#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306216.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_4306216
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            'C24 H25 Cu F12 N4 O6'
_chemical_formula_weight         757.02
_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))
;
_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                107.20(3)
_cell_angle_beta                 96.28(2)
_cell_angle_gamma                101.50(3)
_cell_formula_units_Z            2
_cell_length_a                   9.564(4)
_cell_length_b                   13.569(6)
_cell_length_c                   13.950(5)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.15
_cell_volume                     1667.0(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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0077(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1109P)²+0.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                2826
_reflns_number_total             5768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_16.cif
_cod_data_source_block           Butyl295
_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        1667.0(11)
_cod_database_code               4306216
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 0.0000 -0.5000 -0.5000 0.0951(4) Uani 1 2 d S . .
O1 O -0.1021(5) -0.3980(3) -0.4252(3) 0.1037(12) Uani 1 1 d . . .
C1 C -0.2808(12) -0.3264(10) -0.3495(11) 0.138(3) Uani 1 1 d . . .
F1 F -0.291(5) -0.271(3) -0.421(2) 0.239(18) Uani 0.50 1 d P . .
F2 F -0.416(3) -0.352(2) -0.343(2) 0.173(14) Uani 0.50 1 d P . .
F3 F -0.204(3) -0.271(3) -0.267(3) 0.24(3) Uani 0.50 1 d P . .
F1A F -0.233(3) -0.2477(17) -0.362(3) 0.181(13) Uani 0.50 1 d P . .
F2A F -0.420(3) -0.351(2) -0.360(3) 0.23(2) Uani 0.50 1 d P . .
F3A F -0.257(4) -0.305(4) -0.248(3) 0.28(2) Uani 0.50 1 d P . .
C2 C -0.2206(8) -0.4233(6) -0.3985(5) 0.105(2) Uani 1 1 d . . .
C3 C -0.2970(8) -0.5238(6) -0.4064(6) 0.129(3) Uani 1 1 d . . .
H3A H -0.3852 -0.5310 -0.3837 0.154 Uiso 1 1 calc R . .
C4 C -0.2487(8) -0.6146(6) -0.4463(6) 0.112(2) Uani 1 1 d . . .
C5 C -0.3429(16) -0.7238(9) -0.4513(11) 0.147(4) Uani 1 1 d . . .
F4 F -0.3915(7) -0.7822(5) -0.5493(7) 0.195(3) Uani 1 1 d . . .
F5 F -0.250(3) -0.7823(13) -0.4175(15) 0.140(5) Uani 0.50 1 d P . .
F6 F -0.421(4) -0.718(3) -0.379(3) 0.245(19) Uani 0.50 1 d P . .
F5A F -0.290(5) -0.766(3) -0.416(4) 0.31(3) Uani 0.50 1 d P . .
F6A F -0.476(3) -0.713(3) -0.438(2) 0.184(10) Uani 0.50 1 d P . .
O2 O -0.1344(5) -0.6199(3) -0.4803(3) 0.1069(13) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0812(4) Uani 1 2 d S . .
O3 O -0.1772(4) -0.1030(3) -0.0024(3) 0.0871(10) Uani 1 1 d . . .
C6 C -0.4237(9) -0.1898(9) -0.0351(10) 0.128(3) Uani 1 1 d . . .
F7 F -0.436(4) -0.163(4) 0.055(3) 0.267(18) Uani 0.50 1 d P . .
F8 F -0.473(4) -0.273(2) -0.103(3) 0.247(17) Uani 0.50 1 d P . .
F9 F -0.3784(18) -0.2856(16) -0.053(2) 0.184(10) Uani 0.50 1 d P . .
F7A F -0.534(2) -0.1427(14) -0.011(2) 0.154(5) Uani 0.50 1 d P . .
F8A F -0.532(2) -0.225(2) -0.107(3) 0.210(15) Uani 0.50 1 d P . .
F9A F -0.391(2) -0.214(2) 0.047(3) 0.186(13) Uani 0.50 1 d P . .
C7 C -0.2983(6) -0.1137(4) -0.0544(5) 0.0897(16) Uani 1 1 d . . .
C8 C -0.3308(7) -0.0635(5) -0.1238(6) 0.1037(19) Uani 1 1 d . . .
H8A H -0.4265 -0.0780 -0.1560 0.124 Uiso 1 1 calc R . .
C9 C -0.2259(7) 0.0074(5) -0.1468(5) 0.0895(16) Uani 1 1 d . . .
C10 C -0.2716(10) 0.0534(8) -0.2308(8) 0.126(3) Uani 1 1 d . . .
F10 F -0.372(2) -0.0085(17) -0.3032(12) 0.167(8) Uani 0.50 1 d P . .
F11 F -0.169(2) 0.0924(19) -0.272(2) 0.181(12) Uani 0.50 1 d P . .
F12 F -0.2739(14) 0.1521(7) -0.1864(6) 0.235(4) Uani 1 1 d . . .
F11A F -0.203(4) 0.028(3) -0.3002(18) 0.223(15) Uani 0.50 1 d P . .
F10A F -0.4119(18) 0.039(2) -0.2490(17) 0.179(8) Uani 0.50 1 d P . .
O4 O -0.0938(4) 0.0391(3) -0.1095(3) 0.0890(11) Uani 1 1 d . . .
O01 O 0.1843(5) -0.4614(3) -0.3602(4) 0.1098(14) Uani 1 1 d . . .
N1 N 0.1743(5) -0.4758(3) -0.2739(5) 0.0942(14) Uani 1 1 d . . .
C01 C 0.2076(8) -0.5710(5) -0.2500(6) 0.109(2) Uani 1 1 d . . .
C02 C 0.1519(14) -0.6682(6) -0.3438(7) 0.186(5) Uani 1 1 d . . .
H02A H 0.0477 -0.6869 -0.3562 0.279 Uiso 1 1 calc R . .
H02B H 0.1871 -0.7264 -0.3334 0.279 Uiso 1 1 calc R . .
H02C H 0.1854 -0.6531 -0.4016 0.279 Uiso 1 1 calc R . .
C03 C 0.3721(12) -0.5497(10) -0.2395(10) 0.203(5) Uani 1 1 d . . .
H03A H 0.4164 -0.4889 -0.1803 0.305 Uiso 1 1 calc R . .
H03B H 0.4006 -0.5359 -0.2991 0.305 Uiso 1 1 calc R . .
H03C H 0.4030 -0.6106 -0.2324 0.305 Uiso 1 1 calc R . .
C04 C 0.1558(17) -0.5612(7) -0.1554(8) 0.186(5) Uani 1 1 d . . .
C05 C 0.2011(18) -0.5996(9) -0.0757(8) 0.233(7) Uani 1 1 d . . .
H05A H 0.3026 -0.5686 -0.0495 0.350 Uiso 1 1 calc R . .
H05B H 0.1844 -0.6756 -0.1018 0.350 Uiso 1 1 calc R . .
H05C H 0.1469 -0.5805 -0.0219 0.350 Uiso 1 1 calc R . .
C06 C -0.0194(14) -0.6255(8) -0.1933(10) 0.212(6) Uani 1 1 d . . .
H06A H -0.0276 -0.7005 -0.2210 0.318 Uiso 1 1 calc R . .
H06B H -0.0629 -0.6012 -0.2445 0.318 Uiso 1 1 calc R . .
H06C H -0.0684 -0.6116 -0.1360 0.318 Uiso 1 1 calc R . .
N2 N 0.1542(7) -0.4456(4) -0.1143(5) 0.1191(19) Uani 1 1 d . . .
O02 O 0.1409(8) -0.3999(4) -0.0245(5) 0.164(2) Uani 1 1 d . . .
C07 C 0.1539(6) -0.4041(4) -0.1892(5) 0.0879(15) Uani 1 1 d . . .
C08 C 0.1336(5) -0.3001(4) -0.1808(4) 0.0766(13) Uani 1 1 d . . .
C09 C 0.0926(6) -0.2286(4) -0.0985(5) 0.0865(15) Uani 1 1 d . . .
H09A H 0.0726 -0.2428 -0.0395 0.104 Uiso 1 1 calc R . .
N3 N 0.0864(5) -0.1394(3) -0.1162(4) 0.0878(13) Uani 1 1 d . . .
N4 N 0.1206(6) -0.1539(4) -0.2103(4) 0.0970(14) Uani 1 1 d . . .
C041 C 0.1239(14) -0.0689(7) -0.2561(8) 0.160(4) Uani 1 1 d . . .
H04A H 0.0275 -0.0831 -0.2952 0.192 Uiso 1 1 calc R . .
H04G H 0.1359 -0.0037 -0.1998 0.192 Uiso 1 1 calc R . .
C042 C 0.205(2) -0.0487(12) -0.3085(15) 0.309(12) Uani 1 1 d . . .
H04B H 0.1925 -0.1129 -0.3660 0.371 Uiso 1 1 calc R . .
H04H H 0.3021 -0.0345 -0.2703 0.371 Uiso 1 1 calc R . .
C043 C 0.203(2) 0.0428(12) -0.3525(14) 0.284(10) Uani 1 1 d . . .
H04C H 0.1021 0.0382 -0.3775 0.341 Uiso 1 1 calc R . .
H04K H 0.2380 0.1090 -0.2964 0.341 Uiso 1 1 calc R . .
C044 C 0.273(3) 0.0496(14) -0.4229(15) 0.334(12) Uani 1 1 d . . .
H04D H 0.2634 0.1118 -0.4400 0.502 Uiso 1 1 calc R . .
H04E H 0.2345 -0.0124 -0.4818 0.502 Uiso 1 1 calc R . .
H04F H 0.3730 0.0548 -0.4002 0.502 Uiso 1 1 calc R . .
C010 C 0.1518(7) -0.2483(4) -0.2497(5) 0.0901(16) Uani 1 1 d . . .
H01A H 0.1803 -0.2733 -0.3123 0.108 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 179.998(1) 2_544 . ?
O1 Cu1 O2 88.43(19) 2_544 . ?
O1 Cu1 O2 91.57(19) . . ?
O1 Cu1 O2 91.57(19) 2_544 2_544 ?
O1 Cu1 O2 88.43(19) . 2_544 ?
O2 Cu1 O2 180.0 . 2_544 ?
O1 Cu1 O01 86.28(17) 2_544 . ?
O1 Cu1 O01 93.72(17) . . ?
O2 Cu1 O01 99.47(19) . . ?
O2 Cu1 O01 80.53(19) 2_544 . ?
O1 Cu1 O01 93.72(17) 2_544 2_544 ?
O1 Cu1 O01 86.28(17) . 2_544 ?
O2 Cu1 O01 80.53(19) . 2_544 ?
O2 Cu1 O01 99.47(19) 2_544 2_544 ?
O01 Cu1 O01 180.0(2) . 2_544 ?
C2 O1 Cu1 124.5(4) . . ?
F1A C1 F3 76(3) . . ?
F1A C1 F2A 114(2) . . ?
F3 C1 F2A 122(3) . . ?
F1A C1 F2 120(2) . . ?
F3 C1 F2 113(3) . . ?
F2A C1 F2 11(3) . . ?
F1A C1 F3A 105(3) . . ?
F3 C1 F3A 33(4) . . ?
F2A C1 F3A 95(3) . . ?
F2 C1 F3A 85(2) . . ?
F1A C1 F1 38(2) . . ?
F3 C1 F1 113(3) . . ?
F2A C1 F1 90(2) . . ?
F2 C1 F1 99(3) . . ?
F3A C1 F1 139(3) . . ?
F1A C1 C2 118.1(15) . . ?
F3 C1 C2 110.6(16) . . ?
F2A C1 C2 112.4(14) . . ?
F2 C1 C2 113.4(15) . . ?
F3A C1 C2 108.6(19) . . ?
F1 C1 C2 107.3(16) . . ?
F1A F1 C1 54(3) . . ?
C1 F2 F3A 48.7(17) . . ?
F3A F3 C1 81(4) . . ?
F3A F3 F1A 125(6) . . ?
C1 F3 F1A 49.6(19) . . ?
F1 F1A C1 88(4) . . ?
F1 F1A F3 142(5) . . ?
C1 F1A F3 54.8(18) . . ?
F3 F3A C1 65(5) . . ?
F3 F3A F2 106(7) . . ?
C1 F3A F2 46.5(16) . . ?
O1 C2 C3 127.8(6) . . ?
O1 C2 C1 112.8(8) . . ?
C3 C2 C1 119.4(8) . . ?
C2 C3 C4 123.2(7) . . ?
O2 C4 C3 127.0(7) . . ?
O2 C4 C5 113.9(8) . . ?
C3 C4 C5 119.0(8) . . ?
F5A C5 F6 84(3) . . ?
F5A C5 F6A 122(3) . . ?
F6 C5 F6A 42(2) . . ?
F5A C5 F4 109(3) . . ?
F6 C5 F4 125(2) . . ?
F6A C5 F4 91.6(16) . . ?
F5A C5 F5 12(4) . . ?
F6 C5 F5 96(2) . . ?
F6A C5 F5 133.3(19) . . ?
F4 C5 F5 102.5(11) . . ?
F5A C5 C4 115(3) . . ?
F6 C5 C4 113.9(17) . . ?
F6A C5 C4 108.6(17) . . ?
F4 C5 C4 108.4(10) . . ?
F5 C5 C4 108.5(13) . . ?
F6A F6 C5 70(4) . . ?
F6A F6 F5A 107(6) . . ?
C5 F6 F5A 40(2) . . ?
C5 F5A F6 55(2) . . ?
F6 F6A C5 67(4) . . ?
C4 O2 Cu1 124.9(5) . . ?
O4 Cu2 O4 180.0 2 . ?
O4 Cu2 O3 87.68(16) 2 . ?
O4 Cu2 O3 92.32(16) . . ?
O4 Cu2 O3 92.32(16) 2 2 ?
O4 Cu2 O3 87.68(16) . 2 ?
O3 Cu2 O3 180.0 . 2 ?
O4 Cu2 N3 86.23(16) 2 . ?
O4 Cu2 N3 93.77(16) . . ?
O3 Cu2 N3 91.18(16) . . ?
O3 Cu2 N3 88.82(16) 2 . ?
O4 Cu2 N3 93.77(16) 2 2 ?
O4 Cu2 N3 86.23(16) . 2 ?
O3 Cu2 N3 88.82(16) . 2 ?
O3 Cu2 N3 91.18(16) 2 2 ?
N3 Cu2 N3 180.0 . 2 ?
C7 O3 Cu2 124.0(4) . . ?
F8 C6 F7 131(2) . . ?
F8 C6 F8A 45(2) . . ?
F7 C6 F8A 123(2) . . ?
F8 C6 F9A 106(3) . . ?
F7 C6 F9A 40(2) . . ?
F8A C6 F9A 133.3(15) . . ?
F8 C6 F7A 108.6(18) . . ?
F7 C6 F7A 64(2) . . ?
F8A C6 F7A 68.1(14) . . ?
F9A C6 F7A 100.6(19) . . ?
F8 C6 F9 51(2) . . ?
F7 C6 F9 105(3) . . ?
F8A C6 F9 96.6(17) . . ?
F9A C6 F9 66.1(15) . . ?
F7A C6 F9 144.8(11) . . ?
F8 C6 C7 115.7(15) . . ?
F7 C6 C7 111.4(17) . . ?
F8A C6 C7 113.5(14) . . ?
F9A C6 C7 112.8(12) . . ?
F7A C6 C7 111.4(9) . . ?
F9 C6 C7 103.8(11) . . ?
F9A F7 C6 74(4) . . ?
F9A F7 F7A 131(5) . . ?
C6 F7 F7A 63(2) . . ?
F8A F8 F9 144(4) . . ?
F8A F8 C6 70.4(19) . . ?
F9 F8 C6 74(2) . . ?
F8 F9 C6 54.9(13) . . ?
F8 F9 F9A 99(2) . . ?
C6 F9 F9A 53.3(14) . . ?
F7 F7A C6 53.7(12) . . ?
F7 F7A F8A 100.8(18) . . ?
C6 F7A F8A 52.7(9) . . ?
F8 F8A C6 64(2) . . ?
F8 F8A F7A 117(4) . . ?
C6 F8A F7A 59.2(13) . . ?
F7 F9A C6 66(3) . . ?
F7 F9A F9 125(5) . . ?
C6 F9A F9 61(2) . . ?
O3 C7 C8 128.1(6) . . ?
O3 C7 C6 114.7(7) . . ?
C8 C7 C6 117.2(6) . . ?
C7 C8 C9 122.1(5) . . ?
O4 C9 C8 128.2(6) . . ?
O4 C9 C10 113.6(6) . . ?
C8 C9 C10 118.1(6) . . ?
F11A C10 F10 78.7(18) . . ?
F11A C10 F11 37.9(19) . . ?
F10 C10 F11 107.0(17) . . ?
F11A C10 F10A 121.5(19) . . ?
F10 C10 F10A 45.9(10) . . ?
F11 C10 F10A 132.9(15) . . ?
F11A C10 F12 121.9(19) . . ?
F10 C10 F12 121.3(13) . . ?
F11 C10 F12 85.5(13) . . ?
F10A C10 F12 83.4(12) . . ?
F11A C10 C9 109.1(12) . . ?
F10 C10 C9 115.7(11) . . ?
F11 C10 C9 116.3(10) . . ?
F10A C10 C9 110.6(12) . . ?
F12 C10 C9 107.8(8) . . ?
F10A F10 C10 68.8(17) . . ?
F10A F10 F11A 116(3) . . ?
C10 F10 F11A 49.6(11) . . ?
F11A F11 C10 67(2) . . ?
F11A F11 F12 113(3) . . ?
C10 F11 F12 47.6(11) . . ?
C10 F12 F10A 48.3(8) . . ?
C10 F12 F11 47.0(8) . . ?
F10A F12 F11 85.8(9) . . ?
F11 F11A C10 75(3) . . ?
F11 F11A F10 114(3) . . ?
C10 F11A F10 51.7(13) . . ?
F10 F10A C10 65.3(16) . . ?
F10 F10A F12 107(2) . . ?
C10 F10A F12 48.4(9) . . ?
C9 O4 Cu2 124.6(4) . . ?
N1 O01 Cu1 128.5(4) . . ?
O01 N1 C07 126.0(5) . . ?
O01 N1 C01 122.8(5) . . ?
C07 N1 C01 110.6(6) . . ?
C04 C01 N1 101.6(5) . . ?
C04 C01 C02 123.0(8) . . ?
N1 C01 C02 109.0(6) . . ?
C04 C01 C03 114.2(10) . . ?
N1 C01 C03 103.2(6) . . ?
C02 C01 C03 104.2(8) . . ?
C05 C04 C01 128.6(10) . . ?
C05 C04 N2 111.2(9) . . ?
C01 C04 N2 104.1(6) . . ?
C05 C04 C06 102.7(10) . . ?
C01 C04 C06 103.2(10) . . ?
N2 C04 C06 104.4(9) . . ?
O02 N2 C07 125.9(5) . . ?
O02 N2 C04 124.1(6) . . ?
C07 N2 C04 109.7(6) . . ?
N2 C07 N1 108.9(5) . . ?
N2 C07 C08 125.0(5) . . ?
N1 C07 C08 126.1(6) . . ?
C010 C08 C09 104.9(5) . . ?
C010 C08 C07 127.3(5) . . ?
C09 C08 C07 127.8(5) . . ?
N3 C09 C08 111.4(5) . . ?
C09 N3 N4 104.3(4) . . ?
C09 N3 Cu2 122.0(4) . . ?
N4 N3 Cu2 133.3(3) . . ?
C010 N4 N3 112.6(5) . . ?
C010 N4 C041 127.8(6) . . ?
N3 N4 C041 119.6(6) . . ?
C042 C041 N4 124.9(10) . . ?
C041 C042 C043 121.7(11) . . ?
C044 C043 C042 119.5(13) . . ?
N4 C010 C08 106.8(5) . . ?
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 1.966(4) 2_544 ?
Cu1 O1 1.966(4) . ?
Cu1 O2 1.971(5) . ?
Cu1 O2 1.971(5) 2_544 ?
Cu1 O01 2.336(5) . ?
Cu1 O01 2.336(5) 2_544 ?
O1 C2 1.246(8) . ?
C1 F1A 1.15(2) . ?
C1 F3 1.23(3) . ?
C1 F2A 1.29(3) . ?
C1 F2 1.29(3) . ?
C1 F3A 1.34(5) . ?
C1 F1 1.42(4) . ?
C1 C2 1.544(10) . ?
F1 F1A 0.87(4) . ?
F2 F3A 1.77(5) . ?
F3 F3A 0.74(9) . ?
F3 F1A 1.46(6) . ?
C2 C3 1.379(10) . ?
C3 C4 1.385(10) . ?
C4 O2 1.245(8) . ?
C4 C5 1.551(13) . ?
C5 F5A 1.03(3) . ?
C5 F6 1.31(3) . ?
C5 F6A 1.34(4) . ?
C5 F4 1.337(13) . ?
C5 F5 1.43(3) . ?
F6 F6A 0.95(5) . ?
F6 F5A 1.58(6) . ?
Cu2 O4 1.947(4) 2 ?
Cu2 O4 1.947(4) . ?
Cu2 O3 1.960(4) . ?
Cu2 O3 1.960(4) 2 ?
Cu2 N3 2.447(5) . ?
Cu2 N3 2.447(5) 2 ?
O3 C7 1.255(6) . ?
C6 F8 1.203(19) . ?
C6 F7 1.23(3) . ?
C6 F8A 1.26(2) . ?
C6 F9A 1.30(3) . ?
C6 F7A 1.359(16) . ?
C6 F9 1.41(2) . ?
C6 C7 1.523(10) . ?
F7 F9A 0.87(5) . ?
F7 F7A 1.37(4) . ?
F8 F8A 0.95(4) . ?
F8 F9 1.15(5) . ?
F9 F9A 1.48(4) . ?
F7A F8A 1.47(3) . ?
C7 C8 1.380(9) . ?
C8 C9 1.380(8) . ?
C9 O4 1.248(6) . ?
C9 C10 1.544(10) . ?
C10 F11A 1.23(2) . ?
C10 F10 1.269(17) . ?
C10 F11 1.29(2) . ?
C10 F10A 1.303(19) . ?
C10 F12 1.305(11) . ?
F10 F10A 1.00(2) . ?
F10 F11A 1.58(3) . ?
F11 F11A 0.82(4) . ?
F11 F12 1.76(3) . ?
F12 F10A 1.73(2) . ?
O01 N1 1.286(6) . ?
N1 C07 1.352(7) . ?
N1 C01 1.508(8) . ?
C01 C04 1.439(11) . ?
C01 C02 1.510(11) . ?
C01 C03 1.525(12) . ?
C04 C05 1.423(12) . ?
C04 N2 1.506(9) . ?
C04 C06 1.673(16) . ?
N2 O02 1.256(7) . ?
N2 C07 1.325(7) . ?
C07 C08 1.435(7) . ?
C08 C010 1.355(8) . ?
C08 C09 1.416(7) . ?
C09 N3 1.316(7) . ?
N3 N4 1.356(7) . ?
N4 C010 1.342(7) . ?
N4 C041 1.472(9) . ?
C041 C042 1.171(12) . ?
C042 C043 1.541(14) . ?
C043 C044 1.261(17) . ?
