#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306232.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_4306232
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            'C27 H32 Cu F12 N4 O6'
_chemical_formula_weight         800.11
_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)) hexane 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                98.5640(10)
_cell_angle_beta                 111.925(2)
_cell_angle_gamma                97.300(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6942(10)
_cell_length_b                   13.2637(12)
_cell_length_c                   13.5202(12)
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.36
_cell_volume                     1724.0(3)
_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      186(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7434
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0014(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.764
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1066P)²+2.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4420
_reflns_number_total             4910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_32.cif
_cod_data_source_block           hex186
_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               4306232
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 0.03310(19) Uani 1 2 d S . .
O1 O 0.3646(2) 0.37173(16) 0.47062(17) 0.0424(5) Uani 1 1 d . . .
C1 C 0.1925(4) 0.2517(3) 0.4796(4) 0.0577(10) Uani 1 1 d . . .
F1 F 0.0877(15) 0.2473(15) 0.5068(18) 0.083(5) Uani 0.50 1 d P . .
F2 F 0.1542(18) 0.2069(11) 0.3824(10) 0.120(6) Uani 0.50 1 d P . .
F3 F 0.282(2) 0.1975(15) 0.542(2) 0.136(8) Uani 0.50 1 d P . .
F1A F 0.105(2) 0.2357(16) 0.5246(17) 0.093(6) Uani 0.50 1 d P . .
F2A F 0.1280(15) 0.2143(11) 0.3728(9) 0.095(5) Uani 0.50 1 d P . .
F3A F 0.2743(13) 0.1911(11) 0.5147(17) 0.081(4) Uani 0.50 1 d P . .
C2 C 0.2694(3) 0.3639(2) 0.5033(3) 0.0421(7) Uani 1 1 d . . .
C3 C 0.2285(4) 0.4415(3) 0.5557(3) 0.0497(8) Uani 1 1 d . . .
H3A H 0.161(4) 0.424(3) 0.571(3) 0.059(11) Uiso 1 1 d . . .
C4 C 0.2900(3) 0.5450(3) 0.5786(3) 0.0431(8) Uani 1 1 d . . .
C5 C 0.2392(4) 0.6258(3) 0.6386(4) 0.0622(10) Uani 1 1 d . . .
F4 F 0.1988(15) 0.6965(11) 0.5805(11) 0.111(6) Uani 0.50 1 d P . .
F5 F 0.1509(16) 0.5921(10) 0.6743(13) 0.120(6) Uani 0.50 1 d P . .
F6 F 0.3446(12) 0.6823(10) 0.7297(12) 0.101(4) Uani 0.50 1 d P . .
F4A F 0.2951(18) 0.6345(14) 0.7379(11) 0.153(7) Uani 0.50 1 d P . .
F5A F 0.1050(12) 0.5938(11) 0.6141(10) 0.096(4) Uani 0.50 1 d P . .
F6A F 0.2449(16) 0.7107(9) 0.6109(14) 0.125(7) Uani 0.50 1 d P . .
O2 O 0.3863(2) 0.58360(17) 0.55576(18) 0.0437(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0384(2) Uani 1 2 d S . .
O3 O 0.0149(2) -0.05033(15) 0.13399(18) 0.0420(5) Uani 1 1 d . . .
C6 C -0.0105(5) -0.0620(3) 0.2965(3) 0.0588(10) Uani 1 1 d . . .
F7 F -0.0298(4) -0.0031(2) 0.3736(2) 0.0956(9) Uani 1 1 d . . .
F8 F -0.0795(4) -0.1558(2) 0.2802(2) 0.1153(12) Uani 1 1 d . . .
F9 F 0.1178(4) -0.0716(4) 0.3356(3) 0.1315(15) Uani 1 1 d . . .
C7 C -0.0494(3) -0.0233(2) 0.1907(3) 0.0422(7) Uani 1 1 d . . .
C8 C -0.1518(4) 0.0343(3) 0.1669(3) 0.0497(9) Uani 1 1 d . . .
H8A H -0.187(4) 0.044(3) 0.208(3) 0.058(12) Uiso 1 1 d . . .
C9 C -0.1984(3) 0.0708(2) 0.0724(3) 0.0393(7) Uani 1 1 d . . .
C10 C -0.3143(4) 0.1310(3) 0.0509(3) 0.0499(9) Uani 1 1 d . . .
F10 F -0.405(2) 0.1034(18) -0.0493(12) 0.086(5) Uani 0.50 1 d P . .
F11 F -0.263(3) 0.2304(18) 0.068(2) 0.086(6) Uani 0.50 1 d P . .
F12 F -0.3770(17) 0.119(2) 0.1182(16) 0.082(6) Uani 0.50 1 d P . .
F10A F -0.366(2) 0.143(2) 0.1247(13) 0.078(5) Uani 0.50 1 d P . .
F11A F -0.421(2) 0.084(2) -0.0396(16) 0.114(7) Uani 0.50 1 d P . .
F12A F -0.277(3) 0.2253(18) 0.041(2) 0.076(6) Uani 0.50 1 d P . .
O4 O -0.1558(2) 0.06175(15) -0.00275(17) 0.0397(5) Uani 1 1 d . . .
O01 O 0.4144(2) 0.51894(16) 0.32522(19) 0.0469(6) Uani 1 1 d . . .
N1 N 0.2885(3) 0.52740(19) 0.2719(2) 0.0418(6) Uani 1 1 d . . .
C01 C 0.2506(4) 0.6308(2) 0.2544(3) 0.0468(8) Uani 1 1 d . . .
C011 C 0.3227(5) 0.7128(3) 0.3594(3) 0.0565(10) Uani 1 1 d . . .
H01A H 0.301(4) 0.688(3) 0.418(4) 0.073(12) Uiso 1 1 d . . .
H01B H 0.302(4) 0.774(3) 0.349(3) 0.053(10) Uiso 1 1 d . . .
H01C H 0.422(5) 0.726(3) 0.384(3) 0.069(12) Uiso 1 1 d . . .
C012 C 0.2984(6) 0.6577(4) 0.1670(4) 0.0635(10) Uani 1 1 d . . .
H01D H 0.258(4) 0.609(4) 0.103(4) 0.071(13) Uiso 1 1 d . . .
H01E H 0.387(4) 0.659(3) 0.194(3) 0.045(10) Uiso 1 1 d . . .
H01F H 0.276(4) 0.723(4) 0.152(3) 0.065(12) Uiso 1 1 d . . .
C02 C 0.0928(4) 0.6005(2) 0.2140(3) 0.0445(8) Uani 1 1 d . . .
C021 C 0.0406(5) 0.6090(3) 0.3047(3) 0.0533(9) Uani 1 1 d . . .
H02A H 0.092(4) 0.576(3) 0.359(3) 0.053(10) Uiso 1 1 d . . .
H02B H -0.061(4) 0.583(3) 0.271(3) 0.052(10) Uiso 1 1 d . . .
H02C H 0.045(4) 0.673(4) 0.335(3) 0.061(11) Uiso 1 1 d . . .
C022 C 0.0106(5) 0.6525(3) 0.1247(3) 0.0600(10) Uani 1 1 d . . .
H02D H 0.039(4) 0.639(4) 0.060(4) 0.084(14) Uiso 1 1 d . . .
H02E H 0.030(4) 0.722(4) 0.150(3) 0.069(12) Uiso 1 1 d . . .
H02F H -0.098(5) 0.622(3) 0.105(3) 0.075(12) Uiso 1 1 d . . .
N2 N 0.0687(3) 0.4862(2) 0.1676(2) 0.0429(6) Uani 1 1 d . . .
O02 O -0.0495(2) 0.43236(18) 0.1075(2) 0.0528(6) Uani 1 1 d . . .
C03 C 0.1848(3) 0.4478(2) 0.2102(3) 0.0382(7) Uani 1 1 d . . .
C04 C 0.1945(3) 0.3405(2) 0.1900(2) 0.0369(7) Uani 1 1 d . . .
C05 C 0.0917(3) 0.2550(2) 0.1224(3) 0.0385(7) Uani 1 1 d . . .
H05A H -0.001(4) 0.253(2) 0.081(3) 0.040(8) Uiso 1 1 d . . .
N3 N 0.1395(3) 0.16769(19) 0.1214(2) 0.0399(6) Uani 1 1 d . . .
N4 N 0.2749(3) 0.19709(19) 0.1899(2) 0.0423(6) Uani 1 1 d . . .
C041 C 0.3637(4) 0.1204(3) 0.2119(3) 0.0560(9) Uani 1 1 d D . .
H04A H 0.3121 0.0536 0.1647 0.067 Uiso 1 1 calc R . .
H04B H 0.4408 0.1408 0.1929 0.067 Uiso 1 1 calc R . .
C042 C 0.4161(8) 0.1080(5) 0.3227(5) 0.133(3) Uani 1 1 d D . .
H04C H 0.3418 0.1020 0.3475 0.160 Uiso 1 1 calc R . .
H04D H 0.4846 0.1693 0.3686 0.160 Uiso 1 1 calc R . .
C043 C 0.4833(11) 0.0077(8) 0.3347(7) 0.173(4) Uani 1 1 d D . .
H04E H 0.4602 -0.0276 0.3853 0.207 Uiso 1 1 calc R . .
H04F H 0.4494 -0.0404 0.2646 0.207 Uiso 1 1 calc R . .
C044 C 0.6175(12) 0.0394(7) 0.3714(12) 0.209(6) Uani 1 1 d D . .
H04G H 0.6616 -0.0191 0.3824 0.314 Uiso 1 1 calc R . .
H04H H 0.6494 0.0889 0.4394 0.314 Uiso 1 1 calc R . .
H04I H 0.6394 0.0715 0.3192 0.314 Uiso 1 1 calc R . .
C06 C 0.3112(3) 0.2985(2) 0.2313(3) 0.0422(7) Uani 1 1 d . . .
H06A H 0.401(4) 0.328(3) 0.277(3) 0.044(9) Uiso 1 1 d . . .
C1A C 0.6416(8) 0.7334(6) 0.0293(7) 0.130(2) Uani 1 1 d D . .
H1AA H 0.6073 0.7764 -0.0220 0.195 Uiso 1 1 calc R . .
H1AB H 0.7325 0.7259 0.0363 0.195 Uiso 1 1 calc R . .
H1AC H 0.6446 0.7651 0.0990 0.195 Uiso 1 1 calc R . .
C2A C 0.5524(15) 0.6328(10) -0.0088(15) 0.271(8) Uani 1 1 d D . .
H2AA H 0.4626 0.6487 -0.0203 0.325 Uiso 1 1 calc R . .
H2AB H 0.5496 0.6100 -0.0813 0.325 Uiso 1 1 calc R . .
C3A C 0.5496(9) 0.5492(6) 0.0267(10) 0.183(4) Uani 1 1 d D . .
H3AA H 0.5464 0.5686 0.0977 0.219 Uiso 1 1 calc R . .
H3AB H 0.6392 0.5318 0.0405 0.219 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 180.00(8) . 2_666 ?
O1 Cu1 O2 90.00(9) . 2_666 ?
O1 Cu1 O2 90.00(9) 2_666 2_666 ?
O1 Cu1 O2 90.00(9) . . ?
O1 Cu1 O2 90.00(9) 2_666 . ?
O2 Cu1 O2 179.998(1) 2_666 . ?
O1 Cu1 O01 94.02(8) . . ?
O1 Cu1 O01 85.98(8) 2_666 . ?
O2 Cu1 O01 81.46(8) 2_666 . ?
O2 Cu1 O01 98.54(8) . . ?
O1 Cu1 O01 85.99(8) . 2_666 ?
O1 Cu1 O01 94.02(8) 2_666 2_666 ?
O2 Cu1 O01 98.54(8) 2_666 2_666 ?
O2 Cu1 O01 81.46(8) . 2_666 ?
O01 Cu1 O01 180.0 . 2_666 ?
C2 O1 Cu1 125.4(2) . . ?
F2 C1 F3A 93.4(13) . . ?
F2 C1 F1 109.8(12) . . ?
F3A C1 F1 116.5(13) . . ?
F2 C1 F1A 116.4(11) . . ?
F3A C1 F1A 103.1(13) . . ?
F1 C1 F1A 14(2) . . ?
F2 C1 F2A 12.7(14) . . ?
F3A C1 F2A 105.4(12) . . ?
F1 C1 F2A 100.0(12) . . ?
F1A C1 F2A 108.6(12) . . ?
F2 C1 F3 107.0(13) . . ?
F3A C1 F3 13.9(17) . . ?
F1 C1 F3 107.9(13) . . ?
F1A C1 F3 94.0(14) . . ?
F2A C1 F3 118.7(12) . . ?
F2 C1 C2 112.5(7) . . ?
F3A C1 C2 111.8(7) . . ?
F1 C1 C2 111.6(9) . . ?
F1A C1 C2 116.5(9) . . ?
F2A C1 C2 110.7(7) . . ?
F3 C1 C2 107.8(9) . . ?
O1 C2 C3 128.3(3) . . ?
O1 C2 C1 113.2(3) . . ?
C3 C2 C1 118.5(3) . . ?
C2 C3 C4 122.5(3) . . ?
O2 C4 C3 127.8(3) . . ?
O2 C4 C5 113.2(3) . . ?
C3 C4 C5 119.0(3) . . ?
F4A C5 F6A 112.8(12) . . ?
F4A C5 F5 70.3(10) . . ?
F6A C5 F5 122.7(10) . . ?
F4A C5 F4 130.3(10) . . ?
F6A C5 F4 22.2(11) . . ?
F5 C5 F4 111.6(11) . . ?
F4A C5 F5A 104.5(10) . . ?
F6A C5 F5A 103.7(10) . . ?
F5 C5 F5A 34.8(8) . . ?
F4 C5 F5A 85.1(10) . . ?
F4A C5 F6 36.7(11) . . ?
F6A C5 F6 81.5(10) . . ?
F5 C5 F6 103.1(9) . . ?
F4 C5 F6 103.0(9) . . ?
F5A C5 F6 132.8(7) . . ?
F4A C5 C4 111.2(7) . . ?
F6A C5 C4 114.1(8) . . ?
F5 C5 C4 117.1(6) . . ?
F4 C5 C4 110.7(7) . . ?
F5A C5 C4 109.8(6) . . ?
F6 C5 C4 110.2(7) . . ?
F5A F5 C5 77.3(16) . . ?
F5A F5 F4A 130(2) . . ?
C5 F5 F4A 53.4(8) . . ?
F4A F6 C5 63.6(14) . . ?
F4A F6 F6A 104.4(19) . . ?
C5 F6 F6A 46.4(7) . . ?
F6 F4A C5 80(2) . . ?
F6 F4A F5 129(3) . . ?
C5 F4A F5 56.3(7) . . ?
F5 F5A C5 68.0(15) . . ?
C5 F6A F6 52.1(7) . . ?
C4 O2 Cu1 124.3(2) . . ?
O4 Cu2 O4 180.0 2 . ?
O4 Cu2 O3 88.01(9) 2 . ?
O4 Cu2 O3 91.99(9) . . ?
O4 Cu2 O3 91.99(9) 2 2 ?
O4 Cu2 O3 88.01(9) . 2 ?
O3 Cu2 O3 180.0 . 2 ?
O4 Cu2 N3 84.68(8) 2 2 ?
O4 Cu2 N3 95.32(8) . 2 ?
O3 Cu2 N3 93.11(9) . 2 ?
O3 Cu2 N3 86.89(9) 2 2 ?
O4 Cu2 N3 95.32(8) 2 . ?
O4 Cu2 N3 84.68(8) . . ?
O3 Cu2 N3 86.89(9) . . ?
O3 Cu2 N3 93.11(9) 2 . ?
N3 Cu2 N3 180.0 2 . ?
O4 Cu2 C9 21.16(9) 2 2 ?
O4 Cu2 C9 158.84(9) . 2 ?
O3 Cu2 C9 108.90(9) . 2 ?
O3 Cu2 C9 71.10(9) 2 2 ?
N3 Cu2 C9 80.57(8) 2 2 ?
N3 Cu2 C9 99.43(8) . 2 ?
O4 Cu2 C9 158.84(9) 2 . ?
O4 Cu2 C9 21.16(9) . . ?
O3 Cu2 C9 71.10(9) . . ?
O3 Cu2 C9 108.90(9) 2 . ?
N3 Cu2 C9 99.43(8) 2 . ?
N3 Cu2 C9 80.57(8) . . ?
C9 Cu2 C9 180.0 2 . ?
O4 Cu2 C7 71.10(9) 2 2 ?
O4 Cu2 C7 108.89(9) . 2 ?
O3 Cu2 C7 158.73(9) . 2 ?
O3 Cu2 C7 21.27(9) 2 2 ?
N3 Cu2 C7 81.29(9) 2 2 ?
N3 Cu2 C7 98.71(9) . 2 ?
C9 Cu2 C7 50.04(9) 2 2 ?
C9 Cu2 C7 129.96(9) . 2 ?
O4 Cu2 C7 108.90(9) 2 . ?
O4 Cu2 C7 71.11(9) . . ?
O3 Cu2 C7 21.27(9) . . ?
O3 Cu2 C7 158.73(9) 2 . ?
N3 Cu2 C7 98.71(9) 2 . ?
N3 Cu2 C7 81.29(9) . . ?
C9 Cu2 C7 129.96(9) 2 . ?
C9 Cu2 C7 50.04(9) . . ?
C7 Cu2 C7 180.00(12) 2 . ?
O4 Cu2 C8 133.91(9) 2 . ?
O4 Cu2 C8 46.09(9) . . ?
O3 Cu2 C8 46.33(9) . . ?
O3 Cu2 C8 133.67(9) 2 . ?
N3 Cu2 C8 101.11(9) 2 . ?
N3 Cu2 C8 78.89(9) . . ?
C9 Cu2 C8 155.05(9) 2 . ?
C9 Cu2 C8 24.95(9) . . ?
C7 Cu2 C8 154.86(9) 2 . ?
C7 Cu2 C8 25.14(9) . . ?
O4 Cu2 C8 46.09(9) 2 2 ?
O4 Cu2 C8 133.91(9) . 2 ?
O3 Cu2 C8 133.67(9) . 2 ?
O3 Cu2 C8 46.33(9) 2 2 ?
N3 Cu2 C8 78.89(9) 2 2 ?
N3 Cu2 C8 101.11(9) . 2 ?
C9 Cu2 C8 24.95(9) 2 2 ?
C9 Cu2 C8 155.05(9) . 2 ?
C7 Cu2 C8 25.14(9) 2 2 ?
C7 Cu2 C8 154.86(9) . 2 ?
C8 Cu2 C8 180.0 . 2 ?
C7 O3 Cu2 123.7(2) . . ?
F9 C6 F7 107.3(4) . . ?
F9 C6 F8 104.1(4) . . ?
F7 C6 F8 107.8(3) . . ?
F9 C6 C7 112.0(3) . . ?
F7 C6 C7 114.1(3) . . ?
F8 C6 C7 111.0(3) . . ?
O3 C7 C8 127.8(3) . . ?
O3 C7 C6 114.7(3) . . ?
C8 C7 C6 117.5(3) . . ?
O3 C7 Cu2 35.07(14) . . ?
C8 C7 Cu2 93.0(2) . . ?
C6 C7 Cu2 149.3(2) . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 Cu2 61.07(18) . . ?
C7 C8 Cu2 61.88(19) . . ?
O4 C9 C8 127.8(3) . . ?
O4 C9 C10 112.6(3) . . ?
C8 C9 C10 119.6(3) . . ?
O4 C9 Cu2 33.88(14) . . ?
C8 C9 Cu2 94.0(2) . . ?
C10 C9 Cu2 146.3(2) . . ?
F10 C10 F12A 93.1(17) . . ?
F10 C10 F10A 114.8(13) . . ?
F12A C10 F10A 104.9(17) . . ?
F10 C10 F11 107.3(18) . . ?
F12A C10 F11 15(2) . . ?
F10A C10 F11 94.4(17) . . ?
F10 C10 F11A 16(2) . . ?
F12A C10 F11A 107.6(18) . . ?
F10A C10 F11A 104.1(14) . . ?
F11 C10 F11A 121.0(17) . . ?
F10 C10 F12 109.1(13) . . ?
F12A C10 F12 117.8(15) . . ?
F10A C10 F12 13(2) . . ?
F11 C10 F12 107.7(17) . . ?
F11A C10 F12 96.3(15) . . ?
F10 C10 C9 112.5(10) . . ?
F12A C10 C9 112.2(12) . . ?
F10A C10 C9 116.5(9) . . ?
F11 C10 C9 109.2(13) . . ?
F11A C10 C9 110.9(11) . . ?
F12 C10 C9 110.8(9) . . ?
C9 O4 Cu2 125.0(2) . . ?
N1 O01 Cu1 124.30(18) . . ?
O01 N1 C03 124.9(2) . . ?
O01 N1 C01 122.0(2) . . ?
C03 N1 C01 112.0(3) . . ?
N1 C01 C011 110.4(3) . . ?
N1 C01 C012 105.5(3) . . ?
C011 C01 C012 110.6(3) . . ?
N1 C01 C02 100.0(2) . . ?
C011 C01 C02 115.7(3) . . ?
C012 C01 C02 113.6(3) . . ?
N2 C02 C021 105.9(3) . . ?
N2 C02 C022 108.9(3) . . ?
C021 C02 C022 110.4(3) . . ?
N2 C02 C01 100.9(2) . . ?
C021 C02 C01 114.2(3) . . ?
C022 C02 C01 115.6(3) . . ?
O02 N2 C03 125.4(3) . . ?
O02 N2 C02 122.7(3) . . ?
C03 N2 C02 111.3(3) . . ?
N1 C03 N2 108.3(3) . . ?
N1 C03 C04 126.1(3) . . ?
N2 C03 C04 125.6(3) . . ?
C06 C04 C05 104.2(3) . . ?
C06 C04 C03 127.2(3) . . ?
C05 C04 C03 128.6(3) . . ?
N3 C05 C04 111.7(3) . . ?
C05 N3 N4 104.6(2) . . ?
C05 N3 Cu2 122.9(2) . . ?
N4 N3 Cu2 132.16(18) . . ?
C06 N4 N3 112.2(2) . . ?
C06 N4 C041 126.8(3) . . ?
N3 N4 C041 121.0(3) . . ?
C042 C041 N4 114.6(3) . . ?
C041 C042 C043 111.5(5) . . ?
C044 C043 C042 107.3(10) . . ?
N4 C06 C04 107.3(3) . . ?
C3A C2A C1A 135.2(14) . . ?
C2A C3A C3A 127.5(16) . 2_665 ?
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 1.973(2) . ?
Cu1 O1 1.973(2) 2_666 ?
Cu1 O2 2.013(2) 2_666 ?
Cu1 O2 2.013(2) . ?
Cu1 O01 2.259(2) . ?
Cu1 O01 2.259(2) 2_666 ?
O1 C2 1.251(4) . ?
C1 F2 1.246(12) . ?
C1 F3A 1.272(14) . ?
C1 F1 1.300(15) . ?
C1 F1A 1.308(17) . ?
C1 F2A 1.328(12) . ?
C1 F3 1.38(2) . ?
C1 C2 1.530(5) . ?
C2 C3 1.372(5) . ?
C3 C4 1.380(5) . ?
C4 O2 1.253(4) . ?
C4 C5 1.523(5) . ?
C5 F4A 1.229(14) . ?
C5 F6A 1.240(11) . ?
C5 F5 1.275(12) . ?
C5 F4 1.323(13) . ?
C5 F5A 1.341(12) . ?
C5 F6 1.350(13) . ?
F5 F5A 0.784(17) . ?
F5 F4A 1.44(2) . ?
F6 F4A 0.82(2) . ?
F6 F6A 1.69(2) . ?
Cu2 O4 1.9390(19) 2 ?
Cu2 O4 1.9390(19) . ?
Cu2 O3 1.981(2) . ?
Cu2 O3 1.981(2) 2 ?
Cu2 N3 2.471(2) 2 ?
Cu2 N3 2.471(2) . ?
Cu2 C9 2.851(3) 2 ?
Cu2 C9 2.851(3) . ?
Cu2 C7 2.870(3) 2 ?
Cu2 C7 2.870(3) . ?
Cu2 C8 3.249(4) . ?
Cu2 C8 3.249(4) 2 ?
O3 C7 1.251(4) . ?
C6 F9 1.304(5) . ?
C6 F7 1.304(4) . ?
C6 F8 1.305(5) . ?
C6 C7 1.521(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.374(5) . ?
C9 O4 1.256(4) . ?
C9 C10 1.519(5) . ?
C10 F10 1.299(16) . ?
C10 F12A 1.31(2) . ?
C10 F10A 1.308(15) . ?
C10 F11 1.31(2) . ?
C10 F11A 1.32(2) . ?
C10 F12 1.332(17) . ?
O01 N1 1.297(3) . ?
N1 C03 1.338(4) . ?
N1 C01 1.505(4) . ?
C01 C011 1.517(5) . ?
C01 C012 1.522(5) . ?
C01 C02 1.544(5) . ?
C02 N2 1.502(4) . ?
C02 C021 1.521(5) . ?
C02 C022 1.522(5) . ?
N2 O02 1.265(3) . ?
N2 C03 1.360(4) . ?
C03 C04 1.433(4) . ?
C04 C06 1.388(4) . ?
C04 C05 1.398(4) . ?
C05 N3 1.325(4) . ?
N3 N4 1.362(4) . ?
N4 C06 1.325(4) . ?
N4 C041 1.466(4) . ?
C041 C042 1.434(6) . ?
C042 C043 1.593(8) . ?
C043 C044 1.317(11) . ?
C1A C2A 1.435(12) . ?
C2A C3A 1.273(11) . ?
C3A C3A 1.465(14) 2_665 ?
