##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
  ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H18 Cu F2 N2 O2'
_chemical_formula_sum     'C26 H18 Cu F2 N2 O2'
_chemical_formula_iupac     '[Cu (C13 H9 FNO )2 ]'
_chemical_formula_weight     491.96
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.995(2)
_cell_length_b     10.462(2)
_cell_length_c     10.569(2)
_cell_angle_alpha     95.13(2)
_cell_angle_beta     92.48(2)
_cell_angle_gamma     105.23(2)
_cell_volume     1059.5(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     38
_cell_measurement_theta_min     5.34
_cell_measurement_theta_max     12.95
_cell_measurement_temperature     190(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max      .48
_exptl_crystal_size_mid      .24
_exptl_crystal_size_min      .23
_exptl_crystal_density_diffrn     1.542
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     502
_exptl_absorpt_coefficient_mu     1.075
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
(XPREP; SHELXL97)
;
_exptl_absorpt_correction_T_min      .766
_exptl_absorpt_correction_T_max      .810
_exptl_special_details
;
Two unique molecules were found in the triclinic unit cell. For both
molecules the Cu atom is located on a centre of symmetry.
;
_diffrn_ambient_temperature     190(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker P4'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4119
_diffrn_reflns_av_R_equivalents      .027
_diffrn_reflns_av_sigmaI/netI      .0287
_diffrn_reflns_theta_min     2.51
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max      .996
_diffrn_measured_fraction_theta_full      .996
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <1
_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.
;
_reflns_number_total     3722
_reflns_number_gt     2994
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .054
_refine_ls_R_factor_gt      .040
_refine_ls_wR_factor_ref      .115
_refine_ls_goodness_of_fit_ref     1.095
_refine_ls_restrained_S_all     1.095
_refine_ls_number_reflns     3722
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0489P)²+1.4057P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .005
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .43
_refine_diff_density_min      -.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F'  .0171  .0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu'  .3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Fait, 1991)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1  .0000  .0000  .0000  .03180(18) Uani d S 1 . . Cu
    F1  .5403(2)  .3450(2)  .4132(2)  .0608(7) Uani d . 1 . . F
    O1  -.1121(3)  -.1765(2)  -.0208(2)  .0401(6) Uani d . 1 . . O
    N1  .0790(3)  -.0260(3)  .1708(3)  .0322(6) Uani d . 1 . . N
    C1  -.1585(4)  -.3167(4)  .2835(4)  .0434(9) Uani d . 1 . . C
    H1A  -.1197  -.3006  .3669  .052 Uiso calc R 1 . . H
    C2  -.2672(4)  -.4260(4)  .2502(4)  .0501(10) Uani d . 1 . . C
    H2A  -.3026  -.4833  .3104  .060 Uiso calc R 1 . . H
    C3  -.3246(4)  -.4512(4)  .1257(4)  .0480(10) Uani d . 1 . . C
    H3A  -.3988  -.5258  .1026  .058 Uiso calc R 1 . . H
    C4  -.2725(4)  -.3664(4)  .0350(4)  .0430(9) Uani d . 1 . . C
    H4A  -.3120  -.3849  -.0481  .052 Uiso calc R 1 . . H
    C5  -.1606(4)  -.2529(3)  .0677(3)  .0342(8) Uani d . 1 . . C
    C6  -.1034(3)  -.2277(3)  .1951(3)  .0324(7) Uani d . 1 . . C
    C7  .0166(4)  -.1195(4)  .2368(3)  .0347(8) Uani d . 1 . . C
    H7A  .0532  -.1165  .3198  .042 Uiso calc R 1 . . H
    C8  .1982(4)  .0714(3)  .2344(3)  .0329(8) Uani d . 1 . . C
    C9  .3243(4)  .0975(4)  .1780(4)  .0414(9) Uani d . 1 . . C
    H9A  .3308  .0530  .0993  .050 Uiso calc R 1 . . H
    C10  .4403(4)  .1893(4)  .2384(4)  .0461(10) Uani d . 1 . . C
    H10A  .5253  .2065  .2019  .055 Uiso calc R 1 . . H
    C11  .4264(4)  .2541(4)  .3529(4)  .0441(9) Uani d . 1 . . C
    C12  .3046(4)  .2317(4)  .4109(3)  .0418(9) Uani d . 1 . . C
    H12A  .2992  .2776  .4892  .050 Uiso calc R 1 . . H
    C13  .1888(4)  .1391(4)  .3508(3)  .0375(8) Uani d . 1 . . C
    H13A  .1046  .1223  .3888  .045 Uiso calc R 1 . . H
    Cu1A  .0000  .5000  .5000  .03200(18) Uani d S 1 . . Cu
    F1A  .4334(3)  .7889(3)  .0701(2)  .0647(7) Uani d . 1 . . F
    O1A  -.1101(3)  .3268(2)  .5174(2)  .0442(7) Uani d . 1 . . O
    N1A  .0465(3)  .4422(3)  .3255(3)  .0317(6) Uani d . 1 . . N
    C1A  -.1974(4)  .1181(4)  .2119(4)  .0384(8) Uani d . 1 . . C
    H1AA  -.1726  .1173  .1281  .046 Uiso calc R 1 . . H
    C2A  -.2975(4)  .0130(4)  .2464(4)  .0437(9) Uani d . 1 . . C
    H2AA  -.3411  -.0582  .1867  .052 Uiso calc R 1 . . H
    C3A  -.3334(4)  .0139(4)  .3719(4)  .0458(9) Uani d . 1 . . C
    H3AA  -.4011  -.0576  .3959  .055 Uiso calc R 1 . . H
    C4A  -.2703(4)  .1190(4)  .4617(4)  .0432(9) Uani d . 1 . . C
    H4AA  -.2957  .1167  .5453  .052 Uiso calc R 1 . . H
    C5A  -.1685(4)  .2292(3)  .4290(3)  .0346(8) Uani d . 1 . . C
    C6A  -.1304(3)  .2285(3)  .3013(3)  .0318(7) Uani d . 1 . . C
    C7A  -.0223(3)  .3314(3)  .2597(3)  .0326(8) Uani d . 1 . . C
    H7AA  .0016  .3180  .1765  .039 Uiso calc R 1 . . H
    C8A  .1475(3)  .5310(3)  .2590(3)  .0321(7) Uani d . 1 . . C
    C9A  .2861(4)  .5714(4)  .3047(4)  .0412(9) Uani d . 1 . . C
    H9AA  .3140  .5404  .3784  .049 Uiso calc R 1 . . H
    C10A  .3830(4)  .6577(4)  .2407(4)  .0466(10) Uani d . 1 . . C
    H10B  .4762  .6841  .2700  .056 Uiso calc R 1 . . H
    C11A  .3388(4)  .7032(4)  .1336(4)  .0439(9) Uani d . 1 . . C
    C12A  .2026(4)  .6665(4)  .0866(3)  .0417(9) Uani d . 1 . . C
    H12B  .1756  .6995  .0137  .050 Uiso calc R 1 . . H
    C13A  .1063(4)  .5790(3)  .1502(3)  .0355(8) Uani d . 1 . . C
    H13B  .0135  .5524  .1195  .043 Uiso calc R 1 . . H
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 . 1.880(2) ?
    Cu1 N1 . 2.009(3) ?
    F1 C11 . 1.367(4) ?
    O1 C5 . 1.311(4) ?
    N1 C7 . 1.292(4) ?
    N1 C8 . 1.442(4) ?
    C1 C2 . 1.362(5) ?
    C1 C6 . 1.406(5) ?
    C2 C3 . 1.387(6) ?
    C3 C4 . 1.388(6) ?
    C4 C5 . 1.405(5) ?
    C5 C6 . 1.414(5) ?
    C6 C7 . 1.437(5) ?
    C8 C13 . 1.383(5) ?
    C8 C9 . 1.390(5) ?
    C9 C10 . 1.384(5) ?
    C10 C11 . 1.364(6) ?
    C11 C12 . 1.361(5) ?
    C12 C13 . 1.385(5) ?
    Cu1A O1A . 1.886(3) ?
    Cu1A N1A . 2.002(3) ?
    F1A C11A . 1.366(4) ?
    O1A C5A . 1.314(4) ?
    N1A C7A . 1.302(4) ?
    N1A C8A . 1.435(4) ?
    C1A C2A . 1.367(5) ?
    C1A C6A . 1.421(5) ?
    C2A C3A . 1.388(6) ?
    C3A C4A . 1.380(5) ?
    C4A C5A . 1.403(5) ?
    C5A C6A . 1.419(5) ?
    C6A C7A . 1.426(5) ?
    C8A C13A . 1.385(5) ?
    C8A C9A . 1.389(5) ?
    C9A C10A . 1.384(5) ?
    C10A C11A . 1.366(6) ?
    C11A C12A . 1.371(5) ?
    C12A C13A . 1.385(5) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 N1 . . 91.35(11) ?
    O1 Cu1 N1 2 . 88.65(11) ?
    C5 O1 Cu1 . . 128.2(2) ?
    C7 N1 C8 . . 116.2(3) ?
    C7 N1 Cu1 . . 122.4(2) ?
    C8 N1 Cu1 . . 120.9(2) ?
    C2 C1 C6 . . 121.6(4) ?
    C1 C2 C3 . . 119.4(4) ?
    C2 C3 C4 . . 120.8(4) ?
    C3 C4 C5 . . 120.6(4) ?
    O1 C5 C4 . . 119.0(3) ?
    O1 C5 C6 . . 122.8(3) ?
    C4 C5 C6 . . 118.2(3) ?
    C1 C6 C5 . . 119.4(3) ?
    C1 C6 C7 . . 117.8(3) ?
    C5 C6 C7 . . 122.7(3) ?
    N1 C7 C6 . . 126.7(3) ?
    C13 C8 C9 . . 119.6(3) ?
    C13 C8 N1 . . 120.9(3) ?
    C9 C8 N1 . . 119.6(3) ?
    C10 C9 C8 . . 120.4(4) ?
    C11 C10 C9 . . 118.2(4) ?
    C12 C11 C10 . . 123.2(4) ?
    C12 C11 F1 . . 118.2(4) ?
    C10 C11 F1 . . 118.6(4) ?
    C11 C12 C13 . . 118.6(4) ?
    C8 C13 C12 . . 120.1(3) ?
    O1A Cu1A O1A . 2_566 180.0 ?
    O1A Cu1A N1A . 2_566 88.64(11) ?
    O1A Cu1A N1A . . 91.36(11) ?
    N1A Cu1A N1A 2_566 . 180.0 ?
    C5A O1A Cu1A . . 129.4(2) ?
    C7A N1A C8A . . 115.8(3) ?
    C7A N1A Cu1A . . 123.1(2) ?
    C8A N1A Cu1A . . 120.5(2) ?
    C2A C1A C6A . . 121.4(3) ?
    C1A C2A C3A . . 119.1(3) ?
    C4A C3A C2A . . 121.2(4) ?
    C3A C4A C5A . . 121.1(4) ?
    O1A C5A C4A . . 119.3(3) ?
    O1A C5A C6A . . 122.6(3) ?
    C4A C5A C6A . . 118.1(3) ?
    C5A C6A C1A . . 119.1(3) ?
    C5A C6A C7A . . 122.6(3) ?
    C1A C6A C7A . . 118.2(3) ?
    N1A C7A C6A . . 127.2(3) ?
    C13A C8A C9A . . 119.6(3) ?
    C13A C8A N1A . . 120.0(3) ?
    C9A C8A N1A . . 120.4(3) ?
    C10A C9A C8A . . 120.2(4) ?
    C11A C10A C9A . . 118.6(4) ?
    F1A C11A C10A . . 119.1(4) ?
    F1A C11A C12A . . 118.2(4) ?
    C10A C11A C12A . . 122.7(4) ?
    C11A C12A C13A . . 118.4(4) ?
    C8A C13A C12A . . 120.4(3) ?
data_II
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
  ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H22 Cu F2 N2 O2'
_chemical_formula_sum     'C28 H22 Cu F2 N2 O2'
_chemical_formula_iupac     '[Cu(C14 H11 FNO )2 ]'
_chemical_formula_weight     520.02
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     10.7520(10)
_cell_length_b     7.8930(10)
_cell_length_c     27.391(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2324.6(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     44
_cell_measurement_theta_min     4.71
_cell_measurement_theta_max     12.41
_cell_measurement_temperature     150(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red-brown
_exptl_crystal_size_max      .58
_exptl_crystal_size_mid      .43
_exptl_crystal_size_min      .34
_exptl_crystal_density_diffrn     1.486
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1068
_exptl_absorpt_coefficient_mu      .985
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
(XPREP; SHELXL97)
;
_exptl_absorpt_correction_T_min      .656
_exptl_absorpt_correction_T_max      .777
_exptl_special_details
;
The F atom was found to be disordered (50:50) between the 3- and 5- sites
resulting from the possible rotation configurations of the ring at the
C-N bond.
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker P4'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2677
_diffrn_reflns_av_R_equivalents      .035
_diffrn_reflns_av_sigmaI/netI      .0298
_diffrn_reflns_theta_min     2.97
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max      .988
_diffrn_measured_fraction_theta_full      .988
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     1
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <1
_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.
;
_reflns_number_total     2026
_reflns_number_gt     1452
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .069
_refine_ls_R_factor_gt      .043
_refine_ls_wR_factor_ref      .121
_refine_ls_goodness_of_fit_ref     1.013
_refine_ls_restrained_S_all     1.013
_refine_ls_number_reflns     2026
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0598P)²+4.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .008
_refine_ls_shift/su_mean      .001
_refine_diff_density_max      .61
_refine_diff_density_min      -.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F'  .0171  .0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu'  .3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Fait, 1991)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1  .0000  .0000  .0000  .0204(2) Uani d S 1 . . Cu
    O1  .0376(2)  -.1657(3)  -.04724(8)  .0269(6) Uani d . 1 . . O
    N1  -.0710(2)  -.1776(4)  .04505(9)  .0210(6) Uani d . 1 . . N
    C1  -.1806(3)  -.5187(4)  -.03389(12)  .0234(7) Uani d . 1 . . C
    H1A  -.2282  -.5719  -.0100  .028 Uiso calc R 1 . . H
    C2  -.1807(3)  -.5831(5)  -.08040(12)  .0263(8) Uani d . 1 . . C
    H2A  -.2288  -.6771  -.0883  .032 Uiso calc R 1 . . H
    C3  -.1069(3)  -.5045(5)  -.11568(12)  .0258(8) Uani d . 1 . . C
    H3A  -.1065  -.5465  -.1474  .031 Uiso calc R 1 . . H
    C4  -.0347(3)  -.3663(5)  -.10444(12)  .0247(8) Uani d . 1 . . C
    H4A  .0143  -.3172  -.1286  .030 Uiso calc R 1 . . H
    C5  -.0338(3)  -.2973(4)  -.05667(12)  .0216(7) Uani d . 1 . . C
    C6  -.1109(3)  -.3751(4)  -.02129(11)  .0206(7) Uani d . 1 . . C
    C7  -.1146(3)  -.3194(4)  .02853(11)  .0209(7) Uani d . 1 . . C
    H7A  -.1516  -.3918  .0510  .025 Uiso calc R 1 . . H
    C8  -.0860(3)  -.1486(4)  .09677(11)  .0230(7) Uani d . 1 . . C
    C9  -.1957(4)  -.1862(5)  .12066(12)  .0305(8) Uani d . 1 B . C
    H9A  -.2634  -.2290  .1035  .037 Uiso calc R 1 . . H
    C10  -.2033(4)  -.1595(6)  .17005(13)  .0425(11) Uani d . 1 . . C
    H10  -.2802  -.1852  .1863  .051 Uiso d PR  .50 A 2 H
    F1  -.3055(5)  -.1893(9)  .19426(18)  .0716(18) Uani d P  .50 B 1 F
    C11  -.1064(4)  -.0959(6)  .19763(13)  .0397(10) Uani d . 1 B . C
    C12  .0013(4)  -.0587(6)  .17221(14)  .0371(10) Uani d . 1 . . C
    H12  .0713  -.0153  .1900  .044 Uiso d PR  .50 B 1 H
    F1'  .0930(4)  .0047(6)  .19738(14)  .0378(11) Uani d P  .50 B 2 F
    C13  .0135(3)  -.0828(5)  .12257(12)  .0275(8) Uani d . 1 B . C
    H13A  .0873  -.0553  .1067  .033 Uiso calc R 1 . . H
    C14  -.1177(5)  -.0645(7)  .25228(14)  .0585(14) Uani d . 1 . . C
    H14D  -.1989  -.0979  .2632  .088 Uiso calc R 1 B . H
    H14A  -.1054  .0538  .2589  .088 Uiso calc R 1 . . H
    H14B  -.0558  -.1295  .2692  .088 Uiso calc R 1 . . H
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 . 1.884(2) ?
    Cu1 O1 5 1.884(2) ?
    Cu1 N1 . 2.017(3) ?
    Cu1 N1 5 2.017(3) ?
    O1 C5 . 1.317(4) ?
    N1 C7 . 1.295(4) ?
    N1 C8 . 1.444(4) ?
    C1 C2 . 1.372(5) ?
    C1 C6 . 1.402(5) ?
    C2 C3 . 1.396(5) ?
    C3 C4 . 1.373(5) ?
    C4 C5 . 1.417(4) ?
    C5 C6 . 1.415(5) ?
    C6 C7 . 1.434(4) ?
    C8 C13 . 1.384(5) ?
    C8 C9 . 1.381(5) ?
    C9 C10 . 1.372(5) ?
    C10 F1 . 1.305(6) ?
    C10 C11 . 1.381(6) ?
    C11 C12 . 1.383(6) ?
    C11 C14 . 1.522(5) ?
    C12 F1' . 1.303(6) ?
    C12 C13 . 1.379(5) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 . 5 180.0(2) ?
    O1 Cu1 N1 . . 91.09(10) ?
    O1 Cu1 N1 5 . 88.91(10) ?
    O1 Cu1 N1 . 5 88.91(10) ?
    O1 Cu1 N1 5 5 91.09(10) ?
    N1 Cu1 N1 . 5 180.00(11) ?
    C5 O1 Cu1 . . 123.8(2) ?
    C7 N1 C8 . . 116.1(3) ?
    C7 N1 Cu1 . . 121.6(2) ?
    C8 N1 Cu1 . . 122.2(2) ?
    C2 C1 C6 . . 121.9(3) ?
    C1 C2 C3 . . 118.6(3) ?
    C4 C3 C2 . . 121.3(3) ?
    C3 C4 C5 . . 121.1(3) ?
    O1 C5 C6 . . 123.3(3) ?
    O1 C5 C4 . . 119.2(3) ?
    C6 C5 C4 . . 117.4(3) ?
    C1 C6 C5 . . 119.7(3) ?
    C1 C6 C7 . . 117.8(3) ?
    C5 C6 C7 . . 122.3(3) ?
    N1 C7 C6 . . 126.0(3) ?
    C13 C8 C9 . . 119.9(3) ?
    C13 C8 N1 . . 118.3(3) ?
    C9 C8 N1 . . 121.8(3) ?
    C10 C9 C8 . . 119.0(4) ?
    F1 C10 C9 . . 121.6(5) ?
    F1 C10 C11 . . 115.0(4) ?
    C9 C10 C11 . . 123.4(4) ?
    C10 C11 C12 . . 115.7(3) ?
    C10 C11 C14 . . 122.5(4) ?
    C12 C11 C14 . . 121.8(4) ?
    F1' C12 C13 . . 120.2(4) ?
    F1' C12 C11 . . 116.7(4) ?
    C13 C12 C11 . . 123.2(4) ?
    C12 C13 C8 . . 118.8(4) ?
data_III
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
  ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C30 H16 Cu F12 N2 O2'
_chemical_formula_sum     'C30 H16 Cu F12 N2 O2'
_chemical_formula_iupac     '[Cu(C15 H8 F6 NO )2 ]'
_chemical_formula_weight     727.98
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     14.607(2)
_cell_length_b     7.4230(10)
_cell_length_c     27.109(2)
_cell_angle_alpha     90
_cell_angle_beta     98.070(10)
_cell_angle_gamma     90
_cell_volume     2910.3(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     39
_cell_measurement_theta_min     5.38
_cell_measurement_theta_max     12.61
_cell_measurement_temperature     290(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red-brown
_exptl_crystal_size_max      .47
_exptl_crystal_size_mid      .36
_exptl_crystal_size_min      .33
_exptl_crystal_density_diffrn     1.662
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1452
_exptl_absorpt_coefficient_mu      .860
_exptl_absorpt_correction_type     'psi-scan'
_exptl_absorpt_process_details
;
# semi-empirical based on 223 psi-scan data
(XEMP; SHELXL97)
;
_exptl_absorpt_correction_T_min      .761
_exptl_absorpt_correction_T_max      .838
_exptl_special_details
;
  The F atoms of the CF₃ group were found to be disordered (50:50) between
  two sites staggered by rotation around the C-C bond. The disordered F atoms
  have high displacement parameters that are consistent with further
  unresolved disorder about the C-C bond.
;
_diffrn_ambient_temperature     290(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker P4'
_diffrn_measurement_method     'omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3159
_diffrn_reflns_av_R_equivalents      .015
_diffrn_reflns_av_sigmaI/netI      .0282
_diffrn_reflns_theta_min     2.82
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max      .999
_diffrn_measured_fraction_theta_full      .999
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     31
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <2
_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.
;
_reflns_number_total     2566
_reflns_number_gt     2013
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .058
_refine_ls_R_factor_gt      .039
_refine_ls_wR_factor_ref      .096
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     2566
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0496P)²+1.4869P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .003
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .182
_refine_diff_density_min      -.294
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F'  .0171  .0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu'  .3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Fait, 1991)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1  .0000  .04523(7)  .2500  .04873(18) Uani d S 1 . . Cu
    O1  .07155(14)  -.0100(3)  .20003(6)  .0644(6) Uani d . 1 . . O
    N1  .10804(14)  .1119(3)  .29840(7)  .0428(5) Uani d . 1 . . N
    F1  .2457(6)  .0477(15)  .4946(4)  .141(5) Uani d P  .68 A 1 F
    F2  .1175(6)  .008(2)  .5179(3)  .166(5) Uani d P  .68 A 1 F
    F3  .1671(11)  -.1715(10)  .4693(3)  .173(4) Uani d P  .68 A 1 F
    F1'  .1640(14)  .107(2)  .5225(4)  .121(6) Uani d P  .32 A 2 F
    F2'  .1169(11)  -.133(3)  .4888(7)  .125(6) Uani d P  .32 A 2 F
    F3'  .2422(11)  -.036(4)  .4795(8)  .134(9) Uani d P  .32 A 2 F
    F4  -.1141(9)  .5085(19)  .3699(4)  .135(5) Uani d P  .60 B 1 F
    F5  -.0082(6)  .6369(12)  .4171(8)  .158(4) Uani d P  .60 B 1 F
    F6  -.0968(11)  .462(2)  .4450(5)  .155(5) Uani d P  .60 B 1 F
    F4'  -.0423(19)  .621(2)  .3779(9)  .162(8) Uani d P  .40 B 2 F
    F5'  -.1383(8)  .440(4)  .3940(12)  .181(9) Uani d P  .40 B 2 F
    F6'  -.0524(15)  .548(3)  .4493(4)  .124(6) Uani d P  .40 B 2 F
    C1  .3113(2)  .1352(4)  .23410(13)  .0676(9) Uani d . 1 . . C
    H1A  .3522  .1719  .2617  .081 Uiso calc R 1 . . H
    C2  .3413(3)  .1227(5)  .18828(16)  .0841(12) Uani d . 1 . . C
    H2A  .4019  .1522  .1847  .101 Uiso calc R 1 . . H
    C3  .2805(3)  .0657(6)  .14766(15)  .0870(12) Uani d . 1 . . C
    H3A  .3008  .0573  .1167  .104 Uiso calc R 1 . . H
    C4  .1915(3)  .0216(5)  .15185(11)  .0775(11) Uani d . 1 . . C
    H4A  .1524  -.0174  .1238  .093 Uiso calc R 1 . . H
    C5  .1572(2)  .0342(4)  .19826(10)  .0555(7) Uani d . 1 . . C
    C6  .21893(19)  .0931(4)  .23969(10)  .0527(7) Uani d . 1 . . C
    C7  .19147(18)  .1230(4)  .28766(10)  .0494(7) Uani d . 1 . . C
    H7A  .2378  .1530  .3135  .059 Uiso calc R 1 . . H
    C8  .09357(16)  .1553(4)  .34829(9)  .0416(6) Uani d . 1 . . C
    C9  .13664(17)  .0633(4)  .38885(9)  .0493(6) Uani d . 1 . . C
    H9A  .1784  -.0284  .3849  .059 Uiso calc R 1 . . H
    C10  .11714(19)  .1089(4)  .43604(9)  .0547(7) Uani d . 1 A . C
    C11  .05585(19)  .2440(4)  .44253(10)  .0586(8) Uani d . 1 . . C
    H11A  .0435  .2737  .4743  .070 Uiso calc R 1 . . H
    C12  .01275(17)  .3356(4)  .40126(9)  .0506(7) Uani d . 1 B . C
    C13  .02999(17)  .2892(4)  .35440(9)  .0459(6) Uani d . 1 . . C
    H13A  -.0011  .3478  .3267  .055 Uiso calc R 1 . . H
    C14  .1618(3)  .0015(7)  .48027(13)  .0826(12) Uani d . 1 . . C
    C15  -.0527(3)  .4862(6)  .40737(14)  .0764(10) Uani d . 1 . . C
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 2 1.8688(18) ?
    Cu1 O1 . 1.8688(18) ?
    Cu1 N1 . 1.969(2) ?
    Cu1 N1 2 1.969(2) ?
    O1 C5 . 1.300(4) ?
    N1 C7 . 1.295(3) ?
    N1 C8 . 1.435(3) ?
    F1 C14 . 1.279(9) ?
    F2 C14 . 1.285(8) ?
    F3 C14 . 1.323(8) ?
    F1' C14 . 1.381(13) ?
    F2' C14 . 1.234(13) ?
    F3' C14 . 1.210(15) ?
    F4 C15 . 1.268(8) ?
    F5 C15 . 1.302(8) ?
    F6 C15 . 1.292(8) ?
    F4' C15 . 1.300(11) ?
    F5' C15 . 1.297(13) ?
    F6' C15 . 1.226(9) ?
    C1 C2 . 1.377(4) ?
    C1 C6 . 1.413(4) ?
    C2 C3 . 1.381(5) ?
    C3 C4 . 1.360(5) ?
    C4 C5 . 1.421(4) ?
    C5 C6 . 1.408(4) ?
    C6 C7 . 1.431(3) ?
    C8 C9 . 1.370(3) ?
    C8 C13 . 1.386(3) ?
    C9 C10 . 1.391(4) ?
    C10 C11 . 1.372(4) ?
    C10 C14 . 1.510(4) ?
    C11 C12 . 1.383(4) ?
    C12 C13 . 1.373(3) ?
    C12 C15 . 1.496(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 2 . 154.66(15) ?
    O1 Cu1 N1 2 . 92.84(8) ?
    O1 Cu1 N1 . . 93.48(8) ?
    O1 Cu1 N1 2 2 93.48(8) ?
    O1 Cu1 N1 . 2 92.84(8) ?
    N1 Cu1 N1 . 2 150.87(13) ?
    C5 O1 Cu1 . . 127.60(19) ?
    C7 N1 C8 . . 117.8(2) ?
    C7 N1 Cu1 . . 123.90(18) ?
    C8 N1 Cu1 . . 118.32(15) ?
    C2 C1 C6 . . 120.8(3) ?
    C1 C2 C3 . . 119.3(3) ?
    C4 C3 C2 . . 121.5(3) ?
    C3 C4 C5 . . 121.2(4) ?
    O1 C5 C6 . . 124.1(2) ?
    O1 C5 C4 . . 118.5(3) ?
    C6 C5 C4 . . 117.4(3) ?
    C5 C6 C1 . . 119.8(3) ?
    C5 C6 C7 . . 122.9(2) ?
    C1 C6 C7 . . 117.2(3) ?
    N1 C7 C6 . . 126.0(3) ?
    C9 C8 C13 . . 120.1(2) ?
    C9 C8 N1 . . 122.2(2) ?
    C13 C8 N1 . . 117.6(2) ?
    C8 C9 C10 . . 119.1(3) ?
    C11 C10 C9 . . 121.2(3) ?
    C11 C10 C14 . . 120.1(3) ?
    C9 C10 C14 . . 118.7(3) ?
    C10 C11 C12 . . 119.1(2) ?
    C13 C12 C11 . . 120.2(3) ?
    C13 C12 C15 . . 119.6(3) ?
    C11 C12 C15 . . 120.2(3) ?
    C12 C13 C8 . . 120.2(2) ?
    F3' C14 F2' . . 111.2(13) ?
    F3' C14 F1 . . 34.6(16) ?
    F2' C14 F1 . . 132.2(8) ?
    F3' C14 F2 . . 128.4(9) ?
    F2' C14 F2 . . 62.5(8) ?
    F1 C14 F2 . . 108.4(7) ?
    F3' C14 F3 . . 71.7(13) ?
    F2' C14 F3 . . 46.2(8) ?
    F1 C14 F3 . . 104.2(7) ?
    F2 C14 F3 . . 105.5(7) ?
    F3' C14 F1' . . 103.5(13) ?
    F2' C14 F1' . . 104.6(10) ?
    F1 C14 F1' . . 71.7(8) ?
    F2 C14 F1' . . 43.7(6) ?
    F3 C14 F1' . . 137.7(7) ?
    F3' C14 C10 . . 114.9(7) ?
    F2' C14 C10 . . 113.2(7) ?
    F1 C14 C10 . . 112.9(6) ?
    F2 C14 C10 . . 113.7(5) ?
    F3 C14 C10 . . 111.5(4) ?
    F1' C14 C10 . . 108.5(7) ?
    F6' C15 F4 . . 127.2(7) ?
    F6' C15 F6 . . 41.9(7) ?
    F4 C15 F6 . . 106.0(7) ?
    F6' C15 F5' . . 103.5(9) ?
    F4 C15 F5' . . 42.8(12) ?
    F6 C15 F5' . . 67.4(10) ?
    F6' C15 F4' . . 107.3(9) ?
    F4 C15 F4' . . 62.5(11) ?
    F6 C15 F4' . . 134.8(7) ?
    F5' C15 F4' . . 102.9(11) ?
    F6' C15 F5 . . 63.6(7) ?
    F4 C15 F5 . . 109.1(8) ?
    F6 C15 F5 . . 104.4(7) ?
    F5' C15 F5 . . 135.8(11) ?
    F4' C15 F5 . . 50.7(9) ?
    F6' C15 C12 . . 117.6(7) ?
    F4 C15 C12 . . 113.6(5) ?
    F6 C15 C12 . . 112.4(6) ?
    F5' C15 C12 . . 112.3(9) ?
    F4' C15 C12 . . 112.0(5) ?
    F5 C15 C12 . . 110.8(4) ?
data_IV
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
  ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H18 Cu F6 N2 O4'
_chemical_formula_sum     'C28 H18 Cu F6 N2 O4'
_chemical_formula_iupac     '[Cu(C14 H9 F3 NO2 )2 ]'
_chemical_formula_weight     623.98
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     14.7680(10)
_cell_length_b     10.6630(10)
_cell_length_c     8.3200(10)
_cell_angle_alpha     90
_cell_angle_beta     95.870(10)
_cell_angle_gamma     90
_cell_volume     1303.3(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     38
_cell_measurement_theta_min     5.39
_cell_measurement_theta_max     12.96
_cell_measurement_temperature     290(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     red
_exptl_crystal_size_max      .59
_exptl_crystal_size_mid      .49
_exptl_crystal_size_min      .18
_exptl_crystal_density_diffrn     1.590
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     630
_exptl_absorpt_coefficient_mu      .919
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details
;
# based on 596 psi-scan data
(XEMP; SHELXL97)
;
_exptl_absorpt_correction_T_min      .678
_exptl_absorpt_correction_T_max      .880
_exptl_special_details
;
The F atoms of the OCF₃ group were refined as disordered (50:50) between
two sites involving a rotation about the O-C bond.  The disorderd F atoms
have high displacement parameters that are consistent with further
unresolved disorder about the O-C bond.
;
_diffrn_ambient_temperature     290(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker P4'
_diffrn_measurement_method     'omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3579
_diffrn_reflns_av_R_equivalents      .031
_diffrn_reflns_av_sigmaI/netI      .0342
_diffrn_reflns_theta_min     2.77
_diffrn_reflns_theta_max     26.5
_diffrn_reflns_theta_full     26.50
_diffrn_measured_fraction_theta_max      .993
_diffrn_measured_fraction_theta_full      .993
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     1
_diffrn_reflns_limit_l_min     -1
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <1
_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.
;
_reflns_number_total     2684
_reflns_number_gt     1877
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .078
_refine_ls_R_factor_gt      .049
_refine_ls_wR_factor_ref      .140
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_restrained_S_all     1.028
_refine_ls_number_reflns     2684
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0808P)²+0.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .034
_refine_ls_shift/su_mean      .004
_refine_diff_density_max      .43
_refine_diff_density_min      -.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F'  .0171  .0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu'  .3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Fait, 1991)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1  .0000  .5000  .0000  .0504(2) Uani d S 1 . . Cu
    O1  -.09046(16)  .4715(2)  .1386(3)  .0605(6) Uani d . 1 . . O
    O2  .45468(18)  .6337(4)  .1211(4)  .1034(11) Uani d . 1 A . O
    N1  .08397(16)  .5702(2)  .1848(3)  .0481(6) Uani d . 1 . . N
    C1  -.0597(2)  .6744(3)  .4934(4)  .0583(8) Uani d . 1 . . C
    H1A  -.0143  .7188  .5548  .070 Uiso calc R 1 . . H
    C2  -.1451(3)  .6743(3)  .5395(4)  .0638(9) Uani d . 1 . . C
    H2A  -.1582  .7192  .6301  .077 Uiso calc R 1 . . H
    C3  -.2129(2)  .6063(3)  .4498(4)  .0627(9) Uani d . 1 . . C
    H3A  -.2717  .6059  .4806  .075 Uiso calc R 1 . . H
    C4  -.1938(2)  .5399(3)  .3165(4)  .0568(8) Uani d . 1 . . C
    H4A  -.2401  .4946  .2585  .068 Uiso calc R 1 . . H
    C5  -.1058(2)  .5383(3)  .2650(4)  .0498(7) Uani d . 1 . . C
    C6  -.0376(2)  .6093(3)  .3555(4)  .0472(7) Uani d . 1 . . C
    C7  .0541(2)  .6128(3)  .3147(4)  .0505(7) Uani d . 1 . . C
    H7A  .0968  .6497  .3899  .061 Uiso calc R 1 . . H
    C8  .1794(2)  .5868(3)  .1727(4)  .0534(8) Uani d . 1 . . C
    C9  .2315(3)  .4859(3)  .1331(4)  .0610(9) Uani d . 1 . . C
    H9A  .2042  .4081  .1135  .073 Uiso calc R 1 . . H
    C10  .3230(3)  .4991(4)  .1222(5)  .0712(10) Uani d . 1 . . C
    H10A  .3583  .4305  .0991  .085 Uiso calc R 1 . . H
    C11  .3612(2)  .6149(5)  .1459(5)  .0764(11) Uani d . 1 . . C
    C12  .3113(2)  .7176(4)  .1843(6)  .0870(14) Uani d . 1 . . C
    H12A  .3389  .7955  .2016  .104 Uiso calc R 1 . . H
    C13  .2195(2)  .7025(3)  .1967(5)  .0733(11) Uani d . 1 . . C
    H13A  .1845  .7711  .2213  .088 Uiso calc R 1 . . H
    C14  .5165(3)  .6233(10)  .2400(10)  .120(2) Uani d . 1 . . C
    F1  .5929(6)  .6707(9)  .1966(18)  .142(3) Uani d P  .67 A 1 F
    F2  .4999(6)  .6715(19)  .3717(14)  .171(8) Uani d P  .67 A 1 F
    F3  .5278(9)  .5022(14)  .2734(18)  .186(5) Uani d P  .67 A 1 F
    F1'  .5956(14)  .592(3)  .217(4)  .187(15) Uani d P  .33 A 2 F
    F2'  .5135(18)  .743(3)  .303(5)  .28(2) Uani d P  .33 A 2 F
    F3'  .5016(19)  .569(4)  .360(4)  .222(19) Uani d P  .33 A 2 F
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 . 1.877(2) ?
    Cu1 O1 3_565 1.877(2) ?
    Cu1 N1 3_565 2.018(2) ?
    Cu1 N1 . 2.018(2) ?
    O1 C5 . 1.309(4) ?
    O2 C14 . 1.280(7) ?
    O2 C11 . 1.430(4) ?
    N1 C7 . 1.291(4) ?
    N1 C8 . 1.434(4) ?
    C1 C2 . 1.355(5) ?
    C1 C6 . 1.407(4) ?
    C2 C3 . 1.390(5) ?
    C3 C4 . 1.370(5) ?
    C4 C5 . 1.409(5) ?
    C5 C6 . 1.414(4) ?
    C6 C7 . 1.430(4) ?
    C8 C13 . 1.374(5) ?
    C8 C9 . 1.382(5) ?
    C9 C10 . 1.370(6) ?
    C10 C11 . 1.364(6) ?
    C11 C12 . 1.376(6) ?
    C12 C13 . 1.380(5) ?
    C14 F3' . 1.19(3) ?
    C14 F1' . 1.25(2) ?
    C14 F2 . 1.257(12) ?
    C14 F1 . 1.321(13) ?
    C14 F3 . 1.328(18) ?
    C14 F2' . 1.38(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 . 3_565 180.0 ?
    O1 Cu1 N1 . 3_565 89.27(10) ?
    O1 Cu1 N1 3_565 3_565 90.73(10) ?
    O1 Cu1 N1 . . 90.73(10) ?
    O1 Cu1 N1 3_565 . 89.27(10) ?
    N1 Cu1 N1 3_565 . 180.0 ?
    C5 O1 Cu1 . . 126.7(2) ?
    C14 O2 C11 . . 119.9(5) ?
    C7 N1 C8 . . 116.0(3) ?
    C7 N1 Cu1 . . 122.1(2) ?
    C8 N1 Cu1 . . 121.6(2) ?
    C2 C1 C6 . . 122.0(3) ?
    C1 C2 C3 . . 119.3(3) ?
    C4 C3 C2 . . 120.5(3) ?
    C3 C4 C5 . . 121.7(3) ?
    O1 C5 C4 . . 119.4(3) ?
    O1 C5 C6 . . 123.1(3) ?
    C4 C5 C6 . . 117.4(3) ?
    C1 C6 C5 . . 119.1(3) ?
    C1 C6 C7 . . 119.0(3) ?
    C5 C6 C7 . . 121.8(3) ?
    N1 C7 C6 . . 127.1(3) ?
    C13 C8 C9 . . 119.5(3) ?
    C13 C8 N1 . . 120.8(3) ?
    C9 C8 N1 . . 119.7(3) ?
    C10 C9 C8 . . 120.8(3) ?
    C11 C10 C9 . . 118.7(3) ?
    C10 C11 C12 . . 122.0(3) ?
    C10 C11 O2 . . 119.9(4) ?
    C12 C11 O2 . . 118.0(4) ?
    C11 C12 C13 . . 118.6(4) ?
    C8 C13 C12 . . 120.4(4) ?
    F3' C14 F1' . . 105(2) ?
    F3' C14 F2 . . 52.9(19) ?
    F1' C14 F2 . . 120.8(13) ?
    F3' C14 O2 . . 120.8(14) ?
    F1' C14 O2 . . 120.6(14) ?
    F2 C14 O2 . . 116.8(8) ?
    F3' C14 F1 . . 130.5(15) ?
    F1' C14 F1 . . 38.7(16) ?
    F2 C14 F1 . . 109.3(11) ?
    O2 C14 F1 . . 108.5(10) ?
    F3' C14 F3 . . 52(3) ?
    F1' C14 F3 . . 71.0(16) ?
    F2 C14 F3 . . 104.3(15) ?
    O2 C14 F3 . . 108.1(9) ?
    F1 C14 F3 . . 109.7(9) ?
    F3' C14 F2' . . 96(2) ?
    F1' C14 F2' . . 111.7(18) ?
    F2 C14 F2' . . 43.6(14) ?
    O2 C14 F2' . . 99.5(17) ?
    F1 C14 F2' . . 79.1(14) ?
    F3 C14 F2' . . 146(2) ?
data_V
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
  ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H18 F6 N2 O5 V'
_chemical_formula_sum     'C28 H18 F6 N2 O5 V'
_chemical_formula_iupac     '[V(C14 H9 F3 NO2 )2 O]'
_chemical_formula_weight     627.38
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     27.392(3)
_cell_length_b     10.048(2)
_cell_length_c     9.6540(10)
_cell_angle_alpha     90
_cell_angle_beta     94.840(10)
_cell_angle_gamma     90
_cell_volume     2647.6(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     39
_cell_measurement_theta_min     4.81
_cell_measurement_theta_max     12.52
_cell_measurement_temperature     190(2)
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max      .56
_exptl_crystal_size_mid      .28
_exptl_crystal_size_min      .22
_exptl_crystal_density_diffrn     1.574
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1268
_exptl_absorpt_coefficient_mu      .460
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
  ?
;
_diffrn_ambient_temperature     190(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker P4'
_diffrn_measurement_method     'omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5407
_diffrn_reflns_av_R_equivalents      .028
_diffrn_reflns_av_sigmaI/netI      .0483
_diffrn_reflns_theta_min     2.52
_diffrn_reflns_theta_max     24.0
_diffrn_reflns_theta_full     24.00
_diffrn_measured_fraction_theta_max      .961
_diffrn_measured_fraction_theta_full      .961
_diffrn_reflns_limit_h_min     -31
_diffrn_reflns_limit_h_max     31
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     1
_diffrn_reflns_limit_l_min     -1
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <1
_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.
;
_reflns_number_total     3996
_reflns_number_gt     3138
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .061
_refine_ls_R_factor_gt      .042
_refine_ls_wR_factor_ref      .108
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_restrained_S_all     1.034
_refine_ls_number_reflns     3995
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0466P)²+1.4703P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .37
_refine_diff_density_min      -.34
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F'  .0171  .0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'V' 'V'  .3005  .5294
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Fait, 1991)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    V1  .242777(17)  .37345(5)  .35089(5)  .02800(16) Uani d . 1 . . V
    O3  .23278(8)  .4155(2)  .1924(2)  .0401(5) Uani d . 1 . . O
    O1  .19193(7)  .42688(19)  .4617(2)  .0359(5) Uani d . 1 . . O
    O2  .48046(7)  .5916(2)  .3351(3)  .0457(6) Uani d . 1 . . O
    N1  .28262(8)  .5400(2)  .4313(2)  .0272(6) Uani d . 1 . . N
    C1  .20601(11)  .7516(3)  .6311(3)  .0359(7) Uani d . 1 . . C
    H1A  .2297  .8166  .6511  .043 Uiso calc R 1 . . H
    C2  .16018(12)  .7683(3)  .6755(4)  .0429(8) Uani d . 1 . . C
    H2A  .1527  .8437  .7256  .051 Uiso calc R 1 . . H
    C3  .12500(12)  .6702(3)  .6444(4)  .0431(8) Uani d . 1 . . C
    H3B  .0937  .6810  .6733  .052 Uiso calc R 1 . . H
    C4  .13569(11)  .5577(3)  .5718(3)  .0357(7) Uani d . 1 . . C
    H4A  .1116  .4937  .5524  .043 Uiso calc R 1 . . H
    C5  .18248(10)  .5381(3)  .5265(3)  .0290(7) Uani d . 1 . . C
    C6  .21778(10)  .6387(3)  .5560(3)  .0275(6) Uani d . 1 . . C
    C7  .26649(10)  .6288(3)  .5133(3)  .0289(7) Uani d . 1 . . C
    H7A  .2888  .6927  .5481  .035 Uiso calc R 1 . . H
    C8  .33364(10)  .5504(3)  .4067(3)  .0271(7) Uani d . 1 . . C
    C9  .34750(11)  .5533(3)  .2731(3)  .0343(7) Uani d . 1 . . C
    H9A  .3240  .5448  .1982  .041 Uiso calc R 1 . . H
    C10  .39641(11)  .5690(3)  .2503(3)  .0401(8) Uani d . 1 . . C
    H10A  .4061  .5729  .1603  .048 Uiso calc R 1 . . H
    C11  .43039(10)  .5786(3)  .3631(3)  .0336(7) Uani d . 1 . . C
    C12  .41766(11)  .5694(3)  .4954(3)  .0366(8) Uani d . 1 . . C
    H12A  .4415  .5723  .5698  .044 Uiso calc R 1 . . H
    C13  .36895(11)  .5557(3)  .5183(3)  .0351(7) Uani d . 1 . . C
    H13A  .3597  .5500  .6086  .042 Uiso calc R 1 . . H
    C14  .50091(11)  .7098(4)  .3568(4)  .0460(9) Uani d . 1 . . C
    F1  .50558(9)  .7444(3)  .4880(3)  .0880(9) Uani d . 1 . . F
    F2  .47591(8)  .8061(2)  .2910(3)  .0795(8) Uani d . 1 . . F
    F3  .54492(7)  .7084(3)  .3128(3)  .0721(7) Uani d . 1 . . F
    O1A  .30372(7)  .28880(19)  .3958(3)  .0424(6) Uani d . 1 . . O
    O2A  .00732(7)  .1315(2)  .3282(2)  .0452(6) Uani d . 1 . . O
    N1A  .21137(8)  .1805(2)  .3503(2)  .0286(6) Uani d . 1 . . N
    C1A  .30864(11)  -.0715(3)  .3644(3)  .0318(7) Uani d . 1 . . C
    H1AA  .2879  -.1446  .3519  .038 Uiso calc R 1 . . H
    C2A  .35828(11)  -.0913(3)  .3790(3)  .0356(7) Uani d . 1 . . C
    H2AA  .3712  -.1769  .3771  .043 Uiso calc R 1 . . H
    C3A  .38914(11)  .0183(3)  .3967(3)  .0357(7) Uani d . 1 . . C
    H3AA  .4229  .0055  .4055  .043 Uiso calc R 1 . . H
    C4A  .37078(11)  .1444(3)  .4012(3)  .0376(8) Uani d . 1 . . C
    H4AA  .3921  .2163  .4131  .045 Uiso calc R 1 . . H
    C5A  .31979(11)  .1667(3)  .3881(3)  .0327(7) Uani d . 1 . . C
    C6A  .28835(10)  .0566(3)  .3680(3)  .0284(7) Uani d . 1 . . C
    C7A  .23610(11)  .0702(3)  .3559(3)  .0296(7) Uani d . 1 . . C
    H7AA  .2180  -.0082  .3515  .036 Uiso calc R 1 . . H
    C8A  .15896(10)  .1670(3)  .3452(3)  .0287(7) Uani d . 1 . . C
    C9A  .13016(11)  .2461(3)  .2540(3)  .0365(7) Uani d . 1 . . C
    H9AA  .1447  .3072  .1980  .044 Uiso calc R 1 . . H
    C10A  .07986(11)  .2345(3)  .2460(3)  .0397(8) Uani d . 1 . . C
    H10B  .0602  .2881  .1857  .048 Uiso calc R 1 . . H
    C11A  .05929(10)  .1427(3)  .3282(3)  .0356(7) Uani d . 1 . . C
    C12A  .08689(11)  .0632(3)  .4204(3)  .0380(8) Uani d . 1 . . C
    H12B  .0721  .0019  .4756  .046 Uiso calc R 1 . . H
    C13A  .13730(11)  .0767(3)  .4291(3)  .0337(7) Uani d . 1 . . C
    H13B  .1567  .0248  .4916  .040 Uiso calc R 1 . . H
    C14A  -.01696(12)  .0865(4)  .2138(4)  .0491(9) Uani d . 1 . . C
    F1A  -.01826(10)  .1692(4)  .1105(3)  .1131(12) Uani d . 1 . . F
    F2A  .00147(8)  -.0241(3)  .1692(3)  .1000(11) Uani d . 1 . . F
    F3A  -.06253(6)  .0622(2)  .2406(2)  .0602(6) Uani d . 1 . . F
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    V1 O3 . 1.589(2) ?
    V1 O1A . 1.891(2) ?
    V1 O1 . 1.904(2) ?
    V1 N1 . 2.110(2) ?
    V1 N1A . 2.121(2) ?
    O1 C5 . 1.317(3) ?
    O2 C14 . 1.322(4) ?
    O2 C11 . 1.426(3) ?
    N1 C7 . 1.295(4) ?
    N1 C8 . 1.441(3) ?
    C1 C2 . 1.371(4) ?
    C1 C6 . 1.399(4) ?
    C2 C3 . 1.394(5) ?
    C3 C4 . 1.374(5) ?
    C4 C5 . 1.403(4) ?
    C5 C6 . 1.411(4) ?
    C6 C7 . 1.433(4) ?
    C8 C9 . 1.374(4) ?
    C8 C13 . 1.387(4) ?
    C9 C10 . 1.385(4) ?
    C10 C11 . 1.375(4) ?
    C11 C12 . 1.355(4) ?
    C12 C13 . 1.378(4) ?
    C14 F1 . 1.310(4) ?
    C14 F3 . 1.312(4) ?
    C14 F2 . 1.317(4) ?
    O1A C5A . 1.308(3) ?
    O2A C14A . 1.320(4) ?
    O2A C11A . 1.428(3) ?
    N1A C7A . 1.297(4) ?
    N1A C8A . 1.439(4) ?
    C1A C2A . 1.370(4) ?
    C1A C6A . 1.404(4) ?
    C2A C3A . 1.390(4) ?
    C3A C4A . 1.366(4) ?
    C4A C5A . 1.409(4) ?
    C5A C6A . 1.405(4) ?
    C6A C7A . 1.433(4) ?
    C8A C13A . 1.383(4) ?
    C8A C9A . 1.383(4) ?
    C9A C10A . 1.378(4) ?
    C10A C11A . 1.368(4) ?
    C11A C12A . 1.374(4) ?
    C12A C13A . 1.383(4) ?
    C14A F1A . 1.297(5) ?
    C14A F2A . 1.308(4) ?
    C14A F3A . 1.319(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O3 V1 O1A . . 114.69(11) ?
    O3 V1 O1 . . 113.04(11) ?
    O1A V1 O1 . . 132.17(10) ?
    O3 V1 N1 . . 100.66(10) ?
    O1A V1 N1 . . 81.55(9) ?
    O1 V1 N1 . . 87.12(9) ?
    O3 V1 N1A . . 101.76(10) ?
    O1A V1 N1A . . 86.53(9) ?
    O1 V1 N1A . . 86.77(9) ?
    N1 V1 N1A . . 157.40(9) ?
    C5 O1 V1 . . 133.51(18) ?
    C14 O2 C11 . . 117.0(2) ?
    C7 N1 C8 . . 115.9(2) ?
    C7 N1 V1 . . 125.36(19) ?
    C8 N1 V1 . . 118.39(17) ?
    C2 C1 C6 . . 121.2(3) ?
    C1 C2 C3 . . 118.7(3) ?
    C4 C3 C2 . . 121.2(3) ?
    C3 C4 C5 . . 120.9(3) ?
    O1 C5 C4 . . 119.2(3) ?
    O1 C5 C6 . . 123.0(3) ?
    C4 C5 C6 . . 117.7(3) ?
    C1 C6 C5 . . 120.1(3) ?
    C1 C6 C7 . . 117.8(3) ?
    C5 C6 C7 . . 122.1(3) ?
    N1 C7 C6 . . 126.7(3) ?
    C9 C8 C13 . . 119.9(3) ?
    C9 C8 N1 . . 120.3(3) ?
    C13 C8 N1 . . 119.8(3) ?
    C8 C9 C10 . . 119.9(3) ?
    C11 C10 C9 . . 118.8(3) ?
    C12 C11 C10 . . 122.1(3) ?
    C12 C11 O2 . . 120.8(3) ?
    C10 C11 O2 . . 117.0(3) ?
    C11 C12 C13 . . 119.2(3) ?
    C12 C13 C8 . . 120.0(3) ?
    F1 C14 F3 . . 107.4(3) ?
    F1 C14 F2 . . 106.0(3) ?
    F3 C14 F2 . . 107.8(3) ?
    F1 C14 O2 . . 113.4(3) ?
    F3 C14 O2 . . 109.1(3) ?
    F2 C14 O2 . . 112.8(3) ?
    C5A O1A V1 . . 134.73(19) ?
    C14A O2A C11A . . 117.3(3) ?
    C7A N1A C8A . . 115.9(2) ?
    C7A N1A V1 . . 124.78(19) ?
    C8A N1A V1 . . 119.29(18) ?
    C2A C1A C6A . . 121.5(3) ?
    C1A C2A C3A . . 119.1(3) ?
    C4A C3A C2A . . 121.2(3) ?
    C3A C4A C5A . . 120.6(3) ?
    O1A C5A C6A . . 122.7(3) ?
    O1A C5A C4A . . 118.7(3) ?
    C6A C5A C4A . . 118.6(3) ?
    C1A C6A C5A . . 119.1(3) ?
    C1A C6A C7A . . 118.7(3) ?
    C5A C6A C7A . . 122.2(3) ?
    N1A C7A C6A . . 126.8(3) ?
    C13A C8A C9A . . 120.0(3) ?
    C13A C8A N1A . . 121.2(3) ?
    C9A C8A N1A . . 118.8(3) ?
    C10A C9A C8A . . 120.1(3) ?
    C11A C10A C9A . . 118.9(3) ?
    C10A C11A C12A . . 122.4(3) ?
    C10A C11A O2A . . 120.8(3) ?
    C12A C11A O2A . . 116.6(3) ?
    C11A C12A C13A . . 118.3(3) ?
    C8A C13A C12A . . 120.3(3) ?
    F1A C14A F2A . . 106.1(4) ?
    F1A C14A F3A . . 107.7(3) ?
    F2A C14A F3A . . 107.8(3) ?
    F1A C14A O2A . . 113.8(3) ?
    F2A C14A O2A . . 112.6(3) ?
    F3A C14A O2A . . 108.6(3) ?
data_global
_journal_date_recd_electronic     2000-10-26
_journal_date_accepted     2000-12-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      3
_journal_page_first     277
_journal_page_last     280
_journal_paper_category     FM
_publ_contact_author_name     'Dr John Fawcett'
_publ_contact_author_address
;
       Department of Chemistry
       University of Leicester
       Leicester LE1 7RH
       UK
;
_publ_contact_author_email     'jxf@leicester.ac.uk'
_publ_contact_author_fax     '0044 1162 2523789'
_publ_contact_author_phone     '0116 252 3616'
_publ_section_title
;
Fluoro-derivatives of bis(salicylideneaminato-N,O)copper(II)
 and -oxovanadium(IV)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Burgess, John' .
;
       Department of Chemistry
       University of Leicester
       Leicester LE1 7RH
       England
;
    'Fawcett, John' .
;
       Department of Chemistry
       University of Leicester
       Leicester LE1 7RH
       England
;
    'Palma, Vitor'
;
      Erasmus student visitor from CEQUP
      Faculdade de Ciencias,
      Porto 4150, Portugal.
;
;
       Department of Chemistry
       University of Leicester
       Leicester LE1 7RH
       England
;
    'Gilani, Syeda R.' .
;
       Department of Chemistry
       University of Leicester
       Leicester LE1 7RH
       England
;
