . . . . .
O2 O 0.51449(14) 0.86359(14) -0.04719(12) 0.0371(3) Uani 1 1 d . . . . .
O3 O 0.7345(2) 0.7910(2) 0.2087(2) 0.0923(8) Uani 1 1 d . . . . .
O4 O 0.58125(15) 0.93302(16) 0.17660(13) 0.0433(4) Uani 1 1 d . . . . .
F1 F 0.56292(18) 0.63552(18) -0.31128(14) 0.0777(5) Uani 1 1 d . . . . .
F2 F 0.3539(2) 0.45343(19) -0.45358(13) 0.0973(6) Uani 1 1 d . . . . .
F3 F 0.1135(2) 0.36334(19) -0.38967(16) 0.1014(7) Uani 1 1 d . . . . .
F4 F 0.08288(15) 0.45482(16) -0.18124(15) 0.0755(5) Uani 1 1 d . . . . .
F5 F 0.28778(14) 0.63899(15) -0.04006(11) 0.0549(4) Uani 1 1 d . . . . .
F6 F 0.7171(2) 0.9401(2) 0.45037(16) 0.0947(6) Uani 1 1 d . . . . .
F7 F 0.5600(3) 0.8816(2) 0.59395(14) 0.1128(8) Uani 1 1 d . . . . .
F8 F 0.3018(2) 0.7230(2) 0.52462(16) 0.1006(7) Uani 1 1 d . . . . .
F9 F 0.20589(17) 0.6113(2) 0.31090(18) 0.0966(6) Uani 1 1 d . . . . .
F10 F 0.36339(18) 0.66630(19) 0.16626(13) 0.0786(5) Uani 1 1 d . . . . .
C1 C 0.9922(2) 1.1810(2) -0.0602(2) 0.0442(6) Uani 1 1 d . . . . .
H1A H 1.0788 1.2373 -0.0280 0.053 Uiso 1 1 calc R U . . .
C2 C 0.9643(3) 1.2320(3) 0.3426(2) 0.0599(7) Uani 1 1 d . . . . .
H2A H 0.9730 1.2512 0.4175 0.072 Uiso 1 1 calc R U . . .
C3 C 1.0696(3) 1.2865(3) 0.2961(2) 0.0581(7) Uani 1 1 d . . . . .
H3A H 1.1510 1.3428 0.3396 0.070 Uiso 1 1 calc R U . . .
C4 C 1.0541(2) 1.2573(2) 0.1853(2) 0.0487(6) Uani 1 1 d . . . . .
H4A H 1.1243 1.2942 0.1531 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9326(2) 1.1723(2) 0.12238(18) 0.0362(5) Uani 1 1 d . . . . .
C6 C 0.9022(2) 1.1351(2) 0.00285(18) 0.0344(5) Uani 1 1 d . . . . .
C7 C 0.9516(2) 1.1420(3) -0.1713(2) 0.0493(6) Uani 1 1 d . . . . .
H7A H 1.0106 1.1718 -0.2151 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8229(2) 1.0586(3) -0.2169(2) 0.0473(6) Uani 1 1 d . . . . .
H8A H 0.7935 1.0317 -0.2918 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7381(2) 1.0153(2) -0.15013(18) 0.0410(5) Uani 1 1 d . . . . .
H9A H 0.6512 0.9588 -0.1813 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8455(3) 1.1483(3) 0.27553(19) 0.0498(6) Uani 1 1 d . . . . .
H10A H 0.7738 1.1115 0.3066 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4443(3) 0.5928(3) -0.2768(2) 0.0509(6) Uani 1 1 d . . . . .
C12 C 0.3383(3) 0.5004(3) -0.3504(2) 0.0612(7) Uani 1 1 d . . . . .
C13 C 0.2163(3) 0.4542(3) -0.3183(2) 0.0617(8) Uani 1 1 d . . . . .
C14 C 0.2003(2) 0.5010(2) -0.2136(2) 0.0507(6) Uani 1 1 d . . . . .
C15 C 0.3068(2) 0.5954(2) -0.14152(18) 0.0395(5) Uani 1 1 d . . . . .
C16 C 0.4315(2) 0.6442(2) -0.17076(18) 0.0382(5) Uani 1 1 d . . . . .
C17 C 0.5909(3) 0.8558(3) 0.4131(2) 0.0577(7) Uani 1 1 d . . . . .
C18 C 0.5121(4) 0.8285(3) 0.4874(2) 0.0679(8) Uani 1 1 d . . . . .
C19 C 0.3824(3) 0.7472(3) 0.4523(2) 0.0633(8) Uani 1 1 d . . . . .
C20 C 0.3323(3) 0.6917(3) 0.3446(2) 0.0583(7) Uani 1 1 d . . . . .
C21 C 0.4138(3) 0.7209(3) 0.27111(19) 0.0482(6) Uani 1 1 d . . . . .
C22 C 0.5441(2) 0.8048(2) 0.30321(19) 0.0423(5) Uani 1 1 d . . . . .
C23 C 0.5493(2) 0.7465(2) -0.09028(19) 0.0413(5) Uani 1 1 d . . . . .
C24 C 0.6299(2) 0.8432(3) 0.2213(2) 0.0483(6) Uani 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 O4 1.9428(15) . ?
Cu1 O2 1.9722(16) . ?
Cu1 N1 2.0036(19) . ?
Cu1 N2 2.0057(18) . ?
Cu1 O2 2.4044(16) 2_675 ?
N1 C10 1.331(3) . ?
N1 C5 1.352(3) . ?
N2 C9 1.336(3) . ?
N2 C6 1.352(3) . ?
O1 C23 1.216(3) . ?
O2 C23 1.282(3) . ?
O2 Cu1 2.4044(16) 2_675 ?
O3 C24 1.205(3) . ?
O4 C24 1.262(3) . ?
F1 C11 1.348(3) . ?
F2 C12 1.346(3) . ?
F3 C13 1.335(3) . ?
F4 C14 1.335(3) . ?
F5 C15 1.332(3) . ?
F6 C17 1.348(3) . ?
F7 C18 1.342(3) . ?
F8 C19 1.347(3) . ?
F9 C20 1.330(3) . ?
F10 C21 1.328(3) . ?
C1 C7 1.377(3) . ?
C1 C6 1.385(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(4) . ?
C2 C10 1.379(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.475(3) . ?
C7 C8 1.375(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.378(3) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(4) . ?
C11 C16 1.380(3) . ?
C12 C13 1.372(4) . ?
C13 C14 1.366(4) . ?
C14 C15 1.375(3) . ?
C15 C16 1.383(3) . ?
C16 C23 1.515(3) . ?
C17 C18 1.366(4) . ?
C17 C22 1.376(4) . ?
C18 C19 1.360(4) . ?
C19 C20 1.362(4) . ?
C20 C21 1.380(3) . ?
C21 C22 1.374(3) . ?
C22 C24 1.526(3) . ?

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
O4 Cu1 O2 89.83(7) . . ?
O4 Cu1 N1 93.70(7) . . ?
O2 Cu1 N1 175.86(7) . . ?
O4 Cu1 N2 173.09(7) . . ?
O2 Cu1 N2 95.66(7) . . ?
N1 Cu1 N2 80.67(7) . . ?
O4 Cu1 O2 87.73(6) . 2_675 ?
O2 Cu1 O2 78.30(6) . 2_675 ?
N1 Cu1 O2 104.00(7) . 2_675 ?
N2 Cu1 O2 97.48(6) . 2_675 ?
C10 N1 C5 119.06(19) . . ?
C10 N1 Cu1 125.76(15) . . ?
C5 N1 Cu1 115.14(14) . . ?
C9 N2 C6 118.74(18) . . ?
C9 N2 Cu1 126.20(14) . . ?
C6 N2 Cu1 115.05(14) . . ?
C23 O2 Cu1 114.60(13) . . ?
C23 O2 Cu1 143.15(14) . 2_675 ?
Cu1 O2 Cu1 101.70(6) . 2_675 ?
C24 O4 Cu1 120.62(15) . . ?
C7 C1 C6 119.1(2) . . ?
C7 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C3 C2 C10 118.5(2) . . ?
C3 C2 H2A 120.8 . . ?
C10 C2 H2A 120.8 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 114.45(17) . . ?
C4 C5 C6 124.3(2) . . ?
N2 C6 C1 121.5(2) . . ?
N2 C6 C5 114.48(18) . . ?
C1 C6 C5 124.03(19) . . ?
C8 C7 C1 119.2(2) . . ?
C8 C7 H7A 120.4 . . ?
C1 C7 H7A 120.4 . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
N2 C9 C8 122.3(2) . . ?
N2 C9 H9A 118.9 . . ?
C8 C9 H9A 118.8 . . ?
N1 C10 C2 122.5(2) . . ?
N1 C10 H10A 118.8 . . ?
C2 C10 H10A 118.8 . . ?
F1 C11 C12 118.0(2) . . ?
F1 C11 C16 119.9(2) . . ?
C12 C11 C16 122.1(2) . . ?
F2 C12 C11 120.5(3) . . ?
F2 C12 C13 119.8(3) . . ?
C11 C12 C13 119.7(2) . . ?
F3 C13 C14 120.2(3) . . ?
F3 C13 C12 119.8(3) . . ?
C14 C13 C12 120.0(2) . . ?
F4 C14 C13 120.4(2) . . ?
F4 C14 C15 120.3(2) . . ?
C13 C14 C15 119.3(2) . . ?
F5 C15 C14 117.8(2) . . ?
F5 C15 C16 119.84(19) . . ?
C14 C15 C16 122.3(2) . . ?
C11 C16 C15 116.5(2) . . ?
C11 C16 C23 121.5(2) . . ?
C15 C16 C23 121.9(2) . . ?
F6 C17 C18 117.7(3) . . ?
F6 C17 C22 119.6(2) . . ?
C18 C17 C22 122.6(3) . . ?
F7 C18 C19 119.7(3) . . ?
F7 C18 C17 121.1(3) . . ?
C19 C18 C17 119.2(3) . . ?
F8 C19 C18 119.8(3) . . ?
F8 C19 C20 119.7(3) . . ?
C18 C19 C20 120.5(2) . . ?
F9 C20 C19 120.2(2) . . ?
F9 C20 C21 120.6(3) . . ?
C19 C20 C21 119.1(2) . . ?
F10 C21 C22 119.5(2) . . ?
F10 C21 C20 118.5(2) . . ?
C22 C21 C20 122.0(2) . . ?
C21 C22 C17 116.4(2) . . ?
C21 C22 C24 121.7(2) . . ?
C17 C22 C24 121.8(2) . . ?
O1 C23 O2 125.8(2) . . ?
O1 C23 C16 118.9(2) . . ?
O2 C23 C16 115.23(18) . . ?
O3 C24 O4 127.9(2) . . ?
O3 C24 C22 119.1(2) . . ?
O4 C24 C22 113.0(2) . . ?

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
C10 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C10 N1 C5 C4 0.4(3) . . . . ?
Cu1 N1 C5 C4 -177.47(17) . . . . ?
C10 N1 C5 C6 -178.5(2) . . . . ?
Cu1 N1 C5 C6 3.7(2) . . . . ?
C3 C4 C5 N1 0.2(3) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C9 N2 C6 C1 -1.0(3) . . . . ?
Cu1 N2 C6 C1 177.61(16) . . . . ?
C9 N2 C6 C5 178.44(18) . . . . ?
Cu1 N2 C6 C5 -2.9(2) . . . . ?
C7 C1 C6 N2 0.7(3) . . . . ?
C7 C1 C6 C5 -178.7(2) . . . . ?
N1 C5 C6 N2 -0.5(3) . . . . ?
C4 C5 C6 N2 -179.3(2) . . . . ?
N1 C5 C6 C1 178.97(19) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C6 C1 C7 C8 0.0(4) . . . . ?
C1 C7 C8 C9 -0.4(4) . . . . ?
C6 N2 C9 C8 0.6(3) . . . . ?
Cu1 N2 C9 C8 -177.87(17) . . . . ?
C7 C8 C9 N2 0.1(4) . . . . ?
C5 N1 C10 C2 -0.6(4) . . . . ?
Cu1 N1 C10 C2 177.02(19) . . . . ?
C3 C2 C10 N1 0.2(4) . . . . ?
F1 C11 C12 F2 0.6(4) . . . . ?
C16 C11 C12 F2 179.4(2) . . . . ?
F1 C11 C12 C13 179.8(2) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
F2 C12 C13 F3 -0.3(4) . . . . ?
C11 C12 C13 F3 -179.4(2) . . . . ?
F2 C12 C13 C14 179.6(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
F3 C13 C14 F4 1.0(4) . . . . ?
C12 C13 C14 F4 -178.9(2) . . . . ?
F3 C13 C14 C15 -179.5(2) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
F4 C14 C15 F5 -0.6(3) . . . . ?
C13 C14 C15 F5 179.9(2) . . . . ?
F4 C14 C15 C16 178.8(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
F1 C11 C16 C15 -180.0(2) . . . . ?
C12 C11 C16 C15 1.3(4) . . . . ?
F1 C11 C16 C23 -1.1(3) . . . . ?
C12 C11 C16 C23 -179.9(2) . . . . ?
F5 C15 C16 C11 179.1(2) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
F5 C15 C16 C23 0.3(3) . . . . ?
C14 C15 C16 C23 -179.0(2) . . . . ?
F6 C17 C18 F7 -1.3(4) . . . . ?
C22 C17 C18 F7 -179.0(3) . . . . ?
F6 C17 C18 C19 178.0(3) . . . . ?
C22 C17 C18 C19 0.4(4) . . . . ?
F7 C18 C19 F8 1.3(4) . . . . ?
C17 C18 C19 F8 -178.0(2) . . . . ?
F7 C18 C19 C20 -179.6(3) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
F8 C19 C20 F9 -1.5(4) . . . . ?
C18 C19 C20 F9 179.4(3) . . . . ?
F8 C19 C20 C21 177.9(2) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
F9 C20 C21 F10 -0.4(4) . . . . ?
C19 C20 C21 F10 -179.8(2) . . . . ?
F9 C20 C21 C22 179.3(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
F10 C21 C22 C17 -178.9(2) . . . . ?
C20 C21 C22 C17 1.4(4) . . . . ?
F10 C21 C22 C24 3.1(4) . . . . ?
C20 C21 C22 C24 -176.6(2) . . . . ?
F6 C17 C22 C21 -179.2(2) . . . . ?
C18 C17 C22 C21 -1.6(4) . . . . ?
F6 C17 C22 C24 -1.2(4) . . . . ?
C18 C17 C22 C24 176.4(2) . . . . ?
Cu1 O2 C23 O1 -5.1(3) . . . . ?
Cu1 O2 C23 O1 164.26(18) 2_675 . . . ?
Cu1 O2 C23 C16 176.70(14) . . . . ?
Cu1 O2 C23 C16 -14.0(3) 2_675 . . . ?
C11 C16 C23 O1 -57.2(3) . . . . ?
C15 C16 C23 O1 121.6(3) . . . . ?
C11 C16 C23 O2 121.2(2) . . . . ?
C15 C16 C23 O2 -60.1(3) . . . . ?
Cu1 O4 C24 O3 5.9(4) . . . . ?
Cu1 O4 C24 C22 -176.55(14) . . . . ?
C21 C22 C24 O3 -107.4(3) . . . . ?
C17 C22 C24 O3 74.7(3) . . . . ?
C21 C22 C24 O4 74.8(3) . . . . ?
C17 C22 C24 O4 -103.1(3) . . . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1508494'
_audit_update_record             
;
2016-10-06 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cu N2 O5'
_chemical_formula_weight         479.96

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9830(7)
_cell_length_b                   18.8482(17)
_cell_length_c                   17.0174(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.9690(10)
_cell_angle_gamma                90
_cell_volume                     2218.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7065
_cell_measurement_theta_min      2.417
_cell_measurement_theta_max      27.468

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.023
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13064
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5025
_reflns_number_gt                4355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0379P)²+0.8336P] 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_number_reflns         5025
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Cu2 Cu 0.30959(3) 0.64873(2) 0.09548(2) 0.03670(8) Uani 1 1 d . . . . .
O4 O 0.3865(2) 0.74678(7) 0.08090(8) 0.0480(3) Uani 1 1 d . . . . .
O7 O 0.41162(18) 0.65379(7) 0.20876(7) 0.0440(3) Uani 1 1 d . . . . .
O11 O 0.00215(19) 0.68150(8) 0.10571(9) 0.0535(3) Uani 1 1 d . . . . .
H11A H -0.0444 0.6540 0.1378 0.080 Uiso 1 1 d R U . . .
H11B H 0.0020 0.7238 0.1229 0.080 Uiso 1 1 d R U . . .
O18 O 0.6850(2) 0.62675(8) 0.16368(8) 0.0529(3) Uani 1 1 d . . . . .
O20 O 0.1746(2) 0.80664(8) 0.14294(9) 0.0567(4) Uani 1 1 d . . . . .
N2 N 0.2642(2) 0.63012(8) -0.02222(8) 0.0378(3) Uani 1 1 d . . . . .
N28 N 0.2814(2) 0.54262(8) 0.09617(8) 0.0387(3) Uani 1 1 d . . . . .
C3 C 0.2139(3) 0.59288(14) -0.18009(12) 0.0594(6) Uani 1 1 d . . . . .
H3 H 0.1985 0.5802 -0.2334 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6991(3) 0.65818(9) 0.29985(10) 0.0379(4) Uani 1 1 d . . . . .
C8 C 0.6009(3) 0.68567(10) 0.35857(11) 0.0448(4) Uani 1 1 d . . . . .
H8 H 0.4701 0.6964 0.3468 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2574(3) 0.39704(11) 0.08304(16) 0.0587(6) Uani 1 1 d . . . . .
H13 H 0.2490 0.3479 0.0787 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2483(3) 0.43842(10) 0.01609(13) 0.0494(5) Uani 1 1 d . . . . .
H17 H 0.2342 0.4176 -0.0339 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6955(4) 0.69724(12) 0.43427(12) 0.0579(5) Uani 1 1 d . . . . .
H20 H 0.6291 0.7161 0.4732 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8941(3) 0.64263(11) 0.31788(14) 0.0555(5) Uani 1 1 d . . . . .
H21 H 0.9618 0.6245 0.2790 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2263(3) 0.54129(12) -0.12255(11) 0.0497(5) Uani 1 1 d . . . . .
H26 H 0.2190 0.4936 -0.1365 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9877(4) 0.65416(13) 0.39373(16) 0.0686(7) Uani 1 1 d . . . . .
H27 H 1.1188 0.6439 0.4057 0.082 Uiso 1 1 calc R U . . .
C36 C 0.2603(2) 0.51134(9) 0.02391(10) 0.0372(4) Uani 1 1 d . . . . .
C40 C 0.8886(4) 0.68067(13) 0.45181(13) 0.0653(6) Uani 1 1 d . . . . .
H40 H 0.9523 0.6874 0.5030 0.078 Uiso 1 1 calc R U . . .
C43 C 0.2241(3) 0.66285(13) -0.15894(12) 0.0587(5) Uani 1 1 d . . . . .
H43 H 0.2131 0.6983 -0.1973 0.070 Uiso 1 1 calc R U . . .
C48 C 0.2513(3) 0.67969(11) -0.07902(11) 0.0491(4) Uani 1 1 d . . . . .
H48 H 0.2610 0.7272 -0.0642 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3271(3) 0.80158(10) 0.11431(10) 0.0408(4) Uani 1 1 d . . . . .
C58 C 0.2908(3) 0.50170(11) 0.16076(12) 0.0498(4) Uani 1 1 d . . . . .
H58 H 0.3059 0.5231 0.2105 0.060 Uiso 1 1 calc R U . . .
C60 C 0.2499(2) 0.56143(9) -0.04337(10) 0.0371(4) Uani 1 1 d . . . . .
C64 C 0.6578(3) 0.85562(13) 0.12709(14) 0.0608(6) Uani 1 1 d . . . . .
H64 H 0.7096 0.8101 0.1316 0.073 Uiso 1 1 calc R U . . .
C68 C 0.5935(3) 0.64524(9) 0.21817(10) 0.0387(4) Uani 1 1 d . . . . .
C72 C 0.4598(3) 0.86469(10) 0.11724(11) 0.0459(4) Uani 1 1 d . . . . .
C76 C 0.5082(6) 0.99055(14) 0.1115(2) 0.0980(11) Uani 1 1 d . . . . .
H76 H 0.4581 1.0362 0.1055 0.118 Uiso 1 1 calc R U . . .
C77 C 0.2789(3) 0.42885(11) 0.15616(14) 0.0581(5) Uani 1 1 d . . . . .
H77 H 0.2854 0.4016 0.2020 0.070 Uiso 1 1 calc R U . . .
C81 C 0.7795(4) 0.91333(18) 0.13028(18) 0.0891(9) Uani 1 1 d . . . . .
H81 H 0.9128 0.9068 0.1382 0.107 Uiso 1 1 calc R U . . .
C88 C 0.3842(4) 0.93229(12) 0.11006(15) 0.0693(6) Uani 1 1 d . . . . .
H88 H 0.2511 0.9391 0.1043 0.083 Uiso 1 1 calc R U . . .
C89 C 0.7043(6) 0.97991(18) 0.1219(2) 0.1056(12) Uani 1 1 d . . . . .
H89 H 0.7869 1.0187 0.1232 0.127 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
Cu2 O4 1.9499(13) . ?
Cu2 O7 1.9627(12) . ?
Cu2 N28 2.0099(15) . ?
Cu2 N2 2.0148(14) . ?
Cu2 O11 2.2637(14) . ?
O4 C49 1.276(2) . ?
O7 C68 1.268(2) . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8499 . ?
O18 C68 1.247(2) . ?
O20 C49 1.235(2) . ?
N2 C48 1.338(2) . ?
N2 C60 1.344(2) . ?
N28 C58 1.337(2) . ?
N28 C36 1.353(2) . ?
C3 C43 1.366(3) . ?
C3 C26 1.374(3) . ?
C3 H3 0.9300 . ?
C5 C21 1.385(3) . ?
C5 C8 1.388(2) . ?
C5 C68 1.500(2) . ?
C8 C20 1.381(3) . ?
C8 H8 0.9300 . ?
C13 C77 1.371(3) . ?
C13 C17 1.375(3) . ?
C13 H13 0.9300 . ?
C17 C36 1.382(3) . ?
C17 H17 0.9300 . ?
C20 C40 1.376(3) . ?
C20 H20 0.9300 . ?
C21 C27 1.381(3) . ?
C21 H21 0.9300 . ?
C26 C60 1.387(2) . ?
C26 H26 0.9300 . ?
C27 C40 1.377(4) . ?
C27 H27 0.9300 . ?
C36 C60 1.478(3) . ?
C40 H40 0.9300 . ?
C43 C48 1.384(3) . ?
C43 H43 0.9300 . ?
C48 H48 0.9300 . ?
C49 C72 1.504(3) . ?
C58 C77 1.377(3) . ?
C58 H58 0.9300 . ?
C64 C81 1.376(3) . ?
C64 C72 1.380(3) . ?
C64 H64 0.9300 . ?
C72 C88 1.378(3) . ?
C76 C89 1.371(5) . ?
C76 C88 1.397(4) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C81 C89 1.360(5) . ?
C81 H81 0.9300 . ?
C88 H88 0.9300 . ?
C89 H89 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
O4 Cu2 O7 90.57(5) . . ?
O4 Cu2 N28 166.60(6) . . ?
O7 Cu2 N28 93.74(6) . . ?
O4 Cu2 N2 92.68(6) . . ?
O7 Cu2 N2 166.06(6) . . ?
N28 Cu2 N2 80.24(6) . . ?
O4 Cu2 O11 91.85(6) . . ?
O7 Cu2 O11 97.48(5) . . ?
N28 Cu2 O11 100.15(6) . . ?
N2 Cu2 O11 95.97(6) . . ?
C49 O4 Cu2 126.74(12) . . ?
C68 O7 Cu2 109.80(11) . . ?
Cu2 O11 H11A 109.5 . . ?
Cu2 O11 H11B 109.2 . . ?
H11A O11 H11B 109.5 . . ?
C48 N2 C60 118.96(16) . . ?
C48 N2 Cu2 125.59(13) . . ?
C60 N2 Cu2 115.44(12) . . ?
C58 N28 C36 118.85(17) . . ?
C58 N28 Cu2 125.81(13) . . ?
C36 N28 Cu2 115.26(12) . . ?
C43 C3 C26 119.96(18) . . ?
C43 C3 H3 120.0 . . ?
C26 C3 H3 120.0 . . ?
C21 C5 C8 119.21(17) . . ?
C21 C5 C68 120.84(17) . . ?
C8 C5 C68 119.95(16) . . ?
C20 C8 C5 120.69(19) . . ?
C20 C8 H8 119.7 . . ?
C5 C8 H8 119.7 . . ?
C77 C13 C17 119.4(2) . . ?
C77 C13 H13 120.3 . . ?
C17 C13 H13 120.3 . . ?
C13 C17 C36 119.28(19) . . ?
C13 C17 H17 120.4 . . ?
C36 C17 H17 120.4 . . ?
C40 C20 C8 119.6(2) . . ?
C40 C20 H20 120.2 . . ?
C8 C20 H20 120.2 . . ?
C27 C21 C5 119.8(2) . . ?
C27 C21 H21 120.1 . . ?
C5 C21 H21 120.1 . . ?
C3 C26 C60 119.06(19) . . ?
C3 C26 H26 120.5 . . ?
C60 C26 H26 120.5 . . ?
C40 C27 C21 120.6(2) . . ?
C40 C27 H27 119.7 . . ?
C21 C27 H27 119.7 . . ?
N28 C36 C17 121.21(18) . . ?
N28 C36 C60 114.39(15) . . ?
C17 C36 C60 124.39(16) . . ?
C20 C40 C27 120.1(2) . . ?
C20 C40 H40 119.9 . . ?
C27 C40 H40 119.9 . . ?
C3 C43 C48 118.4(2) . . ?
C3 C43 H43 120.8 . . ?
C48 C43 H43 120.8 . . ?
N2 C48 C43 122.4(2) . . ?
N2 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
O20 C49 O4 126.15(17) . . ?
O20 C49 C72 119.14(16) . . ?
O4 C49 C72 114.71(16) . . ?
N28 C58 C77 122.2(2) . . ?
N28 C58 H58 118.9 . . ?
C77 C58 H58 118.9 . . ?
N2 C60 C26 121.20(18) . . ?
N2 C60 C36 114.47(14) . . ?
C26 C60 C36 124.33(17) . . ?
C81 C64 C72 120.6(3) . . ?
C81 C64 H64 119.7 . . ?
C72 C64 H64 119.7 . . ?
O18 C68 O7 123.32(17) . . ?
O18 C68 C5 119.85(17) . . ?
O7 C68 C5 116.83(15) . . ?
C88 C72 C64 119.4(2) . . ?
C88 C72 C49 120.1(2) . . ?
C64 C72 C49 120.55(18) . . ?
C89 C76 C88 119.5(3) . . ?
C89 C76 H76 120.2 . . ?
C88 C76 H76 120.2 . . ?
C13 C77 C58 119.1(2) . . ?
C13 C77 H77 120.5 . . ?
C58 C77 H77 120.5 . . ?
C89 C81 C64 119.9(3) . . ?
C89 C81 H81 120.1 . . ?
C64 C81 H81 120.1 . . ?
C72 C88 C76 119.8(3) . . ?
C72 C88 H88 120.1 . . ?
C76 C88 H88 120.1 . . ?
C81 C89 C76 120.8(3) . . ?
C81 C89 H89 119.6 . . ?
C76 C89 H89 119.6 . . ?

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
C21 C5 C8 C20 -0.2(3) . . . . ?
C68 C5 C8 C20 179.35(18) . . . . ?
C77 C13 C17 C36 -0.3(3) . . . . ?
C5 C8 C20 C40 -0.7(3) . . . . ?
C8 C5 C21 C27 0.4(3) . . . . ?
C68 C5 C21 C27 -179.20(19) . . . . ?
C43 C3 C26 C60 -0.2(3) . . . . ?
C5 C21 C27 C40 0.3(4) . . . . ?
C58 N28 C36 C17 0.1(2) . . . . ?
Cu2 N28 C36 C17 177.03(13) . . . . ?
C58 N28 C36 C60 179.54(15) . . . . ?
Cu2 N28 C36 C60 -3.54(18) . . . . ?
C13 C17 C36 N28 0.2(3) . . . . ?
C13 C17 C36 C60 -179.19(17) . . . . ?
C8 C20 C40 C27 1.4(4) . . . . ?
C21 C27 C40 C20 -1.3(4) . . . . ?
C26 C3 C43 C48 1.4(3) . . . . ?
C60 N2 C48 C43 -0.1(3) . . . . ?
Cu2 N2 C48 C43 178.55(16) . . . . ?
C3 C43 C48 N2 -1.3(3) . . . . ?
Cu2 O4 C49 O20 -22.5(3) . . . . ?
Cu2 O4 C49 C72 157.88(13) . . . . ?
C36 N28 C58 C77 -0.3(3) . . . . ?
Cu2 N28 C58 C77 -176.89(15) . . . . ?
C48 N2 C60 C26 1.4(3) . . . . ?
Cu2 N2 C60 C26 -177.44(13) . . . . ?
C48 N2 C60 C36 -178.27(15) . . . . ?
Cu2 N2 C60 C36 2.92(18) . . . . ?
C3 C26 C60 N2 -1.2(3) . . . . ?
C3 C26 C60 C36 178.41(17) . . . . ?
N28 C36 C60 N2 0.4(2) . . . . ?
C17 C36 C60 N2 179.81(16) . . . . ?
N28 C36 C60 C26 -179.22(16) . . . . ?
C17 C36 C60 C26 0.2(3) . . . . ?
Cu2 O7 C68 O18 -9.0(2) . . . . ?
Cu2 O7 C68 C5 171.24(11) . . . . ?
C21 C5 C68 O18 -7.0(3) . . . . ?
C8 C5 C68 O18 173.45(17) . . . . ?
C21 C5 C68 O7 172.79(17) . . . . ?
C8 C5 C68 O7 -6.8(2) . . . . ?
C81 C64 C72 C88 0.4(3) . . . . ?
C81 C64 C72 C49 -179.6(2) . . . . ?
O20 C49 C72 C88 -34.7(3) . . . . ?
O4 C49 C72 C88 145.0(2) . . . . ?
O20 C49 C72 C64 145.3(2) . . . . ?
O4 C49 C72 C64 -35.0(3) . . . . ?
C17 C13 C77 C58 0.1(3) . . . . ?
N28 C58 C77 C13 0.2(3) . . . . ?
C72 C64 C81 C89 -1.5(4) . . . . ?
C64 C72 C88 C76 1.0(4) . . . . ?
C49 C72 C88 C76 -179.0(2) . . . . ?
C89 C76 C88 C72 -1.5(4) . . . . ?
C64 C81 C89 C76 1.1(5) . . . . ?
C88 C76 C89 C81 0.4(5) . . . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.050

