# Electronic Supplementary Material (ESI) for ChemComm.
# 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_CuVF6
_database_code_depnum_ccdc_archive 'CCDC 1494074'
_audit_update_record             
;
2016-07-16 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           'manual editing of SHELXL-97 cif file'

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu 2+, V F6 2-, 2(C4 H4 N2), 4(H2 O)'
_chemical_formula_sum            'C8 H16 Cu F6 N4 O4 V'
_chemical_formula_weight         460.73

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n b m'
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_Int_Tables_number      125

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

_cell_length_a                   9.7325(2)
_cell_length_b                   9.7325(2)
_cell_length_c                   8.21540(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     778.18(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4845
_cell_measurement_theta_min      2.479
_cell_measurement_theta_max      31.616

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7817
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'

_exptl_special_details           
; 
The data collection nominally covered over a hemisphere of reciprocal
space by a combination of three sets of exposures; each set had a
different φ angle for the crystal and each exposure covered 0.3° in ω.
The crystal-to-detector distance was 5.000 cm. 
;

_diffrn_radiation_probe          x-ray
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '3-circle goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9707
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0093
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         31.68
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        31.68
_diffrn_measured_fraction_theta_full 0.999

_reflns_number_total             719
_reflns_number_gt                626
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+0.9564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         719
_refine_ls_number_parameters     37
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.075

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.2500 0.0000 0.00638(12) Uani 1 8 d S . .
V1 V 0.2500 0.2500 0.5000 0.01838(16) Uani 1 8 d S . .
N1 N 0.10103(10) 0.10103(10) 0.0000 0.0080(2) Uani 1 2 d S . .
C1 C 0.08832(12) 0.01257(12) 0.12365(14) 0.0148(2) Uani 1 1 d . . .
H1 H 0.1496 0.0189 0.2134 0.018 Uiso 1 1 calc R . .
F1 F 0.2500 0.2500 0.2724(2) 0.0152(3) Uani 1 4 d S . .
F2 F 0.44804(13) 0.2500 0.5000 0.0281(3) Uani 1 2 d S . .
O1 O 0.15016(12) 0.65016(12) 0.31329(19) 0.0238(3) Uani 1 2 d SD . .
H1A H 0.1790(19) 0.5850(17) 0.367(2) 0.029 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.00499(14) 0.00499(14) 0.00918(18) 0.000 0.000 0.000
V1 0.0190(2) 0.0190(2) 0.0172(3) 0.000 0.000 0.000
N1 0.0074(3) 0.0074(3) 0.0093(5) -0.0001(3) 0.0001(3) 0.0001(4)
C1 0.0150(5) 0.0150(5) 0.0143(4) 0.0054(4) -0.0060(4) -0.0062(4)
F1 0.0169(5) 0.0169(5) 0.0118(6) 0.000 0.000 0.000
F2 0.0141(5) 0.0486(9) 0.0214(5) 0.0039(5) 0.000 0.000
O1 0.0220(4) 0.0220(4) 0.0273(7) 0.0035(4) 0.0035(4) 0.0073(5)

_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 2.0503(13) 2 ?
Cu1 N1 2.0503(13) 4 ?
Cu1 N1 2.0503(13) 3 ?
Cu1 N1 2.0504(13) . ?
Cu1 F1 2.2378(16) 5 ?
Cu1 F1 2.2378(16) . ?
V1 F1 1.8699(16) 5_556 ?
V1 F1 1.8699(16) . ?
V1 F2 1.9274(13) 3 ?
V1 F2 1.9274(13) . ?
V1 F2 1.9275(13) 2 ?
V1 F2 1.9275(13) 4 ?
N1 C1 1.3373(13) . ?
N1 C1 1.3373(13) 7 ?
C1 C1 1.389(2) 15 ?
C1 H1 0.9500 . ?
O1 H1A 0.824(13) . ?

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 90.0 2 4 ?
N1 Cu1 N1 90.0 2 3 ?
N1 Cu1 N1 180.0 4 3 ?
N1 Cu1 N1 180.0 2 . ?
N1 Cu1 N1 90.0 4 . ?
N1 Cu1 N1 90.0 3 . ?
N1 Cu1 F1 90.0 2 5 ?
N1 Cu1 F1 90.0 4 5 ?
N1 Cu1 F1 90.0 3 5 ?
N1 Cu1 F1 90.0 . 5 ?
N1 Cu1 F1 90.0 2 . ?
N1 Cu1 F1 90.0 4 . ?
N1 Cu1 F1 90.0 3 . ?
N1 Cu1 F1 90.0 . . ?
F1 Cu1 F1 180.0 5 . ?
F1 V1 F1 180.0 5_556 . ?
F1 V1 F2 90.0 5_556 3 ?
F1 V1 F2 90.0 . 3 ?
F1 V1 F2 90.0 5_556 . ?
F1 V1 F2 90.0 . . ?
F2 V1 F2 90.0 3 . ?
F1 V1 F2 90.0 5_556 2 ?
F1 V1 F2 90.0 . 2 ?
F2 V1 F2 90.0 3 2 ?
F2 V1 F2 180.0 . 2 ?
F1 V1 F2 90.0 5_556 4 ?
F1 V1 F2 90.0 . 4 ?
F2 V1 F2 180.0 3 4 ?
F2 V1 F2 90.0 . 4 ?
F2 V1 F2 90.0 2 4 ?
C1 N1 C1 117.25(13) . 7 ?
C1 N1 Cu1 121.38(7) . . ?
C1 N1 Cu1 121.38(7) 7 . ?
N1 C1 C1 121.38(7) . 15 ?
N1 C1 H1 119.3 . . ?
C1 C1 H1 119.3 15 . ?
V1 F1 Cu1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 N1 C1 0(62) 2 . . . ?
N1 Cu1 N1 C1 -117.17(6) 4 . . . ?
N1 Cu1 N1 C1 62.83(6) 3 . . . ?
F1 Cu1 N1 C1 152.83(6) 5 . . . ?
F1 Cu1 N1 C1 -27.17(6) . . . . ?
N1 Cu1 N1 C1 62.84(6) 4 . . 7 ?
N1 Cu1 N1 C1 -117.16(6) 3 . . 7 ?
F1 Cu1 N1 C1 -27.16(6) 5 . . 7 ?
F1 Cu1 N1 C1 152.84(6) . . . 7 ?
Cu1 N1 C1 C1 180.0 . . . 15 ?
####################################################################### 
# 
# 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_CuGaF6
_database_code_depnum_ccdc_archive 'CCDC 1494075'
_audit_update_record             
;
2016-07-16 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           'manual editing of SHELXL-97 cif file'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu 2+, Ga F6 3-, 2(C4 H4 N2), 3(H2 O), H3 O +'
_chemical_formula_sum            'C8 H17 Cu F6 Ga N4 O4'
_chemical_formula_weight         479.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n b m'
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_Int_Tables_number      125

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

_cell_length_a                   9.7134(2)
_cell_length_b                   9.7134(2)
_cell_length_c                   8.2415(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     777.59(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5800
_cell_measurement_theta_min      2.471
_cell_measurement_theta_max      32.357

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'

_exptl_special_details           
; 
The data collection nominally covered over a hemisphere of reciprocal
space by a combination of three sets of exposures; each set had a
different φ angle for the crystal and each exposure covered 0.3° in ω.
The crystal-to-detector distance was 5.000 cm. 
;

_diffrn_radiation_probe          x-ray
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '3-circle goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            9957
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0079
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         32.55
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        32.55
_diffrn_measured_fraction_theta_full 0.988

_reflns_number_total             761
_reflns_number_gt                669
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0272P)²+0.5824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         761
_refine_ls_number_parameters     37
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.082

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.2500 0.0000 0.00630(10) Uani 1 8 d S . .
Ga1 Ga 0.2500 0.2500 0.5000 0.00702(9) Uani 1 8 d S . .
N1 N 0.10110(9) 0.10110(9) 0.0000 0.0086(2) Uani 1 2 d S . .
C1 C 0.08787(12) 0.01336(12) 0.12399(14) 0.0147(2) Uani 1 1 d . . .
H1 H 0.1488 0.0203 0.2138 0.018 Uiso 1 1 calc R . .
F1 F 0.2500 0.2500 0.27134(17) 0.0127(3) Uani 1 4 d S . .
F2 F 0.44598(12) 0.2500 0.5000 0.0230(2) Uani 1 2 d S . .
O1 O 0.14979(11) 0.64979(11) 0.31768(17) 0.0225(3) Uani 1 2 d SD . .
H1A H 0.1818(18) 0.5874(16) 0.3725(19) 0.027 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.00532(11) 0.00532(11) 0.00825(16) 0.000 0.000 0.000
Ga1 0.00735(11) 0.00735(11) 0.00636(15) 0.000 0.000 0.000
N1 0.0078(3) 0.0078(3) 0.0103(5) -0.0001(3) 0.0001(3) 0.0000(4)
C1 0.0144(5) 0.0147(5) 0.0151(4) 0.0049(4) -0.0059(4) -0.0063(4)
F1 0.0154(4) 0.0154(4) 0.0072(5) 0.000 0.000 0.000
F2 0.0118(5) 0.0378(7) 0.0194(5) 0.0021(5) 0.000 0.000
O1 0.0216(4) 0.0216(4) 0.0243(6) 0.0046(4) 0.0046(4) 0.0080(5)

_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 2.0454(13) . ?
Cu1 N1 2.0454(13) 2 ?
Cu1 N1 2.0454(13) 4 ?
Cu1 N1 2.0454(13) 3 ?
Cu1 F1 2.2362(14) 5 ?
Cu1 F1 2.2362(14) . ?
Ga1 F1 1.8845(14) . ?
Ga1 F1 1.8845(14) 5_556 ?
Ga1 F2 1.9036(11) 2 ?
Ga1 F2 1.9036(11) 4 ?
Ga1 F2 1.9036(11) . ?
Ga1 F2 1.9036(11) 3 ?
N1 C1 1.3369(13) . ?
N1 C1 1.3369(13) 7 ?
C1 C1 1.391(2) 15 ?
C1 H1 0.9500 . ?
O1 H1A 0.817(12) . ?

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 180.00(4) . 2 ?
N1 Cu1 N1 90.0 . 4 ?
N1 Cu1 N1 90.0 2 4 ?
N1 Cu1 N1 90.0 . 3 ?
N1 Cu1 N1 90.0 2 3 ?
N1 Cu1 N1 180.0 4 3 ?
N1 Cu1 F1 90.0 . 5 ?
N1 Cu1 F1 90.0 2 5 ?
N1 Cu1 F1 90.0 4 5 ?
N1 Cu1 F1 90.0 3 5 ?
N1 Cu1 F1 90.0 . . ?
N1 Cu1 F1 90.0 2 . ?
N1 Cu1 F1 90.0 4 . ?
N1 Cu1 F1 90.0 3 . ?
F1 Cu1 F1 180.0 5 . ?
F1 Ga1 F1 180.0 . 5_556 ?
F1 Ga1 F2 90.0 . 2 ?
F1 Ga1 F2 90.0 5_556 2 ?
F1 Ga1 F2 90.0 . 4 ?
F1 Ga1 F2 90.0 5_556 4 ?
F2 Ga1 F2 90.0 2 4 ?
F1 Ga1 F2 90.0 . . ?
F1 Ga1 F2 90.0 5_556 . ?
F2 Ga1 F2 180.0 2 . ?
F2 Ga1 F2 90.0 4 . ?
F1 Ga1 F2 90.0 . 3 ?
F1 Ga1 F2 90.0 5_556 3 ?
F2 Ga1 F2 90.0 2 3 ?
F2 Ga1 F2 180.0 4 3 ?
F2 Ga1 F2 90.0 . 3 ?
C1 N1 C1 117.50(13) . 7 ?
C1 N1 Cu1 121.25(7) . . ?
C1 N1 Cu1 121.25(7) 7 . ?
N1 C1 C1 121.25(7) . 15 ?
N1 C1 H1 119.4 . . ?
C1 C1 H1 119.4 15 . ?
Ga1 F1 Cu1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 N1 C1 -116.60(6) 4 . . . ?
N1 Cu1 N1 C1 63.40(6) 3 . . . ?
F1 Cu1 N1 C1 153.40(6) 5 . . . ?
F1 Cu1 N1 C1 -26.60(6) . . . . ?
N1 Cu1 N1 C1 63.40(6) 4 . . 7 ?
N1 Cu1 N1 C1 -116.60(6) 3 . . 7 ?
F1 Cu1 N1 C1 -26.60(6) 5 . . 7 ?
F1 Cu1 N1 C1 153.40(6) . . . 7 ?
C1 N1 C1 C1 0.0 7 . . 15 ?
Cu1 N1 C1 C1 180.0 . . . 15 ?
