#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306248.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_4306248
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            'C26.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         793.09
_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)) pentane 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                97.653(6)
_cell_angle_beta                 109.454(5)
_cell_angle_gamma                99.908(6)
_cell_formula_units_Z            2
_cell_length_a                   10.437(4)
_cell_length_b                   12.999(5)
_cell_length_c                   13.628(6)
_cell_measurement_reflns_used    6707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.36
_cell_volume                     1680.9(12)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.1962
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15905
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             806
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          1.100
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                5385
_reflns_number_total             6826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_48.cif
_cod_data_source_block           alphaPent150
_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        'C26.50 H31 Cu F12 N4 O6'
_cod_database_code               4306248
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 0.0000 0.02281(16) Uani 1 2 d S . .
O1 O 0.3623(2) 0.59629(18) 0.05807(18) 0.0305(5) Uani 1 1 d . . .
C1 C 0.2247(4) 0.6238(3) 0.1600(4) 0.0506(10) Uani 1 1 d . . .
F1 F 0.3252(4) 0.6572(4) 0.2511(3) 0.1289(19) Uani 1 1 d . . .
F2 F 0.2052(4) 0.7123(3) 0.1248(4) 0.1029(13) Uani 1 1 d . . .
F3 F 0.1072(4) 0.5839(2) 0.1692(4) 0.1076(14) Uani 1 1 d . . .
C2 C 0.2695(3) 0.5504(3) 0.0853(3) 0.0316(7) Uani 1 1 d . . .
C3 C 0.2034(3) 0.4405(3) 0.0582(3) 0.0351(7) Uani 1 1 d . . .
H3A H 0.1297 0.4171 0.0821 0.042 Uiso 1 1 calc R . .
C4 C 0.2419(3) 0.3660(3) -0.0017(3) 0.0309(7) Uani 1 1 d . . .
C5 C 0.1596(3) 0.2491(3) -0.0306(3) 0.0394(8) Uani 1 1 d . . .
F4 F 0.2429(3) 0.1867(2) 0.0071(3) 0.0984(13) Uani 1 1 d . . .
F5 F 0.0981(3) 0.2160(2) -0.1345(2) 0.0841(10) Uani 1 1 d . . .
F6 F 0.0592(2) 0.23248(19) 0.0096(2) 0.0568(6) Uani 1 1 d . . .
O2 O 0.3386(2) 0.37856(18) -0.03889(17) 0.0310(5) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 0.5000 0.02499(16) Uani 1 2 d S . .
O3 O 1.0027(2) 1.05520(17) 0.37243(17) 0.0276(5) Uani 1 1 d . . .
C6 C 1.0410(4) 1.0700(3) 0.2139(3) 0.0404(8) Uani 1 1 d . . .
F7 F 1.1086(3) 1.1722(2) 0.2350(2) 0.0692(8) Uani 1 1 d . . .
F8 F 0.9060(3) 1.0677(3) 0.1680(2) 0.0692(8) Uani 1 1 d . . .
F9 F 1.0774(3) 1.0155(2) 0.1415(2) 0.0674(8) Uani 1 1 d . . .
C7 C 1.0721(3) 1.0274(3) 0.3174(3) 0.0309(7) Uani 1 1 d . . .
C8 C 1.1727(3) 0.9665(3) 0.3405(3) 0.0352(7) Uani 1 1 d . . .
H8A H 1.2175 0.9515 0.2917 0.042 Uiso 1 1 calc R . .
C9 C 1.2083(3) 0.9272(2) 0.4348(3) 0.0276(7) Uani 1 1 d . . .
C10 C 1.3224(3) 0.8628(3) 0.4564(3) 0.0336(7) Uani 1 1 d . . .
F10 F 1.4171(2) 0.8997(2) 0.55450(19) 0.0581(7) Uani 1 1 d . . .
F11 F 1.2671(2) 0.76053(16) 0.44943(19) 0.0474(6) Uani 1 1 d . . .
F12 F 1.3901(2) 0.8658(2) 0.3889(2) 0.0523(6) Uani 1 1 d . . .
O4 O 1.1578(2) 0.93531(16) 0.50656(17) 0.0259(5) Uani 1 1 d . . .
O01 O 0.55186(19) 0.48184(17) 0.15197(17) 0.0269(5) Uani 1 1 d . . .
N1 N 0.6739(2) 0.46574(19) 0.2074(2) 0.0252(5) Uani 1 1 d . . .
C01 C 0.6902(3) 0.3566(2) 0.2261(2) 0.0278(7) Uani 1 1 d . . .
C02 C 0.6223(3) 0.2726(3) 0.1219(3) 0.0354(8) Uani 1 1 d . . .
H02A H 0.5206 0.2634 0.0967 0.053 Uiso 1 1 calc R . .
H02B H 0.6459 0.2045 0.1345 0.053 Uiso 1 1 calc R . .
H02C H 0.6569 0.2962 0.0682 0.053 Uiso 1 1 calc R . .
C03 C 0.6188(4) 0.3320(3) 0.3042(3) 0.0392(8) Uani 1 1 d . . .
H03A H 0.5174 0.3199 0.2685 0.059 Uiso 1 1 calc R . .
H03B H 0.6515 0.3925 0.3646 0.059 Uiso 1 1 calc R . .
H03C H 0.6417 0.2680 0.3296 0.059 Uiso 1 1 calc R . .
C04 C 0.8530(3) 0.3776(2) 0.2738(3) 0.0288(7) Uani 1 1 d . . .
C05 C 0.9112(4) 0.3175(3) 0.3612(3) 0.0404(8) Uani 1 1 d . . .
H05A H 1.0135 0.3354 0.3862 0.061 Uiso 1 1 calc R . .
H05B H 0.8762 0.2405 0.3329 0.061 Uiso 1 1 calc R . .
H05C H 0.8814 0.3379 0.4205 0.061 Uiso 1 1 calc R . .
C06 C 0.9213(3) 0.3664(3) 0.1907(3) 0.0353(7) Uani 1 1 d . . .
H06A H 1.0229 0.3807 0.2265 0.053 Uiso 1 1 calc R . .
H06B H 0.8980 0.4174 0.1445 0.053 Uiso 1 1 calc R . .
H06C H 0.8867 0.2937 0.1477 0.053 Uiso 1 1 calc R . .
N2 N 0.8882(3) 0.4960(2) 0.3217(2) 0.0297(6) Uani 1 1 d . . .
O02 O 1.0092(2) 0.54568(19) 0.3881(2) 0.0395(6) Uani 1 1 d . . .
C07 C 0.7822(3) 0.5435(2) 0.2742(2) 0.0251(6) Uani 1 1 d . . .
C08 C 0.7863(3) 0.6547(2) 0.2987(2) 0.0268(6) Uani 1 1 d . . .
C09 C 0.8951(3) 0.7377(2) 0.3739(2) 0.0272(7) Uani 1 1 d . . .
H09A H 0.9827 0.7276 0.4172 0.033 Uiso 1 1 calc R . .
N3 N 0.8598(2) 0.8306(2) 0.3764(2) 0.0283(6) Uani 1 1 d . . .
N4 N 0.7265(2) 0.8092(2) 0.3019(2) 0.0258(5) Uani 1 1 d . . .
C041 C 0.6529(3) 0.8970(2) 0.2860(3) 0.0301(7) Uani 1 1 d . . .
H04A H 0.7225 0.9645 0.2993 0.036 Uiso 1 1 calc R . .
H04B H 0.6078 0.9049 0.3392 0.036 Uiso 1 1 calc R . .
C042 C 0.5435(3) 0.8803(3) 0.1766(3) 0.0338(7) Uani 1 1 d . . .
H04C H 0.4756 0.8114 0.1610 0.041 Uiso 1 1 calc R . .
H04D H 0.5884 0.8777 0.1230 0.041 Uiso 1 1 calc R . .
C043 C 0.4671(3) 0.9716(3) 0.1697(3) 0.0370(8) Uani 1 1 d . . .
H04E H 0.4287 0.9768 0.2270 0.044 Uiso 1 1 calc R . .
H04F H 0.5352 1.0395 0.1819 0.044 Uiso 1 1 calc R . .
C044 C 0.3485(4) 0.9573(3) 0.0632(3) 0.0514(10) Uani 1 1 d . . .
H04G H 0.3043 1.0179 0.0638 0.077 Uiso 1 1 calc R . .
H04H H 0.2791 0.8911 0.0513 0.077 Uiso 1 1 calc R . .
H04I H 0.3858 0.9536 0.0060 0.077 Uiso 1 1 calc R . .
C010 C 0.6792(3) 0.7055(2) 0.2550(2) 0.0259(6) Uani 1 1 d . . .
H01A H 0.5899 0.6728 0.2021 0.031 Uiso 1 1 calc R . .
C1S C 0.356(2) 0.2930(13) 0.4814(15) 0.076(5) Uani 0.50 1 d PD . 1
H1SA H 0.2640 0.2488 0.4417 0.113 Uiso 0.50 1 d PR . 1
H1SB H 0.4240 0.2603 0.4654 0.113 Uiso 0.50 1 d PR . 1
H1SC H 0.3729 0.3012 0.5561 0.113 Uiso 0.50 1 d PR . 1
C2S C 0.3610(12) 0.4024(9) 0.4489(13) 0.073(4) Uani 0.50 1 d PD . 1
H2SA H 0.2664 0.4121 0.4244 0.088 Uiso 0.50 1 d PR . 1
H2SB H 0.3839 0.3824 0.3877 0.088 Uiso 0.50 1 d PR . 1
C3S C 0.5000 0.5000 0.5000 0.133(7) Uani 1 2 d SD . 1
H3SA H 0.5804 0.4784 0.5472 0.159 Uiso 0.50 1 d PR . 1
H3SB H 0.4575 0.5336 0.5437 0.159 Uiso 0.50 1 d PR . 1
C4S C 0.5125(16) 0.5853(14) 0.4514(14) 0.129(8) Uani 0.50 1 d PD . 1
H4SA H 0.4315 0.5976 0.3954 0.155 Uiso 0.50 1 d PR . 1
H4SB H 0.5695 0.5566 0.4181 0.155 Uiso 0.50 1 d PR . 1
C5S C 0.653(2) 0.661(2) 0.5261(19) 0.166(14) Uani 0.50 1 d PD . 1
H5SA H 0.6560 0.7174 0.4876 0.249 Uiso 0.50 1 d PR . 1
H5SB H 0.6528 0.6883 0.5948 0.249 Uiso 0.50 1 d PR . 1
H5SC H 0.7344 0.6322 0.5344 0.249 Uiso 0.50 1 d PR . 1
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 180.0 2_665 . ?
O2 Cu1 O01 88.30(9) 2_665 2_665 ?
O2 Cu1 O01 91.70(9) . 2_665 ?
O2 Cu1 O01 91.70(9) 2_665 . ?
O2 Cu1 O01 88.30(9) . . ?
O01 Cu1 O01 180.0 2_665 . ?
O2 Cu1 O1 95.58(9) 2_665 . ?
O2 Cu1 O1 84.42(9) . . ?
O01 Cu1 O1 101.34(8) 2_665 . ?
O01 Cu1 O1 78.66(8) . . ?
O2 Cu1 O1 84.42(9) 2_665 2_665 ?
O2 Cu1 O1 95.58(9) . 2_665 ?
O01 Cu1 O1 78.66(8) 2_665 2_665 ?
O01 Cu1 O1 101.34(8) . 2_665 ?
O1 Cu1 O1 180.0 . 2_665 ?
C2 O1 Cu1 120.0(2) . . ?
F1 C1 F3 112.0(5) . . ?
F1 C1 F2 104.0(4) . . ?
F3 C1 F2 104.2(4) . . ?
F1 C1 C2 109.7(3) . . ?
F3 C1 C2 115.3(3) . . ?
F2 C1 C2 111.0(4) . . ?
O1 C2 C3 128.2(3) . . ?
O1 C2 C1 114.5(3) . . ?
C3 C2 C1 117.3(3) . . ?
C4 C3 C2 122.5(3) . . ?
O2 C4 C3 129.4(3) . . ?
O2 C4 C5 112.1(3) . . ?
C3 C4 C5 118.5(3) . . ?
F4 C5 F5 109.1(4) . . ?
F4 C5 F6 105.6(4) . . ?
F5 C5 F6 106.5(3) . . ?
F4 C5 C4 110.6(3) . . ?
F5 C5 C4 111.2(3) . . ?
F6 C5 C4 113.7(3) . . ?
C4 O2 Cu1 129.0(2) . . ?
O4 Cu2 O4 179.997(1) 2_776 . ?
O4 Cu2 O3 87.60(9) 2_776 . ?
O4 Cu2 O3 92.41(9) . . ?
O4 Cu2 O3 92.40(9) 2_776 2_776 ?
O4 Cu2 O3 87.59(9) . 2_776 ?
O3 Cu2 O3 179.998(1) . 2_776 ?
O4 Cu2 N3 83.94(9) 2_776 2_776 ?
O4 Cu2 N3 96.06(9) . 2_776 ?
O3 Cu2 N3 93.76(9) . 2_776 ?
O3 Cu2 N3 86.24(9) 2_776 2_776 ?
O4 Cu2 N3 96.06(9) 2_776 . ?
O4 Cu2 N3 83.94(9) . . ?
O3 Cu2 N3 86.24(9) . . ?
O3 Cu2 N3 93.76(9) 2_776 . ?
N3 Cu2 N3 179.998(2) 2_776 . ?
C7 O3 Cu2 123.9(2) . . ?
F8 C6 F9 106.9(3) . . ?
F8 C6 F7 106.2(3) . . ?
F9 C6 F7 108.3(3) . . ?
F8 C6 C7 112.0(3) . . ?
F9 C6 C7 113.3(3) . . ?
F7 C6 C7 109.9(3) . . ?
O3 C7 C8 128.3(3) . . ?
O3 C7 C6 113.7(3) . . ?
C8 C7 C6 118.1(3) . . ?
C7 C8 C9 120.9(3) . . ?
O4 C9 C8 128.8(3) . . ?
O4 C9 C10 113.0(3) . . ?
C8 C9 C10 118.2(3) . . ?
F10 C10 F11 107.3(3) . . ?
F10 C10 F12 107.6(3) . . ?
F11 C10 F12 107.1(3) . . ?
F10 C10 C9 110.4(3) . . ?
F11 C10 C9 110.6(3) . . ?
F12 C10 C9 113.6(3) . . ?
C9 O4 Cu2 124.4(2) . . ?
N1 O01 Cu1 122.90(18) . . ?
O01 N1 C07 124.0(2) . . ?
O01 N1 C01 121.1(2) . . ?
C07 N1 C01 112.5(2) . . ?
N1 C01 C03 106.2(3) . . ?
N1 C01 C02 111.2(2) . . ?
C03 C01 C02 110.4(3) . . ?
N1 C01 C04 100.0(2) . . ?
C03 C01 C04 114.4(3) . . ?
C02 C01 C04 113.9(3) . . ?
N2 C04 C05 109.3(3) . . ?
N2 C04 C06 106.3(3) . . ?
C05 C04 C06 111.0(3) . . ?
N2 C04 C01 99.6(2) . . ?
C05 C04 C01 115.1(3) . . ?
C06 C04 C01 114.3(3) . . ?
O02 N2 C07 125.0(3) . . ?
O02 N2 C04 122.7(2) . . ?
C07 N2 C04 111.8(2) . . ?
N1 C07 N2 107.4(3) . . ?
N1 C07 C08 127.4(3) . . ?
N2 C07 C08 125.1(3) . . ?
C010 C08 C09 104.3(3) . . ?
C010 C08 C07 126.8(3) . . ?
C09 C08 C07 128.8(3) . . ?
N3 C09 C08 111.7(3) . . ?
C09 N3 N4 105.0(2) . . ?
C09 N3 Cu2 126.12(18) . . ?
N4 N3 Cu2 128.71(18) . . ?
C010 N4 N3 112.1(2) . . ?
C010 N4 C041 128.7(2) . . ?
N3 N4 C041 119.2(2) . . ?
N4 C041 C042 113.9(2) . . ?
C041 C042 C043 110.2(3) . . ?
C044 C043 C042 113.5(3) . . ?
N4 C010 C08 106.9(2) . . ?
C5S C1S C4S 57(3) 2_666 2_666 ?
C5S C1S C2S 15(3) 2_666 . ?
C4S C1S C2S 53.0(9) 2_666 . ?
C5S C2S C1S 10(2) 2_666 . ?
C5S C2S C3S 125.9(17) 2_666 . ?
C1S C2S C3S 122.5(13) . . ?
C5S C2S C4S 74.3(15) 2_666 2_666 ?
C1S C2S C4S 72.4(13) . 2_666 ?
C3S C2S C4S 51.7(7) . 2_666 ?
C4S C3S C4S 179.997(4) . 2_666 ?
C4S C3S C2S 59.8(8) . 2_666 ?
C4S C3S C2S 120.2(8) 2_666 2_666 ?
C4S C3S C2S 120.2(8) . . ?
C4S C3S C2S 59.8(8) 2_666 . ?
C2S C3S C2S 180.000(1) 2_666 . ?
C1S C4S C3S 121.5(12) 2_666 . ?
C1S C4S C5S 20.2(14) 2_666 . ?
C3S C4S C5S 104.1(14) . . ?
C1S C4S C2S 54.5(9) 2_666 2_666 ?
C3S C4S C2S 68.5(8) . 2_666 ?
C5S C4S C2S 35.7(12) . 2_666 ?
C1S C5S C2S 155(5) 2_666 2_666 ?
C1S C5S C4S 103(4) 2_666 . ?
C2S C5S C4S 70.0(15) 2_666 . ?
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 1.969(2) 2_665 ?
Cu1 O2 1.969(2) . ?
Cu1 O01 2.016(2) 2_665 ?
Cu1 O01 2.016(2) . ?
Cu1 O1 2.317(2) . ?
Cu1 O1 2.318(2) 2_665 ?
O1 C2 1.237(4) . ?
C1 F1 1.290(5) . ?
C1 F3 1.300(5) . ?
C1 F2 1.325(5) . ?
C1 C2 1.542(5) . ?
C2 C3 1.416(5) . ?
C3 C4 1.381(5) . ?
C4 O2 1.268(4) . ?
C4 C5 1.539(5) . ?
C5 F4 1.317(4) . ?
C5 F5 1.318(5) . ?
C5 F6 1.334(4) . ?
Cu2 O4 1.956(2) 2_776 ?
Cu2 O4 1.956(2) . ?
Cu2 O3 1.974(2) . ?
Cu2 O3 1.974(2) 2_776 ?
Cu2 N3 2.468(3) 2_776 ?
Cu2 N3 2.468(3) . ?
O3 C7 1.264(4) . ?
C6 F8 1.330(4) . ?
C6 F9 1.333(4) . ?
C6 F7 1.337(5) . ?
C6 C7 1.538(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.404(5) . ?
C9 O4 1.257(4) . ?
C9 C10 1.543(4) . ?
C10 F10 1.334(4) . ?
C10 F11 1.333(4) . ?
C10 F12 1.334(4) . ?
O01 N1 1.315(3) . ?
N1 C07 1.343(4) . ?
N1 C01 1.502(4) . ?
C01 C03 1.526(5) . ?
C01 C02 1.536(4) . ?
C01 C04 1.562(4) . ?
C04 N2 1.518(4) . ?
C04 C05 1.526(4) . ?
C04 C06 1.530(5) . ?
N2 O02 1.278(3) . ?
N2 C07 1.375(4) . ?
C07 C08 1.430(4) . ?
C08 C010 1.398(4) . ?
C08 C09 1.418(4) . ?
C09 N3 1.321(4) . ?
N3 N4 1.377(3) . ?
N4 C010 1.343(4) . ?
N4 C041 1.482(4) . ?
C041 C042 1.506(4) . ?
C042 C043 1.535(4) . ?
C043 C044 1.525(5) . ?
C1S C5S 0.64(4) 2_666 ?
C1S C4S 1.81(3) 2_666 ?
C1S C2S 1.543(16) . ?
C2S C5S 0.94(3) 2_666 ?
C2S C3S 1.630(12) . ?
C2S C4S 1.51(2) 2_666 ?
C3S C4S 1.374(14) . ?
C3S C4S 1.374(14) 2_666 ?
C3S C2S 1.630(12) 2_666 ?
C4S C1S 1.81(3) 2_666 ?
C4S C5S 1.551(17) . ?
C4S C2S 1.51(2) 2_666 ?
C5S C1S 0.64(4) 2_666 ?
C5S C2S 0.94(3) 2_666 ?
