# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ju_206b
_database_code_depnum_ccdc_archive 'CCDC 1532837'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H6 F12 N4, 2(C H4 O)'
_chemical_formula_sum            'C18 H14 F12 N4 O2'
_chemical_formula_weight         546.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.8990(5)
_cell_length_b                   14.7907(7)
_cell_length_c                   8.9987(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.494(2)
_cell_angle_gamma                90
_cell_volume                     1102.06(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5311
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.05

_exptl_crystal_description       'block crystal'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12273
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_full        25.077
_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             1026
_reflns_number_gt                864
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 4.1'
_computing_publication_material  Word
_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)+(0.0366P)²+1.4120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1026
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.002
_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
F1 F 0.60196(11) 0.20342(6) 0.88063(11) 0.0254(3) Uani 1 1 d . . . . .
F2 F 0.42025(12) 0.30659(6) 0.82799(11) 0.0266(3) Uani 1 1 d . . . . .
F3 F 0.35445(12) 0.16949(6) 0.75137(11) 0.0290(3) Uani 1 1 d . . . . .
O1 O 0.5194(2) 0.500000 0.74112(19) 0.0268(4) Uani 1 2 d S T P . .
H1 H 0.517995 0.547666 0.689865 0.040 Uiso 0.5 1 calc R U P . .
N1 N 0.49033(15) 0.34004(8) 0.57018(14) 0.0162(3) Uani 1 1 d . . . . .
H1A H 0.482352 0.388224 0.624176 0.019 Uiso 0.5 1 calc R U P . .
C1 C 0.48515(17) 0.25371(9) 0.61466(18) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.500000 0.19504(14) 0.500000 0.0150(4) Uani 1 2 d S T P . .
C3 C 0.46554(18) 0.23320(10) 0.76856(18) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.500000 0.09475(14) 0.500000 0.0148(4) Uani 1 2 d S T P . .
C5 C 0.38807(18) 0.04692(10) 0.37538(18) 0.0182(3) Uani 1 1 d . . . . .
H5 H 0.310859 0.078749 0.289421 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6578(3) 0.500000 0.8849(3) 0.0349(6) Uani 1 2 d S T P . .
H6A H 0.638173 0.460735 0.963595 0.052 Uiso 0.5 1 calc R U P . .
H6B H 0.679307 0.561709 0.927021 0.052 Uiso 0.5 1 calc R U P . .
H6C H 0.751268 0.477556 0.863036 0.052 Uiso 0.5 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
F1 C3 1.3371(18) . ?
F2 C3 1.3359(18) . ?
F3 C3 1.3331(18) . ?
O1 C6 1.422(3) . ?
O1 H1 0.8400 . ?
O1 H1 0.84(3) 6_565 ?
N1 N1 1.336(2) 2_656 ?
N1 C1 1.3440(19) . ?
N1 H1A 0.8800 . ?
C1 C2 1.3910(19) . ?
C1 C3 1.489(2) . ?
C2 C4 1.483(3) . ?
C4 C5 1.3898(18) 2_656 ?
C4 C5 1.3898(18) . ?
C5 C5 1.388(3) 6 ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6A 0.98(2) 6_565 ?
C6 H6B 0.980(6) 6_565 ?
C6 H6C 0.980(14) 6_565 ?

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
C6 O1 H1 109.5 . . ?
C6 O1 H1 109.5(8) . 6_565 ?
H1 O1 H1 114.1 . 6_565 ?
N1 N1 C1 108.18(8) 2_656 . ?
N1 N1 H1A 125.9 2_656 . ?
C1 N1 H1A 125.9 . . ?
N1 C1 C2 110.41(13) . . ?
N1 C1 C3 119.93(13) . . ?
C2 C1 C3 129.65(13) . . ?
C1 C2 C1 102.81(18) . 2_656 ?
C1 C2 C4 128.59(9) . . ?
C1 C2 C4 128.60(9) 2_656 . ?
F3 C3 F2 107.53(12) . . ?
F3 C3 F1 106.52(12) . . ?
F2 C3 F1 106.82(12) . . ?
F3 C3 C1 111.76(12) . . ?
F2 C3 C1 111.24(12) . . ?
F1 C3 C1 112.65(12) . . ?
C5 C4 C5 118.81(19) 2_656 . ?
C5 C4 C2 120.60(10) 2_656 . ?
C5 C4 C2 120.60(10) . . ?
C4 C5 C5 120.60(10) . 6 ?
C4 C5 H5 119.7 . . ?
C5 C5 H5 119.7 6 . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C6 H6A 109.5(4) . 6_565 ?
H6A C6 H6A 72.7 . 6_565 ?
H6B C6 H6A 39.6 . 6_565 ?
H6C C6 H6A 137.3 . 6_565 ?
O1 C6 H6B 109.47(13) . 6_565 ?
H6A C6 H6B 39.6 . 6_565 ?
H6B C6 H6B 137.3 . 6_565 ?
H6C C6 H6B 72.7 . 6_565 ?
H6A C6 H6B 109.5 6_565 6_565 ?
O1 C6 H6C 109.5(3) . 6_565 ?
H6A C6 H6C 137.3 . 6_565 ?
H6B C6 H6C 72.7 . 6_565 ?
H6C C6 H6C 39.6 . 6_565 ?
H6A C6 H6C 109.5 6_565 6_565 ?
H6B C6 H6C 109.5 6_565 6_565 ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_CFA-4
_database_code_depnum_ccdc_archive 'CCDC 1532600'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H12 Cu5 F36 N12 1-,Cu 1+, 4.75(C3 H7 N O)'
_chemical_formula_sum            'C62.25 H45.25 Cu6 F36 N16.75 O4.75'
_chemical_formula_weight         2169.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0056 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.1643 1.8638 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0276 0.0166 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0104 0.0054 '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'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'

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

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

_cell_length_a                   23.630(5)
_cell_length_b                   23.630(5)
_cell_length_c                   41.390(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_volume                     20015(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    473
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      25.34

_exptl_crystal_description       'hexagonal prisms'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             6432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.856
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.88561
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PX 14.2 beamline BESSY II'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       φ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81573
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         36.162
_diffrn_reflns_theta_full        32.098
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             15739
_reflns_number_gt                9132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'marCCD 1994-2002'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 4.1'
_computing_publication_material  Word
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15739
_refine_ls_number_parameters     528
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1656
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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 0.72274(2) 0.44548(4) 0.750000 0.0741(2) Uani 1 2 d S T P . .
Cu2 Cu 0.666667 0.333333 0.69771(3) 0.0725(3) Uani 1 3 d S T P . .
Cu3 Cu 0.333333 0.666667 0.63151(3) 0.0868(3) Uani 1 3 d S T P . .
Cu4 Cu 0.28977(3) 0.55695(2) 0.57870(2) 0.0794(2) Uani 1 1 d . . . . .
Cu5 Cu 0.333333 0.666667 0.52554(3) 0.0775(3) Uani 1 3 d S T P E .
F1A F 0.598(2) 0.346(3) 0.6403(7) 0.164(9) Uani 0.56(11) 1 d . U P A 1
F1B F 0.5877(16) 0.3253(17) 0.6402(8) 0.124(8) Uani 0.44(11) 1 d . U P A 2
F3 F 0.5021(3) 0.3096(3) 0.66336(13) 0.186(2) Uani 1 1 d . . . . .
F2A F 0.565(4) 0.399(3) 0.6267(7) 0.201(13) Uani 0.43(7) 1 d . U P A 1
F2B F 0.5340(15) 0.3810(12) 0.6327(7) 0.146(8) Uani 0.57(7) 1 d . U P A 2
F4 F 0.6038(3) 0.5482(3) 0.74501(12) 0.172(2) Uani 1 1 d . . . . .
F6A F 0.691(3) 0.541(2) 0.7600(12) 0.158(12) Uani 0.41(7) 1 d . U P B 1
F6B F 0.6713(11) 0.5361(10) 0.7687(5) 0.128(5) Uani 0.59(7) 1 d . U P B 2
F5A F 0.6943(3) 0.5956(2) 0.72423(11) 0.181(2) Uani 1 1 d . . . . .
F7A F 0.5023(7) 0.7023(9) 0.6671(5) 0.231(12) Uani 0.71(3) 1 d . U P C 1
F7B F 0.4972(17) 0.657(2) 0.6854(9) 0.187(17) Uani 0.29(3) 1 d . U P C 2
F8A F 0.4111(6) 0.6725(6) 0.6888(3) 0.173(4) Uani 0.86(2) 1 d . U P C 1
F8B F 0.456(3) 0.713(3) 0.6692(14) 0.14(2) Uani 0.14(2) 1 d . U P C 2
F9 F 0.4528(6) 0.6172(5) 0.70225(19) 0.253(6) Uani 1 1 d . . . C 2
F10A F 0.3600(14) 0.4812(12) 0.5626(4) 0.186(10) Uani 0.47(5) 1 d . U P D 1
F10B F 0.3363(13) 0.4706(7) 0.5649(4) 0.134(7) Uani 0.53(5) 1 d . U P D 2
F11 F 0.4240(2) 0.4709(2) 0.58466(10) 0.1512(17) Uani 1 1 d . . . . .
F12 F 0.3291(3) 0.4172(2) 0.60433(11) 0.176(2) Uani 1 1 d . . . . .
F14 F 0.1605(2) 0.4606(2) 0.59684(10) 0.1607(19) Uani 1 1 d . . . . .
F13 F 0.1221(3) 0.3953(2) 0.55589(13) 0.192(2) Uani 1 1 d . . . . .
F15 F 0.0707(2) 0.4352(2) 0.57871(12) 0.170(2) Uani 1 1 d . . . . .
F16 F 0.1489(2) 0.5918(3) 0.45913(10) 0.165(2) Uani 1 1 d . . . . .
F17 F 0.1801(3) 0.6694(3) 0.49112(12) 0.192(2) Uani 1 1 d . . . . .
F18A F 0.2493(2) 0.6526(3) 0.46825(11) 0.146(2) Uani 0.890(9) 1 d . U P E 1
F18B F 0.250(2) 0.5847(19) 0.4838(8) 0.146(18) Uani 0.110(9) 1 d . U P E 2
N1 N 0.66157(18) 0.44565(18) 0.72079(9) 0.0728(10) Uani 1 1 d . . . . .
N2 N 0.63735(18) 0.39824(18) 0.69820(10) 0.0798(11) Uani 1 1 d . . . . .
N3 N 0.3741(2) 0.6112(2) 0.62987(11) 0.0919(13) Uani 1 1 d . . . . .
N4 N 0.35298(18) 0.56270(19) 0.60736(11) 0.0818(11) Uani 1 1 d . . . . .
N5 N 0.22539(17) 0.54859(17) 0.54895(9) 0.0756(11) Uani 1 1 d . . . . .
N6 N 0.24280(17) 0.59600(19) 0.52554(10) 0.0796(11) Uani 1 1 d . . . . .
C1 C 0.6357(2) 0.4828(2) 0.71622(12) 0.0758(13) Uani 1 1 d . . . . .
C2 C 0.5914(3) 0.4606(3) 0.69076(13) 0.0889(16) Uani 1 1 d . . . . .
C3 C 0.5942(3) 0.4057(3) 0.68047(12) 0.0842(14) Uani 1 1 d . . . . .
C4 C 0.5593(4) 0.3605(4) 0.65319(18) 0.113(2) Uani 1 1 d . . . . .
C5B C 0.6560(4) 0.5425(3) 0.73749(17) 0.111(2) Uani 1 1 d . . . . .
C6 C 0.5497(3) 0.4860(3) 0.67786(12) 0.0875(16) Uani 1 1 d . . . . .
C7 C 0.4795(3) 0.4447(4) 0.67563(14) 0.109(2) Uani 1 1 d . . . . .
H7 H 0.459700 0.401830 0.683031 0.131 Uiso 1 1 calc R U . . .
C8 C 0.4428(3) 0.4676(4) 0.66302(14) 0.106(2) Uani 1 1 d . . . . .
H8 H 0.397846 0.439971 0.661396 0.127 Uiso 1 1 calc R U . . .
C9 C 0.4702(3) 0.5319(3) 0.65227(12) 0.0860(14) Uani 1 1 d . . . . .
C10 C 0.5330(3) 0.5715(3) 0.65492(16) 0.112(2) Uani 1 1 d . . . . .
H10 H 0.550231 0.614845 0.648656 0.134 Uiso 1 1 calc R U . . .
C11 C 0.5762(3) 0.5508(4) 0.66707(16) 0.112(2) Uani 1 1 d . . . . .
H11 H 0.621008 0.579655 0.667842 0.134 Uiso 1 1 calc R U . . .
C12 C 0.4244(2) 0.5529(3) 0.63849(13) 0.0831(14) Uani 1 1 d . . . . .
C13 C 0.3834(2) 0.5290(2) 0.61233(11) 0.0744(13) Uani 1 1 d . . . . .
C14 C 0.4171(3) 0.6062(3) 0.64886(14) 0.0880(16) Uani 1 1 d . . . . .
C15 C 0.4481(5) 0.6518(6) 0.6753(2) 0.138(3) Uani 1 1 d . . . . .
C16 C 0.3685(4) 0.4754(3) 0.59180(17) 0.113(2) Uani 1 1 d . . . . .
C17 C 0.1608(2) 0.5051(2) 0.54600(12) 0.0793(13) Uani 1 1 d . . . . .
C18 C 0.1340(2) 0.5238(3) 0.52093(12) 0.0820(14) Uani 1 1 d . . . . .
C19 C 0.1873(2) 0.5793(3) 0.50951(13) 0.0829(15) Uani 1 1 d . . . . .
C20 C 0.1921(3) 0.6225(4) 0.48124(18) 0.113(2) Uani 1 1 d . . . . .
C21 C 0.1296(4) 0.4510(3) 0.56952(16) 0.114(2) Uani 1 1 d . . . . .
C22 C 0.0642(3) 0.4875(3) 0.50987(14) 0.0973(17) Uani 1 1 d . . . . .
C23 C 0.0303(3) 0.4216(3) 0.50501(16) 0.1085(19) Uani 1 1 d . . . . .
H23 H 0.050838 0.397515 0.508937 0.130 Uiso 1 1 calc R U . . .
C24 C 0.0321(3) 0.5246(4) 0.50546(14) 0.114(2) Uani 1 1 d . . . . .
H24 H 0.053633 0.569137 0.509809 0.136 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 N1 1.886(3) 11_656 ?
Cu1 N1 1.886(3) . ?
Cu2 N2 1.974(4) 3_665 ?
Cu2 N2 1.974(4) 2_655 ?
Cu2 N2 1.974(4) . ?
Cu3 N3 1.977(4) 3_565 ?
Cu3 N3 1.977(4) 2_665 ?
Cu3 N3 1.977(4) . ?
Cu4 N4 1.858(3) . ?
Cu4 N5 1.889(3) . ?
Cu5 N6 1.948(4) 3_565 ?
Cu5 N6 1.948(4) 2_665 ?
Cu5 N6 1.948(4) . ?
F1A C4 1.25(3) . ?
F1B C4 1.41(4) . ?
F3 C4 1.351(9) . ?
F2A C4 1.39(4) . ?
F2B C4 1.265(18) . ?
F4 C5B 1.343(9) . ?
F6A C5B 1.25(2) . ?
F6B C5B 1.369(18) . ?
F5A C5B 1.249(8) . ?
F7A C15 1.286(15) . ?
F7B C15 1.179(18) . ?
F7B F9 1.22(5) . ?
F8A C15 1.320(11) . ?
F8B C15 1.38(5) . ?
F9 C15 1.418(12) . ?
F10A C16 1.246(19) . ?
F10B C16 1.323(13) . ?
F11 C16 1.400(8) . ?
F12 C16 1.322(8) . ?
F14 C21 1.302(7) . ?
F13 C21 1.361(9) . ?
F15 C21 1.305(9) . ?
F16 C20 1.291(8) . ?
F17 C20 1.338(9) . ?
F18A C20 1.290(7) . ?
F18B N6 1.77(3) . ?
F18B C19 1.78(3) . ?
N1 C1 1.311(5) . ?
N1 N2 1.347(5) . ?
N2 C3 1.338(6) . ?
N3 C14 1.336(6) . ?
N3 N4 1.364(5) . ?
N4 C13 1.329(5) . ?
N5 C17 1.354(5) . ?
N5 N6 1.379(5) . ?
N6 C19 1.340(6) . ?
C1 C2 1.390(6) . ?
C1 C5B 1.521(7) . ?
C2 C3 1.396(7) . ?
C2 C6 1.486(6) . ?
C3 C4 1.489(8) . ?
C6 C11 1.408(9) . ?
C6 C7 1.448(9) . ?
C7 C8 1.337(7) . ?
C8 C9 1.393(9) . ?
C9 C10 1.305(8) . ?
C9 C12 1.510(6) . ?
C10 C11 1.425(8) . ?
C12 C13 1.372(6) . ?
C12 C14 1.420(7) . ?
C13 C16 1.416(7) . ?
C14 C15 1.452(9) . ?
C17 C18 1.398(6) . ?
C17 C21 1.477(7) . ?
C18 C19 1.371(7) . ?
C18 C22 1.500(7) . ?
C19 C20 1.520(8) . ?
C22 C23 1.362(9) . ?
C22 C24 1.429(9) . ?
C23 C23 1.306(10) 9_556 ?
C24 C24 1.388(10) 9_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 179.8(2) 11_656 . ?
N2 Cu2 N2 119.994(5) 3_665 2_655 ?
N2 Cu2 N2 119.987(6) 3_665 . ?
N2 Cu2 N2 119.987(6) 2_655 . ?
N3 Cu3 N3 119.883(17) 3_565 2_665 ?
N3 Cu3 N3 119.882(18) 3_565 . ?
N3 Cu3 N3 119.885(19) 2_665 . ?
N4 Cu4 N5 178.08(17) . . ?
N6 Cu5 N6 120.000(4) 3_565 2_665 ?
N6 Cu5 N6 119.998(1) 3_565 . ?
N6 Cu5 N6 120.002(1) 2_665 . ?
C15 F7B F9 73(2) . . ?
F7B F9 C15 52.5(10) . . ?
N6 F18B C19 44.3(7) . . ?
C1 N1 N2 108.1(4) . . ?
C1 N1 Cu1 135.1(3) . . ?
N2 N1 Cu1 116.8(3) . . ?
C3 N2 N1 107.8(4) . . ?
C3 N2 Cu2 133.2(3) . . ?
N1 N2 Cu2 119.0(3) . . ?
C14 N3 N4 107.5(4) . . ?
C14 N3 Cu3 133.1(4) . . ?
N4 N3 Cu3 119.1(3) . . ?
C13 N4 N3 108.6(4) . . ?
C13 N4 Cu4 135.3(3) . . ?
N3 N4 Cu4 116.1(3) . . ?
C17 N5 N6 108.6(3) . . ?
C17 N5 Cu4 132.9(3) . . ?
N6 N5 Cu4 118.4(3) . . ?
C19 N6 N5 104.9(4) . . ?
C19 N6 F18B 68.2(15) . . ?
N5 N6 F18B 125.1(14) . . ?
C19 N6 Cu5 138.2(3) . . ?
N5 N6 Cu5 116.7(3) . . ?
F18B N6 Cu5 88.8(13) . . ?
N1 C1 C2 111.7(4) . . ?
N1 C1 C5B 120.1(4) . . ?
C2 C1 C5B 128.2(5) . . ?
C1 C2 C3 101.9(4) . . ?
C1 C2 C6 130.2(5) . . ?
C3 C2 C6 127.9(5) . . ?
N2 C3 C2 110.4(4) . . ?
N2 C3 C4 120.3(5) . . ?
C2 C3 C4 129.2(5) . . ?
F1A C4 F3 116(3) . . ?
F2B C4 F3 95.5(17) . . ?
F1A C4 F2A 90(3) . . ?
F3 C4 F2A 124(3) . . ?
F2B C4 F1B 115.1(16) . . ?
F3 C4 F1B 98.8(15) . . ?
F1A C4 C3 107(2) . . ?
F2B C4 C3 115.4(8) . . ?
F3 C4 C3 110.6(7) . . ?
F2A C4 C3 106.7(19) . . ?
F1B C4 C3 117.3(12) . . ?
F5A C5B F6A 101(3) . . ?
F5A C5B F4 104.1(6) . . ?
F6A C5B F4 119(3) . . ?
F5A C5B F6B 115.2(10) . . ?
F4 C5B F6B 95.7(13) . . ?
F5A C5B C1 114.2(6) . . ?
F6A C5B C1 108.4(13) . . ?
F4 C5B C1 110.4(6) . . ?
F6B C5B C1 114.9(11) . . ?
C11 C6 C7 116.7(5) . . ?
C11 C6 C2 122.0(5) . . ?
C7 C6 C2 121.3(5) . . ?
C8 C7 C6 120.6(6) . . ?
C7 C8 C9 121.6(6) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 C12 122.7(6) . . ?
C8 C9 C12 117.5(5) . . ?
C9 C10 C11 122.5(6) . . ?
C6 C11 C10 118.7(6) . . ?
C13 C12 C14 103.3(4) . . ?
C13 C12 C9 129.5(5) . . ?
C14 C12 C9 127.1(5) . . ?
N4 C13 C12 110.9(4) . . ?
N4 C13 C16 118.4(4) . . ?
C12 C13 C16 130.6(4) . . ?
N3 C14 C12 109.7(4) . . ?
N3 C14 C15 120.2(5) . . ?
C12 C14 C15 130.2(5) . . ?
F7A C15 F8A 107.7(14) . . ?
F7B C15 F8B 110(3) . . ?
F7B C15 F9 55(3) . . ?
F8B C15 F9 137.6(18) . . ?
F7B C15 C14 116.6(12) . . ?
F7A C15 C14 112.8(10) . . ?
F8A C15 C14 114.2(7) . . ?
F8B C15 C14 112.8(13) . . ?
F9 C15 C14 108.8(9) . . ?
F10A C16 F12 115.3(14) . . ?
F12 C16 F10B 99.5(12) . . ?
F10A C16 F11 90.6(12) . . ?
F12 C16 F11 101.8(5) . . ?
F10B C16 F11 109.7(13) . . ?
F10A C16 C13 117.8(11) . . ?
F12 C16 C13 115.3(6) . . ?
F10B C16 C13 117.2(6) . . ?
F11 C16 C13 111.8(5) . . ?
N5 C17 C18 110.1(4) . . ?
N5 C17 C21 118.9(4) . . ?
C18 C17 C21 130.8(5) . . ?
C19 C18 C17 102.3(4) . . ?
C19 C18 C22 131.7(5) . . ?
C17 C18 C22 126.0(5) . . ?
N6 C19 C18 114.1(4) . . ?
N6 C19 C20 116.8(5) . . ?
C18 C19 C20 129.1(4) . . ?
N6 C19 F18B 67.5(14) . . ?
C18 C19 F18B 127.7(13) . . ?
C20 C19 F18B 73.3(15) . . ?
F18A C20 F16 109.3(6) . . ?
F18A C20 F17 105.6(6) . . ?
F16 C20 F17 104.3(6) . . ?
F18A C20 C19 113.3(5) . . ?
F16 C20 C19 113.4(6) . . ?
F17 C20 C19 110.3(6) . . ?
F14 C21 F15 102.8(6) . . ?
F14 C21 F13 108.6(7) . . ?
F15 C21 F13 103.9(6) . . ?
F14 C21 C17 115.3(5) . . ?
F15 C21 C17 116.0(6) . . ?
F13 C21 C17 109.3(6) . . ?
C23 C22 C24 119.5(5) . . ?
C23 C22 C18 123.3(6) . . ?
C24 C22 C18 117.2(6) . . ?
C23 C23 C22 122.0(3) 9_556 . ?
C24 C24 C22 118.4(4) 9_556 . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.040



