#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306236.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_4306236
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            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_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)) octane 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                99.515(2)
_cell_angle_beta                 95.225(2)
_cell_angle_gamma                114.016(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8114(17)
_cell_length_b                   13.260(2)
_cell_length_c                   13.415(2)
_cell_measurement_reflns_used    7497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.57
_cell_volume                     1705.5(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13239
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0707P)²+0.8548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                4378
_reflns_number_total             4915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_36.cif
_cod_data_source_block           C8an_100
_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        1705.6(5)
_cod_database_code               4306236
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 0.01559(17) Uani 1 2 d S . .
O1 O 0.3586(2) 0.46912(17) 0.37815(17) 0.0247(5) Uani 1 1 d . . .
C1 C 0.2005(3) 0.4861(3) 0.2612(3) 0.0275(8) Uani 1 1 d . . .
F1 F 0.2917(16) 0.5338(16) 0.2058(14) 0.048(5) Uani 0.50 1 d P . .
F2 F 0.1018(2) 0.5209(2) 0.25184(15) 0.0503(6) Uani 1 1 d . . .
F3 F 0.139(3) 0.368(3) 0.220(2) 0.038(4) Uani 0.50 1 d P . .
F1A F 0.2899(18) 0.5451(16) 0.2061(16) 0.062(6) Uani 0.50 1 d P . .
F3A F 0.155(3) 0.387(3) 0.210(2) 0.047(6) Uani 0.50 1 d P . .
C2 C 0.2695(3) 0.5066(2) 0.3715(2) 0.0227(7) Uani 1 1 d . . .
C3 C 0.2293(3) 0.5638(3) 0.4480(2) 0.0261(7) Uani 1 1 d . . .
H3A H 0.1595 0.5868 0.4296 0.031 Uiso 1 1 calc R . .
C4 C 0.2876(3) 0.5890(3) 0.5513(2) 0.0248(7) Uani 1 1 d . . .
C5 C 0.2417(4) 0.6595(3) 0.6283(3) 0.0402(9) Uani 1 1 d . . .
F4 F 0.1565(10) 0.6882(10) 0.5942(11) 0.064(3) Uani 0.50 1 d P . .
F5 F 0.3605(10) 0.7569(9) 0.6674(9) 0.054(2) Uani 0.50 1 d P . .
F6 F 0.215(2) 0.610(2) 0.7034(17) 0.055(5) Uani 0.50 1 d P . .
F4A F 0.229(2) 0.633(2) 0.7215(16) 0.044(4) Uani 0.50 1 d P . .
F5A F 0.3093(13) 0.7674(10) 0.6431(10) 0.092(5) Uani 0.50 1 d P . .
F6A F 0.1009(11) 0.6390(11) 0.5937(11) 0.070(4) Uani 0.50 1 d P . .
O2 O 0.3754(2) 0.56188(18) 0.59088(17) 0.0278(5) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 1.0000 0.01849(18) Uani 1 2 d S . .
O3 O 1.0322(2) 1.14304(17) 0.95830(15) 0.0210(5) Uani 1 1 d . . .
C6 C 1.0335(4) 1.3198(3) 0.9588(3) 0.0321(8) Uani 1 1 d . . .
F7 F 1.168(2) 1.3613(14) 0.9528(15) 0.067(6) Uani 0.50 1 d P . .
F8 F 1.0065(13) 1.3998(14) 1.0194(13) 0.032(3) Uani 0.50 1 d P . .
F9 F 0.979(2) 1.3081(16) 0.8626(12) 0.076(7) Uani 0.50 1 d P . .
F7A F 0.9876(18) 1.3049(14) 0.8609(11) 0.052(5) Uani 0.50 1 d P . .
F8A F 1.1672(17) 1.3667(13) 0.9827(14) 0.047(3) Uani 0.50 1 d P . .
F9A F 0.9974(19) 1.3910(16) 1.0053(15) 0.073(5) Uani 0.50 1 d P . .
C7 C 0.9770(3) 1.2061(3) 0.9907(2) 0.0213(7) Uani 1 1 d . . .
C8 C 0.8706(3) 1.1825(3) 1.0477(2) 0.0229(7) Uani 1 1 d . . .
H8A H 0.8390 1.2386 1.0683 0.027 Uiso 1 1 calc R . .
C9 C 0.8104(3) 1.0796(3) 1.0748(2) 0.0190(7) Uani 1 1 d . . .
C10 C 0.6865(3) 1.0541(3) 1.1291(3) 0.0259(8) Uani 1 1 d . . .
F10 F 0.724(4) 1.055(4) 1.233(3) 0.042(8) Uani 0.50 1 d P . .
F11 F 0.591(2) 0.951(2) 1.0891(17) 0.027(3) Uani 0.50 1 d P . .
F12 F 0.631(5) 1.130(3) 1.1359(19) 0.029(3) Uani 0.50 1 d P . .
F10A F 0.652(5) 1.140(3) 1.135(2) 0.044(8) Uani 0.50 1 d P . .
F11A F 0.712(3) 1.037(3) 1.217(3) 0.027(3) Uani 0.50 1 d P . .
F12A F 0.573(2) 0.964(2) 1.0706(18) 0.030(3) Uani 0.50 1 d P . .
O4 O 0.8434(2) 0.99817(16) 1.06064(15) 0.0192(5) Uani 1 1 d . . .
O01 O 0.5830(2) 0.66374(18) 0.48591(15) 0.0219(5) Uani 1 1 d . . .
N1 N 0.7112(2) 0.7179(2) 0.47504(18) 0.0192(6) Uani 1 1 d . . .
C01 C 0.7482(3) 0.7377(3) 0.3727(2) 0.0218(7) Uani 1 1 d . . .
C02 C 0.6749(3) 0.6319(3) 0.2887(2) 0.0254(7) Uani 1 1 d . . .
H02A H 0.5760 0.6112 0.2777 0.038 Uiso 1 1 calc R . .
H02B H 0.6912 0.5699 0.3087 0.038 Uiso 1 1 calc R . .
H02C H 0.7100 0.6458 0.2250 0.038 Uiso 1 1 calc R . .
C03 C 0.7047(3) 0.8299(3) 0.3515(2) 0.0269(7) Uani 1 1 d . . .
H03A H 0.6041 0.7981 0.3357 0.040 Uiso 1 1 calc R . .
H03B H 0.7433 0.8582 0.2930 0.040 Uiso 1 1 calc R . .
H03C H 0.7388 0.8924 0.4123 0.040 Uiso 1 1 calc R . .
C04 C 0.9068(3) 0.7810(3) 0.3987(2) 0.0217(7) Uani 1 1 d . . .
C05 C 0.9535(3) 0.6855(3) 0.3865(2) 0.0240(7) Uani 1 1 d . . .
H05A H 1.0540 0.7181 0.4039 0.036 Uiso 1 1 calc R . .
H05B H 0.9235 0.6419 0.3154 0.036 Uiso 1 1 calc R . .
H05C H 0.9128 0.6356 0.4326 0.036 Uiso 1 1 calc R . .
C06 C 0.9886(3) 0.8729(3) 0.3466(3) 0.0276(7) Uani 1 1 d . . .
H06A H 1.0869 0.8948 0.3671 0.041 Uiso 1 1 calc R . .
H06B H 0.9694 0.9388 0.3668 0.041 Uiso 1 1 calc R . .
H06C H 0.9625 0.8448 0.2719 0.041 Uiso 1 1 calc R . .
N2 N 0.9303(2) 0.8277(2) 0.51214(18) 0.0201(6) Uani 1 1 d . . .
O02 O 1.0501(2) 0.89209(18) 0.56361(16) 0.0258(5) Uani 1 1 d . . .
C07 C 0.8139(3) 0.7831(2) 0.5523(2) 0.0182(7) Uani 1 1 d . . .
C08 C 0.8055(3) 0.8067(2) 0.6591(2) 0.0183(7) Uani 1 1 d . . .
C09 C 0.9101(3) 0.8751(2) 0.7436(2) 0.0197(7) Uani 1 1 d . . .
H09A H 1.0042 0.9147 0.7388 0.024 Uiso 1 1 calc R . .
N4 N 0.7236(2) 0.8089(2) 0.80288(18) 0.0193(6) Uani 1 1 d . . .
N3 N 0.8617(2) 0.8775(2) 0.83045(18) 0.0192(6) Uani 1 1 d . . .
C041 C 0.6356(3) 0.7871(3) 0.8807(2) 0.0238(7) Uani 1 1 d . . .
H04A H 0.5786 0.8293 0.8768 0.029 Uiso 1 1 calc R . .
H04B H 0.6943 0.8162 0.9495 0.029 Uiso 1 1 calc R . .
C042 C 0.5441(5) 0.6652(3) 0.8687(4) 0.0599(13) Uani 1 1 d . . .
H04C H 0.6004 0.6241 0.8815 0.072 Uiso 1 1 calc R . .
H04D H 0.4929 0.6335 0.7973 0.072 Uiso 1 1 calc R . .
C043 C 0.4341(6) 0.6466(4) 0.9490(4) 0.088(2) Uani 1 1 d . . .
H04E H 0.3944 0.7022 0.9516 0.106 Uiso 1 1 calc R . .
H04F H 0.3588 0.5690 0.9302 0.106 Uiso 1 1 calc R . .
C044 C 0.5166(5) 0.6644(5) 1.0407(5) 0.0868(18) Uani 1 1 d . . .
H04G H 0.4616 0.6549 1.0955 0.130 Uiso 1 1 calc R . .
H04H H 0.5908 0.7414 1.0568 0.130 Uiso 1 1 calc R . .
H04I H 0.5563 0.6096 1.0351 0.130 Uiso 1 1 calc R . .
C010 C 0.6875(3) 0.7663(2) 0.7025(2) 0.0203(7) Uani 1 1 d . . .
H01A H 0.5972 0.7171 0.6666 0.024 Uiso 1 1 calc R . .
C1S C 0.6658(4) 1.0456(3) 0.7759(3) 0.0387(9) Uani 1 1 d . . .
H1SA H 0.6738 1.0619 0.8508 0.058 Uiso 1 1 calc R . .
H1SB H 0.7521 1.0469 0.7577 0.058 Uiso 1 1 calc R . .
H1SC H 0.5905 0.9706 0.7464 0.058 Uiso 1 1 calc R . .
C2S C 0.6361(4) 1.1346(3) 0.7337(3) 0.0424(9) Uani 1 1 d . . .
H2SA H 0.7116 1.2101 0.7654 0.051 Uiso 1 1 calc R . .
H2SB H 0.5502 1.1340 0.7543 0.051 Uiso 1 1 calc R . .
C3S C 0.6213(4) 1.1175(3) 0.6176(3) 0.0381(9) Uani 1 1 d . . .
H3SA H 0.6013 1.1785 0.5971 0.046 Uiso 1 1 calc R . .
H3SB H 0.7105 1.1259 0.5980 0.046 Uiso 1 1 calc R . .
C4S C 0.5107(4) 1.0047(3) 0.5576(3) 0.0362(8) Uani 1 1 d . . .
H4SA H 0.4229 0.9926 0.5817 0.043 Uiso 1 1 calc R . .
H4SB H 0.5355 0.9438 0.5721 0.043 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 179.999(2) . 2_666 ?
O1 Cu1 O01 86.76(8) . . ?
O1 Cu1 O01 93.24(8) 2_666 . ?
O1 Cu1 O01 93.24(8) . 2_666 ?
O1 Cu1 O01 86.76(8) 2_666 2_666 ?
O01 Cu1 O01 180.00(5) . 2_666 ?
O1 Cu1 O2 93.78(8) . 2_666 ?
O1 Cu1 O2 86.22(8) 2_666 2_666 ?
O01 Cu1 O2 98.97(8) . 2_666 ?
O01 Cu1 O2 81.03(8) 2_666 2_666 ?
O1 Cu1 O2 86.22(8) . . ?
O1 Cu1 O2 93.78(8) 2_666 . ?
O01 Cu1 O2 81.03(8) . . ?
O01 Cu1 O2 98.97(8) 2_666 . ?
O2 Cu1 O2 180.0 2_666 . ?
C2 O1 Cu1 127.8(2) . . ?
F3A C1 F1 97.3(18) . . ?
F3A C1 F2 108.4(13) . . ?
F1 C1 F2 109.2(8) . . ?
F3A C1 F1A 102.5(19) . . ?
F1 C1 F1A 6.7(15) . . ?
F2 C1 F1A 103.3(9) . . ?
F3A C1 F3 11(3) . . ?
F1 C1 F3 108.0(16) . . ?
F2 C1 F3 107.0(11) . . ?
F1A C1 F3 113.4(16) . . ?
F3A C1 C2 115.7(14) . . ?
F1 C1 C2 110.5(9) . . ?
F2 C1 C2 114.4(3) . . ?
F1A C1 C2 111.3(9) . . ?
F3 C1 C2 107.5(11) . . ?
O1 C2 C3 129.5(3) . . ?
O1 C2 C1 112.9(3) . . ?
C3 C2 C1 117.5(3) . . ?
O1 C2 Cu1 32.48(13) . . ?
C3 C2 Cu1 97.5(2) . . ?
C1 C2 Cu1 144.2(2) . . ?
C2 C3 C4 122.3(3) . . ?
O2 C4 C3 128.3(3) . . ?
O2 C4 C5 114.0(3) . . ?
C3 C4 C5 117.7(3) . . ?
O2 C4 Cu1 37.31(15) . . ?
C3 C4 Cu1 92.0(2) . . ?
C5 C4 Cu1 148.8(2) . . ?
F4 C5 F5A 77.1(8) . . ?
F4 C5 F6 116.4(11) . . ?
F5A C5 F6 121.8(13) . . ?
F4 C5 F4A 114.9(10) . . ?
F5A C5 F4A 107.7(12) . . ?
F6 C5 F4A 14(2) . . ?
F4 C5 F5 106.8(7) . . ?
F5A C5 F5 29.8(6) . . ?
F6 C5 F5 105.0(12) . . ?
F4A C5 F5 92.8(12) . . ?
F4 C5 F6A 28.0(9) . . ?
F5A C5 F6A 104.0(8) . . ?
F6 C5 F6A 95.3(12) . . ?
F4A C5 F6A 99.1(10) . . ?
F5 C5 F6A 132.9(7) . . ?
F4 C5 C4 117.0(7) . . ?
F5A C5 C4 115.9(6) . . ?
F6 C5 C4 106.8(11) . . ?
F4A C5 C4 117.3(9) . . ?
F5 C5 C4 103.3(5) . . ?
F6A C5 C4 110.8(6) . . ?
F6A F4 C5 96(3) . . ?
F6A F4 F5A 146(3) . . ?
C5 F4 F5A 53.5(6) . . ?
F5A F5 C5 67.6(17) . . ?
F5 F5A C5 82.6(18) . . ?
F5 F5A F4 132(2) . . ?
C5 F5A F4 49.3(7) . . ?
F4 F6A C5 56(2) . . ?
C4 O2 Cu1 122.6(2) . . ?
O4 Cu2 O4 179.997(2) 2_777 . ?
O4 Cu2 O3 92.25(8) 2_777 2_777 ?
O4 Cu2 O3 87.75(8) . 2_777 ?
O4 Cu2 O3 87.75(8) 2_777 . ?
O4 Cu2 O3 92.25(8) . . ?
O3 Cu2 O3 179.999(1) 2_777 . ?
O4 Cu2 N3 84.74(8) 2_777 . ?
O4 Cu2 N3 95.27(8) . . ?
O3 Cu2 N3 85.51(8) 2_777 . ?
O3 Cu2 N3 94.49(8) . . ?
O4 Cu2 N3 95.26(8) 2_777 2_777 ?
O4 Cu2 N3 84.73(8) . 2_777 ?
O3 Cu2 N3 94.49(8) 2_777 2_777 ?
O3 Cu2 N3 85.51(8) . 2_777 ?
N3 Cu2 N3 180.00(7) . 2_777 ?
C7 O3 Cu2 123.7(2) . . ?
F9A C6 F8A 104.8(12) . . ?
F9A C6 F7A 105.7(12) . . ?
F8A C6 F7A 113.6(11) . . ?
F9A C6 F9 100.9(13) . . ?
F8A C6 F9 117.4(12) . . ?
F7A C6 F9 5.2(16) . . ?
F9A C6 F7 114.4(12) . . ?
F8A C6 F7 17.1(15) . . ?
F7A C6 F7 96.8(11) . . ?
F9 C6 F7 100.8(12) . . ?
F9A C6 F8 7.1(13) . . ?
F8A C6 F8 99.4(10) . . ?
F7A C6 F8 112.4(10) . . ?
F9 C6 F8 107.6(11) . . ?
F7 C6 F8 110.3(10) . . ?
F9A C6 C7 114.1(10) . . ?
F8A C6 C7 108.8(9) . . ?
F7A C6 C7 109.8(8) . . ?
F9 C6 C7 110.7(9) . . ?
F7 C6 C7 114.1(8) . . ?
F8 C6 C7 112.5(8) . . ?
O3 C7 C8 127.8(3) . . ?
O3 C7 C6 113.7(3) . . ?
C8 C7 C6 118.4(3) . . ?
O3 C7 Cu2 34.88(14) . . ?
C8 C7 Cu2 93.4(2) . . ?
C6 C7 Cu2 148.0(2) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 Cu2 60.52(16) . . ?
C7 C8 Cu2 61.30(17) . . ?
O4 C9 C8 128.6(3) . . ?
O4 C9 C10 111.9(3) . . ?
C8 C9 C10 119.5(3) . . ?
O4 C9 Cu2 34.08(14) . . ?
C8 C9 Cu2 94.54(19) . . ?
C10 C9 Cu2 146.0(2) . . ?
F11A C10 F11 96(2) . . ?
F11A C10 F10A 111(2) . . ?
F11 C10 F10A 118(2) . . ?
F11A C10 F12 110(2) . . ?
F11 C10 F12 110(2) . . ?
F10A C10 F12 9(4) . . ?
F11A C10 F12A 111(2) . . ?
F11 C10 F12A 17.1(11) . . ?
F10A C10 F12A 104(2) . . ?
F12 C10 F12A 96.5(19) . . ?
F11A C10 F10 10(4) . . ?
F11 C10 F10 105.0(19) . . ?
F10A C10 F10 103(2) . . ?
F12 C10 F10 103(2) . . ?
F12A C10 F10 119.0(19) . . ?
F11A C10 C9 111.4(14) . . ?
F11 C10 C9 110.6(11) . . ?
F10A C10 C9 109(2) . . ?
F12 C10 C9 116.6(19) . . ?
F12A C10 C9 110.8(11) . . ?
F10 C10 C9 110.4(15) . . ?
C9 O4 Cu2 124.5(2) . . ?
N1 O01 Cu1 123.06(17) . . ?
O01 N1 C07 124.2(2) . . ?
O01 N1 C01 121.5(2) . . ?
C07 N1 C01 112.4(2) . . ?
O01 N1 Cu1 35.16(12) . . ?
C07 N1 Cu1 119.68(19) . . ?
C01 N1 Cu1 122.51(16) . . ?
N1 C01 C02 112.0(3) . . ?
N1 C01 C03 105.5(2) . . ?
C02 C01 C03 110.3(2) . . ?
N1 C01 C04 99.8(2) . . ?
C02 C01 C04 115.3(2) . . ?
C03 C01 C04 113.0(3) . . ?
N2 C04 C06 110.0(2) . . ?
N2 C04 C05 106.0(2) . . ?
C06 C04 C05 111.5(3) . . ?
N2 C04 C01 100.0(2) . . ?
C06 C04 C01 115.0(3) . . ?
C05 C04 C01 113.4(3) . . ?
O02 N2 C07 125.5(2) . . ?
O02 N2 C04 122.0(2) . . ?
C07 N2 C04 112.1(2) . . ?
N1 C07 N2 107.8(2) . . ?
N1 C07 C08 127.1(3) . . ?
N2 C07 C08 125.1(3) . . ?
C010 C08 C09 103.8(3) . . ?
C010 C08 C07 126.7(3) . . ?
C09 C08 C07 129.5(3) . . ?
N3 C09 C08 111.8(3) . . ?
C010 N4 N3 111.8(2) . . ?
C010 N4 C041 127.6(2) . . ?
N3 N4 C041 120.6(2) . . ?
C09 N3 N4 104.9(2) . . ?
C09 N3 Cu2 124.56(19) . . ?
N4 N3 Cu2 130.29(17) . . ?
N4 C041 C042 113.0(3) . . ?
C041 C042 C043 111.1(3) . . ?
C044 C043 C042 101.8(5) . . ?
N4 C010 C08 107.7(3) . . ?
C1S C2S C3S 114.1(3) . . ?
C4S C3S C2S 115.2(3) . . ?
C3S C4S C4S 113.7(4) . 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 O1 1.998(2) . ?
Cu1 O1 1.998(2) 2_666 ?
Cu1 O01 2.034(2) . ?
Cu1 O01 2.034(2) 2_666 ?
Cu1 O2 2.201(2) 2_666 ?
Cu1 O2 2.201(2) . ?
O1 C2 1.253(4) . ?
C1 F3A 1.24(3) . ?
C1 F1 1.306(16) . ?
C1 F2 1.327(4) . ?
C1 F1A 1.341(19) . ?
C1 F3 1.41(3) . ?
C1 C2 1.524(5) . ?
C2 C3 1.383(4) . ?
C3 C4 1.395(5) . ?
C4 O2 1.250(4) . ?
C4 C5 1.529(5) . ?
C5 F4 1.211(14) . ?
C5 F5A 1.284(12) . ?
C5 F6 1.29(2) . ?
C5 F4A 1.36(2) . ?
C5 F5 1.378(12) . ?
C5 F6A 1.448(13) . ?
F4 F6A 0.682(16) . ?
F4 F5A 1.556(16) . ?
F5 F5A 0.691(14) . ?
Cu2 O4 1.9370(19) 2_777 ?
Cu2 O4 1.9370(19) . ?
Cu2 O3 1.970(2) 2_777 ?
Cu2 O3 1.970(2) . ?
Cu2 N3 2.496(2) . ?
Cu2 N3 2.496(2) 2_777 ?
O3 C7 1.256(4) . ?
C6 F9A 1.26(2) . ?
C6 F8A 1.303(17) . ?
C6 F7A 1.313(16) . ?
C6 F9 1.325(16) . ?
C6 F7 1.34(2) . ?
C6 F8 1.371(17) . ?
C6 C7 1.530(5) . ?
C7 C8 1.397(4) . ?
C8 C9 1.379(5) . ?
C9 O4 1.260(4) . ?
C9 C10 1.527(4) . ?
C10 F11A 1.26(3) . ?
C10 F11 1.31(3) . ?
C10 F10A 1.33(3) . ?
C10 F12 1.35(3) . ?
C10 F12A 1.37(3) . ?
C10 F10 1.41(4) . ?
O01 N1 1.311(3) . ?
N1 C07 1.330(4) . ?
N1 C01 1.500(4) . ?
C01 C02 1.508(4) . ?
C01 C03 1.535(4) . ?
C01 C04 1.555(4) . ?
C04 N2 1.501(4) . ?
C04 C06 1.508(4) . ?
C04 C05 1.532(4) . ?
N2 O02 1.275(3) . ?
N2 C07 1.359(4) . ?
C07 C08 1.435(4) . ?
C08 C010 1.392(4) . ?
C08 C09 1.407(4) . ?
C09 N3 1.321(4) . ?
N4 C010 1.326(4) . ?
N4 N3 1.369(3) . ?
N4 C041 1.461(4) . ?
C041 C042 1.484(5) . ?
C042 C043 1.649(7) . ?
C043 C044 1.378(7) . ?
C1S C2S 1.520(5) . ?
C2S C3S 1.521(5) . ?
C3S C4S 1.512(5) . ?
C4S C4S 1.518(7) 2_676 ?
