#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306234
loop_
_publ_author_name
'Victor I. Ovcharenko'
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Elena V. Gorelik'
_publ_section_title
;
Thermally Induced Magnetic Anomalies in Solvates of the
Bis(hexafluoroacetylacetonate)copper(II) Complex with Pyrazolyl-Substituted
Nitronyl Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9537
_journal_page_last               9552
_journal_paper_doi               10.1021/ic8011074
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C27 H32 Cu F12 N4 O6'
_chemical_formula_weight         800.11
_chemical_name_systematic
; 
 catena-(bis(m2-4,4,5,5-Tetramethyl-2-
 (1-butylpyrazole-4-yl)-4,5-dihydro-1H-
 imidazol-3-oxide-1-oxyl)-tetrakis(1,
 1,1,5,5,5-hexafluoropentan-2,4-
 dionato)-di-copper(ii)) hexane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.5890(10)
_cell_angle_beta                 112.086(2)
_cell_angle_gamma                96.953(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7917(10)
_cell_length_b                   13.3108(12)
_cell_length_c                   13.5539(12)
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.35
_cell_volume                     1750.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7548
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0034(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.734
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1066P)²+2.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4349
_reflns_number_total             4983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_34.cif
_cod_data_source_block           hex240
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 0.5000 0.0415(2) Uani 1 2 d S . .
O1 O 0.3684(2) 0.37187(16) 0.47203(18) 0.0514(5) Uani 1 1 d . . .
C1 C 0.1988(5) 0.2524(3) 0.4804(4) 0.0740(11) Uani 1 1 d . . .
F1 F 0.0942(17) 0.2470(15) 0.5037(18) 0.120(7) Uani 0.50 1 d P . .
F2 F 0.166(2) 0.2060(13) 0.3851(12) 0.130(8) Uani 0.50 1 d P . .
F3 F 0.284(2) 0.2006(13) 0.5417(19) 0.178(10) Uani 0.50 1 d P . .
F1A F 0.117(2) 0.2371(17) 0.5294(19) 0.129(8) Uani 0.50 1 d P . .
F2A F 0.124(2) 0.2210(15) 0.3758(12) 0.147(8) Uani 0.50 1 d P . .
F3A F 0.2782(14) 0.1902(11) 0.5080(18) 0.119(6) Uani 0.50 1 d P . .
C2 C 0.2748(3) 0.3640(3) 0.5042(3) 0.0519(8) Uani 1 1 d . . .
C3 C 0.2342(4) 0.4416(3) 0.5565(3) 0.0619(10) Uani 1 1 d . . .
H3A H 0.177(4) 0.427(3) 0.573(3) 0.070(13) Uiso 1 1 d . . .
C4 C 0.2937(3) 0.5444(3) 0.5792(3) 0.0512(8) Uani 1 1 d . . .
C5 C 0.2432(5) 0.6243(3) 0.6389(4) 0.0718(11) Uani 1 1 d . . .
F4 F 0.2011(17) 0.6928(11) 0.5821(12) 0.140(7) Uani 0.50 1 d P . .
F5 F 0.1590(18) 0.5910(9) 0.6765(15) 0.139(6) Uani 0.50 1 d P . .
F6 F 0.3484(11) 0.6813(10) 0.7290(12) 0.117(5) Uani 0.50 1 d P . .
F4A F 0.292(2) 0.6288(15) 0.7370(9) 0.155(6) Uani 0.50 1 d P . .
F5A F 0.1083(11) 0.5952(10) 0.6088(11) 0.111(4) Uani 0.50 1 d P . .
F6A F 0.2520(17) 0.7097(8) 0.6148(16) 0.139(8) Uani 0.50 1 d P . .
O2 O 0.3890(2) 0.58228(17) 0.55654(18) 0.0509(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0478(2) Uani 1 2 d S . .
O3 O 0.0178(2) -0.04850(16) 0.13463(19) 0.0525(6) Uani 1 1 d . . .
C6 C -0.0039(5) -0.0587(3) 0.2975(4) 0.0729(11) Uani 1 1 d . . .
F7 F -0.0229(4) -0.0015(2) 0.3741(2) 0.1239(12) Uani 1 1 d . . .
F8 F -0.0663(5) -0.1517(2) 0.2830(3) 0.1470(16) Uani 1 1 d . . .
F9 F 0.1241(4) -0.0659(4) 0.3375(3) 0.168(2) Uani 1 1 d . . .
C7 C -0.0445(4) -0.0213(2) 0.1921(3) 0.0523(8) Uani 1 1 d . . .
C8 C -0.1457(4) 0.0368(3) 0.1688(3) 0.0629(10) Uani 1 1 d . . .
H8A H -0.176(4) 0.044(3) 0.209(3) 0.061(12) Uiso 1 1 d . . .
C9 C -0.1944(3) 0.0725(2) 0.0740(3) 0.0492(8) Uani 1 1 d . . .
C10 C -0.3089(4) 0.1330(3) 0.0534(4) 0.0643(10) Uani 1 1 d . . .
F10 F -0.3985(17) 0.1095(15) -0.0473(10) 0.112(7) Uani 0.50 1 d P . .
F11 F -0.260(2) 0.2304(11) 0.0723(18) 0.126(7) Uani 0.50 1 d P . .
F12 F -0.3726(14) 0.1211(14) 0.1174(16) 0.107(6) Uani 0.50 1 d P . .
F10A F -0.3512(18) 0.1488(15) 0.1302(13) 0.120(6) Uani 0.50 1 d P . .
F11A F -0.4160(19) 0.0810(17) -0.0280(15) 0.152(8) Uani 0.50 1 d P . .
F12A F -0.276(2) 0.2229(12) 0.0378(17) 0.110(7) Uani 0.50 1 d P . .
O4 O -0.1535(2) 0.06286(16) -0.00156(18) 0.0489(5) Uani 1 1 d . . .
O01 O 0.4096(2) 0.51833(17) 0.32318(19) 0.0556(6) Uani 1 1 d . . .
N1 N 0.2847(3) 0.52610(19) 0.2705(2) 0.0480(6) Uani 1 1 d . . .
C01 C 0.2451(4) 0.6287(2) 0.2535(3) 0.0540(8) Uani 1 1 d . . .
C011 C 0.3165(5) 0.7097(3) 0.3583(4) 0.0691(11) Uani 1 1 d . . .
H01A H 0.299(4) 0.689(3) 0.419(4) 0.079(13) Uiso 1 1 d . . .
H01B H 0.301(4) 0.768(4) 0.352(3) 0.075(13) Uiso 1 1 d . . .
H01C H 0.416(5) 0.717(4) 0.382(4) 0.096(16) Uiso 1 1 d . . .
C012 C 0.2912(6) 0.6562(4) 0.1658(4) 0.0760(12) Uani 1 1 d . . .
H01D H 0.259(5) 0.606(4) 0.099(4) 0.090(14) Uiso 1 1 d . . .
H01E H 0.385(4) 0.657(3) 0.191(3) 0.052(10) Uiso 1 1 d . . .
H01F H 0.269(5) 0.717(4) 0.149(4) 0.088(14) Uiso 1 1 d . . .
C02 C 0.0894(4) 0.5980(2) 0.2134(3) 0.0530(8) Uani 1 1 d . . .
C021 C 0.0378(5) 0.6057(3) 0.3041(4) 0.0657(10) Uani 1 1 d . . .
H02A H 0.088(4) 0.572(3) 0.361(3) 0.068(11) Uiso 1 1 d . . .
H02B H -0.059(5) 0.583(3) 0.275(3) 0.069(12) Uiso 1 1 d . . .
H02C H 0.050(4) 0.675(4) 0.338(3) 0.078(12) Uiso 1 1 d . . .
C022 C 0.0064(6) 0.6493(4) 0.1244(4) 0.0717(11) Uani 1 1 d . . .
H02D H 0.026(4) 0.637(3) 0.066(4) 0.081(14) Uiso 1 1 d . . .
H02E H 0.026(4) 0.724(4) 0.151(4) 0.084(13) Uiso 1 1 d . . .
H02F H -0.087(5) 0.626(3) 0.104(4) 0.083(14) Uiso 1 1 d . . .
N2 N 0.0675(3) 0.4845(2) 0.1673(2) 0.0499(6) Uani 1 1 d . . .
O02 O -0.0498(2) 0.43019(19) 0.1073(2) 0.0643(7) Uani 1 1 d . . .
C03 C 0.1829(3) 0.4470(2) 0.2091(3) 0.0457(7) Uani 1 1 d . . .
C04 C 0.1942(3) 0.3403(2) 0.1886(2) 0.0435(7) Uani 1 1 d . . .
C05 C 0.0924(4) 0.2550(2) 0.1209(3) 0.0473(7) Uani 1 1 d . . .
H05A H 0.004(3) 0.253(2) 0.084(3) 0.042(8) Uiso 1 1 d . . .
N3 N 0.1409(3) 0.16846(19) 0.1194(2) 0.0500(6) Uani 1 1 d . . .
N4 N 0.2755(3) 0.1979(2) 0.1872(2) 0.0536(7) Uani 1 1 d . . .
C041 C 0.3648(4) 0.1216(3) 0.2073(3) 0.0718(11) Uani 1 1 d D . .
H04A H 0.3136 0.0550 0.1608 0.086 Uiso 1 1 calc R . .
H04B H 0.4396 0.1421 0.1869 0.086 Uiso 1 1 calc R . .
C042 C 0.4197(8) 0.1098(5) 0.3180(5) 0.142(3) Uani 1 1 d D . .
H04C H 0.3475 0.1038 0.3442 0.171 Uiso 1 1 calc R . .
H04D H 0.4877 0.1707 0.3630 0.171 Uiso 1 1 calc R . .
C043 C 0.4880(12) 0.0089(10) 0.3289(8) 0.203(5) Uani 1 1 d D . .
H04E H 0.4598 -0.0302 0.3743 0.244 Uiso 1 1 calc R . .
H04F H 0.4607 -0.0355 0.2577 0.244 Uiso 1 1 calc R . .
C044 C 0.6165(14) 0.0411(9) 0.3720(15) 0.270(8) Uani 1 1 d D . .
H04G H 0.6614 -0.0168 0.3834 0.405 Uiso 1 1 calc R . .
H04H H 0.6415 0.0876 0.4407 0.405 Uiso 1 1 calc R . .
H04I H 0.6435 0.0766 0.3245 0.405 Uiso 1 1 calc R . .
C06 C 0.3095(4) 0.2989(3) 0.2287(3) 0.0531(8) Uani 1 1 d . . .
H06A H 0.399(4) 0.328(3) 0.274(3) 0.049(9) Uiso 1 1 d . . .
C1A C 0.6377(12) 0.7260(11) 0.0395(12) 0.224(5) Uani 1 1 d D . .
H1AA H 0.6031 0.7678 -0.0128 0.336 Uiso 1 1 calc R . .
H1AB H 0.7326 0.7277 0.0560 0.336 Uiso 1 1 calc R . .
H1AC H 0.6264 0.7525 0.1049 0.336 Uiso 1 1 calc R . .
C2A C 0.5577(18) 0.6121(16) -0.0085(16) 0.348(14) Uani 1 1 d D . .
H2AA H 0.4641 0.6169 -0.0503 0.418 Uiso 1 1 calc R . .
H2AB H 0.5921 0.5834 -0.0609 0.418 Uiso 1 1 calc R . .
C3A C 0.550(2) 0.5335(15) 0.0528(12) 0.72(5) Uani 1 1 d D . .
H3AA H 0.5120 0.5511 0.1061 0.867 Uiso 1 1 calc R . .
H3AB H 0.6343 0.5088 0.0844 0.867 Uiso 1 1 calc R . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.00(14) 2_666 . ?
O1 Cu1 O2 89.71(9) 2_666 . ?
O1 Cu1 O2 90.29(9) . . ?
O1 Cu1 O2 90.30(9) 2_666 2_666 ?
O1 Cu1 O2 89.71(9) . 2_666 ?
O2 Cu1 O2 179.998(1) . 2_666 ?
O1 Cu1 O01 86.22(8) 2_666 . ?
O1 Cu1 O01 93.78(8) . . ?
O2 Cu1 O01 98.45(9) . . ?
O2 Cu1 O01 81.55(9) 2_666 . ?
O1 Cu1 O01 93.78(8) 2_666 2_666 ?
O1 Cu1 O01 86.22(8) . 2_666 ?
O2 Cu1 O01 81.55(9) . 2_666 ?
O2 Cu1 O01 98.45(9) 2_666 2_666 ?
O01 Cu1 O01 180.00(5) . 2_666 ?
C2 O1 Cu1 125.4(2) . . ?
F2 C1 F3A 86.6(14) . . ?
F2 C1 F1 110.0(13) . . ?
F3A C1 F1 119.7(13) . . ?
F2 C1 F1A 120.2(13) . . ?
F3A C1 F1A 104.2(13) . . ?
F1 C1 F1A 18(2) . . ?
F2 C1 F2A 22.0(15) . . ?
F3A C1 F2A 107.3(13) . . ?
F1 C1 F2A 92.7(14) . . ?
F1A C1 F2A 106.6(14) . . ?
F2 C1 F3 105.2(14) . . ?
F3A C1 F3 19.0(17) . . ?
F1 C1 F3 108.4(14) . . ?
F1A C1 F3 91.2(15) . . ?
F2A C1 F3 125.1(14) . . ?
F2 C1 C2 112.9(9) . . ?
F3A C1 C2 112.6(7) . . ?
F1 C1 C2 112.4(9) . . ?
F1A C1 C2 115.8(10) . . ?
F2A C1 C2 109.8(9) . . ?
F3 C1 C2 107.6(9) . . ?
C1 F2 F3A 47.1(8) . . ?
C1 F3A F2 46.3(8) . . ?
O1 C2 C3 128.0(3) . . ?
O1 C2 C1 113.4(3) . . ?
C3 C2 C1 118.7(3) . . ?
C4 C3 C2 123.1(4) . . ?
O2 C4 C3 127.2(3) . . ?
O2 C4 C5 113.6(3) . . ?
C3 C4 C5 119.2(3) . . ?
F4A C5 F6A 113.3(11) . . ?
F4A C5 F5 65.2(10) . . ?
F6A C5 F5 123.7(10) . . ?
F4A C5 F4 131.9(10) . . ?
F6A C5 F4 25.1(11) . . ?
F5 C5 F4 111.6(11) . . ?
F4A C5 F5A 104.3(10) . . ?
F6A C5 F5A 102.3(10) . . ?
F5 C5 F5A 39.7(8) . . ?
F4 C5 F5A 80.6(10) . . ?
F4A C5 F6 41.4(10) . . ?
F6A C5 F6 78.5(10) . . ?
F5 C5 F6 102.7(10) . . ?
F4 C5 F6 102.9(9) . . ?
F5A C5 F6 135.6(7) . . ?
F4A C5 C4 111.7(7) . . ?
F6A C5 C4 114.5(7) . . ?
F5 C5 C4 117.2(6) . . ?
F4 C5 C4 111.1(8) . . ?
F5A C5 C4 109.6(6) . . ?
F6 C5 C4 110.0(6) . . ?
F6A F4 C5 71(2) . . ?
F6A F4 F5A 115(3) . . ?
C5 F4 F5A 50.9(6) . . ?
F5A F5 C5 74.9(13) . . ?
F5A F5 F4A 129.6(19) . . ?
C5 F5 F4A 55.8(8) . . ?
F4A F6 C5 61.6(10) . . ?
F4A F6 F6A 103.0(15) . . ?
C5 F6 F6A 47.5(6) . . ?
F6 F4A C5 77.0(16) . . ?
F6 F4A F5 129(2) . . ?
C5 F4A F5 59.0(7) . . ?
F5 F5A C5 65.4(12) . . ?
F5 F5A F4 104.8(16) . . ?
C5 F5A F4 48.4(6) . . ?
F4 F6A C5 84(2) . . ?
F4 F6A F6 136(2) . . ?
C5 F6A F6 54.0(7) . . ?
C4 O2 Cu1 124.7(2) . . ?
O4 Cu2 O4 180.0 . 2 ?
O4 Cu2 O3 87.95(9) . 2 ?
O4 Cu2 O3 92.06(9) 2 2 ?
O4 Cu2 O3 92.05(9) . . ?
O4 Cu2 O3 87.94(9) 2 . ?
O3 Cu2 O3 180.0 2 . ?
O4 Cu2 N3 84.74(9) . . ?
O4 Cu2 N3 95.27(9) 2 . ?
O3 Cu2 N3 92.90(9) 2 . ?
O3 Cu2 N3 87.10(9) . . ?
O4 Cu2 N3 95.27(9) . 2 ?
O4 Cu2 N3 84.73(9) 2 2 ?
O3 Cu2 N3 87.10(9) 2 2 ?
O3 Cu2 N3 92.90(9) . 2 ?
N3 Cu2 N3 180.0 . 2 ?
O4 Cu2 C9 21.15(10) . . ?
O4 Cu2 C9 158.85(10) 2 . ?
O3 Cu2 C9 108.86(9) 2 . ?
O3 Cu2 C9 71.15(9) . . ?
N3 Cu2 C9 80.90(9) . . ?
N3 Cu2 C9 99.10(9) 2 . ?
O4 Cu2 C9 158.85(10) . 2 ?
O4 Cu2 C9 21.15(10) 2 2 ?
O3 Cu2 C9 71.15(9) 2 2 ?
O3 Cu2 C9 108.85(9) . 2 ?
N3 Cu2 C9 99.10(9) . 2 ?
N3 Cu2 C9 80.90(9) 2 2 ?
C9 Cu2 C9 180.0 . 2 ?
O4 Cu2 C7 108.75(10) . 2 ?
O4 Cu2 C7 71.25(10) 2 2 ?
O3 Cu2 C7 21.15(9) 2 2 ?
O3 Cu2 C7 158.84(9) . 2 ?
N3 Cu2 C7 98.31(9) . 2 ?
N3 Cu2 C7 81.69(9) 2 2 ?
C9 Cu2 C7 129.82(10) . 2 ?
C9 Cu2 C7 50.18(10) 2 2 ?
O4 Cu2 C7 71.25(10) . . ?
O4 Cu2 C7 108.75(10) 2 . ?
O3 Cu2 C7 158.85(9) 2 . ?
O3 Cu2 C7 21.15(9) . . ?
N3 Cu2 C7 81.69(9) . . ?
N3 Cu2 C7 98.31(9) 2 . ?
C9 Cu2 C7 50.18(10) . . ?
C9 Cu2 C7 129.82(10) 2 . ?
C7 Cu2 C7 180.0 2 . ?
O4 Cu2 C8 46.17(10) . . ?
O4 Cu2 C8 133.83(10) 2 . ?
O3 Cu2 C8 133.71(9) 2 . ?
O3 Cu2 C8 46.29(9) . . ?
N3 Cu2 C8 79.20(10) . . ?
N3 Cu2 C8 100.80(10) 2 . ?
C9 Cu2 C8 25.04(10) . . ?
C9 Cu2 C8 154.96(10) 2 . ?
C7 Cu2 C8 154.80(10) 2 . ?
C7 Cu2 C8 25.20(10) . . ?
O4 Cu2 C8 133.83(10) . 2 ?
O4 Cu2 C8 46.17(10) 2 2 ?
O3 Cu2 C8 46.29(9) 2 2 ?
O3 Cu2 C8 133.71(9) . 2 ?
N3 Cu2 C8 100.80(10) . 2 ?
N3 Cu2 C8 79.20(10) 2 2 ?
C9 Cu2 C8 154.96(10) . 2 ?
C9 Cu2 C8 25.04(10) 2 2 ?
C7 Cu2 C8 25.20(10) 2 2 ?
C7 Cu2 C8 154.80(10) . 2 ?
C8 Cu2 C8 180.00(10) . 2 ?
C7 O3 Cu2 124.0(2) . . ?
F8 C6 F7 108.2(4) . . ?
F8 C6 F9 103.2(4) . . ?
F7 C6 F9 106.2(4) . . ?
F8 C6 C7 111.5(4) . . ?
F7 C6 C7 114.8(3) . . ?
F9 C6 C7 112.2(3) . . ?
O3 C7 C8 127.4(3) . . ?
O3 C7 C6 114.9(3) . . ?
C8 C7 C6 117.7(3) . . ?
O3 C7 Cu2 34.85(15) . . ?
C8 C7 Cu2 92.8(2) . . ?
C6 C7 Cu2 149.4(3) . . ?
C9 C8 C7 123.1(3) . . ?
C9 C8 Cu2 61.3(2) . . ?
C7 C8 Cu2 62.0(2) . . ?
O4 C9 C8 127.5(3) . . ?
O4 C9 C10 112.8(3) . . ?
C8 C9 C10 119.7(3) . . ?
O4 C9 Cu2 33.91(14) . . ?
C8 C9 Cu2 93.7(2) . . ?
C10 C9 Cu2 146.5(3) . . ?
F12A C10 F10A 104.9(12) . . ?
F12A C10 F11A 110.5(14) . . ?
F10A C10 F11A 103.0(13) . . ?
F12A C10 F11 19.0(17) . . ?
F10A C10 F11 90.5(13) . . ?
F11A C10 F11 126.9(14) . . ?
F12A C10 F12 120.1(11) . . ?
F10A C10 F12 17.2(15) . . ?
F11A C10 F12 89.2(13) . . ?
F11 C10 F12 107.1(12) . . ?
F12A C10 F10 87.8(14) . . ?
F10A C10 F10 118.6(11) . . ?
F11A C10 F10 24.3(16) . . ?
F11 C10 F10 105.7(13) . . ?
F12 C10 F10 108.6(10) . . ?
F12A C10 C9 112.7(8) . . ?
F10A C10 C9 115.5(9) . . ?
F11A C10 C9 109.7(10) . . ?
F11 C10 C9 109.7(10) . . ?
F12 C10 C9 112.0(9) . . ?
F10 C10 C9 113.4(8) . . ?
F11A F10 C10 76(3) . . ?
F11A F10 F12A 119(3) . . ?
C10 F10 F12A 45.5(8) . . ?
F10 F11A C10 80(3) . . ?
C10 F12A F10 46.8(8) . . ?
C9 O4 Cu2 124.9(2) . . ?
N1 O01 Cu1 124.86(19) . . ?
O01 N1 C03 125.2(3) . . ?
O01 N1 C01 121.9(2) . . ?
C03 N1 C01 111.8(3) . . ?
N1 C01 C011 110.2(3) . . ?
N1 C01 C012 105.3(3) . . ?
C011 C01 C012 110.7(4) . . ?
N1 C01 C02 100.1(2) . . ?
C011 C01 C02 116.0(3) . . ?
C012 C01 C02 113.4(3) . . ?
N2 C02 C022 108.8(3) . . ?
N2 C02 C021 105.9(3) . . ?
C022 C02 C021 110.3(3) . . ?
N2 C02 C01 100.8(2) . . ?
C022 C02 C01 115.7(3) . . ?
C021 C02 C01 114.3(3) . . ?
O02 N2 C03 125.3(3) . . ?
O02 N2 C02 122.6(3) . . ?
C03 N2 C02 111.5(3) . . ?
N1 C03 N2 108.5(3) . . ?
N1 C03 C04 125.9(3) . . ?
N2 C03 C04 125.6(3) . . ?
C06 C04 C05 104.2(3) . . ?
C06 C04 C03 127.5(3) . . ?
C05 C04 C03 128.2(3) . . ?
N3 C05 C04 111.5(3) . . ?
C05 N3 N4 104.7(3) . . ?
C05 N3 Cu2 122.5(2) . . ?
N4 N3 Cu2 132.61(18) . . ?
C06 N4 N3 111.9(3) . . ?
C06 N4 C041 127.3(3) . . ?
N3 N4 C041 120.8(3) . . ?
C042 C041 N4 114.2(4) . . ?
C041 C042 C043 111.3(5) . . ?
C044 C043 C042 106.8(12) . . ?
N4 C06 C04 107.8(3) . . ?
C3A C2A C1A 126.2(15) . . ?
C2A C3A C3A 86.5(17) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.971(2) 2_666 ?
Cu1 O1 1.971(2) . ?
Cu1 O2 1.994(2) . ?
Cu1 O2 1.994(2) 2_666 ?
Cu1 O01 2.287(2) . ?
Cu1 O01 2.287(2) 2_666 ?
O1 C2 1.242(4) . ?
C1 F2 1.242(13) . ?
C1 F3A 1.257(13) . ?
C1 F1 1.277(16) . ?
C1 F1A 1.301(17) . ?
C1 F2A 1.310(15) . ?
C1 F3 1.329(19) . ?
C1 C2 1.532(5) . ?
F2 F3A 1.71(3) . ?
C2 C3 1.373(5) . ?
C3 C4 1.375(5) . ?
C4 O2 1.252(4) . ?
C4 C5 1.515(5) . ?
C5 F4A 1.221(12) . ?
C5 F6A 1.231(11) . ?
C5 F5 1.266(11) . ?
C5 F4 1.295(12) . ?
C5 F5A 1.344(12) . ?
C5 F6 1.352(12) . ?
F4 F6A 0.55(2) . ?
F4 F5A 1.71(2) . ?
F5 F5A 0.889(17) . ?
F5 F4A 1.341(19) . ?
F6 F4A 0.92(2) . ?
F6 F6A 1.64(2) . ?
Cu2 O4 1.939(2) . ?
Cu2 O4 1.939(2) 2 ?
Cu2 O3 1.975(2) 2 ?
Cu2 O3 1.975(2) . ?
Cu2 N3 2.490(3) . ?
Cu2 N3 2.490(3) 2 ?
Cu2 C9 2.849(3) . ?
Cu2 C9 2.849(3) 2 ?
Cu2 C7 2.866(3) 2 ?
Cu2 C7 2.866(3) . ?
Cu2 C8 3.241(4) . ?
Cu2 C8 3.241(4) 2 ?
O3 C7 1.248(4) . ?
C6 F8 1.285(5) . ?
C6 F7 1.288(5) . ?
C6 F9 1.302(5) . ?
C6 C7 1.509(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.375(5) . ?
C9 O4 1.254(4) . ?
C9 C10 1.518(5) . ?
C10 F12A 1.276(13) . ?
C10 F10A 1.285(13) . ?
C10 F11A 1.284(18) . ?
C10 F11 1.288(16) . ?
C10 F12 1.308(14) . ?
C10 F10 1.304(14) . ?
F10 F11A 0.55(4) . ?
F10 F12A 1.79(3) . ?
O01 N1 1.292(3) . ?
N1 C03 1.334(4) . ?
N1 C01 1.504(4) . ?
C01 C011 1.514(5) . ?
C01 C012 1.527(6) . ?
C01 C02 1.538(5) . ?
C02 N2 1.499(4) . ?
C02 C022 1.519(5) . ?
C02 C021 1.523(5) . ?
N2 O02 1.271(3) . ?
N2 C03 1.351(4) . ?
C03 C04 1.436(4) . ?
C04 C06 1.376(5) . ?
C04 C05 1.402(4) . ?
C05 N3 1.323(4) . ?
N3 N4 1.363(4) . ?
N4 C06 1.325(4) . ?
N4 C041 1.469(4) . ?
C041 C042 1.432(7) . ?
C042 C043 1.607(9) . ?
C043 C044 1.273(11) . ?
C1A C2A 1.559(14) . ?
C2A C3A 1.442(18) . ?
C3A C3A 1.50(2) 2_665 ?
