#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306249.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_4306249
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                98.705(3)
_cell_angle_beta                 112.082(3)
_cell_angle_gamma                97.176(3)
_cell_formula_units_Z            2
_cell_length_a                   10.577(2)
_cell_length_b                   13.217(3)
_cell_length_c                   13.584(3)
_cell_measurement_reflns_used    6734
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.38
_cell_volume                     1704.8(6)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0399
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16743
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             806
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.292
_refine_ls_shift/su_mean         0.016
_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          0.1550
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                5707
_reflns_number_total             6946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_49.cif
_cod_data_source_block           alphaPent170
_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               4306249
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 0.03001(15) Uani 1 2 d S . .
O1 O 0.3817(2) 0.58456(16) 0.05463(17) 0.0419(5) Uani 1 1 d . . .
C1 C 0.2370(4) 0.6259(3) 0.1404(3) 0.0525(8) Uani 1 1 d . . .
F1 F 0.3290(4) 0.6666(4) 0.2345(3) 0.1573(19) Uani 1 1 d . . .
F2 F 0.2150(4) 0.7057(2) 0.0932(3) 0.1263(13) Uani 1 1 d . . .
F3 F 0.1203(4) 0.5926(2) 0.1466(4) 0.1291(15) Uani 1 1 d . . .
C2 C 0.2859(3) 0.5453(2) 0.0781(2) 0.0399(7) Uani 1 1 d . . .
C3 C 0.2225(3) 0.4413(2) 0.0556(3) 0.0439(7) Uani 1 1 d . . .
H3A H 0.1489 0.4232 0.0776 0.053 Uiso 1 1 calc R . .
C4 C 0.2639(3) 0.3629(2) 0.0019(2) 0.0396(7) Uani 1 1 d . . .
C5 C 0.1869(4) 0.2503(3) -0.0211(3) 0.0509(8) Uani 1 1 d . . .
F4 F 0.2736(3) 0.19120(19) 0.0227(3) 0.0951(9) Uani 1 1 d . . .
F5 F 0.1283(3) 0.21044(19) -0.1271(2) 0.0925(9) Uani 1 1 d . . .
F6 F 0.0872(3) 0.24021(17) 0.0153(2) 0.0762(7) Uani 1 1 d . . .
O2 O 0.3595(2) 0.37124(16) -0.03172(16) 0.0420(5) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 0.5000 0.03482(16) Uani 1 2 d S . .
O3 O 0.9916(2) 1.05140(14) 0.36865(17) 0.0381(5) Uani 1 1 d . . .
C6 C 1.0276(4) 1.0672(3) 0.2107(3) 0.0556(9) Uani 1 1 d . . .
F7 F 1.1087(3) 1.16011(19) 0.2320(2) 0.0911(8) Uani 1 1 d . . .
F8 F 0.8999(3) 1.0822(3) 0.1697(2) 0.0942(9) Uani 1 1 d . . .
F9 F 1.0472(3) 1.00558(19) 0.13368(18) 0.0805(8) Uani 1 1 d . . .
C7 C 1.0609(3) 1.0254(2) 0.3150(2) 0.0396(7) Uani 1 1 d . . .
C8 C 1.1651(3) 0.9667(2) 0.3400(3) 0.0444(7) Uani 1 1 d . . .
H8A H 1.2085 0.9524 0.2910 0.053 Uiso 1 1 calc R . .
C9 C 1.2070(3) 0.9286(2) 0.4346(2) 0.0362(6) Uani 1 1 d . . .
C10 C 1.3239(3) 0.8666(2) 0.4584(3) 0.0438(7) Uani 1 1 d . . .
F10 F 1.4198(2) 0.9016(2) 0.5571(2) 0.0864(8) Uani 1 1 d . . .
F11 F 1.2749(2) 0.76815(16) 0.4502(2) 0.0732(7) Uani 1 1 d . . .
F12 F 1.3874(3) 0.8694(2) 0.3903(2) 0.0763(7) Uani 1 1 d . . .
O4 O 1.1588(2) 0.93656(14) 0.50707(16) 0.0359(4) Uani 1 1 d . . .
O01 O 0.5819(2) 0.47965(16) 0.17020(19) 0.0448(5) Uani 1 1 d . . .
N1 N 0.7089(3) 0.47015(18) 0.2246(2) 0.0407(6) Uani 1 1 d . . .
C01 C 0.7454(3) 0.3662(2) 0.2424(3) 0.0441(7) Uani 1 1 d . . .
C02 C 0.6739(4) 0.2833(2) 0.1374(3) 0.0521(8) Uani 1 1 d . . .
H02A H 0.5727 0.2749 0.1132 0.078 Uiso 1 1 calc R . .
H02B H 0.7013 0.2167 0.1502 0.078 Uiso 1 1 calc R . .
H02C H 0.7015 0.3048 0.0813 0.078 Uiso 1 1 calc R . .
C03 C 0.6936(4) 0.3389(3) 0.3283(3) 0.0632(10) Uani 1 1 d . . .
H03A H 0.5916 0.3253 0.2974 0.095 Uiso 1 1 calc R . .
H03B H 0.7299 0.3975 0.3915 0.095 Uiso 1 1 calc R . .
H03C H 0.7261 0.2766 0.3509 0.095 Uiso 1 1 calc R . .
C04 C 0.9065(3) 0.3956(2) 0.2854(3) 0.0418(7) Uani 1 1 d . . .
C05 C 0.9867(4) 0.3421(3) 0.3749(3) 0.0596(10) Uani 1 1 d . . .
H05A H 1.0869 0.3638 0.3952 0.089 Uiso 1 1 calc R . .
H05B H 0.9593 0.2661 0.3482 0.089 Uiso 1 1 calc R . .
H05C H 0.9655 0.3619 0.4386 0.089 Uiso 1 1 calc R . .
C06 C 0.9614(4) 0.3868(3) 0.1960(3) 0.0480(8) Uani 1 1 d . . .
H06A H 1.0634 0.4008 0.2290 0.072 Uiso 1 1 calc R . .
H06B H 0.9295 0.4377 0.1514 0.072 Uiso 1 1 calc R . .
H06C H 0.9266 0.3162 0.1502 0.072 Uiso 1 1 calc R . .
N2 N 0.9306(3) 0.51062(18) 0.3320(2) 0.0390(6) Uani 1 1 d . . .
O02 O 1.0511(2) 0.56452(17) 0.39412(19) 0.0486(5) Uani 1 1 d . . .
C07 C 0.8141(3) 0.5499(2) 0.2880(2) 0.0359(6) Uani 1 1 d . . .
C08 C 0.8047(3) 0.6576(2) 0.3086(2) 0.0345(6) Uani 1 1 d . . .
C09 C 0.9090(3) 0.7436(2) 0.3766(2) 0.0353(6) Uani 1 1 d . . .
H09A H 1.0029 0.7396 0.4170 0.042 Uiso 1 1 calc R . .
N3 N 0.8598(2) 0.83150(18) 0.3775(2) 0.0375(5) Uani 1 1 d . . .
N4 N 0.7230(2) 0.80226(18) 0.30931(19) 0.0377(6) Uani 1 1 d . . .
C041 C 0.6344(3) 0.8794(3) 0.2854(3) 0.0484(8) Uani 1 1 d . . .
H04A H 0.5470 0.8541 0.2928 0.058 Uiso 1 1 calc R . .
H04B H 0.6821 0.9453 0.3404 0.058 Uiso 1 1 calc R . .
C042 C 0.5998(7) 0.9015(5) 0.1781(4) 0.117(2) Uani 1 1 d . . .
H04C H 0.5387 0.8387 0.1230 0.140 Uiso 1 1 calc R . .
H04D H 0.6863 0.9160 0.1660 0.140 Uiso 1 1 calc R . .
C043 C 0.5254(8) 0.9956(5) 0.1610(5) 0.119(2) Uani 1 1 d . . .
H04E H 0.5636 1.0494 0.2295 0.142 Uiso 1 1 calc R . .
H04F H 0.5423 1.0271 0.1043 0.142 Uiso 1 1 calc R . .
C044 C 0.3843(8) 0.9627(5) 0.1297(8) 0.160(4) Uani 1 1 d . . .
H04G H 0.3402 1.0235 0.1303 0.239 Uiso 1 1 calc R . .
H04H H 0.3686 0.9224 0.1804 0.239 Uiso 1 1 calc R . .
H04I H 0.3441 0.9186 0.0562 0.239 Uiso 1 1 calc R . .
C010 C 0.6860(3) 0.6995(2) 0.2666(3) 0.0403(7) Uani 1 1 d . . .
H01A H 0.5959 0.6622 0.2171 0.048 Uiso 1 1 calc R . .
C1S C 0.396(5) 0.313(3) 0.502(2) 0.22(2) Uani 0.50 1 d PD . 1
H1SA H 0.3041 0.2691 0.4619 0.334 Uiso 0.50 1 d PR . 1
H1SB H 0.4642 0.2806 0.4856 0.334 Uiso 0.50 1 d PR . 1
H1SC H 0.4131 0.3215 0.5763 0.334 Uiso 0.50 1 d PR . 1
C2S C 0.413(3) 0.3929(17) 0.434(3) 0.37(4) Uani 0.50 1 d PD . 1
H2SA H 0.3187 0.4026 0.4100 0.438 Uiso 0.50 1 d PR . 1
H2SB H 0.4362 0.3729 0.3732 0.438 Uiso 0.50 1 d PR . 1
C3S C 0.5000 0.5000 0.5000 0.267(18) Uani 1 2 d SD . 1
H3SA H 0.5804 0.4784 0.5472 0.321 Uiso 0.50 1 d PR . 1
H3SB H 0.4575 0.5336 0.5437 0.321 Uiso 0.50 1 d PR . 1
C4S C 0.543(5) 0.5780(19) 0.441(2) 0.40(4) Uani 0.50 1 d PD . 1
H4SA H 0.4615 0.5903 0.3855 0.480 Uiso 0.50 1 d PR . 1
H4SB H 0.5995 0.5493 0.4082 0.480 Uiso 0.50 1 d PR . 1
C5S C 0.602(4) 0.672(2) 0.537(3) 0.21(2) Uani 0.50 1 d PD . 1
H5SA H 0.6041 0.7287 0.4982 0.308 Uiso 0.50 1 d PR . 1
H5SB H 0.6008 0.6997 0.6055 0.308 Uiso 0.50 1 d PR . 1
H5SC H 0.6825 0.6435 0.5451 0.308 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 O1 90.78(8) 2_665 . ?
O2 Cu1 O1 89.22(8) . . ?
O2 Cu1 O1 89.22(8) 2_665 2_665 ?
O2 Cu1 O1 90.78(8) . 2_665 ?
O1 Cu1 O1 180.0 . 2_665 ?
O2 Cu1 O01 94.13(8) 2_665 . ?
O2 Cu1 O01 85.86(8) . . ?
O1 Cu1 O01 81.69(8) . . ?
O1 Cu1 O01 98.31(8) 2_665 . ?
O2 Cu1 O01 85.87(8) 2_665 2_665 ?
O2 Cu1 O01 94.13(8) . 2_665 ?
O1 Cu1 O01 98.31(8) . 2_665 ?
O1 Cu1 O01 81.69(8) 2_665 2_665 ?
O01 Cu1 O01 180.0 . 2_665 ?
C2 O1 Cu1 123.9(2) . . ?
F1 C1 F3 109.7(4) . . ?
F1 C1 F2 103.8(4) . . ?
F3 C1 F2 104.5(3) . . ?
F1 C1 C2 112.1(3) . . ?
F3 C1 C2 114.9(3) . . ?
F2 C1 C2 111.0(3) . . ?
O1 C2 C3 128.8(3) . . ?
O1 C2 C1 113.0(3) . . ?
C3 C2 C1 118.2(3) . . ?
C4 C3 C2 121.7(3) . . ?
O2 C4 C3 128.3(3) . . ?
O2 C4 C5 113.4(3) . . ?
C3 C4 C5 118.3(3) . . ?
F4 C5 F5 106.8(3) . . ?
F4 C5 F6 107.4(3) . . ?
F5 C5 F6 107.0(3) . . ?
F4 C5 C4 110.7(3) . . ?
F5 C5 C4 110.5(3) . . ?
F6 C5 C4 114.1(3) . . ?
C4 O2 Cu1 125.77(19) . . ?
O4 Cu2 O4 179.999(1) 2_776 . ?
O4 Cu2 O3 87.78(8) 2_776 . ?
O4 Cu2 O3 92.22(8) . . ?
O4 Cu2 O3 92.22(8) 2_776 2_776 ?
O4 Cu2 O3 87.78(8) . 2_776 ?
O3 Cu2 O3 180.00(10) . 2_776 ?
O4 Cu2 N3 95.40(8) 2_776 . ?
O4 Cu2 N3 84.60(8) . . ?
O3 Cu2 N3 87.56(8) . . ?
O3 Cu2 N3 92.44(8) 2_776 . ?
O4 Cu2 N3 84.60(8) 2_776 2_776 ?
O4 Cu2 N3 95.40(8) . 2_776 ?
O3 Cu2 N3 92.44(8) . 2_776 ?
O3 Cu2 N3 87.56(8) 2_776 2_776 ?
N3 Cu2 N3 180.0 . 2_776 ?
C7 O3 Cu2 123.9(2) . . ?
F8 C6 F9 107.7(3) . . ?
F8 C6 F7 105.7(3) . . ?
F9 C6 F7 107.4(3) . . ?
F8 C6 C7 112.7(3) . . ?
F9 C6 C7 113.0(3) . . ?
F7 C6 C7 109.9(3) . . ?
O3 C7 C8 128.3(3) . . ?
O3 C7 C6 114.6(3) . . ?
C8 C7 C6 117.1(3) . . ?
C9 C8 C7 121.7(3) . . ?
O4 C9 C8 128.2(3) . . ?
O4 C9 C10 112.6(3) . . ?
C8 C9 C10 119.2(3) . . ?
F10 C10 F11 107.2(3) . . ?
F10 C10 F12 107.1(3) . . ?
F11 C10 F12 107.1(3) . . ?
F10 C10 C9 111.7(2) . . ?
F11 C10 C9 110.5(2) . . ?
F12 C10 C9 112.9(3) . . ?
C9 O4 Cu2 124.8(2) . . ?
N1 O01 Cu1 124.49(18) . . ?
O01 N1 C07 124.7(2) . . ?
O01 N1 C01 122.0(2) . . ?
C07 N1 C01 112.0(2) . . ?
N1 C01 C02 110.8(3) . . ?
N1 C01 C03 105.8(3) . . ?
C02 C01 C03 110.3(3) . . ?
N1 C01 C04 100.0(2) . . ?
C02 C01 C04 115.5(3) . . ?
C03 C01 C04 113.6(3) . . ?
N2 C04 C06 106.1(2) . . ?
N2 C04 C05 109.3(3) . . ?
C06 C04 C05 110.7(3) . . ?
N2 C04 C01 100.5(2) . . ?
C06 C04 C01 114.0(3) . . ?
C05 C04 C01 115.4(3) . . ?
O02 N2 C07 125.4(2) . . ?
O02 N2 C04 122.4(2) . . ?
C07 N2 C04 111.6(2) . . ?
N1 C07 N2 108.2(2) . . ?
N1 C07 C08 126.0(3) . . ?
N2 C07 C08 125.7(3) . . ?
C010 C08 C09 104.5(2) . . ?
C010 C08 C07 126.8(3) . . ?
C09 C08 C07 128.7(3) . . ?
N3 C09 C08 111.4(3) . . ?
C09 N3 N4 105.0(2) . . ?
C09 N3 Cu2 122.82(19) . . ?
N4 N3 Cu2 131.85(17) . . ?
C010 N4 N3 112.2(2) . . ?
C010 N4 C041 126.7(3) . . ?
N3 N4 C041 121.0(2) . . ?
C042 C041 N4 114.5(3) . . ?
C041 C042 C043 113.5(4) . . ?
C044 C043 C042 109.9(7) . . ?
N4 C010 C08 106.9(3) . . ?
C5S C1S C4S 85(6) 2_666 2_666 ?
C5S C1S C2S 23(4) 2_666 . ?
C4S C1S C2S 62(2) 2_666 . ?
C5S C2S C3S 127(3) 2_666 . ?
C5S C2S C1S 13(2) 2_666 . ?
C3S C2S C1S 115(3) . . ?
C5S C2S C4S 70(2) 2_666 2_666 ?
C3S C2S C4S 59.3(13) . 2_666 ?
C1S C2S C4S 57(3) . 2_666 ?
C4S C3S C4S 179.997(9) . 2_666 ?
C4S C3S C2S 61.0(16) . 2_666 ?
C4S C3S C2S 119.0(16) 2_666 2_666 ?
C4S C3S C2S 119.0(16) . . ?
C4S C3S C2S 61.0(16) 2_666 . ?
C2S C3S C2S 179.999(4) 2_666 . ?
C1S C4S C3S 120.1(18) 2_666 . ?
C1S C4S C5S 22.7(19) 2_666 . ?
C3S C4S C5S 97(2) . . ?
C1S C4S C2S 61.2(15) 2_666 2_666 ?
C3S C4S C2S 59.7(11) . 2_666 ?
C5S C4S C2S 38.7(19) . 2_666 ?
C1S C5S C2S 143(6) 2_666 2_666 ?
C1S C5S C4S 73(6) 2_666 . ?
C2S C5S C4S 71(2) 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 1.989(2) 2_665 ?
Cu1 O2 1.989(2) . ?
Cu1 O1 2.040(2) . ?
Cu1 O1 2.040(2) 2_665 ?
Cu1 O01 2.215(2) . ?
Cu1 O01 2.216(2) 2_665 ?
O1 C2 1.249(4) . ?
C1 F1 1.263(4) . ?
C1 F3 1.296(4) . ?
C1 F2 1.316(5) . ?
C1 C2 1.520(5) . ?
C2 C3 1.386(4) . ?
C3 C4 1.387(4) . ?
C4 O2 1.256(4) . ?
C4 C5 1.529(4) . ?
C5 F4 1.309(4) . ?
C5 F5 1.323(4) . ?
C5 F6 1.324(4) . ?
Cu2 O4 1.9462(18) 2_776 ?
Cu2 O4 1.9463(18) . ?
Cu2 O3 1.979(2) . ?
Cu2 O3 1.979(2) 2_776 ?
Cu2 N3 2.475(2) . ?
Cu2 N3 2.475(2) 2_776 ?
O3 C7 1.256(3) . ?
C6 F8 1.306(4) . ?
C6 F9 1.322(4) . ?
C6 F7 1.330(4) . ?
C6 C7 1.531(5) . ?
C7 C8 1.394(4) . ?
C8 C9 1.387(4) . ?
C9 O4 1.265(3) . ?
C9 C10 1.529(4) . ?
C10 F10 1.309(4) . ?
C10 F11 1.311(4) . ?
C10 F12 1.335(4) . ?
O01 N1 1.300(3) . ?
N1 C07 1.343(4) . ?
N1 C01 1.503(4) . ?
C01 C02 1.522(4) . ?
C01 C03 1.533(5) . ?
C01 C04 1.554(5) . ?
C04 N2 1.506(4) . ?
C04 C06 1.527(4) . ?
C04 C05 1.527(4) . ?
N2 O02 1.276(3) . ?
N2 C07 1.358(4) . ?
C07 C08 1.432(4) . ?
C08 C010 1.392(4) . ?
C08 C09 1.402(4) . ?
C09 N3 1.332(3) . ?
N3 N4 1.358(3) . ?
N4 C010 1.339(4) . ?
N4 C041 1.460(4) . ?
C041 C042 1.448(6) . ?
C042 C043 1.553(7) . ?
C043 C044 1.379(9) . ?
C1S C5S 0.59(5) 2_666 ?
C1S C4S 1.46(6) 2_666 ?
C1S C2S 1.53(2) . ?
C2S C5S 1.02(5) 2_666 ?
C2S C3S 1.52(2) . ?
C2S C4S 1.54(4) 2_666 ?
C3S C4S 1.516(19) . ?
C3S C4S 1.516(19) 2_666 ?
C3S C2S 1.52(2) 2_666 ?
C4S C1S 1.46(6) 2_666 ?
C4S C5S 1.525(19) . ?
C4S C2S 1.54(4) 2_666 ?
C5S C1S 0.59(5) 2_666 ?
C5S C2S 1.02(5) 2_666 ?
