data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Maria Vaz'
_publ_contact_author_email       MARIAVAZ@VM.UFF.BR

_publ_section_title              
;
New copper(II)-radical one dimensional
chain: Synthesis, crystal structure, EPR, magnetic
properties and DFT calculations
;
loop_
_publ_author_name
'Maria Vaz'
'Jose Walkimar de M. Carneiro'
'Rafael Calvo'
'Antonio S. Florencio'
'Miguel A Novak'
;
C.Sangregorio
;
'Rosana P. Sartoris'
'Stephane Soriano'
'Denise Souza'

# Attachment 'CuNitchain.cif'

#==============================================================================

data_cur
_database_code_depnum_ccdc_archive 'CCDC 721212'

_audit_update_record             
;
2007-08-17 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
bis-4-pyridil-nitronylnitroxide-bis-2-phenyl-trifluoroacetylacetonate-copper
_chemical_formula_moiety         'C32 H28 Cu F6 N3 O6'
_chemical_formula_sum            'C32 H28 Cu F6 N3 O6'
_chemical_formula_weight         728.11

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'

_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                   10.367(2)
_cell_length_b                   11.273(2)
_cell_length_c                   14.707(3)
_cell_angle_alpha                75.84(3)
_cell_angle_beta                 85.05(3)
_cell_angle_gamma                85.44(3)
_cell_volume                     1657.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7888
_cell_measurement_theta_min      5.15
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       ' \f-\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16653
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.15
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6622
_reflns_number_gt                3873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Enraf-Nonius, 1997-2000.)'
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (ShelxTL), Mercury (CCD)'
_computing_publication_material  PublCIF

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

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.
As commonly observed for monodimensional compound comprising
hfac or similar ligands, large conformational disorder due to rotation along
the C--CF3 bond axis was observed for the C(1)-F3 group. The disorder
was modeled by considering two different positions for the F atoms of the
CF3 group. The final SOF's were found 0.7978 and 0.2022 for the two sites,
respectively. Due to the presence of residual electronic density anisotropic
displacement factors were assumed for all the atoms of the CF3 group.
Significan disorder was observed also for the two metyl residues of the
nitronyl-nitroxide ligand whose corresponding C atoms own very
large thermal dispalcement parameters.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+1.0231P] where P=(Fo^2^+2Fc^2^)/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         6622
_refine_ls_number_parameters     464
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.0000 0.0550(2) Uani 1 2 d S . .
F1A F 0.2108(9) 0.1309(5) 0.1048(6) 0.108(4) Uani 0.798(12) 1 d P A 1
F1B F 0.0583(5) 0.0233(4) 0.0893(3) 0.0702(17) Uani 0.798(12) 1 d P A 1
F1C F 0.1807(5) 0.0987(4) -0.0286(3) 0.0747(15) Uani 0.798(12) 1 d P A 1
F1D F 0.2380(15) 0.1337(19) 0.033(3) 0.142(19) Uani 0.202(12) 1 d PD A 2
F1E F 0.116(3) 0.099(2) 0.1498(10) 0.119(10) Uani 0.202(12) 1 d PD A 2
F1F F 0.080(4) 0.024(3) 0.044(4) 0.28(4) Uani 0.202(12) 1 d PD A 2
C1 C 0.1208(4) 0.1236(3) 0.0510(3) 0.0573(10) Uani 1 1 d D . .
C2 C 0.0320(4) 0.2404(3) 0.0258(2) 0.0437(8) Uani 1 1 d . A .
O3 O 0.0890(2) 0.3365(2) 0.02345(19) 0.0562(7) Uani 1 1 d . . .
C4 C -0.0935(4) 0.2282(3) 0.0079(3) 0.0515(9) Uani 1 1 d . . .
H4A H -0.1200 0.1495 0.0145 0.062 Uiso 1 1 calc R A .
C5 C -0.1856(3) 0.3281(3) -0.0200(2) 0.0428(8) Uani 1 1 d . A .
O6 O -0.1630(2) 0.4378(2) -0.0257(2) 0.0573(7) Uani 1 1 d . . .
C7 C -0.3160(4) 0.3055(3) -0.0455(2) 0.0462(8) Uani 1 1 d . . .
C8 C -0.4068(4) 0.4038(4) -0.0688(3) 0.0710(12) Uani 1 1 d . A .
H8A H -0.3857 0.4818 -0.0669 0.085 Uiso 1 1 calc R . .
C9 C -0.5287(5) 0.3873(5) -0.0949(4) 0.0933(17) Uani 1 1 d . . .
H9A H -0.5880 0.4543 -0.1099 0.112 Uiso 1 1 calc R A .
C10 C -0.5626(5) 0.2731(5) -0.0987(4) 0.0880(16) Uani 1 1 d . A .
H10A H -0.6442 0.2623 -0.1159 0.106 Uiso 1 1 calc R . .
C11 C -0.4747(5) 0.1770(5) -0.0768(5) 0.108(2) Uani 1 1 d . . .
H11A H -0.4959 0.0996 -0.0800 0.129 Uiso 1 1 calc R A .
C12 C -0.3532(5) 0.1923(4) -0.0496(4) 0.0918(17) Uani 1 1 d . A .
H12A H -0.2953 0.1243 -0.0337 0.110 Uiso 1 1 calc R . .
N13 N 0.0712(3) 0.5351(3) -0.1682(2) 0.0613(9) Uani 1 1 d . . .
C14 C 0.1370(5) 0.4514(4) -0.2067(3) 0.0803(15) Uani 1 1 d . A .
H14A H 0.1530 0.3739 -0.1679 0.096 Uiso 1 1 calc R . .
C15 C 0.1832(5) 0.4702(4) -0.2994(3) 0.0790(14) Uani 1 1 d . . .
H15A H 0.2283 0.4072 -0.3216 0.095 Uiso 1 1 calc R A .
C16 C 0.1615(4) 0.5845(3) -0.3588(3) 0.0523(9) Uani 1 1 d . A .
C17 C 0.0908(5) 0.6721(4) -0.3206(3) 0.0662(12) Uani 1 1 d . . .
H17A H 0.0717 0.7498 -0.3581 0.079 Uiso 1 1 calc R A .
C18 C 0.0491(5) 0.6439(4) -0.2274(3) 0.0716(13) Uani 1 1 d . A .
H18A H 0.0021 0.7048 -0.2037 0.086 Uiso 1 1 calc R . .
C19 C 0.2073(4) 0.6096(3) -0.4585(3) 0.0565(10) Uani 1 1 d . . .
N20 N 0.2528(5) 0.5268(4) -0.5073(3) 0.0868(13) Uani 1 1 d . A .
O21 O 0.2674(7) 0.4110(3) -0.4741(3) 0.179(3) Uani 1 1 d . . .
C22 C 0.2790(5) 0.5802(5) -0.6100(3) 0.0779(13) Uani 1 1 d . . .
C23 C 0.4071(8) 0.5255(7) -0.6398(5) 0.155(3) Uani 1 1 d . A .
H23A H 0.4749 0.5534 -0.6111 0.233 Uiso 1 1 calc R . .
H23B H 0.4213 0.5503 -0.7069 0.233 Uiso 1 1 calc R . .
H23C H 0.4072 0.4378 -0.6203 0.233 Uiso 1 1 calc R . .
C24 C 0.1760(12) 0.5348(10) -0.6592(7) 0.227(6) Uani 1 1 d . A .
H24A H 0.0921 0.5688 -0.6423 0.340 Uiso 1 1 calc R . .
H24B H 0.1772 0.4469 -0.6402 0.340 Uiso 1 1 calc R . .
H24C H 0.1937 0.5600 -0.7260 0.340 Uiso 1 1 calc R . .
C25 C 0.2682(5) 0.7183(4) -0.6151(3) 0.0738(13) Uani 1 1 d . A .
C26 C 0.4041(8) 0.7698(8) -0.6223(6) 0.163(4) Uani 1 1 d . . .
H26A H 0.3944 0.8562 -0.6255 0.244 Uiso 1 1 calc R A .
H26B H 0.4526 0.7563 -0.6778 0.244 Uiso 1 1 calc R . .
H26C H 0.4493 0.7290 -0.5679 0.244 Uiso 1 1 calc R . .
C27 C 0.1845(10) 0.7986(9) -0.6848(4) 0.202(5) Uani 1 1 d . . .
H27A H 0.1011 0.7651 -0.6795 0.303 Uiso 1 1 calc R A .
H27B H 0.2240 0.8038 -0.7470 0.303 Uiso 1 1 calc R . .
H27C H 0.1740 0.8790 -0.6730 0.303 Uiso 1 1 calc R . .
N28 N 0.2123(4) 0.7206(3) -0.5179(2) 0.0639(9) Uani 1 1 d . A .
O29 O 0.1860(4) 0.8245(3) -0.4947(2) 0.0974(12) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.5000 0.0505(2) Uani 1 2 d S . .
C30 C -0.2058(5) -0.0580(5) 0.2814(3) 0.0703(12) Uani 1 1 d . . .
F30C F -0.1254(4) -0.1386(3) 0.2481(2) 0.1187(12) Uani 1 1 d . . .
F30B F -0.1894(3) 0.0480(3) 0.22214(18) 0.0974(9) Uani 1 1 d . . .
F30A F -0.3252(3) -0.0862(4) 0.27376(19) 0.1267(14) Uani 1 1 d . . .
C31 C -0.1768(4) -0.0578(3) 0.3818(3) 0.0530(9) Uani 1 1 d . . .
O32 O -0.0690(3) -0.0118(2) 0.38481(17) 0.0570(7) Uani 1 1 d . . .
C33 C -0.2635(4) -0.1060(4) 0.4540(3) 0.0587(10) Uani 1 1 d . . .
H33A H -0.3401 -0.1327 0.4395 0.070 Uiso 1 1 calc R . .
C34 C -0.2429(4) -0.1175(3) 0.5503(3) 0.0495(9) Uani 1 1 d . . .
O35 O -0.1378(3) -0.0903(2) 0.57741(17) 0.0545(6) Uani 1 1 d . . .
C36 C -0.3446(4) -0.1653(3) 0.6255(3) 0.0517(9) Uani 1 1 d . . .
C37 C -0.4730(4) -0.1676(4) 0.6065(3) 0.0686(12) Uani 1 1 d . . .
H37A H -0.4970 -0.1399 0.5450 0.082 Uiso 1 1 calc R . .
C38 C -0.5665(5) -0.2111(5) 0.6784(4) 0.0820(14) Uani 1 1 d . . .
H38A H -0.6523 -0.2122 0.6646 0.098 Uiso 1 1 calc R . .
C39 C -0.5325(6) -0.2520(5) 0.7688(4) 0.0897(16) Uani 1 1 d . . .
H39A H -0.5949 -0.2814 0.8167 0.108 Uiso 1 1 calc R . .
C40 C -0.4051(6) -0.2496(5) 0.7890(3) 0.0902(16) Uani 1 1 d . . .
H40A H -0.3816 -0.2776 0.8506 0.108 Uiso 1 1 calc R . .
C41 C -0.3120(5) -0.2056(4) 0.7176(3) 0.0727(13) Uani 1 1 d . . .
H41A H -0.2268 -0.2032 0.7319 0.087 Uiso 1 1 calc R . .

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 0.0462(4) 0.0301(3) 0.0865(5) -0.0087(3) -0.0086(3) -0.0005(3)
F1A 0.122(8) 0.065(3) 0.159(6) -0.049(4) -0.100(6) 0.030(4)
F1B 0.075(3) 0.033(2) 0.088(3) 0.007(2) 0.006(2) 0.0040(17)
F1C 0.072(3) 0.059(2) 0.091(3) -0.0267(19) 0.014(2) 0.012(2)
F1D 0.050(13) 0.064(13) 0.28(5) 0.01(2) 0.03(2) 0.032(10)
F1E 0.086(15) 0.113(17) 0.126(17) 0.019(13) -0.011(13) 0.042(12)
F1F 0.26(5) 0.14(3) 0.56(8) -0.25(4) -0.30(6) 0.13(3)
C1 0.064(3) 0.041(2) 0.071(3) -0.019(2) -0.020(2) 0.0043(19)
C2 0.057(2) 0.0336(17) 0.0400(18) -0.0107(15) -0.0010(16) 0.0046(16)
O3 0.0475(15) 0.0348(13) 0.0846(19) -0.0103(13) -0.0074(13) -0.0004(11)
C4 0.060(2) 0.0346(18) 0.063(2) -0.0138(17) -0.0168(19) 0.0020(16)
C5 0.049(2) 0.0377(18) 0.0404(19) -0.0087(15) 0.0034(16) -0.0035(15)
O6 0.0478(15) 0.0351(13) 0.087(2) -0.0114(13) -0.0110(14) 0.0024(11)
C7 0.049(2) 0.0415(19) 0.047(2) -0.0079(16) -0.0025(16) -0.0018(16)
C8 0.062(3) 0.056(2) 0.098(3) -0.022(2) -0.022(2) 0.005(2)
C9 0.065(3) 0.081(4) 0.134(5) -0.020(3) -0.041(3) 0.014(3)
C10 0.058(3) 0.081(3) 0.119(4) -0.002(3) -0.024(3) -0.014(3)
C11 0.075(4) 0.066(3) 0.183(6) -0.016(4) -0.040(4) -0.023(3)
C12 0.060(3) 0.051(3) 0.162(5) -0.013(3) -0.031(3) -0.002(2)
N13 0.058(2) 0.058(2) 0.062(2) -0.0053(17) -0.0046(17) 0.0052(17)
C14 0.079(3) 0.058(3) 0.081(3) 0.012(2) 0.012(3) 0.022(2)
C15 0.084(3) 0.057(3) 0.080(3) -0.003(2) 0.023(3) 0.016(2)
C16 0.044(2) 0.046(2) 0.063(2) -0.0061(18) -0.0019(18) -0.0029(17)
C17 0.091(3) 0.047(2) 0.054(2) -0.0055(19) -0.004(2) 0.012(2)
C18 0.094(4) 0.058(3) 0.059(3) -0.015(2) -0.004(2) 0.018(2)
C19 0.059(3) 0.045(2) 0.064(3) -0.0122(19) 0.003(2) -0.0031(18)
N20 0.116(4) 0.055(2) 0.089(3) -0.027(2) 0.032(2) -0.008(2)
O21 0.328(8) 0.050(2) 0.139(4) -0.027(2) 0.097(4) -0.001(3)
C22 0.094(4) 0.078(3) 0.065(3) -0.028(2) 0.007(3) -0.007(3)
C23 0.165(8) 0.114(5) 0.159(7) -0.024(5) 0.075(6) 0.031(5)
C24 0.299(15) 0.210(11) 0.212(10) -0.066(8) -0.107(10) -0.112(10)
C25 0.096(4) 0.070(3) 0.053(3) -0.015(2) 0.000(2) 0.006(3)
C26 0.164(8) 0.163(7) 0.183(8) -0.087(6) 0.083(6) -0.099(6)
C27 0.295(12) 0.225(9) 0.063(4) -0.036(5) -0.047(5) 0.162(9)
N28 0.082(3) 0.055(2) 0.054(2) -0.0140(17) -0.0056(18) 0.0078(18)
O29 0.164(4) 0.0522(18) 0.070(2) -0.0098(16) 0.000(2) 0.011(2)
Cu2 0.0528(4) 0.0458(4) 0.0518(4) -0.0054(3) -0.0055(3) -0.0149(3)
C30 0.066(3) 0.091(3) 0.057(3) -0.020(3) 0.002(2) -0.024(3)
F30C 0.152(3) 0.136(3) 0.088(2) -0.067(2) -0.026(2) 0.015(2)
F30B 0.112(2) 0.117(2) 0.0564(15) -0.0020(16) -0.0070(15) -0.0246(19)
F30A 0.101(2) 0.228(4) 0.0610(17) -0.030(2) -0.0092(16) -0.080(3)
C31 0.058(3) 0.051(2) 0.051(2) -0.0114(18) -0.0036(19) -0.0094(19)
O32 0.0557(17) 0.0635(17) 0.0533(15) -0.0143(13) 0.0011(12) -0.0171(13)
C33 0.060(3) 0.066(3) 0.053(2) -0.013(2) -0.0033(19) -0.023(2)
C34 0.054(2) 0.0384(18) 0.055(2) -0.0078(17) -0.0030(18) -0.0077(16)
O35 0.0545(16) 0.0529(15) 0.0547(15) -0.0041(12) -0.0092(12) -0.0164(12)
C36 0.056(2) 0.046(2) 0.055(2) -0.0143(18) 0.0000(18) -0.0129(17)
C37 0.065(3) 0.078(3) 0.065(3) -0.017(2) -0.001(2) -0.014(2)
C38 0.061(3) 0.108(4) 0.082(4) -0.029(3) 0.013(3) -0.030(3)
C39 0.098(4) 0.099(4) 0.073(4) -0.021(3) 0.029(3) -0.042(3)
C40 0.105(4) 0.112(4) 0.052(3) -0.009(3) 0.004(3) -0.042(3)
C41 0.077(3) 0.088(3) 0.056(3) -0.015(2) -0.005(2) -0.030(3)

_geom_special_details            
;
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.960(2) 2_565 ?
Cu1 O3 1.960(2) . ?
Cu1 O6 1.979(3) 2_565 ?
Cu1 O6 1.979(3) . ?
Cu1 N13 2.465(3) 2_565 ?
Cu1 N13 2.465(3) . ?
F1A C1 1.296(6) . ?
F1B C1 1.325(6) . ?
F1C C1 1.356(6) . ?
F1D C1 1.230(14) . ?
F1E C1 1.408(14) . ?
F1F C1 1.26(2) . ?
C1 C2 1.532(5) . ?
C2 O3 1.267(4) . ?
C2 C4 1.373(5) . ?
C4 C5 1.420(5) . ?
C4 H4A 0.9300 . ?
C5 O6 1.259(4) . ?
C5 C7 1.491(5) . ?
C7 C12 1.379(6) . ?
C7 C8 1.391(5) . ?
C8 C9 1.390(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.353(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.390(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
N13 C14 1.330(5) . ?
N13 C18 1.335(5) . ?
C14 C15 1.376(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C19 1.468(6) . ?
C17 C18 1.368(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 N28 1.341(5) . ?
C19 N20 1.345(5) . ?
N20 O21 1.279(5) . ?
N20 C22 1.494(6) . ?
C22 C23 1.495(8) . ?
C22 C24 1.526(9) . ?
C22 C25 1.535(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.483(7) . ?
C25 N28 1.501(5) . ?
C25 C26 1.552(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N28 O29 1.300(4) . ?
Cu2 O32 1.932(3) 2_556 ?
Cu2 O32 1.932(3) . ?
Cu2 O35 1.938(3) 2_556 ?
Cu2 O35 1.938(3) . ?
C30 F30B 1.309(5) . ?
C30 F30A 1.323(5) . ?
C30 F30C 1.337(6) . ?
C30 C31 1.532(6) . ?
C31 O32 1.277(4) . ?
C31 C33 1.364(5) . ?
C33 C34 1.424(5) . ?
C33 H33A 0.9300 . ?
C34 O35 1.276(4) . ?
C34 C36 1.491(5) . ?
C36 C41 1.381(5) . ?
C36 C37 1.387(6) . ?
C37 C38 1.394(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.364(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.383(7) . ?
C39 H39A 0.9300 . ?
C40 C41 1.388(7) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O3 180.0 2_565 . ?
O3 Cu1 O6 92.52(10) 2_565 2_565 ?
O3 Cu1 O6 87.48(10) . 2_565 ?
O3 Cu1 O6 87.48(10) 2_565 . ?
O3 Cu1 O6 92.52(10) . . ?
O6 Cu1 O6 180.0 2_565 . ?
O3 Cu1 N13 90.06(12) 2_565 2_565 ?
O3 Cu1 N13 89.94(12) . 2_565 ?
O6 Cu1 N13 89.54(12) 2_565 2_565 ?
O6 Cu1 N13 90.46(12) . 2_565 ?
O3 Cu1 N13 89.94(12) 2_565 . ?
O3 Cu1 N13 90.06(12) . . ?
O6 Cu1 N13 90.46(12) 2_565 . ?
O6 Cu1 N13 89.54(12) . . ?
N13 Cu1 N13 180.00(16) 2_565 . ?
F1D C1 F1F 115.0(17) . . ?
F1D C1 F1A 50(2) . . ?
F1F C1 F1A 123.8(16) . . ?
F1D C1 F1B 128.7(10) . . ?
F1F C1 F1B 30(3) . . ?
F1A C1 F1B 108.6(5) . . ?
F1D C1 F1C 59(2) . . ?
F1F C1 F1C 73(3) . . ?
F1A C1 F1C 107.1(6) . . ?
F1B C1 F1C 103.1(4) . . ?
F1D C1 F1E 99.8(18) . . ?
F1F C1 F1E 98(2) . . ?
F1A C1 F1E 51.0(11) . . ?
F1B C1 F1E 69.3(14) . . ?
F1C C1 F1E 147.1(8) . . ?
F1D C1 C2 117.3(10) . . ?
F1F C1 C2 118.7(13) . . ?
F1A C1 C2 113.7(4) . . ?
F1B C1 C2 114.0(4) . . ?
F1C C1 C2 109.7(4) . . ?
F1E C1 C2 102.3(8) . . ?
O3 C2 C4 129.5(3) . . ?
O3 C2 C1 112.8(3) . . ?
C4 C2 C1 117.7(3) . . ?
C2 O3 Cu1 122.9(2) . . ?
C2 C4 C5 124.3(3) . . ?
C2 C4 H4A 117.9 . . ?
C5 C4 H4A 117.9 . . ?
O6 C5 C4 123.3(3) . . ?
O6 C5 C7 116.7(3) . . ?
C4 C5 C7 120.0(3) . . ?
C5 O6 Cu1 127.2(2) . . ?
C12 C7 C8 116.8(4) . . ?
C12 C7 C5 124.1(3) . . ?
C8 C7 C5 119.1(3) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C11 C10 C9 118.6(5) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C7 C12 C11 121.8(4) . . ?
C7 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C14 N13 C18 114.8(4) . . ?
C14 N13 Cu1 124.0(3) . . ?
C18 N13 Cu1 121.1(3) . . ?
N13 C14 C15 125.2(4) . . ?
N13 C14 H14A 117.4 . . ?
C15 C14 H14A 117.4 . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 C17 116.9(4) . . ?
C15 C16 C19 121.3(4) . . ?
C17 C16 C19 121.8(3) . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
N13 C18 C17 124.6(4) . . ?
N13 C18 H18A 117.7 . . ?
C17 C18 H18A 117.7 . . ?
N28 C19 N20 107.2(4) . . ?
N28 C19 C16 126.0(3) . . ?
N20 C19 C16 126.8(4) . . ?
O21 N20 C19 125.9(4) . . ?
O21 N20 C22 120.1(4) . . ?
C19 N20 C22 113.9(4) . . ?
N20 C22 C23 107.7(5) . . ?
N20 C22 C24 106.2(6) . . ?
C23 C22 C24 107.0(7) . . ?
N20 C22 C25 102.0(3) . . ?
C23 C22 C25 117.7(5) . . ?
C24 C22 C25 115.4(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 N28 109.1(4) . . ?
C27 C25 C22 118.2(5) . . ?
N28 C25 C22 101.5(4) . . ?
C27 C25 C26 110.7(7) . . ?
N28 C25 C26 104.7(4) . . ?
C22 C25 C26 111.3(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O29 N28 C19 125.3(3) . . ?
O29 N28 C25 120.3(3) . . ?
C19 N28 C25 114.1(3) . . ?
O32 Cu2 O32 180.0 2_556 . ?
O32 Cu2 O35 92.69(11) 2_556 2_556 ?
O32 Cu2 O35 87.31(11) . 2_556 ?
O32 Cu2 O35 87.31(11) 2_556 . ?
O32 Cu2 O35 92.69(11) . . ?
O35 Cu2 O35 180.00(16) 2_556 . ?
F30B C30 F30A 106.4(4) . . ?
F30B C30 F30C 105.6(4) . . ?
F30A C30 F30C 106.8(4) . . ?
F30B C30 C31 112.7(4) . . ?
F30A C30 C31 114.0(4) . . ?
F30C C30 C31 110.9(4) . . ?
O32 C31 C33 129.0(4) . . ?
O32 C31 C30 112.5(3) . . ?
C33 C31 C30 118.6(4) . . ?
C31 O32 Cu2 123.6(2) . . ?
C31 C33 C34 123.4(4) . . ?
C31 C33 H33A 118.3 . . ?
C34 C33 H33A 118.3 . . ?
O35 C34 C33 122.8(4) . . ?
O35 C34 C36 116.5(3) . . ?
C33 C34 C36 120.6(3) . . ?
C34 O35 Cu2 127.2(2) . . ?
C41 C36 C37 118.4(4) . . ?
C41 C36 C34 119.5(4) . . ?
C37 C36 C34 122.0(4) . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C36 C41 C40 120.7(5) . . ?
C36 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.055

_chemical_name_common            
;bis-4-pyridil-nitronylnitroxide-bis-2-phenyl-
trifluoroacetylacetonate-copper
;