#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306213.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_4306213
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            'C24 H25 Cu F12 N4 O6'
_chemical_formula_weight         757.02
_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))
 ? 
;
_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                109.140(12)
_cell_angle_beta                 92.435(13)
_cell_angle_gamma                107.299(11)
_cell_formula_units_Z            2
_cell_length_a                   9.219(5)
_cell_length_b                   13.130(7)
_cell_length_c                   14.279(8)
_cell_measurement_reflns_used    799
_cell_measurement_temperature    67(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.41
_cell_volume                     1540.1(15)
_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      67(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.2512
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8406
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             764
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1097P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2531
_reflns_number_gt                2747
_reflns_number_total             6116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_13.cif
_cod_data_source_block           Butyl067
_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               4306213
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 0.0000 0.0000 0.0000 0.0149(4) Uani 1 2 d S . .
O1 O -0.0908(6) 0.1107(4) 0.0797(4) 0.0209(14) Uani 1 1 d . . .
C1 C -0.2699(11) 0.1892(8) 0.1590(8) 0.032(2) Uani 1 1 d . . .
F1 F -0.4208(5) 0.1678(4) 0.1529(4) 0.0304(13) Uani 1 1 d . . .
F2 F -0.2110(6) 0.2283(5) 0.2528(4) 0.0450(17) Uani 1 1 d . . .
F3 F -0.2166(7) 0.2740(5) 0.1245(6) 0.056(2) Uani 1 1 d . . .
C2 C -0.2268(10) 0.0853(7) 0.0998(6) 0.022(2) Uani 1 1 d . . .
C3 C -0.3314(10) -0.0205(7) 0.0811(6) 0.024(2) Uani 1 1 d . . .
H3A H -0.4328 -0.0266 0.0951 0.029 Uiso 1 1 calc R . .
C4 C -0.2931(10) -0.1203(8) 0.0418(7) 0.023(2) Uani 1 1 d . . .
C5 C -0.4149(13) -0.2334(9) 0.0300(8) 0.038(3) Uani 1 1 d . . .
F4 F -0.5471(7) -0.2226(4) 0.0579(5) 0.063(2) Uani 1 1 d . . .
F5 F -0.4477(6) -0.3052(4) -0.0639(4) 0.0355(14) Uani 1 1 d . . .
F6 F -0.3658(9) -0.2827(5) 0.0867(5) 0.065(2) Uani 1 1 d . . .
O2 O -0.1721(7) -0.1305(5) 0.0162(5) 0.0285(15) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0176(4) Uani 1 2 d S . .
O3 O -0.1219(6) 0.5211(4) 0.3971(4) 0.0203(14) Uani 1 1 d . . .
C6 C -0.3359(10) 0.5276(8) 0.3112(7) 0.028(2) Uani 1 1 d . . .
F7 F -0.4874(6) 0.4808(5) 0.2872(5) 0.0557(19) Uani 1 1 d . . .
F8 F -0.2748(7) 0.5175(5) 0.2296(4) 0.0503(17) Uani 1 1 d . . .
F9 F -0.3083(6) 0.6395(4) 0.3595(4) 0.0373(14) Uani 1 1 d . . .
C7 C -0.2680(9) 0.4780(7) 0.3766(7) 0.021(2) Uani 1 1 d . . .
C8 C -0.3636(10) 0.3996(7) 0.4098(7) 0.027(2) Uani 1 1 d . . .
H8A H -0.4716 0.3793 0.3926 0.033 Uiso 1 1 calc R . .
C9 C -0.3082(9) 0.3489(7) 0.4675(7) 0.022(2) Uani 1 1 d . . .
C10 C -0.4167(10) 0.2500(7) 0.4914(8) 0.025(2) Uani 1 1 d . . .
F10 F -0.4057(6) 0.2679(4) 0.5846(4) 0.0335(14) Uani 1 1 d . . .
F11 F -0.5632(5) 0.2272(4) 0.4539(4) 0.0341(14) Uani 1 1 d . . .
F12 F -0.3844(6) 0.1527(4) 0.4435(4) 0.0365(15) Uani 1 1 d . . .
O4 O -0.1709(6) 0.3706(4) 0.5033(5) 0.0237(15) Uani 1 1 d . . .
O01 O 0.1717(7) 0.0368(4) 0.1290(5) 0.0241(15) Uani 1 1 d . . .
N1 N 0.1465(8) 0.0174(5) 0.2124(5) 0.0218(17) Uani 1 1 d . . .
C01 C 0.1640(11) -0.0867(7) 0.2254(7) 0.029(2) Uani 1 1 d . . .
C02 C 0.0867(10) -0.1915(6) 0.1339(6) 0.022(2) Uani 1 1 d . . .
H02A H 0.1421 -0.1867 0.0775 0.034 Uiso 1 1 calc R . .
H02B H -0.0198 -0.1963 0.1168 0.034 Uiso 1 1 calc R . .
H02C H 0.0876 -0.2596 0.1478 0.034 Uiso 1 1 calc R . .
C03 C 0.3366(10) -0.0641(7) 0.2430(7) 0.031(2) Uani 1 1 d . . .
H03A H 0.3778 -0.0663 0.1805 0.046 Uiso 1 1 calc R . .
H03B H 0.3563 -0.1228 0.2650 0.046 Uiso 1 1 calc R . .
H03C H 0.3867 0.0113 0.2949 0.046 Uiso 1 1 calc R . .
C04 C 0.0858(10) -0.0849(7) 0.3191(7) 0.023(2) Uani 1 1 d . . .
C05 C -0.0894(9) -0.1397(7) 0.2973(7) 0.026(2) Uani 1 1 d . . .
H05A H -0.1295 -0.1353 0.3604 0.039 Uiso 1 1 calc R . .
H05B H -0.1169 -0.2198 0.2534 0.039 Uiso 1 1 calc R . .
H05C H -0.1339 -0.0989 0.2641 0.039 Uiso 1 1 calc R . .
C06 C 0.1535(10) -0.1235(8) 0.3920(7) 0.031(2) Uani 1 1 d . . .
H06A H 0.0946 -0.1190 0.4479 0.047 Uiso 1 1 calc R . .
H06B H 0.2606 -0.0743 0.4176 0.047 Uiso 1 1 calc R . .
H06C H 0.1499 -0.2026 0.3586 0.047 Uiso 1 1 calc R . .
N2 N 0.1142(8) 0.0431(6) 0.3681(6) 0.0249(18) Uani 1 1 d . . .
O02 O 0.1060(7) 0.0916(5) 0.4571(5) 0.0280(15) Uani 1 1 d . . .
C07 C 0.1330(9) 0.0902(7) 0.2951(7) 0.021(2) Uani 1 1 d . . .
C08 C 0.1348(9) 0.2067(7) 0.3157(6) 0.019(2) Uani 1 1 d . . .
C09 C 0.0987(9) 0.2789(7) 0.3968(7) 0.025(2) Uani 1 1 d . . .
H09A H 0.0737 0.2620 0.4551 0.030 Uiso 1 1 calc R . .
N3 N 0.1024(8) 0.3746(6) 0.3849(6) 0.0225(18) Uani 1 1 d . . .
N4 N 0.1403(8) 0.3630(6) 0.2930(5) 0.0196(16) Uani 1 1 d . . .
C041 C 0.1472(10) 0.4563(7) 0.2563(7) 0.024(2) Uani 1 1 d . . .
H04A H 0.2281 0.5267 0.3009 0.029 Uiso 1 1 calc R . .
H04B H 0.0477 0.4707 0.2595 0.029 Uiso 1 1 calc R . .
C042 C 0.1812(10) 0.4307(7) 0.1487(7) 0.022(2) Uani 1 1 d . . .
H04C H 0.2810 0.4169 0.1451 0.026 Uiso 1 1 calc R . .
H04D H 0.1005 0.3606 0.1036 0.026 Uiso 1 1 calc R . .
C044 C 0.2210(11) 0.5098(7) 0.0104(7) 0.032(2) Uani 1 1 d . . .
H04E H 0.2230 0.5765 -0.0069 0.048 Uiso 1 1 calc R . .
H04F H 0.1413 0.4419 -0.0365 0.048 Uiso 1 1 calc R . .
H04H H 0.3213 0.4987 0.0060 0.048 Uiso 1 1 calc R . .
C043 C 0.1868(11) 0.5285(7) 0.1141(7) 0.033(2) Uani 1 1 d . . .
H04G H 0.0866 0.5416 0.1181 0.039 Uiso 1 1 calc R . .
H04J H 0.2664 0.5985 0.1605 0.039 Uiso 1 1 calc R . .
C010 C 0.1592(9) 0.2647(7) 0.2470(7) 0.023(2) Uani 1 1 d . . .
H01B H 0.1840 0.2380 0.1815 0.028 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 180.0 2 . ?
O1 Cu1 O2 89.6(2) 2 . ?
O1 Cu1 O2 90.4(2) . . ?
O1 Cu1 O2 90.4(2) 2 2 ?
O1 Cu1 O2 89.6(2) . 2 ?
O2 Cu1 O2 180.0 . 2 ?
O1 Cu1 O01 87.9(2) 2 . ?
O1 Cu1 O01 92.1(2) . . ?
O2 Cu1 O01 99.9(2) . . ?
O2 Cu1 O01 80.1(2) 2 . ?
O1 Cu1 O01 92.1(2) 2 2 ?
O1 Cu1 O01 87.9(2) . 2 ?
O2 Cu1 O01 80.1(2) . 2 ?
O2 Cu1 O01 99.9(2) 2 2 ?
O01 Cu1 O01 180.0 . 2 ?
C2 O1 Cu1 124.6(5) . . ?
F2 C1 F1 108.3(8) . . ?
F2 C1 F3 106.8(8) . . ?
F1 C1 F3 106.2(8) . . ?
F2 C1 C2 111.3(8) . . ?
F1 C1 C2 113.0(7) . . ?
F3 C1 C2 110.8(8) . . ?
O1 C2 C3 128.6(8) . . ?
O1 C2 C1 113.4(7) . . ?
C3 C2 C1 117.9(8) . . ?
C2 C3 C4 121.8(8) . . ?
O2 C4 C3 128.9(9) . . ?
O2 C4 C5 113.5(8) . . ?
C3 C4 C5 117.7(8) . . ?
F5 C5 F4 106.8(9) . . ?
F5 C5 F6 107.9(8) . . ?
F4 C5 F6 106.2(8) . . ?
F5 C5 C4 111.7(8) . . ?
F4 C5 C4 113.6(8) . . ?
F6 C5 C4 110.2(9) . . ?
C4 O2 Cu1 122.8(6) . . ?
O3 Cu2 O3 180.0(3) . 2_566 ?
O3 Cu2 O4 91.9(2) . . ?
O3 Cu2 O4 88.1(2) 2_566 . ?
O3 Cu2 O4 88.1(2) . 2_566 ?
O3 Cu2 O4 91.9(2) 2_566 2_566 ?
O4 Cu2 O4 179.998(1) . 2_566 ?
O3 Cu2 N3 85.1(2) . 2_566 ?
O3 Cu2 N3 94.9(2) 2_566 2_566 ?
O4 Cu2 N3 89.2(2) . 2_566 ?
O4 Cu2 N3 90.8(2) 2_566 2_566 ?
O3 Cu2 N3 94.9(2) . . ?
O3 Cu2 N3 85.1(2) 2_566 . ?
O4 Cu2 N3 90.8(2) . . ?
O4 Cu2 N3 89.2(2) 2_566 . ?
N3 Cu2 N3 180.000(1) 2_566 . ?
C7 O3 Cu2 123.2(6) . . ?
F8 C6 F7 109.3(8) . . ?
F8 C6 F9 106.8(7) . . ?
F7 C6 F9 105.9(7) . . ?
F8 C6 C7 111.4(7) . . ?
F7 C6 C7 112.7(7) . . ?
F9 C6 C7 110.5(7) . . ?
C6 F9 O02 153.9(5) . 2_566 ?
O3 C7 C8 128.0(8) . . ?
O3 C7 C6 112.3(8) . . ?
C8 C7 C6 119.6(8) . . ?
C7 C8 C9 122.3(8) . . ?
O4 C9 C8 127.8(8) . . ?
O4 C9 C10 111.2(8) . . ?
C8 C9 C10 120.9(8) . . ?
F10 C10 F11 109.5(7) . . ?
F10 C10 F12 109.2(8) . . ?
F11 C10 F12 104.7(7) . . ?
F10 C10 C9 112.8(7) . . ?
F11 C10 C9 111.4(8) . . ?
F12 C10 C9 109.0(7) . . ?
F10 C10 O02 90.2(5) . 1_455 ?
F11 C10 O02 25.9(4) . 1_455 ?
F12 C10 O02 96.0(4) . 1_455 ?
C9 C10 O02 136.7(6) . 1_455 ?
C10 F11 O02 143.1(6) . 1_455 ?
C9 O4 Cu2 123.8(6) . . ?
N1 O01 Cu1 127.5(5) . . ?
C07 N1 O01 125.8(7) . . ?
C07 N1 C01 112.5(8) . . ?
O01 N1 C01 120.5(6) . . ?
C07 N1 O02 29.0(5) . . ?
O01 N1 O02 154.6(5) . . ?
C01 N1 O02 83.8(5) . . ?
N1 C01 C02 111.2(8) . . ?
N1 C01 C03 105.6(7) . . ?
C02 C01 C03 111.0(7) . . ?
N1 C01 C04 100.1(6) . . ?
C02 C01 C04 113.9(7) . . ?
C03 C01 C04 114.3(8) . . ?
N1 C01 O02 71.5(4) . . ?
C02 C01 O02 144.2(6) . . ?
C03 C01 O02 102.0(5) . . ?
C04 C01 O02 35.4(4) . . ?
C01 C03 O02 56.9(4) . . ?
C06 C04 N2 108.5(7) . . ?
C06 C04 C05 110.7(7) . . ?
N2 C04 C05 104.8(6) . . ?
C06 C04 C01 116.7(7) . . ?
N2 C04 C01 100.0(6) . . ?
C05 C04 C01 114.8(8) . . ?
C06 C04 O02 88.9(6) . . ?
N2 C04 O02 24.6(4) . . ?
C05 C04 O02 99.0(5) . . ?
C01 C04 O02 123.2(6) . . ?
C06 C04 O02 62.3(5) . 2_556 ?
N2 C04 O02 82.0(4) . 2_556 ?
C05 C04 O02 64.6(5) . 2_556 ?
C01 C04 O02 178.0(5) . 2_556 ?
O02 C04 O02 58.8(3) . 2_556 ?
C04 C05 O02 51.7(4) . . ?
C04 C05 O02 91.2(5) . 2_556 ?
O02 C05 O02 59.9(3) . 2_556 ?
C04 C06 O02 59.6(5) . . ?
C04 C06 O02 94.2(5) . 2_556 ?
O02 C06 O02 62.8(3) . 2_556 ?
O02 N2 C07 126.8(7) . . ?
O02 N2 C04 124.4(7) . . ?
C07 N2 C04 108.4(7) . . ?
O02 N2 O02 52.6(4) . 2_556 ?
C07 N2 O02 156.3(5) . 2_556 ?
C04 N2 O02 74.7(4) . 2_556 ?
N2 O02 C07 28.0(4) . . ?
N2 O02 C04 30.9(4) . . ?
C07 O02 C04 58.8(3) . . ?
N2 O02 C06 59.0(5) . . ?
C07 O02 C06 86.3(3) . . ?
C04 O02 C06 31.5(3) . . ?
N2 O02 C08 58.3(4) . . ?
C07 O02 C08 30.3(3) . . ?
C04 O02 C08 88.8(3) . . ?
C06 O02 C08 116.2(3) . . ?
N2 O02 C09 85.2(5) . . ?
C07 O02 C09 57.4(3) . . ?
C04 O02 C09 115.0(4) . . ?
C06 O02 C09 143.6(4) . . ?
C08 O02 C09 27.4(2) . . ?
N2 O02 F11 81.0(4) . 1_655 ?
C07 O02 F11 70.6(3) . 1_655 ?
C04 O02 F11 97.9(3) . 1_655 ?
C06 O02 F11 94.6(3) . 1_655 ?
C08 O02 F11 66.1(2) . 1_655 ?
C09 O02 F11 72.3(2) . 1_655 ?
N2 O02 C05 47.3(4) . . ?
C07 O02 C05 68.6(3) . . ?
C04 O02 C05 29.3(3) . . ?
C06 O02 C05 49.3(3) . . ?
C08 O02 C05 92.7(3) . . ?
C09 O02 C05 111.2(3) . . ?
F11 O02 C05 125.8(3) 1_655 . ?
N2 O02 O02 109.6(5) . 2_556 ?
C07 O02 O02 132.9(4) . 2_556 ?
C04 O02 O02 80.8(3) . 2_556 ?
C06 O02 O02 65.7(3) . 2_556 ?
C08 O02 O02 148.8(4) . 2_556 ?
C09 O02 O02 140.7(3) . 2_556 ?
F11 O02 O02 144.2(3) 1_655 2_556 ?
C05 O02 O02 64.5(3) . 2_556 ?
N2 O02 C06 140.4(5) . 2_556 ?
C07 O02 C06 136.0(4) . 2_556 ?
C04 O02 C06 125.1(3) . 2_556 ?
C06 O02 C06 117.2(3) . 2_556 ?
C08 O02 C06 117.1(3) . 2_556 ?
C09 O02 C06 93.6(3) . 2_556 ?
F11 O02 C06 136.2(3) 1_655 2_556 ?
C05 O02 C06 98.0(3) . 2_556 ?
O02 O02 C06 51.5(2) 2_556 2_556 ?
N2 O02 N1 12.6(4) . . ?
C07 O02 N1 15.6(2) . . ?
C04 O02 N1 43.5(3) . . ?
C06 O02 N1 70.8(3) . . ?
C08 O02 N1 45.8(2) . . ?
C09 O02 N1 73.0(3) . . ?
F11 O02 N1 74.6(2) 1_655 . ?
C05 O02 N1 57.3(2) . . ?
O02 O02 N1 121.1(3) 2_556 . ?
C06 O02 N1 141.8(3) 2_556 . ?
N2 O02 C05 160.6(5) . 2_556 ?
C07 O02 C05 170.8(3) . 2_556 ?
C04 O02 C05 130.1(3) . 2_556 ?
C06 O02 C05 101.7(3) . 2_556 ?
C08 O02 C05 141.0(3) . 2_556 ?
C09 O02 C05 114.2(3) . 2_556 ?
F11 O02 C05 104.0(2) 1_655 2_556 ?
C05 O02 C05 120.1(3) . 2_556 ?
O02 O02 C05 55.7(2) 2_556 2_556 ?
C06 O02 C05 43.6(2) 2_556 2_556 ?
N1 O02 C05 172.1(3) . 2_556 ?
N2 O02 F9 134.4(5) . 2_566 ?
C07 O02 F9 111.9(3) . 2_566 ?
C04 O02 F9 154.0(3) . 2_566 ?
C06 O02 F9 134.0(3) . 2_566 ?
C08 O02 F9 86.7(2) . 2_566 ?
C09 O02 F9 67.0(2) . 2_566 ?
F11 O02 F9 57.00(17) 1_655 2_566 ?
C05 O02 F9 176.5(3) . 2_566 ?
O02 O02 F9 114.8(3) 2_556 2_566 ?
C06 O02 F9 79.2(2) 2_556 2_566 ?
N1 O02 F9 123.9(2) . 2_566 ?
C05 O02 F9 59.2(2) 2_556 2_566 ?
N2 O02 C01 13.4(4) . . ?
C07 O02 C01 40.3(3) . . ?
C04 O02 C01 21.4(2) . . ?
C06 O02 C01 46.1(3) . . ?
C08 O02 C01 70.4(3) . . ?
C09 O02 C01 97.7(3) . . ?
F11 O02 C01 80.5(2) 1_655 . ?
C05 O02 C01 45.4(2) . . ?
O02 O02 C01 102.2(3) 2_556 . ?
C06 O02 C01 143.2(3) 2_556 . ?
N1 O02 C01 24.77(19) . . ?
C05 O02 C01 147.7(3) 2_556 . ?
F9 O02 C01 137.2(2) 2_566 . ?
N2 O02 C04 148.7(5) . 2_556 ?
C07 O02 C04 158.4(3) . 2_556 ?
C04 O02 C04 121.2(3) . 2_556 ?
C06 O02 C04 101.8(3) . 2_556 ?
C08 O02 C04 139.0(3) . 2_556 ?
C09 O02 C04 113.1(3) . 2_556 ?
F11 O02 C04 127.7(3) 1_655 2_556 ?
C05 O02 C04 101.5(3) . 2_556 ?
O02 O02 C04 40.4(2) 2_556 2_556 ?
C06 O02 C04 23.4(2) 2_556 2_556 ?
N1 O02 C04 157.5(3) . 2_556 ?
C05 O02 C04 24.2(2) 2_556 2_556 ?
F9 O02 C04 76.9(2) 2_566 2_556 ?
C01 O02 C04 142.6(3) . 2_556 ?
N2 O02 N2 127.4(4) . 2_556 ?
C07 O02 N2 149.3(3) . 2_556 ?
C04 O02 N2 98.2(3) . 2_556 ?
C06 O02 N2 79.6(3) . 2_556 ?
C08 O02 N2 153.2(3) . 2_556 ?
C09 O02 N2 132.8(3) . 2_556 ?
F11 O02 N2 137.3(3) 1_655 2_556 ?
C05 O02 N2 81.7(2) . 2_556 ?
O02 O02 N2 17.72(15) 2_556 2_556 ?
C06 O02 N2 39.2(2) 2_556 2_556 ?
N1 O02 N2 138.7(2) . 2_556 ?
C05 O02 N2 38.7(2) 2_556 2_556 ?
F9 O02 N2 97.3(2) 2_566 2_556 ?
C01 O02 N2 119.5(2) . 2_556 ?
C04 O02 N2 23.27(17) 2_556 2_556 ?
N1 C07 N2 110.4(7) . . ?
N1 C07 C08 128.7(8) . . ?
N2 C07 C08 120.9(8) . . ?
N1 C07 O02 135.5(7) . . ?
N2 C07 O02 25.2(4) . . ?
C08 C07 O02 95.8(5) . . ?
C09 C08 C010 104.6(8) . . ?
C09 C08 C07 129.6(8) . . ?
C010 C08 C07 125.4(8) . . ?
C09 C08 O02 76.5(6) . . ?
C010 C08 O02 176.4(6) . . ?
C07 C08 O02 53.9(5) . . ?
N3 C09 C08 112.0(8) . . ?
N3 C09 O02 170.6(7) . . ?
C08 C09 O02 76.1(6) . . ?
C09 N3 N4 104.8(7) . . ?
C09 N3 Cu2 118.9(6) . . ?
N4 N3 Cu2 134.8(5) . . ?
C09 N3 O02 6.4(5) . . ?
N4 N3 O02 110.3(4) . . ?
Cu2 N3 O02 114.1(3) . . ?
C010 N4 N3 113.1(7) . . ?
C010 N4 C041 129.3(8) . . ?
N3 N4 C041 117.5(6) . . ?
N4 C041 C042 113.0(7) . . ?
C043 C042 C041 111.2(7) . . ?
C044 C043 C042 114.0(8) . . ?
N4 C010 C08 105.4(8) . . ?
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 1.957(5) 2 ?
Cu1 O1 1.957(5) . ?
Cu1 O2 2.044(6) . ?
Cu1 O2 2.044(6) 2 ?
Cu1 O01 2.201(6) . ?
Cu1 O01 2.201(6) 2 ?
O1 C2 1.269(9) . ?
C1 F2 1.294(11) . ?
C1 F1 1.328(10) . ?
C1 F3 1.334(11) . ?
C1 C2 1.527(12) . ?
C2 C3 1.367(11) . ?
C3 C4 1.402(12) . ?
C4 O2 1.220(9) . ?
C4 C5 1.525(13) . ?
C5 F5 1.321(11) . ?
C5 F4 1.330(11) . ?
C5 F6 1.328(12) . ?
Cu2 O3 1.952(6) . ?
Cu2 O3 1.952(6) 2_566 ?
Cu2 O4 1.959(5) . ?
Cu2 O4 1.959(5) 2_566 ?
Cu2 N3 2.363(7) 2_566 ?
Cu2 N3 2.364(7) . ?
O3 C7 1.275(9) . ?
C6 F8 1.300(11) . ?
C6 F7 1.326(10) . ?
C6 F9 1.341(10) . ?
C6 C7 1.510(12) . ?
F9 O02 3.522(8) 2_566 ?
C7 C8 1.371(12) . ?
C8 C9 1.381(12) . ?
C9 O4 1.257(10) . ?
C9 C10 1.533(12) . ?
C10 F10 1.268(11) . ?
C10 F11 1.339(10) . ?
C10 F12 1.364(9) . ?
C10 O02 4.199(10) 1_455 ?
F11 O02 3.051(7) 1_455 ?
O01 N1 1.312(9) . ?
N1 C07 1.292(10) . ?
N1 C01 1.492(11) . ?
N1 O02 3.376(9) . ?
C01 C02 1.506(11) . ?
C01 C03 1.522(12) . ?
C01 C04 1.542(13) . ?
C01 O02 3.539(11) . ?
C03 O02 4.133(9) . ?
C04 C06 1.486(12) . ?
C04 N2 1.528(10) . ?
C04 C05 1.531(11) . ?
C04 O02 2.451(10) . ?
C04 O02 3.731(11) 2_556 ?
C05 O02 3.087(11) . ?
C05 O02 3.372(12) 2_556 ?
C06 O02 2.843(10) . ?
C06 O02 3.314(11) 2_556 ?
N2 O02 1.238(9) . ?
N2 C07 1.368(11) . ?
N2 O02 3.831(10) 2_556 ?
O02 C07 2.332(11) . ?
O02 C08 2.870(11) . ?
O02 C09 2.876(11) . ?
O02 F11 3.051(7) 1_655 ?
O02 O02 3.233(12) 2_556 ?
O02 C06 3.314(11) 2_556 ?
O02 C05 3.372(12) 2_556 ?
O02 F9 3.522(8) 2_566 ?
O02 C04 3.731(11) 2_556 ?
O02 N2 3.831(10) 2_556 ?
C07 C08 1.454(11) . ?
C08 C09 1.361(11) . ?
C08 C010 1.413(12) . ?
C09 N3 1.313(11) . ?
N3 N4 1.344(9) . ?
N4 C010 1.310(10) . ?
N4 C041 1.468(11) . ?
C041 C042 1.528(12) . ?
C042 C043 1.508(12) . ?
C044 C043 1.484(13) . ?
