#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306224.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_4306224
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            'C27.5 H33 Cu F12 N4 O6'
_chemical_formula_weight         807.12
_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)) heptane 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                98.345(5)
_cell_angle_beta                 112.438(5)
_cell_angle_gamma                96.676(6)
_cell_formula_units_Z            2
_cell_length_a                   10.958(3)
_cell_length_b                   13.378(4)
_cell_length_c                   13.420(4)
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.52
_cell_volume                     1767.2(9)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7486
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          5.489
_refine_ls_shift/su_mean         0.142
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+0.2992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                4301
_reflns_number_total             5011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_24.cif
_cod_data_source_block           hept240
_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_original_cell_volume        1767.1(9)
_cod_original_formula_sum        'C27.50 H33 Cu F12 N4 O6'
_cod_database_code               4306224
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 0.04235(16) Uani 1 2 d S . .
O1 O 0.3724(2) 0.37272(15) 0.47308(17) 0.0515(5) Uani 1 1 d . . .
C1 C 0.2064(5) 0.2560(3) 0.4822(4) 0.0713(10) Uani 1 1 d . . .
F1 F 0.1163(4) 0.2441(2) 0.5211(3) 0.1413(13) Uani 1 1 d . . .
F2 F 0.1546(7) 0.2078(5) 0.3696(5) 0.0834(17) Uani 0.50 1 d P . .
F3 F 0.2706(13) 0.2054(8) 0.5274(16) 0.195(8) Uani 0.50 1 d P . .
F2A F 0.1549(17) 0.2229(9) 0.3979(9) 0.240(8) Uani 0.50 1 d P . .
F3A F 0.3031(11) 0.1910(7) 0.5310(9) 0.104(2) Uani 0.50 1 d P . .
C2 C 0.2806(3) 0.3648(2) 0.5063(3) 0.0527(8) Uani 1 1 d . . .
C3 C 0.2406(4) 0.4422(3) 0.5588(3) 0.0628(9) Uani 1 1 d . . .
H3A H 0.186(4) 0.425(3) 0.585(3) 0.069(11) Uiso 1 1 d . . .
C4 C 0.3001(3) 0.5434(2) 0.5825(3) 0.0516(8) Uani 1 1 d . . .
C5 C 0.2513(4) 0.6231(3) 0.6440(4) 0.0761(11) Uani 1 1 d . . .
F4 F 0.2196(10) 0.6961(7) 0.5926(8) 0.131(4) Uani 0.50 1 d P . .
F5 F 0.1700(9) 0.5898(5) 0.6826(8) 0.135(3) Uani 0.50 1 d P . .
F6 F 0.3613(8) 0.6774(7) 0.7375(8) 0.127(3) Uani 0.50 1 d P . .
F4A F 0.2971(12) 0.6257(9) 0.7422(6) 0.161(5) Uani 0.50 1 d P . .
F5A F 0.1151(7) 0.5966(6) 0.6086(7) 0.116(3) Uani 0.50 1 d P . .
F6A F 0.2601(12) 0.7096(6) 0.6197(11) 0.137(4) Uani 0.50 1 d P . .
O2 O 0.3931(2) 0.58135(15) 0.55933(17) 0.0505(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.04976(16) Uani 1 2 d S . .
O3 O 0.0271(2) -0.04594(15) 0.13840(17) 0.0541(5) Uani 1 1 d . . .
C6 C 0.0200(5) -0.0530(3) 0.3084(3) 0.0722(10) Uani 1 1 d . . .
F7 F -0.0007(4) 0.0017(2) 0.3857(2) 0.1298(11) Uani 1 1 d . . .
F8 F -0.0276(4) -0.14786(19) 0.2962(2) 0.1433(14) Uani 1 1 d . . .
F9 F 0.1493(4) -0.0490(4) 0.3493(3) 0.1614(15) Uani 1 1 d . . .
C7 C -0.0289(3) -0.0172(2) 0.2003(3) 0.0539(8) Uani 1 1 d . . .
C8 C -0.1291(4) 0.0407(3) 0.1792(3) 0.0627(9) Uani 1 1 d . . .
H8A H -0.156(4) 0.049(3) 0.226(3) 0.075(12) Uiso 1 1 d . . .
C9 C -0.1830(3) 0.0737(2) 0.0824(3) 0.0497(8) Uani 1 1 d . . .
C10 C -0.2975(4) 0.1333(3) 0.0638(3) 0.0682(10) Uani 1 1 d . . .
F10 F -0.3903(9) 0.1086(9) -0.0402(8) 0.124(4) Uani 0.50 1 d P . .
F11 F -0.2576(10) 0.2303(7) 0.0769(9) 0.116(4) Uani 0.50 1 d P . .
F12 F -0.3612(7) 0.1281(7) 0.1249(7) 0.099(2) Uani 0.50 1 d P . .
F10A F -0.3183(11) 0.1517(10) 0.1546(8) 0.160(5) Uani 0.50 1 d P . .
F11A F -0.4062(9) 0.0742(8) -0.0088(10) 0.135(5) Uani 0.50 1 d P . .
F12A F -0.2744(11) 0.2143(8) 0.0331(10) 0.118(3) Uani 0.50 1 d P . .
O4 O -0.1493(2) 0.06238(15) 0.00302(17) 0.0504(5) Uani 1 1 d . . .
O01 O 0.4051(2) 0.51826(16) 0.32049(18) 0.0561(6) Uani 1 1 d . . .
N1 N 0.2809(2) 0.52507(18) 0.2689(2) 0.0491(6) Uani 1 1 d . . .
C01 C 0.2393(3) 0.6264(2) 0.2518(3) 0.0537(8) Uani 1 1 d . . .
C011 C 0.3107(4) 0.7073(2) 0.3572(3) 0.0674(10) Uani 1 1 d . . .
H01A H 0.4058 0.7182 0.3766 0.084(13) Uiso 1 1 calc R . .
H01B H 0.2922 0.6844 0.4155 0.080(12) Uiso 1 1 calc R . .
H01C H 0.2792 0.7706 0.3463 0.076(11) Uiso 1 1 calc R . .
C012 C 0.2794(5) 0.6552(4) 0.1621(4) 0.0744(11) Uani 1 1 d . . .
H01D H 0.366(4) 0.658(2) 0.188(3) 0.055(10) Uiso 1 1 d . . .
H01E H 0.265(4) 0.723(4) 0.154(4) 0.103(15) Uiso 1 1 d . . .
H01F H 0.245(4) 0.611(3) 0.099(3) 0.067(11) Uiso 1 1 d . . .
C02 C 0.0861(3) 0.5948(2) 0.2140(3) 0.0528(8) Uani 1 1 d . . .
C021 C 0.0400(5) 0.6012(3) 0.3075(3) 0.0670(10) Uani 1 1 d . . .
H02A H -0.060(4) 0.574(3) 0.278(3) 0.085(12) Uiso 1 1 d . . .
H02B H 0.042(3) 0.663(3) 0.336(3) 0.063(11) Uiso 1 1 d . . .
H02C H 0.095(3) 0.561(3) 0.367(3) 0.069(10) Uiso 1 1 d . . .
C022 C 0.0014(5) 0.6453(3) 0.1250(3) 0.0689(10) Uani 1 1 d . . .
H02D H -0.089(4) 0.617(3) 0.104(3) 0.082(13) Uiso 1 1 d . . .
H02E H 0.018(3) 0.634(2) 0.063(3) 0.059(10) Uiso 1 1 d . . .
H02F H 0.030(4) 0.722(3) 0.151(3) 0.079(11) Uiso 1 1 d . . .
N2 N 0.0661(3) 0.48198(19) 0.1673(2) 0.0500(6) Uani 1 1 d . . .
O02 O -0.0496(2) 0.42798(18) 0.1093(2) 0.0642(6) Uani 1 1 d . . .
C03 C 0.1813(3) 0.4460(2) 0.2085(2) 0.0456(7) Uani 1 1 d . . .
C04 C 0.1931(3) 0.3399(2) 0.1864(2) 0.0464(7) Uani 1 1 d . . .
C05 C 0.0938(3) 0.2551(2) 0.1206(3) 0.0476(7) Uani 1 1 d . . .
H05A H 0.008(3) 0.252(2) 0.089(2) 0.036(7) Uiso 1 1 d . . .
N3 N 0.1426(3) 0.16945(18) 0.1171(2) 0.0508(6) Uani 1 1 d . . .
N4 N 0.2753(3) 0.19918(19) 0.1828(2) 0.0555(7) Uani 1 1 d . . .
C041 C 0.3645(5) 0.1238(3) 0.2028(4) 0.0771(13) Uani 1 1 d . . .
H04A H 0.427(5) 0.149(4) 0.181(4) 0.111(19) Uiso 1 1 d . . .
H04B H 0.318(5) 0.067(4) 0.160(5) 0.121(18) Uiso 1 1 d . . .
C042 C 0.4271(8) 0.1153(5) 0.3159(6) 0.133(2) Uani 1 1 d . . .
H04C H 0.355(7) 0.058(6) 0.277(6) 0.159 Uiso 1 1 d . . .
H04D H 0.440(7) 0.162(5) 0.361(6) 0.159 Uiso 1 1 d . . .
C043 C 0.5128(13) 0.0377(11) 0.3281(10) 0.206(5) Uani 1 1 d . . .
H04E H 0.467(12) -0.034(12) 0.300(11) 0.247 Uiso 1 1 d . . .
H04F H 0.486(16) -0.064(11) 0.366(11) 0.247 Uiso 1 1 d . . .
C044 C 0.6114(15) 0.0409(10) 0.3681(16) 0.291(9) Uani 1 1 d . . .
H04G H 0.906(15) -0.081(13) 0.328(13) 0.436 Uiso 1 1 d . . .
H04H H 1.069(18) 0.244(13) 0.401(16) 0.436 Uiso 1 1 d . . .
H04I H 0.480(19) -0.08(2) 0.27(2) 0.436 Uiso 1 1 d . . .
C06 C 0.3080(3) 0.2995(2) 0.2245(3) 0.0553(8) Uani 1 1 d . . .
H06A H 0.392(4) 0.329(3) 0.267(3) 0.071(11) Uiso 1 1 d . . .
C1A C -0.354(2) 0.7495(16) 0.1332(16) 0.234(14) Uani 0.50 1 d PD . .
C2A C -0.392(3) 0.696(2) 0.0146(17) 0.267(17) Uani 0.50 1 d PD . .
C3A C -0.456(3) 0.5893(13) 0.021(2) 0.190(9) Uani 0.50 1 d PD . .
C4A C -0.501(4) 0.490(2) 0.054(3) 0.49(3) Uani 0.50 1 d PD . .
C5A C -0.566(3) 0.448(2) -0.071(2) 0.70(3) Uani 0.50 1 d PD . .
C6A C -0.602(3) 0.3302(18) -0.090(4) 0.32(2) Uani 0.50 1 d PD . .
C7A C -0.6606(17) 0.2389(14) -0.056(2) 0.152(7) Uani 0.50 1 d PD . .
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 180.0 . 2_666 ?
O1 Cu1 O2 89.42(9) . 2_666 ?
O1 Cu1 O2 90.58(9) 2_666 2_666 ?
O1 Cu1 O2 90.58(9) . . ?
O1 Cu1 O2 89.42(9) 2_666 . ?
O2 Cu1 O2 180.00(8) 2_666 . ?
O1 Cu1 O01 93.42(8) . . ?
O1 Cu1 O01 86.58(8) 2_666 . ?
O2 Cu1 O01 81.44(8) 2_666 . ?
O2 Cu1 O01 98.56(8) . . ?
O1 Cu1 O01 86.58(8) . 2_666 ?
O1 Cu1 O01 93.42(8) 2_666 2_666 ?
O2 Cu1 O01 98.56(8) 2_666 2_666 ?
O2 Cu1 O01 81.44(8) . 2_666 ?
O01 Cu1 O01 180.0 . 2_666 ?
C2 O1 Cu1 125.2(2) . . ?
F2A C1 F3 111.7(12) . . ?
F2A C1 F1 104.2(10) . . ?
F3 C1 F1 97.3(11) . . ?
F2A C1 F2 8.1(12) . . ?
F3 C1 F2 105.9(10) . . ?
F1 C1 F2 111.1(5) . . ?
F2A C1 F3A 107.3(12) . . ?
F3 C1 F3A 9.1(14) . . ?
F1 C1 F3A 106.2(5) . . ?
F2 C1 F3A 100.7(6) . . ?
F2A C1 C2 114.3(7) . . ?
F3 C1 C2 112.7(7) . . ?
F1 C1 C2 115.2(3) . . ?
F2 C1 C2 113.3(4) . . ?
F3A C1 C2 109.0(5) . . ?
C1 F1 F3 37.6(6) . . ?
C1 F3 F2A 33.1(7) . . ?
C1 F3 F1 45.1(6) . . ?
F2A F3 F1 62.1(7) . . ?
C1 F2A F3 35.2(7) . . ?
O1 C2 C3 127.8(3) . . ?
O1 C2 C1 113.5(3) . . ?
C3 C2 C1 118.7(3) . . ?
C2 C3 C4 122.9(3) . . ?
O2 C4 C3 127.8(3) . . ?
O2 C4 C5 113.3(3) . . ?
C3 C4 C5 118.9(3) . . ?
F4A C5 F6A 114.0(9) . . ?
F4A C5 F5 63.5(7) . . ?
F6A C5 F5 124.2(7) . . ?
F4A C5 F4 129.2(8) . . ?
F6A C5 F4 20.3(8) . . ?
F5 C5 F4 115.1(8) . . ?
F4A C5 F5A 105.8(8) . . ?
F6A C5 F5A 100.1(7) . . ?
F5 C5 F5A 43.1(5) . . ?
F4 C5 F5A 82.4(7) . . ?
F4A C5 F6 42.4(7) . . ?
F6A C5 F6 79.9(7) . . ?
F5 C5 F6 103.0(7) . . ?
F4 C5 F6 99.8(7) . . ?
F5A C5 F6 138.8(6) . . ?
F4A C5 C4 112.3(5) . . ?
F6A C5 C4 114.4(6) . . ?
F5 C5 C4 117.0(4) . . ?
F4 C5 C4 111.6(6) . . ?
F5A C5 C4 109.1(4) . . ?
F6 C5 C4 108.1(5) . . ?
C5 F4 F5A 50.9(5) . . ?
F5A F5 C5 74.3(8) . . ?
F5A F5 F4A 129.4(11) . . ?
C5 F5 F4A 56.4(5) . . ?
F4A F6 C5 58.8(7) . . ?
F4A F6 F6A 98.3(9) . . ?
C5 F6 F6A 46.4(4) . . ?
F6 F4A C5 78.9(10) . . ?
F6 F4A F5 133.4(13) . . ?
C5 F4A F5 60.0(5) . . ?
F5 F5A C5 62.6(6) . . ?
F5 F5A F4 100.4(8) . . ?
C5 F5A F4 46.7(4) . . ?
C5 F6A F6 53.6(6) . . ?
C4 O2 Cu1 124.5(2) . . ?
O4 Cu2 O4 180.0 2 . ?
O4 Cu2 O3 92.05(9) 2 2 ?
O4 Cu2 O3 87.95(9) . 2 ?
O4 Cu2 O3 87.95(9) 2 . ?
O4 Cu2 O3 92.05(9) . . ?
O3 Cu2 O3 180.00(10) 2 . ?
O4 Cu2 N3 84.88(9) 2 2 ?
O4 Cu2 N3 95.12(9) . 2 ?
O3 Cu2 N3 86.89(9) 2 2 ?
O3 Cu2 N3 93.11(9) . 2 ?
O4 Cu2 N3 95.12(9) 2 . ?
O4 Cu2 N3 84.88(9) . . ?
O3 Cu2 N3 93.11(9) 2 . ?
O3 Cu2 N3 86.89(9) . . ?
N3 Cu2 N3 180.0 2 . ?
O4 Cu2 C9 158.81(9) 2 . ?
O4 Cu2 C9 21.19(9) . . ?
O3 Cu2 C9 108.87(9) 2 . ?
O3 Cu2 C9 71.13(9) . . ?
N3 Cu2 C9 99.23(8) 2 . ?
N3 Cu2 C9 80.77(8) . . ?
O4 Cu2 C9 21.19(9) 2 2 ?
O4 Cu2 C9 158.81(9) . 2 ?
O3 Cu2 C9 71.13(9) 2 2 ?
O3 Cu2 C9 108.87(9) . 2 ?
N3 Cu2 C9 80.77(8) 2 2 ?
N3 Cu2 C9 99.23(8) . 2 ?
C9 Cu2 C9 180.0 . 2 ?
O4 Cu2 C7 71.21(10) 2 2 ?
O4 Cu2 C7 108.79(10) . 2 ?
O3 Cu2 C7 21.24(9) 2 2 ?
O3 Cu2 C7 158.76(9) . 2 ?
N3 Cu2 C7 81.28(9) 2 2 ?
N3 Cu2 C7 98.72(9) . 2 ?
C9 Cu2 C7 129.89(10) . 2 ?
C9 Cu2 C7 50.11(10) 2 2 ?
O4 Cu2 C7 108.79(10) 2 . ?
O4 Cu2 C7 71.21(10) . . ?
O3 Cu2 C7 158.76(9) 2 . ?
O3 Cu2 C7 21.24(9) . . ?
N3 Cu2 C7 98.72(9) 2 . ?
N3 Cu2 C7 81.28(9) . . ?
C9 Cu2 C7 50.11(10) . . ?
C9 Cu2 C7 129.89(10) 2 . ?
C7 Cu2 C7 180.0 2 . ?
O4 Cu2 C8 46.11(9) 2 2 ?
O4 Cu2 C8 133.89(9) . 2 ?
O3 Cu2 C8 46.41(9) 2 2 ?
O3 Cu2 C8 133.60(9) . 2 ?
N3 Cu2 C8 78.82(9) 2 2 ?
N3 Cu2 C8 101.18(9) . 2 ?
C9 Cu2 C8 155.06(10) . 2 ?
C9 Cu2 C8 24.93(10) 2 2 ?
C7 Cu2 C8 25.24(10) 2 2 ?
C7 Cu2 C8 154.76(10) . 2 ?
O4 Cu2 C8 133.89(9) 2 . ?
O4 Cu2 C8 46.11(9) . . ?
O3 Cu2 C8 133.59(9) 2 . ?
O3 Cu2 C8 46.40(9) . . ?
N3 Cu2 C8 101.18(9) 2 . ?
N3 Cu2 C8 78.82(9) . . ?
C9 Cu2 C8 24.94(10) . . ?
C9 Cu2 C8 155.07(10) 2 . ?
C7 Cu2 C8 154.76(10) 2 . ?
C7 Cu2 C8 25.24(10) . . ?
C8 Cu2 C8 180.00(17) 2 . ?
C7 O3 Cu2 124.0(2) . . ?
F8 C6 F7 110.3(3) . . ?
F8 C6 F9 103.4(4) . . ?
F7 C6 F9 104.2(4) . . ?
F8 C6 C7 111.9(3) . . ?
F7 C6 C7 114.4(3) . . ?
F9 C6 C7 111.9(3) . . ?
O3 C7 C8 127.2(3) . . ?
O3 C7 C6 114.3(3) . . ?
C8 C7 C6 118.4(3) . . ?
O3 C7 Cu2 34.72(14) . . ?
C8 C7 Cu2 92.8(2) . . ?
C6 C7 Cu2 148.7(3) . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 Cu2 60.98(19) . . ?
C7 C8 Cu2 62.00(19) . . ?
O4 C9 C8 128.0(3) . . ?
O4 C9 C10 112.6(3) . . ?
C8 C9 C10 119.5(3) . . ?
O4 C9 Cu2 33.96(14) . . ?
C8 C9 Cu2 94.1(2) . . ?
C10 C9 Cu2 146.3(2) . . ?
F12A C10 F12 121.3(7) . . ?
F12A C10 F11 24.8(9) . . ?
F12 C10 F11 103.6(7) . . ?
F12A C10 F11A 110.8(8) . . ?
F12 C10 F11A 82.5(7) . . ?
F11 C10 F11A 129.4(8) . . ?
F12A C10 F10A 111.5(8) . . ?
F12 C10 F10A 22.9(7) . . ?
F11 C10 F10A 88.9(8) . . ?
F11A C10 F10A 105.4(8) . . ?
F12A C10 F10 80.6(7) . . ?
F12 C10 F10 106.2(6) . . ?
F11 C10 F10 102.6(8) . . ?
F11A C10 F10 31.6(7) . . ?
F10A C10 F10 127.3(7) . . ?
F12A C10 C9 111.6(6) . . ?
F12 C10 C9 117.7(5) . . ?
F11 C10 C9 112.4(5) . . ?
F11A C10 C9 108.0(6) . . ?
F10A C10 C9 109.3(5) . . ?
F10 C10 C9 112.8(5) . . ?
F11A F10 C10 70.4(12) . . ?
F11A F10 F12A 115.7(16) . . ?
C10 F10 F12A 47.2(5) . . ?
F12A F11 C10 73.8(17) . . ?
F10A F12 C10 84.0(18) . . ?
F10A F12 F11A 133(2) . . ?
C10 F12 F11A 49.3(5) . . ?
F12 F10A C10 73.1(17) . . ?
F10 F11A C10 78.0(12) . . ?
F10 F11A F12 114.1(16) . . ?
C10 F11A F12 48.2(5) . . ?
F11 F12A C10 81(2) . . ?
F11 F12A F10 127(2) . . ?
C10 F12A F10 52.2(6) . . ?
C9 O4 Cu2 124.9(2) . . ?
N1 O01 Cu1 124.66(18) . . ?
O01 N1 C03 125.1(2) . . ?
O01 N1 C01 121.8(2) . . ?
C03 N1 C01 111.9(2) . . ?
N1 C01 C012 106.0(3) . . ?
N1 C01 C011 110.4(3) . . ?
C012 C01 C011 110.4(3) . . ?
N1 C01 C02 100.1(2) . . ?
C012 C01 C02 113.3(3) . . ?
C011 C01 C02 115.7(3) . . ?
N2 C02 C022 108.9(3) . . ?
N2 C02 C021 105.9(3) . . ?
C022 C02 C021 110.9(3) . . ?
N2 C02 C01 100.5(2) . . ?
C022 C02 C01 115.4(3) . . ?
C021 C02 C01 114.1(3) . . ?
O02 N2 C03 125.9(2) . . ?
O02 N2 C02 122.0(3) . . ?
C03 N2 C02 111.4(2) . . ?
N1 C03 N2 108.6(2) . . ?
N1 C03 C04 126.6(3) . . ?
N2 C03 C04 124.8(3) . . ?
C06 C04 C05 104.0(3) . . ?
C06 C04 C03 127.1(3) . . ?
C05 C04 C03 128.9(3) . . ?
N3 C05 C04 112.0(3) . . ?
C05 N3 N4 104.4(2) . . ?
C05 N3 Cu2 122.5(2) . . ?
N4 N3 Cu2 133.05(18) . . ?
C06 N4 N3 111.8(3) . . ?
C06 N4 C041 127.4(3) . . ?
N3 N4 C041 120.8(3) . . ?
C042 C041 N4 114.5(4) . . ?
C041 C042 C043 110.9(7) . . ?
C044 C043 C042 133.3(17) . . ?
N4 C06 C04 107.8(3) . . ?
C6A C1A C7A 86(3) 2_465 2_465 ?
C6A C1A C2A 48(2) 2_465 . ?
C7A C1A C2A 38.5(14) 2_465 . ?
C7A C2A C6A 93(3) 2_465 2_465 ?
C7A C2A C1A 48(2) 2_465 . ?
C6A C2A C1A 45.8(17) 2_465 . ?
C7A C2A C3A 145(3) 2_465 . ?
C6A C2A C3A 52(2) 2_465 . ?
C1A C2A C3A 98.0(13) . . ?
C5A C3A C4A 91(3) 2_465 2_465 ?
C5A C3A C6A 92(3) 2_465 2_465 ?
C4A C3A C6A 171(3) 2_465 2_465 ?
C5A C3A C2A 133(3) 2_465 . ?
C4A C3A C2A 127(3) 2_465 . ?
C6A C3A C2A 46.7(18) 2_465 . ?
C5A C3A C4A 35(3) 2_465 . ?
C4A C3A C4A 64(2) 2_465 . ?
C6A C3A C4A 121(3) 2_465 . ?
C2A C3A C4A 168(3) . . ?
C5A C4A C3A 134(4) 2_465 2_465 ?
C5A C4A C4A 72(3) 2_465 2_465 ?
C3A C4A C4A 67(2) 2_465 2_465 ?
C5A C4A C5A 110(3) 2_465 . ?
C3A C4A C5A 34.6(14) 2_465 . ?
C4A C4A C5A 37(2) 2_465 . ?
C5A C4A C3A 31(2) 2_465 . ?
C3A C4A C3A 116(2) 2_465 . ?
C4A C4A C3A 48.3(16) 2_465 . ?
C5A C4A C3A 83.7(19) . . ?
C3A C5A C4A 114(5) 2_465 2_465 ?
C3A C5A C6A 54(3) 2_465 . ?
C4A C5A C6A 150(4) 2_465 . ?
C3A C5A C4A 55(2) 2_465 . ?
C4A C5A C4A 70(3) 2_465 . ?
C6A C5A C4A 108(3) . . ?
C2A C6A C1A 86.1(19) 2_465 2_465 ?
C2A C6A C3A 81(3) 2_465 2_465 ?
C1A C6A C3A 166(4) 2_465 2_465 ?
C2A C6A C7A 38.5(15) 2_465 . ?
C1A C6A C7A 48.4(17) 2_465 . ?
C3A C6A C7A 119(3) 2_465 . ?
C2A C6A C5A 112(3) 2_465 . ?
C1A C6A C5A 160(5) 2_465 . ?
C3A C6A C5A 34.5(14) 2_465 . ?
C7A C6A C5A 147(3) . . ?
C2A C7A C1A 93(2) 2_465 2_465 ?
C2A C7A C6A 48(2) 2_465 . ?
C1A C7A C6A 45.8(17) 2_465 . ?
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 1.967(2) . ?
Cu1 O1 1.967(2) 2_666 ?
Cu1 O2 1.987(2) 2_666 ?
Cu1 O2 1.987(2) . ?
Cu1 O01 2.294(2) . ?
Cu1 O01 2.294(2) 2_666 ?
O1 C2 1.246(4) . ?
C1 F2A 1.050(10) . ?
C1 F3 1.106(13) . ?
C1 F1 1.287(5) . ?
C1 F2 1.413(7) . ?
C1 F3A 1.469(11) . ?
C1 C2 1.508(5) . ?
F1 F3 1.800(15) . ?
F3 F2A 1.79(2) . ?
C2 C3 1.375(5) . ?
C3 C4 1.367(5) . ?
C4 O2 1.248(4) . ?
C4 C5 1.523(5) . ?
C5 F4A 1.211(8) . ?
C5 F6A 1.251(10) . ?
C5 F5 1.259(8) . ?
C5 F4 1.281(10) . ?
C5 F5A 1.367(8) . ?
C5 F6 1.390(8) . ?
F4 F5A 1.745(14) . ?
F5 F5A 0.970(11) . ?
F5 F4A 1.301(12) . ?
F6 F4A 0.954(14) . ?
F6 F6A 1.699(15) . ?
Cu2 O4 1.931(2) 2 ?
Cu2 O4 1.932(2) . ?
Cu2 O3 1.967(2) 2 ?
Cu2 O3 1.967(2) . ?
Cu2 N3 2.514(2) 2 ?
Cu2 N3 2.514(2) . ?
Cu2 C9 2.838(3) . ?
Cu2 C9 2.838(3) 2 ?
Cu2 C7 2.861(3) 2 ?
Cu2 C7 2.861(3) . ?
Cu2 C8 3.237(4) 2 ?
Cu2 C8 3.237(4) . ?
O3 C7 1.251(4) . ?
C6 F8 1.276(4) . ?
C6 F7 1.289(4) . ?
C6 F9 1.301(5) . ?
C6 C7 1.514(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.368(5) . ?
C9 O4 1.250(4) . ?
C9 C10 1.524(5) . ?
C10 F12A 1.246(11) . ?
C10 F12 1.268(8) . ?
C10 F11 1.283(10) . ?
C10 F11A 1.291(9) . ?
C10 F10A 1.319(10) . ?
C10 F10 1.340(9) . ?
F10 F11A 0.718(17) . ?
F10 F12A 1.675(14) . ?
F11 F12A 0.545(19) . ?
F12 F10A 0.515(15) . ?
F12 F11A 1.688(15) . ?
O01 N1 1.291(3) . ?
N1 C03 1.332(4) . ?
N1 C01 1.500(4) . ?
C01 C012 1.514(5) . ?
C01 C011 1.516(4) . ?
C01 C02 1.541(5) . ?
C02 N2 1.504(4) . ?
C02 C022 1.508(5) . ?
C02 C021 1.517(5) . ?
N2 O02 1.267(3) . ?
N2 C03 1.348(4) . ?
C03 C04 1.438(4) . ?
C04 C06 1.373(5) . ?
C04 C05 1.392(4) . ?
C05 N3 1.322(4) . ?
N3 N4 1.355(4) . ?
N4 C06 1.327(4) . ?
N4 C041 1.467(5) . ?
C041 C042 1.436(8) . ?
C042 C043 1.465(11) . ?
C043 C044 0.998(16) . ?
C1A C6A 1.09(3) 2_465 ?
C1A C7A 1.14(3) 2_465 ?
C1A C2A 1.521(18) . ?
C2A C7A 0.95(3) 2_465 ?
C2A C6A 1.14(4) 2_465 ?
C2A C3A 1.540(19) . ?
C3A C5A 0.87(3) 2_465 ?
C3A C4A 1.25(3) 2_465 ?
C3A C6A 1.24(4) 2_465 ?
C3A C4A 1.55(2) . ?
C4A C5A 0.98(5) 2_465 ?
C4A C3A 1.25(3) 2_465 ?
C4A C4A 1.51(5) 2_465 ?
C4A C5A 1.530(19) . ?
C5A C3A 0.87(3) 2_465 ?
C5A C4A 0.98(5) 2_465 ?
C5A C6A 1.532(19) . ?
C6A C2A 1.14(4) 2_465 ?
C6A C1A 1.09(3) 2_465 ?
C6A C3A 1.24(4) 2_465 ?
C6A C7A 1.522(18) . ?
C7A C2A 0.95(3) 2_465 ?
C7A C1A 1.14(3) 2_465 ?
