#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306219.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_4306219
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            'C26 H30 Cu F12 N4 O6.5'
_chemical_formula_weight         794.08
_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)) diethyl ester 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                104.279(5)
_cell_angle_beta                 104.738(5)
_cell_angle_gamma                110.294(5)
_cell_formula_units_Z            2
_cell_length_a                   11.928(4)
_cell_length_b                   12.134(4)
_cell_length_c                   13.797(5)
_cell_measurement_reflns_used    3070
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.62
_cell_volume                     1683.4(10)
_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      180(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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12929
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             806
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0.006
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                4596
_reflns_number_total             6807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_19.cif
_cod_data_source_block           est180
_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_formula_sum        'C26 H30 Cu F12 N4 O6.50'
_cod_database_code               4306219
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 -1.0000 1.0000 0.5000 0.0518(2) Uani 1 2 d S . .
O1 O -0.9036(3) 1.1265(3) 0.6449(2) 0.0528(7) Uani 1 1 d . . .
C1 C -0.7491(6) 1.3063(7) 0.7913(7) 0.090(2) Uani 1 1 d . . .
F1 F -0.781(3) 1.242(2) 0.8610(16) 0.130(6) Uani 0.50 1 d P . .
F2 F -0.7981(17) 1.3897(17) 0.8080(17) 0.101(5) Uani 0.50 1 d P . .
F3 F -0.6152(10) 1.3936(12) 0.8399(12) 0.120(4) Uani 0.50 1 d P . .
F1A F -0.735(3) 1.240(3) 0.8365(17) 0.184(12) Uani 0.50 1 d P . .
F2A F -0.8130(14) 1.358(2) 0.8188(18) 0.137(10) Uani 0.50 1 d P . .
F3A F -0.6459(14) 1.367(3) 0.8119(19) 0.254(13) Uani 0.50 1 d P . .
C2 C -0.8044(4) 1.2251(5) 0.6704(5) 0.0661(14) Uani 1 1 d . . .
C3 C -0.7449(5) 1.2688(5) 0.6053(6) 0.089(2) Uani 1 1 d . . .
H3A H -0.6698 1.3472 0.6364 0.106 Uiso 1 1 calc R . .
C4 C -0.7912(6) 1.2021(5) 0.4965(6) 0.0813(19) Uani 1 1 d . . .
C5 C -0.7211(11) 1.2565(8) 0.4278(11) 0.142(5) Uani 1 1 d . . .
F4 F -0.5715(9) 1.3360(11) 0.5170(8) 0.153(4) Uani 0.50 1 d P . .
F5 F -0.7036(17) 1.1839(14) 0.3674(14) 0.119(8) Uani 0.50 1 d P . .
F6 F -0.7343(19) 1.3348(19) 0.4192(18) 0.164(8) Uani 0.50 1 d P . .
F4A F -0.6750(16) 1.1814(17) 0.3856(16) 0.107(7) Uani 0.50 1 d P . .
F5A F -0.6573(10) 1.3683(9) 0.4498(10) 0.086(3) Uani 0.50 1 d P . .
F6A F -0.8311(8) 1.2329(12) 0.3124(8) 0.126(4) Uani 0.50 1 d P . .
O2 O -0.8884(3) 1.0992(3) 0.4422(3) 0.0629(9) Uani 1 1 d . . .
Cu2 Cu -1.0000 0.5000 0.0000 0.0360(2) Uani 1 2 d S . .
O3 O -0.8440(3) 0.6106(3) -0.0250(2) 0.0500(7) Uani 1 1 d . . .
C6 C -0.6264(5) 0.7145(6) -0.0053(5) 0.0728(16) Uani 1 1 d . . .
F7 F -0.578(2) 0.668(2) -0.0676(17) 0.075(4) Uani 0.50 1 d P . .
F8 F -0.6713(18) 0.7827(16) -0.0667(15) 0.084(4) Uani 0.50 1 d P . .
F9 F -0.546(2) 0.8062(16) 0.0876(17) 0.091(6) Uani 0.50 1 d P . .
F7A F -0.550(2) 0.653(2) -0.0364(19) 0.112(7) Uani 0.50 1 d P . .
F8A F -0.6678(15) 0.7535(18) -0.0682(18) 0.127(8) Uani 0.50 1 d P . .
F9A F -0.533(2) 0.802(2) 0.0813(16) 0.118(8) Uani 0.50 1 d P . .
C7 C -0.7345(4) 0.6176(4) 0.0132(3) 0.0534(12) Uani 1 1 d . . .
C8 C -0.6975(5) 0.5491(6) 0.0716(4) 0.0686(15) Uani 1 1 d . . .
H8A H -0.6093 0.5656 0.0969 0.082 Uiso 1 1 calc R . .
C9 C -0.7820(5) 0.4591(5) 0.0943(3) 0.0559(12) Uani 1 1 d . . .
C10 C -0.7265(9) 0.3951(10) 0.1596(7) 0.094(2) Uani 1 1 d . . .
F10 F -0.7804(15) 0.2963(11) 0.1339(10) 0.095(4) Uani 0.50 1 d P . .
F11 F -0.621(2) 0.408(3) 0.1916(19) 0.178(11) Uani 0.50 1 d P . .
F12 F -0.8185(18) 0.2465(12) 0.0940(15) 0.134(6) Uani 0.50 1 d P . .
F10A F -0.7849(18) 0.372(2) 0.2331(14) 0.191(7) Uani 0.50 1 d P . .
F11A F -0.6929(12) 0.4618(9) 0.2648(6) 0.100(3) Uani 0.50 1 d P . .
F12A F -0.614(2) 0.404(3) 0.1540(19) 0.145(8) Uani 0.50 1 d P . .
O4 O -0.9004(3) 0.4255(3) 0.0702(2) 0.0477(7) Uani 1 1 d . . .
O01 O -0.8294(3) 0.9307(2) 0.5446(2) 0.0509(7) Uani 1 1 d . . .
N1 N -0.8204(3) 0.8281(3) 0.5482(3) 0.0437(8) Uani 1 1 d . . .
C01 C -0.7947(4) 0.8030(4) 0.6515(4) 0.0518(11) Uani 1 1 d . . .
C02 C -0.6823(5) 0.9217(5) 0.7413(4) 0.0784(16) Uani 1 1 d . . .
H02A H -0.7092 0.9897 0.7567 0.118 Uiso 1 1 calc R . .
H02B H -0.6094 0.9482 0.7181 0.118 Uiso 1 1 calc R . .
H02C H -0.6565 0.9032 0.8064 0.118 Uiso 1 1 calc R . .
C03 C -0.9206(5) 0.7735(5) 0.6736(4) 0.0690(14) Uani 1 1 d . . .
H03A H -0.9324 0.8509 0.6940 0.104 Uiso 1 1 calc R . .
H03B H -0.9153 0.7416 0.7325 0.104 Uiso 1 1 calc R . .
H03C H -0.9938 0.7095 0.6084 0.104 Uiso 1 1 calc R . .
C04 C -0.7665(4) 0.6853(4) 0.6176(3) 0.0490(10) Uani 1 1 d . . .
C05 C -0.6235(4) 0.7177(5) 0.6470(4) 0.0698(14) Uani 1 1 d . . .
H05A H -0.6134 0.6397 0.6235 0.105 Uiso 1 1 calc R . .
H05B H -0.5783 0.7608 0.7253 0.105 Uiso 1 1 calc R . .
H05C H -0.5870 0.7732 0.6110 0.105 Uiso 1 1 calc R . .
C06 C -0.8314(4) 0.5791(4) 0.6526(4) 0.0596(12) Uani 1 1 d . . .
H06A H -0.8081 0.5101 0.6285 0.089 Uiso 1 1 calc R . .
H06B H -0.9251 0.5479 0.6207 0.089 Uiso 1 1 calc R . .
H06C H -0.8030 0.6107 0.7314 0.089 Uiso 1 1 calc R . .
N2 N -0.8227(3) 0.6412(3) 0.4976(3) 0.0445(8) Uani 1 1 d . . .
O02 O -0.8368(3) 0.5347(3) 0.4367(2) 0.0531(7) Uani 1 1 d . . .
C07 C -0.8412(4) 0.7320(4) 0.4636(3) 0.0418(9) Uani 1 1 d . . .
C08 C -0.8740(3) 0.7253(4) 0.3538(3) 0.0386(9) Uani 1 1 d . . .
C09 C -0.9075(3) 0.6226(4) 0.2602(3) 0.0413(9) Uani 1 1 d . . .
H09A H -0.9147 0.5418 0.2594 0.050 Uiso 1 1 calc R . .
N3 N -0.9279(3) 0.6528(3) 0.1731(3) 0.0463(8) Uani 1 1 d . . .
N4 N -0.9067(3) 0.7765(3) 0.2111(3) 0.0474(8) Uani 1 1 d . . .
C041 C -0.9163(5) 0.8458(4) 0.1386(4) 0.0615(12) Uani 1 1 d . . .
H04A H -0.9529 0.9044 0.1630 0.074 Uiso 1 1 calc R . .
H04B H -0.9768 0.7849 0.0652 0.074 Uiso 1 1 calc R . .
C042 C -0.7895(5) 0.9203(4) 0.1330(4) 0.0623(13) Uani 1 1 d . . .
H04C H -0.7476 0.8641 0.1169 0.075 Uiso 1 1 calc R . .
H04D H -0.7323 0.9886 0.2041 0.075 Uiso 1 1 calc R . .
C043 C -0.8061(6) 0.9787(5) 0.0458(5) 0.0856(17) Uani 1 1 d . . .
H04E H -0.8563 0.9097 -0.0260 0.103 Uiso 1 1 calc R . .
H04F H -0.8559 1.0276 0.0579 0.103 Uiso 1 1 calc R . .
C044 C -0.6811(7) 1.0629(6) 0.0460(6) 0.107(2) Uani 1 1 d . . .
H04G H -0.6970 1.0972 -0.0107 0.160 Uiso 1 1 calc R . .
H04H H -0.6320 1.0146 0.0325 0.160 Uiso 1 1 calc R . .
H04I H -0.6317 1.1325 0.1162 0.160 Uiso 1 1 calc R . .
C010 C -0.8739(4) 0.8217(4) 0.3178(4) 0.0471(10) Uani 1 1 d . . .
H01A H -0.8540 0.9052 0.3612 0.056 Uiso 1 1 calc R . .
O1S O 0.5000 1.0000 0.5000 0.147(14) Uani 0.50 2 d SPD . .
C11S C 0.4671(18) 0.8966(11) 0.4875(14) 0.068(4) Uani 0.50 1 d PD . .
C12S C 0.469(3) 0.826(3) 0.370(2) 0.234(19) Uani 0.50 1 d PD . .
C21S C 0.517(2) 1.0994(16) 0.585(2) 0.22(2) Uani 0.50 1 d PD . .
C22S C 0.554(3) 1.241(2) 0.610(2) 0.40(4) 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
O2 Cu1 O2 179.999(1) . 2_376 ?
O2 Cu1 O1 92.13(14) . . ?
O2 Cu1 O1 87.87(14) 2_376 . ?
O2 Cu1 O1 87.87(14) . 2_376 ?
O2 Cu1 O1 92.13(14) 2_376 2_376 ?
O1 Cu1 O1 179.998(2) . 2_376 ?
C2 O1 Cu1 124.4(3) . . ?
F3A C1 F1A 98(2) . . ?
F3A C1 F2A 117.3(17) . . ?
F1A C1 F2A 113(2) . . ?
F3A C1 F2 102.9(19) . . ?
F1A C1 F2 130.8(18) . . ?
F2A C1 F2 19(2) . . ?
F3A C1 F1 118(2) . . ?
F1A C1 F1 30(2) . . ?
F2A C1 F1 83.7(17) . . ?
F2 C1 F1 102.3(14) . . ?
F3A C1 F3 11.7(18) . . ?
F1A C1 F3 93.2(18) . . ?
F2A C1 F3 110.0(11) . . ?
F2 C1 F3 98.3(11) . . ?
F1 C1 F3 109.0(15) . . ?
F3A C1 C2 106.4(15) . . ?
F1A C1 C2 106.0(13) . . ?
F2A C1 C2 114.4(11) . . ?
F2 C1 C2 110.0(11) . . ?
F1 C1 C2 116.4(10) . . ?
F3 C1 C2 118.2(9) . . ?
F1A F1 C1 54(4) . . ?
F1A F1 F2A 96(5) . . ?
C1 F1 F2A 43.0(10) . . ?
F1 F1A C1 96(5) . . ?
F1 F1A F3A 122(5) . . ?
C1 F1A F3A 39.9(13) . . ?
C1 F2A F1 53.3(11) . . ?
C1 F3A F1A 42.2(16) . . ?
O1 C2 C3 128.7(5) . . ?
O1 C2 C1 112.4(6) . . ?
C3 C2 C1 118.8(6) . . ?
C4 C3 C2 121.6(5) . . ?
O2 C4 C3 127.9(5) . . ?
O2 C4 C5 112.9(7) . . ?
C3 C4 C5 119.2(7) . . ?
F6 C5 F5 127.6(19) . . ?
F6 C5 F5A 40.8(11) . . ?
F5 C5 F5A 117.9(11) . . ?
F6 C5 F4A 137.6(16) . . ?
F5 C5 F4A 16.6(18) . . ?
F5A C5 F4A 115.3(11) . . ?
F6 C5 C4 111.8(9) . . ?
F5 C5 C4 114.6(10) . . ?
F5A C5 C4 124.7(10) . . ?
F4A C5 C4 109.9(11) . . ?
F6 C5 F4 96.7(15) . . ?
F5 C5 F4 97.4(12) . . ?
F5A C5 F4 57.2(8) . . ?
F4A C5 F4 82.7(11) . . ?
C4 C5 F4 100.6(9) . . ?
F6 C5 F6A 62.7(17) . . ?
F5 C5 F6A 80.4(15) . . ?
F5A C5 F6A 96.1(11) . . ?
F4A C5 F6A 96.9(13) . . ?
C4 C5 F6A 108.6(7) . . ?
F4 C5 F6A 148.8(8) . . ?
F5A F4 C5 45.7(6) . . ?
F5A F6 C5 81(2) . . ?
F5A F6 F6A 137(2) . . ?
C5 F6 F6A 79.3(18) . . ?
F6 F5A C5 58.2(15) . . ?
F6 F5A F4 132(2) . . ?
C5 F5A F4 77.1(10) . . ?
F6 F6A C5 37.9(6) . . ?
C4 O2 Cu1 125.2(4) . . ?
O4 Cu2 O4 180.00(11) 2_365 . ?
O4 Cu2 O3 90.88(12) 2_365 2_365 ?
O4 Cu2 O3 89.12(12) . 2_365 ?
O4 Cu2 O3 89.12(12) 2_365 . ?
O4 Cu2 O3 90.88(12) . . ?
O3 Cu2 O3 180.00(14) 2_365 . ?
O4 Cu2 N3 94.04(11) 2_365 . ?
O4 Cu2 N3 85.96(11) . . ?
O3 Cu2 N3 89.77(11) 2_365 . ?
O3 Cu2 N3 90.23(11) . . ?
O4 Cu2 N3 85.96(11) 2_365 2_365 ?
O4 Cu2 N3 94.04(11) . 2_365 ?
O3 Cu2 N3 90.23(11) 2_365 2_365 ?
O3 Cu2 N3 89.77(11) . 2_365 ?
N3 Cu2 N3 180.00(13) . 2_365 ?
C7 O3 Cu2 123.2(3) . . ?
F8A C6 F7 90.1(13) . . ?
F8A C6 F9A 113.6(15) . . ?
F7 C6 F9A 108.3(16) . . ?
F8A C6 F9 111.6(15) . . ?
F7 C6 F9 117.5(15) . . ?
F9A C6 F9 9(2) . . ?
F8A C6 F7A 113.4(14) . . ?
F7 C6 F7A 23.6(13) . . ?
F9A C6 F7A 95.1(16) . . ?
F9 C6 F7A 103.8(15) . . ?
F8A C6 F8 10.2(16) . . ?
F7 C6 F8 98.0(10) . . ?
F9A C6 F8 104.7(14) . . ?
F9 C6 F8 102.0(13) . . ?
F7A C6 F8 120.8(11) . . ?
F8A C6 C7 111.7(9) . . ?
F7 C6 C7 115.5(12) . . ?
F9A C6 C7 115.2(12) . . ?
F9 C6 C7 109.3(12) . . ?
F7A C6 C7 106.6(11) . . ?
F8 C6 C7 113.4(8) . . ?
F7A F7 C6 94(5) . . ?
F7A F7 F8A 136(5) . . ?
C6 F7 F8A 42.4(9) . . ?
F7 F7A C6 62(4) . . ?
C6 F8A F7 47.6(10) . . ?
O3 C7 C8 127.8(5) . . ?
O3 C7 C6 116.1(5) . . ?
C8 C7 C6 116.1(4) . . ?
C9 C8 C7 123.2(4) . . ?
O4 C9 C8 128.2(4) . . ?
O4 C9 C10 115.0(5) . . ?
C8 C9 C10 116.7(5) . . ?
F10 C10 F11 102.2(19) . . ?
F10 C10 F12A 101.9(18) . . ?
F11 C10 F12A 23.9(18) . . ?
F10 C10 F11A 115.8(12) . . ?
F11 C10 F11A 81.0(15) . . ?
F12A C10 F11A 102.5(14) . . ?
F10 C10 F10A 72.2(16) . . ?
F11 C10 F10A 110.2(15) . . ?
F12A C10 F10A 133.3(11) . . ?
F11A C10 F10A 48.5(9) . . ?
F10 C10 C9 116.0(10) . . ?
F11 C10 C9 129.3(16) . . ?
F12A C10 C9 111.6(11) . . ?
F11A C10 C9 108.1(7) . . ?
F10A C10 C9 112.3(7) . . ?
F10 C10 F12 13.0(13) . . ?
F11 C10 F12 107.6(18) . . ?
F12A C10 F12 101.9(17) . . ?
F11A C10 F12 127.7(12) . . ?
F10A C10 F12 81.7(14) . . ?
C9 C10 F12 104.6(8) . . ?
F12 F10 C10 145(4) . . ?
F12 F10 F10A 137(5) . . ?
C10 F10 F10A 64.8(10) . . ?
F12 F10 F11 142(5) . . ?
C10 F10 F11 41.0(10) . . ?
F10A F10 F11 81.8(12) . . ?
F12A F11 C10 96(4) . . ?
F12A F11 F11A 142(4) . . ?
C10 F11 F11A 54.6(11) . . ?
F12A F11 F10 96(6) . . ?
C10 F11 F10 36.7(11) . . ?
F11A F11 F10 74.9(11) . . ?
F10 F12 C10 22(2) . . ?
F11A F10A C10 63.5(11) . . ?
F11A F10A F10 102.8(14) . . ?
C10 F10A F10 43.1(9) . . ?
F10A F11A C10 68.0(10) . . ?
F10A F11A F11 97.2(16) . . ?
C10 F11A F11 44.4(9) . . ?
F11 F12A C10 60(4) . . ?
C9 O4 Cu2 126.2(3) . . ?
O01 N1 C07 125.3(4) . . ?
O01 N1 C01 121.6(3) . . ?
C07 N1 C01 112.9(3) . . ?
N1 C01 C02 108.5(3) . . ?
N1 C01 C03 105.7(4) . . ?
C02 C01 C03 111.4(4) . . ?
N1 C01 C04 100.7(3) . . ?
C02 C01 C04 115.5(4) . . ?
C03 C01 C04 113.8(4) . . ?
N2 C04 C06 109.1(3) . . ?
N2 C04 C05 105.7(3) . . ?
C06 C04 C05 110.5(4) . . ?
N2 C04 C01 101.3(3) . . ?
C06 C04 C01 115.1(4) . . ?
C05 C04 C01 114.2(4) . . ?
O02 N2 C07 125.6(3) . . ?
O02 N2 C04 121.8(3) . . ?
C07 N2 C04 112.1(3) . . ?
N1 C07 N2 109.1(4) . . ?
N1 C07 C08 125.9(4) . . ?
N2 C07 C08 125.0(3) . . ?
C010 C08 C09 104.5(4) . . ?
C010 C08 C07 127.0(4) . . ?
C09 C08 C07 128.4(4) . . ?
N3 C09 C08 111.4(3) . . ?
C09 N3 N4 104.6(3) . . ?
C09 N3 Cu2 120.9(3) . . ?
N4 N3 Cu2 134.3(3) . . ?
C010 N4 N3 111.8(3) . . ?
C010 N4 C041 127.0(4) . . ?
N3 N4 C041 121.1(4) . . ?
N4 C041 C042 113.5(4) . . ?
C041 C042 C043 111.8(4) . . ?
C044 C043 C042 112.8(5) . . ?
N4 C010 C08 107.6(4) . . ?
C11S O1S C11S 180(2) 2_676 . ?
C11S O1S C21S 49.7(11) 2_676 . ?
C11S O1S C21S 130.3(11) . . ?
C11S O1S C21S 130.3(11) 2_676 2_676 ?
C11S O1S C21S 49.7(11) . 2_676 ?
C21S O1S C21S 180.0(12) . 2_676 ?
C21S C11S O1S 77.0(11) 2_676 . ?
C21S C11S C12S 30.0(17) 2_676 . ?
O1S C11S C12S 107.0(16) . . ?
C21S C11S C22S 60.0(14) 2_676 2_676 ?
O1S C11S C22S 136.9(16) . 2_676 ?
C12S C11S C22S 29.9(17) . 2_676 ?
C22S C12S C21S 119(4) 2_676 2_676 ?
C22S C12S C11S 82(3) 2_676 . ?
C21S C12S C11S 36.9(19) 2_676 . ?
C12S C21S C11S 113(3) 2_676 2_676 ?
C12S C21S O1S 166(4) 2_676 . ?
C11S C21S O1S 53.3(12) 2_676 . ?
C12S C21S C22S 30(3) 2_676 . ?
C11S C21S C22S 82.8(18) 2_676 . ?
O1S C21S C22S 136(2) . . ?
C12S C22S C21S 30.6(17) 2_676 . ?
C12S C22S C11S 67.9(19) 2_676 2_676 ?
C21S C22S C11S 37.3(11) . 2_676 ?
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 O2 1.938(3) . ?
Cu1 O2 1.938(3) 2_376 ?
Cu1 O1 1.941(3) . ?
Cu1 O1 1.941(3) 2_376 ?
O1 C2 1.246(5) . ?
C1 F3A 1.11(2) . ?
C1 F1A 1.16(3) . ?
C1 F2A 1.213(16) . ?
C1 F2 1.335(17) . ?
C1 F1 1.43(3) . ?
C1 F3 1.433(12) . ?
C1 C2 1.538(9) . ?
F1 F1A 0.71(3) . ?
F1 F2A 1.77(4) . ?
F1A F3A 1.71(5) . ?
C2 C3 1.375(8) . ?
C3 C4 1.371(9) . ?
C4 O2 1.248(6) . ?
C4 C5 1.538(9) . ?
C5 F6 1.044(15) . ?
C5 F5 1.170(15) . ?
C5 F5A 1.214(13) . ?
C5 F4A 1.312(15) . ?
C5 F4 1.653(16) . ?
C5 F6A 1.670(17) . ?
F4 F5A 1.426(17) . ?
F6 F5A 0.804(18) . ?
F6 F6A 1.51(2) . ?
Cu2 O4 1.939(2) 2_365 ?
Cu2 O4 1.939(2) . ?
Cu2 O3 2.051(3) 2_365 ?
Cu2 O3 2.051(3) . ?
Cu2 N3 2.354(3) . ?
Cu2 N3 2.354(3) 2_365 ?
O3 C7 1.242(5) . ?
C6 F8A 1.17(2) . ?
C6 F7 1.28(2) . ?
C6 F9A 1.29(2) . ?
C6 F9 1.315(18) . ?
C6 F7A 1.44(2) . ?
C6 F8 1.45(2) . ?
C6 C7 1.540(7) . ?
F7 F7A 0.58(3) . ?
F7 F8A 1.73(2) . ?
C7 C8 1.392(7) . ?
C8 C9 1.367(7) . ?
C9 O4 1.252(5) . ?
C9 C10 1.501(8) . ?
C10 F10 1.056(14) . ?
C10 F11 1.16(2) . ?
C10 F12A 1.33(2) . ?
C10 F11A 1.350(12) . ?
C10 F10A 1.399(14) . ?
C10 F12 1.610(13) . ?
F10 F12 0.627(13) . ?
F10 F10A 1.47(2) . ?
F10 F11 1.72(3) . ?
F11 F12A 0.54(4) . ?
F11 F11A 1.64(3) . ?
F10A F11A 1.130(19) . ?
O01 N1 1.297(4) . ?
N1 C07 1.329(5) . ?
N1 C01 1.509(5) . ?
C01 C02 1.530(6) . ?
C01 C03 1.546(6) . ?
C01 C04 1.567(6) . ?
C04 N2 1.492(5) . ?
C04 C06 1.517(6) . ?
C04 C05 1.527(6) . ?
N2 O02 1.283(4) . ?
N2 C07 1.360(5) . ?
C07 C08 1.439(6) . ?
C08 C010 1.378(6) . ?
C08 C09 1.407(5) . ?
C09 N3 1.330(5) . ?
N3 N4 1.369(5) . ?
N4 C010 1.334(5) . ?
N4 C041 1.466(5) . ?
C041 C042 1.502(6) . ?
C042 C043 1.545(7) . ?
C043 C044 1.486(8) . ?
O1S C11S 1.129(11) 2_676 ?
O1S C11S 1.129(11) . ?
O1S C21S 1.372(19) . ?
O1S C21S 1.372(19) 2_676 ?
C11S C21S 1.07(3) 2_676 ?
C11S C12S 1.644(18) . ?
C11S C22S 1.76(3) 2_676 ?
C12S C22S 0.89(5) 2_676 ?
C12S C21S 0.89(3) 2_676 ?
C21S C12S 0.89(3) 2_676 ?
C21S C11S 1.07(3) 2_676 ?
C21S C22S 1.53(2) . ?
C22S C12S 0.89(5) 2_676 ?
C22S C11S 1.76(3) 2_676 ?
