#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325633.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_4325633
loop_
_publ_author_name
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
_publ_section_title
;
 Relationship between the Thermally Induced Reorientations of Aromatic
 Solvate Molecules in Cu(hfac)2- Nitroxide Breathing Crystals and the
 Character of the Magnetic Anomaly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6597
_journal_page_last               6609
_journal_paper_doi               10.1021/ic200444e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C28 H30 Cu F12 N4 O6'
_chemical_formula_weight         810.10
_chemical_name_systematic
; 
 ? 
;
_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                99.257(3)
_cell_angle_beta                 111.469(3)
_cell_angle_gamma                96.457(4)
_cell_formula_units_Z            2
_cell_length_a                   10.634(2)
_cell_length_b                   13.344(3)
_cell_length_c                   13.744(3)
_cell_measurement_reflns_used    3857
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.37
_cell_volume                     1759.9(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      298(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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0852
_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       -17
_diffrn_reflns_number            17888
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7219
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4589
_reflns_number_total             7219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_38.cif
_cod_data_source_block           px295
_cod_original_cell_volume        1760.0(6)
_cod_database_code               4325633
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
Cu1 Cu 0.5000 0.5000 0.5000 0.05101(18) Uani 1 2 d S
O1 O 0.3717(2) 0.37267(15) 0.47530(17) 0.0588(6) Uani 1 1 d .
C1 C 0.2021(6) 0.2557(3) 0.4878(5) 0.0924(14) Uani 1 1 d .
F1 F 0.1401(6) 0.2176(3) 0.3861(3) 0.196(2) Uani 1 1 d .
F2 F 0.2830(17) 0.1899(9) 0.5019(16) 0.143(6) Uani 0.50 1 d P
F3 F 0.0964(15) 0.2492(13) 0.5089(17) 0.135(7) Uani 0.50 1 d P
F2A F 0.132(2) 0.2411(15) 0.5427(18) 0.163(9) Uani 0.50 1 d P
F3A F 0.2846(19) 0.2075(11) 0.5447(18) 0.199(9) Uani 0.50 1 d P
C2 C 0.2767(4) 0.3662(3) 0.5068(3) 0.0615(9) Uani 1 1 d .
C3 C 0.2320(4) 0.4446(3) 0.5561(3) 0.0703(10) Uani 1 1 d .
H3A H 0.1602 0.4280 0.5775 0.084 Uiso 1 1 calc R
C4 C 0.2901(3) 0.5463(3) 0.5745(3) 0.0564(8) Uani 1 1 d .
C5 C 0.2328(5) 0.6277(3) 0.6271(4) 0.0754(11) Uani 1 1 d .
F4 F 0.3356(15) 0.6932(12) 0.7129(16) 0.124(6) Uani 0.50 1 d P
F5 F 0.1574(17) 0.5953(8) 0.6749(13) 0.126(5) Uani 0.50 1 d P
F6 F 0.1797(19) 0.6859(13) 0.5657(12) 0.151(9) Uani 0.50 1 d P
F4A F 0.2322(19) 0.7079(9) 0.5934(15) 0.135(8) Uani 0.50 1 d P
F5A F 0.293(2) 0.6488(16) 0.7222(11) 0.183(9) Uani 0.50 1 d P
F6A F 0.1002(12) 0.5947(10) 0.6047(12) 0.126(4) Uani 0.50 1 d P
O2 O 0.3873(2) 0.58263(15) 0.55231(17) 0.0571(6) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.0594(2) Uani 1 2 d S
O3 O 0.1551(2) -0.06389(15) 0.00278(18) 0.0591(6) Uani 1 1 d .
C6 C 0.3148(5) -0.1358(4) -0.0493(4) 0.0789(12) Uani 1 1 d .
F7 F 0.3958(15) -0.1136(15) 0.0486(9) 0.147(7) Uani 0.50 1 d P
F8 F 0.3825(15) -0.1177(13) -0.1081(15) 0.144(6) Uani 0.50 1 d P
F9 F 0.262(2) -0.2310(11) -0.0779(17) 0.160(8) Uani 0.50 1 d P
F7A F 0.2832(17) -0.2228(13) -0.0314(16) 0.124(6) Uani 0.50 1 d P
F8A F 0.3636(17) -0.1541(12) -0.1216(10) 0.130(6) Uani 0.50 1 d P
F9A F 0.4266(17) -0.0861(13) 0.0336(16) 0.188(9) Uani 0.50 1 d P
C7 C 0.1990(4) -0.0740(2) -0.0701(3) 0.0615(9) Uani 1 1 d .
C8 C 0.1543(4) -0.0382(3) -0.1628(3) 0.0771(11) Uani 1 1 d .
H8A H 0.1940 -0.0540 -0.2120 0.092 Uiso 1 1 calc R
C9 C 0.0522(4) 0.0206(2) -0.1856(3) 0.0669(10) Uani 1 1 d .
C10 C 0.0161(8) 0.0578(4) -0.2893(5) 0.0935(15) Uani 1 1 d .
F10 F -0.137(2) 0.058(2) -0.3331(19) 0.165(5) Uani 0.50 1 d P
F11 F 0.1108(18) 0.1404(13) -0.2742(15) 0.171(8) Uani 0.50 1 d P
F12 F 0.0640(18) 0.0198(12) -0.3537(11) 0.161(7) Uani 0.50 1 d P
F10A F -0.082(2) 0.075(3) -0.322(2) 0.243(15) Uani 0.50 1 d P
F11A F 0.039(2) 0.1503(7) -0.2792(12) 0.131(7) Uani 0.50 1 d P
F12A F 0.0125(18) -0.0092(9) -0.3675(10) 0.153(7) Uani 0.50 1 d P
O4 O -0.0128(3) 0.04851(16) -0.13028(19) 0.0651(6) Uani 1 1 d .
O01 O 0.4084(2) 0.51448(16) 0.32192(17) 0.0622(6) Uani 1 1 d .
N1 N 0.2836(3) 0.52177(18) 0.2677(2) 0.0552(7) Uani 1 1 d .
C01 C 0.2422(4) 0.6228(2) 0.2485(3) 0.0643(9) Uani 1 1 d .
C02 C 0.2933(5) 0.6493(3) 0.1640(3) 0.0919(13) Uani 1 1 d .
H02A H 0.2490 0.5969 0.0992 0.138 Uiso 1 1 calc R
H02B H 0.3910 0.6529 0.1896 0.138 Uiso 1 1 calc R
H02C H 0.2721 0.7148 0.1497 0.138 Uiso 1 1 calc R
C03 C 0.3126(5) 0.7067(3) 0.3526(3) 0.0882(13) Uani 1 1 d .
H03A H 0.4100 0.7202 0.3708 0.132 Uiso 1 1 calc R
H03B H 0.2946 0.6833 0.4095 0.132 Uiso 1 1 calc R
H03C H 0.2771 0.7689 0.3422 0.132 Uiso 1 1 calc R
C04 C 0.0859(4) 0.5925(2) 0.2087(3) 0.0640(9) Uani 1 1 d .
C05 C 0.0025(5) 0.6426(3) 0.1205(3) 0.0883(12) Uani 1 1 d .
H05A H -0.0938 0.6186 0.1012 0.132 Uiso 1 1 calc R
H05B H 0.0246 0.6245 0.0590 0.132 Uiso 1 1 calc R
H05C H 0.0239 0.7163 0.1456 0.132 Uiso 1 1 calc R
C06 C 0.0323(4) 0.6022(3) 0.2981(3) 0.0825(12) Uani 1 1 d .
H06A H -0.0660 0.5821 0.2676 0.124 Uiso 1 1 calc R
H06B H 0.0577 0.6726 0.3377 0.124 Uiso 1 1 calc R
H06C H 0.0716 0.5581 0.3453 0.124 Uiso 1 1 calc R
N2 N 0.0659(3) 0.4796(2) 0.1649(2) 0.0603(7) Uani 1 1 d .
O02 O -0.0510(3) 0.42516(19) 0.1064(2) 0.0795(7) Uani 1 1 d .
C07 C 0.1817(3) 0.4428(2) 0.2076(2) 0.0524(8) Uani 1 1 d .
C08 C 0.1942(3) 0.3369(2) 0.1892(2) 0.0490(7) Uani 1 1 d .
C09 C 0.0937(4) 0.2524(2) 0.1195(3) 0.0581(8) Uani 1 1 d .
H09A H 0.0037 0.2568 0.0785 0.070 Uiso 1 1 calc R
N3 N 0.1427(3) 0.16591(19) 0.1194(2) 0.0603(7) Uani 1 1 d .
N4 N 0.2750(3) 0.19351(19) 0.1898(2) 0.0607(7) Uani 1 1 d .
C041 C 0.3639(4) 0.1174(3) 0.2102(3) 0.0866(12) Uani 1 1 d D
H04A H 0.3104 0.0502 0.1677 0.104 Uiso 1 1 calc R
H04B H 0.4365 0.1341 0.1853 0.104 Uiso 1 1 calc R
C042 C 0.4244(7) 0.1096(5) 0.3168(5) 0.150(2) Uani 1 1 d D
H04C H 0.3555 0.1073 0.3475 0.179 Uiso 1 1 calc R
H04D H 0.4953 0.1701 0.3573 0.179 Uiso 1 1 calc R
C043 C 0.4909(11) 0.0070(9) 0.3252(7) 0.230(6) Uani 1 1 d D
H04E H 0.4472 -0.0395 0.3558 0.276 Uiso 1 1 calc R
H3B H 0.4824 -0.0292 0.2553 0.276 Uiso 1 1 calc R
C044 C 0.6117(12) 0.0402(8) 0.3843(13) 0.319(9) Uani 1 1 d D
H04F H 0.6600 -0.0163 0.3946 0.479 Uiso 1 1 calc R
H04G H 0.6174 0.0770 0.4523 0.479 Uiso 1 1 calc R
H04H H 0.6526 0.0861 0.3524 0.479 Uiso 1 1 calc R
C010 C 0.3087(4) 0.2942(2) 0.2321(3) 0.0614(9) Uani 1 1 d .
H01A H 0.3944 0.3296 0.2819 0.074 Uiso 1 1 calc R
C1S C -0.3626(12) 0.7126(11) 0.0454(12) 0.318(8) Uani 1 1 d .
H1SA H -0.3796 0.7404 -0.0175 0.477 Uiso 1 1 calc R
H1SB H -0.2656 0.7156 0.0815 0.477 Uiso 1 1 calc R
H1SC H -0.3956 0.7525 0.0925 0.477 Uiso 1 1 calc R
C2S C -0.4375(12) 0.6005(9) 0.0133(17) 0.190(4) Uani 1 1 d D
C3S C -0.5188(18) 0.5385(17) -0.0831(12) 0.236(7) Uani 1 1 d D
H3SA H -0.5302 0.5664 -0.1429 0.284 Uiso 1 1 calc R
C4S C -0.5846(15) 0.4412(18) -0.1016(10) 0.268(8) Uani 1 1 d D
H4SA H -0.6418 0.4043 -0.1702 0.321 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
O1 Cu1 O1 180.0 2_666 .
O1 Cu1 O2 91.14(9) 2_666 2_666
O1 Cu1 O2 88.86(9) . 2_666
O1 Cu1 O2 88.86(9) 2_666 .
O1 Cu1 O2 91.14(9) . .
O2 Cu1 O2 180.000(1) 2_666 .
O1 Cu1 O01 94.11(8) 2_666 2_666
O1 Cu1 O01 85.89(8) . 2_666
O2 Cu1 O01 98.02(9) 2_666 2_666
O2 Cu1 O01 81.98(9) . 2_666
O1 Cu1 O01 85.89(8) 2_666 .
O1 Cu1 O01 94.11(8) . .
O2 Cu1 O01 81.98(9) 2_666 .
O2 Cu1 O01 98.02(9) . .
O01 Cu1 O01 180.0 2_666 .
C2 O1 Cu1 124.7(2) . .
F3 C1 F3A 108.7(13) . .
F3 C1 F2A 23.7(19) . .
F3A C1 F2A 86.4(14) . .
F3 C1 F2 124.1(12) . .
F3A C1 F2 26.8(16) . .
F2A C1 F2 106.2(13) . .
F3 C1 F1 96.8(11) . .
F3A C1 F1 119.0(11) . .
F2A C1 F1 115.5(11) . .
F2 C1 F1 93.6(9) . .
F3 C1 C2 114.3(9) . .
F3A C1 C2 108.4(9) . .
F2A C1 C2 116.4(10) . .
F2 C1 C2 113.2(7) . .
F1 C1 C2 109.6(4) . .
F3A F2 C1 74(3) . .
F2A F3 C1 79(3) . .
F3 F2A C1 78(3) . .
F3 F2A F3A 122(4) . .
C1 F2A F3A 46.7(9) . .
F2 F3A C1 79(3) . .
F2 F3A F2A 114(4) . .
C1 F3A F2A 46.9(9) . .
O1 C2 C3 128.5(3) . .
O1 C2 C1 114.0(3) . .
C3 C2 C1 117.5(3) . .
C4 C3 C2 121.9(3) . .
O2 C4 C3 127.8(3) . .
O2 C4 C5 113.7(3) . .
C3 C4 C5 118.5(3) . .
F5A C5 F4A 108.9(12) . .
F5A C5 F6 128.7(11) . .
F4A C5 F6 26.0(12) . .
F5A C5 F5 68.4(10) . .
F4A C5 F5 126.6(10) . .
F6 C5 F5 113.5(11) . .
F5A C5 F6A 108.5(11) . .
F4A C5 F6A 103.0(10) . .
F6 C5 F6A 80.1(10) . .
F5 C5 F6A 41.6(6) . .
F5A C5 F4 33.7(13) . .
F4A C5 F4 79.7(11) . .
F6 C5 F4 104.2(11) . .
F5 C5 F4 99.0(9) . .
F6A C5 F4 133.0(8) . .
F5A C5 C4 111.3(9) . .
F4A C5 C4 114.1(8) . .
F6 C5 C4 112.1(8) . .
F5 C5 C4 116.0(6) . .
F6A C5 C4 110.6(6) . .
F4 C5 C4 110.6(8) . .
F5A F4 C5 60.9(18) . .
F5A F4 F4A 103(3) . .
C5 F4 F4A 46.7(7) . .
F6A F5 C5 71.7(12) . .
F6A F5 F5A 122.3(18) . .
C5 F5 F5A 52.6(8) . .
F6A F5 O02 126.4(16) . 2_566
C5 F5 O02 157.8(10) . 2_566
F5A F5 O02 105.9(12) . 2_566
F4A F6 C5 74(2) . .
F4A F6 F6A 120(3) . .
C5 F6 F6A 51.8(7) . .
F6 F4A C5 80(2) . .
F6 F4A F4 130(3) . .
C5 F4A F4 53.6(8) . .
F4 F5A C5 85(2) . .
F4 F5A F5 137(3) . .
C5 F5A F5 59.0(8) . .
F5 F6A C5 66.7(12) . .
F5 F6A F6 106.6(17) . .
C5 F6A F6 48.1(7) . .
C4 O2 Cu1 124.7(2) . .
O3 Cu2 O3 180.0 2 .
O3 Cu2 O4 92.18(9) 2 2
O3 Cu2 O4 87.82(9) . 2
O3 Cu2 O4 87.82(9) 2 .
O3 Cu2 O4 92.18(9) . .
O4 Cu2 O4 180.0 2 .
O3 Cu2 N3 94.63(9) 2 2
O3 Cu2 N3 85.37(9) . 2
O4 Cu2 N3 92.88(9) 2 2
O4 Cu2 N3 87.12(9) . 2
O3 Cu2 N3 85.37(9) 2 .
O3 Cu2 N3 94.63(9) . .
O4 Cu2 N3 87.12(9) 2 .
O4 Cu2 N3 92.88(9) . .
N3 Cu2 N3 180.0 2 .
C7 O3 Cu2 124.9(2) . .
F7A C6 F9 26.6(15) . .
F7A C6 F7 84.6(12) . .
F9 C6 F7 110.1(13) . .
F7A C6 F8A 105.2(11) . .
F9 C6 F8A 85.7(12) . .
F7 C6 F8A 119.4(10) . .
F7A C6 F8 125.3(11) . .
F9 C6 F8 107.3(12) . .
F7 C6 F8 109.8(12) . .
F8A C6 F8 21.6(13) . .
F7A C6 F9A 107.1(13) . .
F9 C6 F9A 129.6(13) . .
F7 C6 F9A 25.6(15) . .
F8A C6 F9A 100.8(12) . .
F8 C6 F9A 86.6(12) . .
F7A C6 C7 113.1(8) . .
F9 C6 C7 108.5(9) . .
F7 C6 C7 111.5(7) . .
F8A C6 C7 117.8(7) . .
F8 C6 C7 109.5(8) . .
F9A C6 C7 111.7(8) . .
F9A F7 C6 82(3) . .
F9A F7 F7A 123(3) . .
C6 F7 F7A 47.5(8) . .
F7A F9 C6 76(3) . .
F7A F9 F8A 111(4) . .
C6 F9 F8A 47.6(8) . .
F7A F9 O02 94(3) . 2
C6 F9 O02 155.5(11) . 2
F8A F9 O02 153.1(11) . 2
F9 F7A C6 77(3) . .
F9 F7A F7 123(3) . .
C6 F7A F7 47.9(8) . .
F9 F7A O02 76(3) . 2
C6 F7A O02 145.1(11) . 2
F7 F7A O02 159.6(11) . 2
C6 F8A F9 46.7(8) . .
F7 F9A C6 72(2) . .
O3 C7 C8 128.0(4) . .
O3 C7 C6 112.9(4) . .
C8 C7 C6 119.2(3) . .
C7 C8 C9 122.3(3) . .
O4 C9 C8 127.9(3) . .
O4 C9 C10 115.4(4) . .
C8 C9 C10 116.7(4) . .
F10A C10 F11A 77(2) . .
F10A C10 F12 116.3(18) . .
F11A C10 F12 107.3(11) . .
F10A C10 F12A 100(2) . .
F11A C10 F12A 126.1(10) . .
F12 C10 F12A 26.7(12) . .
F10A C10 F11 110(2) . .
F11A C10 F11 34.9(10) . .
F12 C10 F11 82.2(11) . .
F12A C10 F11 107.9(10) . .
F10A C10 F10 13(3) . .
F11A C10 F10 89.6(13) . .
F12 C10 F10 116.9(14) . .
F12A C10 F10 95.7(13) . .
F11 C10 F10 123.0(14) . .
F10A C10 C9 116.7(13) . .
F11A C10 C9 115.3(8) . .
F12 C10 C9 117.2(7) . .
F12A C10 C9 113.9(8) . .
F11 C10 C9 108.6(10) . .
F10 C10 C9 107.6(10) . .
F10A F10 C10 26(5) . .
F11A F11 C10 63.1(16) . .
F11A F11 F12 99(2) . .
C10 F11 F12 46.4(7) . .
F12A F12 C10 79(2) . .
F12A F12 F11 128(2) . .
C10 F12 F11 51.3(7) . .
F10 F10A C10 141(8) . .
F10 F10A F11A 158(8) . .
C10 F10A F11A 56.8(14) . .
F10 F10A F12A 115(7) . .
C10 F10A F12A 45.0(14) . .
F11A F10A F12A 87.3(11) . .
F11 F11A C10 82.0(16) . .
F11 F11A F10A 125(2) . .
C10 F11A F10A 46.3(13) . .
F12 F12A C10 74.2(17) . .
F12 F12A F10A 99(2) . .
C10 F12A F10A 35.4(10) . .
C9 O4 Cu2 123.8(2) . .
N1 O01 Cu1 126.49(18) . .
O01 N1 C07 125.5(3) . .
O01 N1 C01 122.5(3) . .
C07 N1 C01 111.1(3) . .
O01 N1 O02 154.17(18) . .
C07 N1 O02 28.71(17) . .
C01 N1 O02 83.07(19) . .
N1 C01 C02 105.6(3) . .
N1 C01 C04 100.5(3) . .
C02 C01 C04 114.4(3) . .
N1 C01 C03 109.9(3) . .
C02 C01 C03 109.8(3) . .
C04 C01 C03 115.8(3) . .
N1 C01 O02 72.10(17) . .
C02 C01 O02 104.9(2) . .
C04 C01 O02 33.53(15) . .
C03 C01 O02 142.8(3) . .
C01 C02 O02 116.3(3) . 2_565
C01 C02 O02 54.53(19) . .
O02 C02 O02 64.50(10) 2_565 .
N2 C04 C05 109.1(3) . .
N2 C04 C06 106.0(3) . .
C05 C04 C06 110.2(3) . .
N2 C04 C01 100.7(3) . .
C05 C04 C01 116.0(3) . .
C06 C04 C01 113.9(3) . .
N2 C04 O02 26.12(15) . .
C05 C04 O02 89.9(2) . .
C06 C04 O02 97.5(2) . .
C01 C04 O02 126.0(2) . .
N2 C04 O02 76.20(16) . 2_565
C05 C04 O02 47.65(19) . 2_565
C06 C04 O02 154.5(3) . 2_565
C01 C04 O02 90.10(19) . 2_565
O02 C04 O02 73.19(11) . 2_565
C04 C05 O02 57.87(18) . .
C04 C05 O02 112.7(2) . 2_565
O02 C05 O02 84.28(12) . 2_565
C04 C06 O02 52.49(18) . .
O02 N2 C07 125.2(3) . .
O02 N2 C04 122.6(3) . .
C07 N2 C04 111.5(3) . .
O02 N2 O02 85.31(19) . 2_565
C07 N2 O02 110.2(2) . 2_565
C04 N2 O02 83.05(17) . 2_565
N2 O02 C07 28.29(16) . .
N2 O02 C04 31.25(17) . .
C07 O02 C04 59.29(13) . .
N2 O02 C05 58.83(18) . .
C07 O02 C05 86.39(14) . .
C04 O02 C05 32.18(11) . .
N2 O02 C08 57.27(17) . .
C07 O02 C08 29.00(10) . .
C04 O02 C08 88.26(13) . .
C05 O02 C08 114.27(14) . .
N2 O02 C09 85.01(19) . .
C07 O02 C09 56.84(11) . .
C04 O02 C09 116.13(14) . .
C05 O02 C09 139.36(15) . .
C08 O02 C09 27.90(8) . .
N2 O02 C06 49.84(17) . .
C07 O02 C06 71.08(13) . .
C04 O02 C06 30.06(11) . .
C05 O02 C06 50.23(11) . .
C08 O02 C06 95.68(12) . .
C09 O02 C06 120.24(13) . .
N2 O02 F9 145.3(4) . 2
C07 O02 F9 122.3(4) . 2
C04 O02 F9 150.4(4) . 2
C05 O02 F9 147.4(3) . 2
C08 O02 F9 96.9(3) . 2
C09 O02 F9 73.2(3) . 2
C06 O02 F9 120.4(4) . 2
N2 O02 F7A 153.7(3) . 2
C07 O02 F7A 127.8(3) . 2
C04 O02 F7A 159.1(4) . 2
C05 O02 F7A 145.5(3) . 2
C08 O02 F7A 100.3(3) . 2
C09 O02 F7A 74.3(3) . 2
C06 O02 F7A 129.3(3) . 2
F9 O02 F7A 10.5(6) 2 2
N2 O02 C05 99.4(2) . 2_565
C07 O02 C05 91.15(13) . 2_565
C04 O02 C05 111.14(14) . 2_565
C05 O02 C05 95.72(12) . 2_565
C08 O02 C05 80.93(11) . 2_565
C09 O02 C05 70.79(10) . 2_565
C06 O02 C05 141.09(14) . 2_565
F9 O02 C05 98.4(4) 2 2_565
F7A O02 C05 89.2(3) 2 2_565
N2 O02 N1 12.30(15) . .
C07 O02 N1 16.05(9) . .
C04 O02 N1 43.27(10) . .
C05 O02 N1 70.95(11) . .
C08 O02 N1 45.05(8) . .
C09 O02 N1 72.87(10) . .
C06 O02 N1 58.02(10) . .
F9 O02 N1 135.4(4) 2 .
F7A O02 N1 142.5(3) 2 .
C05 O02 N1 96.83(11) 2_565 .
N2 O02 C01 12.65(16) . .
C07 O02 C01 40.63(10) . .
C04 O02 C01 20.45(10) . .
C05 O02 C01 46.18(11) . .
C08 O02 C01 69.43(10) . .
C09 O02 C01 96.89(11) . .
C06 O02 C01 45.10(10) . .
F9 O02 C01 155.5(4) 2 .
F7A O02 C01 165.2(3) 2 .
C05 O02 C01 99.28(12) 2_565 .
N1 O02 C01 24.83(7) . .
N2 O02 C02 142.2(2) . 2_565
C07 O02 C02 140.94(15) . 2_565
C04 O02 C02 129.93(13) . 2_565
C05 O02 C02 98.17(12) . 2_565
C08 O02 C02 123.68(12) . 2_565
C09 O02 C02 100.75(12) . 2_565
C06 O02 C02 139.00(13) . 2_565
F9 O02 C02 70.0(4) 2 2_565
F7A O02 C02 59.8(3) 2 2_565
C05 O02 C02 49.85(11) 2_565 2_565
N1 O02 C02 144.80(12) . 2_565
C01 O02 C02 134.53(11) . 2_565
N2 O02 F5 95.1(3) . 2_566
C07 O02 F5 95.3(3) . 2_566
C04 O02 F5 88.3(2) . 2_566
C05 O02 F5 103.5(2) . 2_566
C08 O02 F5 95.8(3) . 2_566
C09 O02 F5 97.2(2) . 2_566
C06 O02 F5 58.6(2) . 2_566
F9 O02 F5 62.3(4) 2 2_566
F7A O02 F5 72.0(4) 2 2_566
C05 O02 F5 160.1(2) 2_565 2_566
N1 O02 F5 94.5(3) . 2_566
C01 O02 F5 97.9(3) . 2_566
C02 O02 F5 120.7(3) 2_565 2_566
N2 O02 N2 94.69(19) . 2_565
C07 O02 N2 104.17(13) . 2_565
C04 O02 N2 88.18(11) . 2_565
C05 O02 N2 62.79(10) . 2_565
C08 O02 N2 109.00(10) . 2_565
C09 O02 N2 106.74(10) . 2_565
C06 O02 N2 112.93(11) . 2_565
F9 O02 N2 117.0(4) 2 2_565
F7A O02 N2 106.6(3) 2 2_565
C05 O02 N2 36.88(7) 2_565 2_565
N1 O02 N2 99.88(9) . 2_565
C01 O02 N2 87.13(9) . 2_565
C02 O02 N2 47.70(8) 2_565 2_565
F5 O02 N2 154.8(3) 2_566 2_565
N2 O02 C04 105.8(2) . 2_565
C07 O02 C04 105.59(13) . 2_565
C04 O02 C04 106.81(11) . 2_565
C05 O02 C04 83.46(11) . 2_565
C08 O02 C04 99.93(10) . 2_565
C09 O02 C04 90.02(10) . 2_565
C06 O02 C04 133.41(12) . 2_565
F9 O02 C04 100.9(4) 2 2_565
F7A O02 C04 90.6(3) 2 2_565
C05 O02 C04 19.63(8) 2_565 2_565
N1 O02 C04 107.08(10) . 2_565
C01 O02 C04 101.44(10) . 2_565
C02 O02 C04 37.71(9) 2_565 2_565
F5 O02 C04 158.4(3) 2_566 2_565
N2 O02 C04 20.74(6) 2_565 2_565
N2 O02 O02 77.13(18) . 2_565
C07 O02 O02 88.45(12) . 2_565
C04 O02 O02 73.15(11) . 2_565
C05 O02 O02 52.85(10) . 2_565
C08 O02 O02 98.91(11) . 2_565
C09 O02 O02 104.80(11) . 2_565
C06 O02 O02 100.71(12) . 2_565
F9 O02 O02 133.9(4) 2 2_565
F7A O02 O02 123.5(3) 2 2_565
C05 O02 O02 42.87(8) 2_565 2_565
N1 O02 O02 82.65(9) . 2_565
C01 O02 O02 69.86(9) . 2_565
C02 O02 O02 65.21(9) 2_565 2_565
F5 O02 O02 155.8(2) 2_566 2_565
N2 O02 O02 17.56(5) 2_565 2_565
C04 O02 O02 33.66(7) 2_565 2_565
N2 O02 C02 27.02(16) . .
C07 O02 C02 46.78(11) . .
C04 O02 C02 33.69(11) . .
C05 O02 C02 43.87(11) . .
C08 O02 C02 71.58(10) . .
C09 O02 C02 95.50(11) . .
C06 O02 C02 62.95(10) . .
F9 O02 C02 168.4(3) 2 .
F7A O02 C02 166.9(3) 2 .
C05 O02 C02 79.50(11) 2_565 .
N1 O02 C02 34.96(7) . .
C01 O02 C02 20.53(8) . .
C02 O02 C02 115.50(10) 2_565 .
F5 O02 C02 118.3(3) 2_566 .
N2 O02 C02 67.82(9) 2_565 .
C04 O02 C02 80.96(9) 2_565 .
O02 O02 C02 50.29(8) 2_565 .
N1 C07 N2 108.8(3) . .
N1 C07 C08 125.7(3) . .
N2 C07 C08 125.5(3) . .
N1 C07 O02 135.2(2) . .
N2 C07 O02 26.47(15) . .
C08 C07 O02 99.1(2) . .
C010 C08 C09 103.9(3) . .
C010 C08 C07 128.3(3) . .
C09 C08 C07 127.8(3) . .
C010 C08 O02 177.4(2) . .
C09 C08 O02 76.12(19) . .
C07 C08 O02 51.93(17) . .
N3 C09 C08 111.5(3) . .
N3 C09 O02 172.2(3) . .
C08 C09 O02 75.97(19) . .
C09 N3 N4 105.1(3) . .
C09 N3 Cu2 121.4(2) . .
N4 N3 Cu2 133.4(2) . .
C010 N4 N3 111.8(3) . .
C010 N4 C041 127.3(3) . .
N3 N4 C041 121.0(3) . .
C042 C041 N4 115.6(4) . .
C041 C042 C043 110.6(5) . .
C044 C043 C042 103.6(11) . .
N4 C010 C08 107.8(3) . .
C3S C2S C4S 117.0(10) . 2_465
C3S C2S C1S 132.1(19) . .
C4S C2S C1S 111(2) 2_465 .
C4S C3S C2S 127.0(13) . .
C3S C4S C2S 115.9(14) . 2_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.954(2) 2_666
Cu1 O1 1.954(2) .
Cu1 O2 1.960(2) 2_666
Cu1 O2 1.960(2) .
Cu1 O01 2.329(2) 2_666
Cu1 O01 2.329(2) .
O1 C2 1.236(4) .
C1 F3 1.257(14) .
C1 F3A 1.258(15) .
C1 F2A 1.262(15) .
C1 F2 1.284(16) .
C1 F1 1.292(6) .
C1 C2 1.528(5) .
F2 F3A 0.59(3) .
F3 F2A 0.52(4) .
F2A F3A 1.72(3) .
C2 C3 1.379(5) .
C3 C4 1.368(4) .
C4 O2 1.250(4) .
C4 C5 1.515(5) .
C5 F5A 1.195(14) .
C5 F4A 1.232(12) .
C5 F6 1.263(12) .
C5 F5 1.289(11) .
C5 F6A 1.333(12) .
C5 F4 1.364(15) .
F4 F5A 0.76(3) .
F4 F4A 1.67(2) .
F5 F6A 0.932(14) .
F5 F5A 1.40(2) .
F5 O02 3.616(11) 2_566
F6 F4A 0.56(3) .
F6 F6A 1.67(2) .
Cu2 O3 1.931(2) 2
Cu2 O3 1.931(2) .
Cu2 O4 1.964(2) 2
Cu2 O4 1.964(2) .
Cu2 N3 2.480(3) 2
Cu2 N3 2.480(3) .
O3 C7 1.246(4) .
C6 F7A 1.259(15) .
C6 F9 1.265(17) .
C6 F7 1.268(12) .
C6 F8A 1.282(11) .
C6 F8 1.295(14) .
C6 F9A 1.320(16) .
C6 C7 1.526(5) .
F7 F9A 0.58(3) .
F7 F7A 1.70(2) .
F9 F7A 0.58(3) .
F9 F8A 1.73(2) .
F9 O02 3.104(18) 2
F7A O02 3.193(17) 2
C7 C8 1.371(5) .
C8 C9 1.384(5) .
C9 O4 1.243(4) .
C9 C10 1.515(6) .
C10 F10A 1.04(2) .
C10 F11A 1.206(11) .
C10 F12 1.243(11) .
C10 F12A 1.268(12) .
C10 F11 1.340(15) .
C10 F10 1.51(2) .
F10 F10A 0.56(4) .
F11 F11A 0.77(2) .
F11 F12 1.70(2) .
F12 F12A 0.58(3) .
F10A F11A 1.40(3) .
F10A F12A 1.77(3) .
O01 N1 1.286(3) .
N1 C07 1.332(4) .
N1 C01 1.497(4) .
N1 O02 3.393(4) .
C01 C02 1.524(5) .
C01 C04 1.529(5) .
C01 C03 1.540(5) .
C01 O02 3.539(4) .
C02 O02 3.558(5) 2_565
C02 O02 4.199(5) .
C04 N2 1.489(4) .
C04 C05 1.520(5) .
C04 C06 1.526(5) .
C04 O02 2.417(4) .
C04 O02 4.174(4) 2_565
C05 O02 2.854(5) .
C05 O02 3.344(5) 2_565
C06 O02 3.022(5) .
N2 O02 1.263(3) .
N2 C07 1.343(4) .
N2 O02 4.083(4) 2_565
O02 C07 2.315(4) .
O02 C08 2.904(4) .
O02 C09 2.906(4) .
O02 F9 3.104(18) 2
O02 F7A 3.193(17) 2
O02 C05 3.344(5) 2_565
O02 C02 3.558(5) 2_565
O02 F5 3.616(11) 2_566
O02 N2 4.083(4) 2_565
O02 C04 4.174(4) 2_565
O02 O02 4.174(5) 2_565
C07 C08 1.426(4) .
C08 C010 1.376(4) .
C08 C09 1.401(4) .
C09 N3 1.319(4) .
N3 N4 1.350(4) .
N4 C010 1.326(4) .
N4 C041 1.455(4) .
C041 C042 1.395(6) .
C042 C043 1.613(10) .
C043 C044 1.225(11) .
C1S C2S 1.527(13) .
C2S C3S 1.354(9) .
C2S C4S 1.369(9) 2_465
C3S C4S 1.342(9) .
C4S C2S 1.369(9) 2_465
