#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325632.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_4325632
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                100.497(5)
_cell_angle_beta                 102.830(5)
_cell_angle_gamma                104.479(5)
_cell_formula_units_Z            2
_cell_length_a                   10.527(3)
_cell_length_b                   13.119(4)
_cell_length_c                   13.907(4)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.23
_cell_volume                     1754.8(9)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11559
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             822
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)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         0.1765
_reflns_number_gt                4420
_reflns_number_total             7105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_37.cif
_cod_data_source_block           px240
_cod_original_cell_volume        1754.7(9)
_cod_database_code               4325632
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 0.0412(2) Uani 1 2 d S
O1 O 0.3461(4) 0.3540(2) 0.4603(2) 0.0631(8) Uani 1 1 d .
C1 C 0.1510(7) 0.2224(5) 0.4587(5) 0.0778(15) Uani 1 1 d .
F1 F 0.070(2) 0.2026(16) 0.3708(13) 0.153(10) Uani 0.50 1 d P
F2 F 0.223(3) 0.1593(14) 0.4649(19) 0.110(7) Uani 0.50 1 d P
F3 F 0.068(3) 0.199(2) 0.510(2) 0.113(8) Uani 0.50 1 d P
F3A F 0.114(3) 0.1802(15) 0.3612(15) 0.143(10) Uani 0.50 1 d P
F2A F 0.043(3) 0.213(2) 0.501(3) 0.133(10) Uani 0.50 1 d P
F1A F 0.212(3) 0.157(2) 0.501(2) 0.143(11) Uani 0.50 1 d P
C2 C 0.2401(5) 0.3407(3) 0.4876(3) 0.0571(11) Uani 1 1 d .
C3 C 0.1945(5) 0.4196(4) 0.5387(3) 0.0602(12) Uani 1 1 d .
H3A H 0.1139 0.3978 0.5582 0.072 Uiso 1 1 calc R
C4 C 0.2648(5) 0.5292(3) 0.5615(3) 0.0514(10) Uani 1 1 d .
C5 C 0.2063(6) 0.6086(5) 0.6163(5) 0.0717(15) Uani 1 1 d .
F4 F 0.308(3) 0.668(2) 0.7163(16) 0.087(4) Uani 0.50 1 d P
F5 F 0.0890(4) 0.5641(3) 0.6334(3) 0.1033(11) Uani 1 1 d .
F6 F 0.171(3) 0.673(3) 0.5455(19) 0.086(6) Uani 0.50 1 d P
F4A F 0.198(4) 0.685(3) 0.5815(19) 0.105(8) Uani 0.50 1 d P
F6A F 0.275(3) 0.661(2) 0.6894(17) 0.116(7) Uani 0.50 1 d P
O2 O 0.3708(3) 0.5743(2) 0.5407(2) 0.0543(8) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.0529(2) Uani 1 2 d S
O3 O 0.1447(3) -0.0666(2) -0.0080(2) 0.0567(8) Uani 1 1 d .
C6 C 0.3040(6) -0.1334(4) -0.0674(5) 0.0769(16) Uani 1 1 d .
F7 F 0.3838(4) -0.1103(3) 0.0251(3) 0.1170(13) Uani 1 1 d .
F8 F 0.3805(4) -0.1237(3) -0.1294(3) 0.1222(14) Uani 1 1 d .
F9 F 0.2340(4) -0.2380(3) -0.0898(3) 0.1277(15) Uani 1 1 d .
C7 C 0.2055(5) -0.0649(3) -0.0752(4) 0.0583(12) Uani 1 1 d .
C8 C 0.1920(6) -0.0129(4) -0.1524(4) 0.0766(16) Uani 1 1 d .
H8A H 0.2452 -0.0195 -0.1979 0.092 Uiso 1 1 calc R
C9 C 0.1028(6) 0.0494(3) -0.1663(4) 0.0660(14) Uani 1 1 d .
C10 C 0.0959(9) 0.1039(6) -0.2541(6) 0.0857(18) Uani 1 1 d .
F10 F -0.025(3) 0.0770(18) -0.3133(15) 0.140(13) Uani 0.50 1 d P
F11 F 0.118(2) 0.2078(10) -0.2217(13) 0.110(5) Uani 0.50 1 d P
F12 F 0.184(3) 0.094(3) -0.304(2) 0.177(9) Uani 0.50 1 d P
F10A F 0.198(3) 0.1913(19) -0.2283(16) 0.185(10) Uani 0.50 1 d P
F11A F -0.016(3) 0.124(3) -0.284(2) 0.173(15) Uani 0.50 1 d P
F12A F 0.096(2) 0.0396(10) -0.3378(9) 0.116(5) Uani 0.50 1 d P
O4 O 0.0250(3) 0.0677(2) -0.1136(2) 0.0622(8) Uani 1 1 d .
O01 O 0.4684(3) 0.5154(2) 0.3446(2) 0.0548(7) Uani 1 1 d .
N1 N 0.3644(4) 0.5325(2) 0.2871(3) 0.0559(10) Uani 1 1 d .
C01 C 0.3654(5) 0.6448(3) 0.2756(4) 0.0599(12) Uani 1 1 d .
C02 C 0.4654(6) 0.6766(4) 0.2149(4) 0.0825(17) Uani 1 1 d .
H02A H 0.4337 0.6262 0.1481 0.124 Uiso 1 1 calc R
H02B H 0.5547 0.6743 0.2503 0.124 Uiso 1 1 calc R
H02C H 0.4718 0.7497 0.2075 0.124 Uiso 1 1 calc R
C03 C 0.4143(6) 0.7242(3) 0.3808(4) 0.0706(14) Uani 1 1 d .
H03A H 0.5101 0.7334 0.4110 0.106 Uiso 1 1 calc R
H03B H 0.3610 0.6957 0.4239 0.106 Uiso 1 1 calc R
H03C H 0.4028 0.7939 0.3742 0.106 Uiso 1 1 calc R
C04 C 0.2161(6) 0.6232(3) 0.2192(4) 0.0689(14) Uani 1 1 d .
C05 C 0.1903(7) 0.6840(4) 0.1382(5) 0.109(2) Uani 1 1 d .
H05A H 0.2474 0.6744 0.0934 0.164 Uiso 1 1 calc R
H05B H 0.2121 0.7608 0.1702 0.164 Uiso 1 1 calc R
H05C H 0.0949 0.6559 0.0989 0.164 Uiso 1 1 calc R
C06 C 0.1242(6) 0.6327(5) 0.2911(5) 0.0963(19) Uani 1 1 d .
H06A H 0.1425 0.5921 0.3414 0.144 Uiso 1 1 calc R
H06B H 0.0289 0.6035 0.2516 0.144 Uiso 1 1 calc R
H06C H 0.1436 0.7086 0.3252 0.144 Uiso 1 1 calc R
N2 N 0.1761(5) 0.5032(3) 0.1682(3) 0.0699(11) Uani 1 1 d .
O02 O 0.0666(4) 0.4542(3) 0.0978(3) 0.1013(14) Uani 1 1 d .
C07 C 0.2633(5) 0.4567(3) 0.2170(4) 0.0566(11) Uani 1 1 d .
C08 C 0.2439(4) 0.3404(3) 0.1940(3) 0.0504(10) Uani 1 1 d .
C09 C 0.1336(5) 0.2578(3) 0.1208(3) 0.0585(12) Uani 1 1 d .
H09A H 0.0587 0.2697 0.0782 0.070 Uiso 1 1 calc R
N3 N 0.1514(4) 0.1615(3) 0.1210(3) 0.0553(9) Uani 1 1 d .
N4 N 0.2723(4) 0.1819(2) 0.1937(3) 0.0530(9) Uani 1 1 d .
C041 C 0.3192(6) 0.0907(4) 0.2180(4) 0.0789(16) Uani 1 1 d .
H04A H 0.2441 0.0395 0.2318 0.095 Uiso 1 1 calc R
H04B H 0.3371 0.0528 0.1573 0.095 Uiso 1 1 calc R
C042 C 0.4380(5) 0.1166(3) 0.3018(4) 0.0634(13) Uani 1 1 d .
H04C H 0.4210 0.1533 0.3635 0.076 Uiso 1 1 calc R
H04D H 0.5143 0.1672 0.2888 0.076 Uiso 1 1 calc R
C043 C 0.4780(6) 0.0179(4) 0.3202(4) 0.0801(16) Uani 1 1 d .
H04E H 0.4045 -0.0297 0.3386 0.096 Uiso 1 1 calc R
H04F H 0.4868 -0.0222 0.2565 0.096 Uiso 1 1 calc R
C044 C 0.6103(7) 0.0436(5) 0.4030(5) 0.098(2) Uani 1 1 d .
H04G H 0.6297 -0.0235 0.4104 0.148 Uiso 1 1 calc R
H04H H 0.6018 0.0815 0.4669 0.148 Uiso 1 1 calc R
H04I H 0.6843 0.0894 0.3847 0.148 Uiso 1 1 calc R
C010 C 0.3283(5) 0.2873(3) 0.2379(3) 0.0507(10) Uani 1 1 d .
H01A H 0.4108 0.3197 0.2899 0.061 Uiso 1 1 calc R
C1S C -0.3883(7) 0.5820(5) 0.0092(5) 0.0887(19) Uani 1 1 d .
H1SA H -0.3111 0.6399 0.0150 0.106 Uiso 1 1 calc R
C2S C -0.3745(7) 0.5056(7) 0.0617(5) 0.0908(18) Uani 1 1 d .
C3S C -0.2335(9) 0.5219(7) 0.1348(7) 0.166(4) Uani 1 1 d .
H3SA H -0.2384 0.4617 0.1668 0.250 Uiso 1 1 calc R
H3SB H -0.2072 0.5895 0.1868 0.250 Uiso 1 1 calc R
H3SC H -0.1663 0.5246 0.0969 0.250 Uiso 1 1 calc R
C4S C -0.4889(8) 0.4240(5) 0.0513(5) 0.0877(17) Uani 1 1 d .
H4SA H -0.4827 0.3704 0.0871 0.105 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
O2 Cu1 O2 179.999(1) . 2_666
O2 Cu1 O1 91.38(12) . 2_666
O2 Cu1 O1 88.62(12) 2_666 2_666
O2 Cu1 O1 88.62(12) . .
O2 Cu1 O1 91.38(12) 2_666 .
O1 Cu1 O1 180.0 2_666 .
O2 Cu1 O01 99.01(11) . .
O2 Cu1 O01 80.99(11) 2_666 .
O1 Cu1 O01 86.36(11) 2_666 .
O1 Cu1 O01 93.64(11) . .
O2 Cu1 O01 80.99(11) . 2_666
O2 Cu1 O01 99.01(11) 2_666 2_666
O1 Cu1 O01 93.64(11) 2_666 2_666
O1 Cu1 O01 86.36(11) . 2_666
O01 Cu1 O01 179.999(1) . 2_666
C2 O1 Cu1 124.3(3) . .
F2 C1 F1 112.9(17) . .
F2 C1 F3 107(2) . .
F1 C1 F3 101(2) . .
F2 C1 F3A 86.3(17) . .
F1 C1 F3A 28(2) . .
F3 C1 F3A 119.7(18) . .
F2 C1 F1A 24(2) . .
F1 C1 F1A 128.8(17) . .
F3 C1 F1A 86(2) . .
F3A C1 F1A 105.9(16) . .
F2 C1 F2A 121.4(18) . .
F1 C1 F2A 90.7(18) . .
F3 C1 F2A 15(3) . .
F3A C1 F2A 113.5(17) . .
F1A C1 F2A 100.5(19) . .
F2 C1 C2 111.2(12) . .
F1 C1 C2 108.3(11) . .
F3 C1 C2 115.9(13) . .
F3A C1 C2 112.2(9) . .
F1A C1 C2 113.9(15) . .
F2A C1 C2 110.2(14) . .
F3A F1 C1 79(3) . .
F1A F2 C1 87(5) . .
F1A F2 F3A 126(6) . .
C1 F2 F3A 47.9(11) . .
F1 F3A C1 73(3) . .
F1 F3A F2 116(3) . .
C1 F3A F2 45.8(11) . .
F2 F1A C1 69(4) . .
O1 C2 C3 127.9(4) . .
O1 C2 C1 113.8(5) . .
C3 C2 C1 118.2(5) . .
C4 C3 C2 121.6(4) . .
O2 C4 C3 129.0(4) . .
O2 C4 C5 113.3(4) . .
C3 C4 C5 117.7(4) . .
F6A C5 F4A 93(2) . .
F6A C5 F5 106.5(18) . .
F4A C5 F5 109.0(18) . .
F6A C5 F6 111(2) . .
F4A C5 F6 18(3) . .
F5 C5 F6 103.7(15) . .
F6A C5 F4 8(3) . .
F4A C5 F4 99.2(18) . .
F5 C5 F4 108.1(12) . .
F6 C5 F4 117.3(17) . .
F6A C5 C4 114.8(19) . .
F4A C5 C4 116.5(14) . .
F5 C5 C4 115.0(5) . .
F6 C5 C4 105.4(10) . .
F4 C5 C4 107.6(14) . .
F4A F6 C5 51(7) . .
F6 F4A C5 111(8) . .
F6 F4A F6A 152(8) . .
C5 F4A F6A 41.0(12) . .
C5 F6A F4A 46.4(16) . .
C4 O2 Cu1 124.9(3) . .
O3 Cu2 O3 180.0 . 2
O3 Cu2 O4 92.57(13) . .
O3 Cu2 O4 87.43(13) 2 .
O3 Cu2 O4 87.43(13) . 2
O3 Cu2 O4 92.57(13) 2 2
O4 Cu2 O4 180.0 . 2
O3 Cu2 N3 86.45(12) . 2
O3 Cu2 N3 93.55(12) 2 2
O4 Cu2 N3 89.37(12) . 2
O4 Cu2 N3 90.63(12) 2 2
O3 Cu2 N3 93.55(12) . .
O3 Cu2 N3 86.45(12) 2 .
O4 Cu2 N3 90.63(12) . .
O4 Cu2 N3 89.37(12) 2 .
N3 Cu2 N3 180.0 2 .
C7 O3 Cu2 124.5(3) . .
F7 C6 F8 108.2(5) . .
F7 C6 F9 106.2(5) . .
F8 C6 F9 106.5(4) . .
F7 C6 C7 111.6(4) . .
F8 C6 C7 113.9(5) . .
F9 C6 C7 109.9(5) . .
C6 F9 O02 150.8(3) . 2
O3 C7 C8 128.4(5) . .
O3 C7 C6 112.4(4) . .
C8 C7 C6 119.2(4) . .
C7 C8 C9 122.9(4) . .
O4 C9 C8 127.5(5) . .
O4 C9 C10 113.7(5) . .
C8 C9 C10 118.7(5) . .
F10 C10 F10A 132.6(14) . .
F10 C10 F11A 29.4(16) . .
F10A C10 F11A 110.8(15) . .
F10 C10 F11 100.2(13) . .
F10A C10 F11 42.4(12) . .
F11A C10 F11 72.2(15) . .
F10 C10 F12 111.6(16) . .
F10A C10 F12 68.5(12) . .
F11A C10 F12 127.6(14) . .
F11 C10 F12 105.7(12) . .
F10 C10 F12A 74.0(14) . .
F10A C10 F12A 110.2(12) . .
F11A C10 F12A 100.1(16) . .
F11 C10 F12A 135.3(9) . .
F12 C10 F12A 43.8(13) . .
F10 C10 C9 112.4(10) . .
F10A C10 C9 109.1(12) . .
F11A C10 C9 114.2(11) . .
F11 C10 C9 110.9(9) . .
F12 C10 C9 114.8(9) . .
F12A C10 C9 112.2(8) . .
F11A F10 C10 75(4) . .
F11A F10 F12A 122(5) . .
C10 F10 F12A 54.1(13) . .
F10A F11 C10 68.2(15) . .
F10A F11 F11A 116(2) . .
C10 F11 F11A 52.8(11) . .
F12A F12 C10 69.1(13) . .
F12A F12 F10A 122(2) . .
C10 F12 F10A 55.7(9) . .
F11 F10A C10 69.4(16) . .
F11 F10A F12 118(3) . .
C10 F10A F12 55.8(10) . .
F10 F11A C10 76(4) . .
F10 F11A F11 128(5) . .
C10 F11A F11 54.9(13) . .
F12 F12A C10 67.1(14) . .
F12 F12A F10 112.3(19) . .
C10 F12A F10 52.0(10) . .
C9 O4 Cu2 123.6(3) . .
N1 O01 Cu1 128.3(3) . .
O01 N1 C07 124.9(3) . .
O01 N1 C01 121.8(4) . .
C07 N1 C01 111.6(4) . .
O01 N1 O02 153.8(2) . .
C07 N1 O02 28.9(2) . .
C01 N1 O02 83.3(3) . .
N1 C01 C02 106.5(4) . .
N1 C01 C03 109.4(4) . .
C02 C01 C03 109.8(4) . .
N1 C01 C04 100.5(3) . .
C02 C01 C04 114.9(5) . .
C03 C01 C04 115.0(4) . .
N1 C01 O02 71.8(2) . .
C02 C01 O02 106.1(3) . .
C03 C01 O02 141.7(3) . .
C04 C01 O02 33.8(2) . .
C01 C02 O02 53.8(3) . .
N2 C04 C05 108.7(4) . .
N2 C04 C01 100.9(4) . .
C05 C04 C01 115.6(4) . .
N2 C04 C06 105.4(4) . .
C05 C04 C06 111.7(5) . .
C01 C04 C06 113.3(5) . .
N2 C04 O02 25.8(2) . .
C05 C04 O02 89.7(3) . .
C01 C04 O02 125.9(3) . .
C06 C04 O02 97.6(3) . .
C04 C05 O02 58.5(3) . .
C04 C05 O02 119.1(3) . 2_565
O02 C05 O02 61.25(16) . 2_565
C04 C06 O02 52.3(3) . .
O02 N2 C07 126.4(4) . .
O02 N2 C04 122.7(4) . .
C07 N2 C04 110.4(4) . .
N2 O02 C07 27.8(2) . .
N2 O02 C04 31.4(2) . .
C07 O02 C04 59.02(18) . .
N2 O02 C05 58.7(2) . .
C07 O02 C05 85.7(2) . .
C04 O02 C05 31.82(16) . .
N2 O02 C09 85.5(3) . .
C07 O02 C09 57.74(15) . .
C04 O02 C09 116.6(2) . .
C05 O02 C09 141.3(2) . .
N2 O02 C08 57.3(2) . .
C07 O02 C08 29.54(13) . .
C04 O02 C08 88.48(18) . .
C05 O02 C08 114.3(2) . .
C09 O02 C08 28.20(12) . .
N2 O02 C06 49.5(3) . .
C07 O02 C06 70.46(19) . .
C04 O02 C06 30.09(16) . .
C05 O02 C06 50.45(19) . .
C09 O02 C06 117.7(2) . .
C08 O02 C06 94.96(18) . .
N2 O02 O02 126.7(3) . 2_565
C07 O02 O02 147.3(3) . 2_565
C04 O02 O02 101.50(19) . 2_565
C05 O02 O02 70.02(16) . 2_565
C09 O02 O02 135.6(2) . 2_565
C08 O02 O02 152.3(3) . 2_565
C06 O02 O02 106.7(2) . 2_565
N2 O02 N1 12.0(2) . .
C07 O02 N1 15.80(12) . .
C04 O02 N1 43.26(14) . .
C05 O02 N1 70.43(16) . .
C09 O02 N1 73.54(14) . .
C08 O02 N1 45.34(11) . .
C06 O02 N1 57.78(15) . .
O02 O02 N1 136.7(2) 2_565 .
N2 O02 C01 13.1(2) . .
C07 O02 C01 40.53(14) . .
C04 O02 C01 20.30(14) . .
C05 O02 C01 45.57(14) . .
C09 O02 C01 98.10(16) . .
C08 O02 C01 69.95(13) . .
C06 O02 C01 44.87(14) . .
O02 O02 C01 114.03(18) 2_565 .
N1 O02 C01 24.94(9) . .
N2 O02 C05 166.6(4) . 2_565
C07 O02 C05 147.7(2) . 2_565
C04 O02 C05 149.95(18) . 2_565
C05 O02 C05 118.75(16) . 2_565
C09 O02 C05 92.43(16) . 2_565
C08 O02 C05 119.75(17) . 2_565
C06 O02 C05 141.0(2) . 2_565
O02 O02 C05 48.74(14) 2_565 2_565
N1 O02 C05 161.22(19) . 2_565
C01 O02 C05 160.02(17) . 2_565
N2 O02 C3S 115.7(4) . .
C07 O02 C3S 130.2(3) . .
C04 O02 C3S 91.3(2) . .
C05 O02 C3S 85.5(2) . .
C09 O02 C3S 126.6(2) . .
C08 O02 C3S 135.3(2) . .
C06 O02 C3S 66.3(2) . .
O02 O02 C3S 70.9(2) 2_565 .
N1 O02 C3S 122.3(2) . .
C01 O02 C3S 110.2(2) . .
C05 O02 C3S 76.0(2) 2_565 .
N2 O02 F9 130.8(3) . 2
C07 O02 F9 112.49(18) . 2
C04 O02 F9 136.3(2) . 2
C05 O02 F9 145.9(2) . 2
C09 O02 F9 68.53(13) . 2
C08 O02 F9 90.15(14) . 2
C06 O02 F9 106.87(19) . 2
O02 O02 F9 99.63(19) 2_565 2
N1 O02 F9 123.16(14) . 2
C01 O02 F9 140.28(16) . 2
C05 O02 F9 59.59(14) 2_565 2
C3S O02 F9 60.62(17) . 2
N2 O02 C3S 96.1(3) . 2_565
C07 O02 C3S 96.9(2) . 2_565
C04 O02 C3S 98.3(2) . 2_565
C05 O02 C3S 77.7(2) . 2_565
C09 O02 C3S 93.37(18) . 2_565
C08 O02 C3S 95.60(18) . 2_565
C06 O02 C3S 126.6(2) . 2_565
O02 O02 C3S 57.64(18) 2_565 2_565
N1 O02 C3S 97.15(17) . 2_565
C01 O02 C3S 91.62(17) . 2_565
C05 O02 C3S 70.75(18) 2_565 2_565
C3S O02 C3S 128.53(17) . 2_565
F9 O02 C3S 125.24(18) 2 2_565
N2 O02 C1S 71.5(3) . 2_565
C07 O02 C1S 62.98(19) . 2_565
C04 O02 C1S 89.60(19) . 2_565
C05 O02 C1S 87.0(2) . 2_565
C09 O02 C1S 66.42(16) . 2_565
C08 O02 C1S 60.64(16) . 2_565
C06 O02 C1S 118.30(18) . 2_565
O02 O02 C1S 93.3(2) 2_565 2_565
N1 O02 C1S 67.68(14) . 2_565
C01 O02 C1S 73.53(14) . 2_565
C05 O02 C1S 95.52(18) 2_565 2_565
C3S O02 C1S 164.0(2) . 2_565
F9 O02 C1S 126.75(14) 2 2_565
C3S O02 C1S 35.75(16) 2_565 2_565
N2 O02 C02 27.3(3) . .
C07 O02 C02 46.86(15) . .
C04 O02 C02 33.07(16) . .
C05 O02 C02 42.87(16) . .
C09 O02 C02 98.50(16) . .
C08 O02 C02 72.70(14) . .
C06 O02 C02 62.33(15) . .
O02 O02 C02 101.93(18) 2_565 .
N1 O02 C02 34.93(10) . .
C01 O02 C02 20.14(10) . .
C05 O02 C02 141.17(18) 2_565 .
C3S O02 C02 123.14(19) . .
F9 O02 C02 157.96(15) 2 .
C3S O02 C02 71.49(16) 2_565 .
C1S O02 C02 56.53(12) 2_565 .
N1 C07 N2 109.5(4) . .
N1 C07 C08 126.7(4) . .
N2 C07 C08 123.8(4) . .
N1 C07 O02 135.3(3) . .
N2 C07 O02 25.8(2) . .
C08 C07 O02 98.0(3) . .
C010 C08 C09 105.3(4) . .
C010 C08 C07 127.5(4) . .
C09 C08 C07 127.2(4) . .
C010 C08 O02 179.0(3) . .
C09 C08 O02 74.8(3) . .
C07 C08 O02 52.4(2) . .
N3 C09 C08 110.0(4) . .
N3 C09 O02 172.8(4) . .
C08 C09 O02 77.0(3) . .
C09 N3 N4 105.4(3) . .
C09 N3 Cu2 121.6(3) . .
N4 N3 Cu2 132.7(2) . .
C010 N4 N3 111.8(3) . .
C010 N4 C041 128.5(4) . .
N3 N4 C041 119.6(3) . .
C042 C041 N4 116.9(4) . .
C041 C042 C043 112.8(4) . .
C044 C043 C042 114.0(4) . .
N4 C010 C08 107.5(4) . .
C4S C1S C2S 121.1(6) 2_465 .
C4S C1S O02 123.7(4) 2_465 2_565
C2S C1S O02 89.6(4) . 2_565
C4S C2S C1S 117.3(6) . .
C4S C2S C3S 124.3(7) . .
C1S C2S C3S 118.3(8) . .
C2S C3S O02 132.8(5) . .
C2S C3S O02 89.2(5) . 2_565
O02 C3S O02 51.47(17) . 2_565
C2S C4S C1S 121.6(6) . 2_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.981(3) .
Cu1 O2 1.981(3) 2_666
Cu1 O1 2.065(3) 2_666
Cu1 O1 2.065(3) .
Cu1 O01 2.167(3) .
Cu1 O01 2.167(3) 2_666
O1 C2 1.240(5) .
C1 F2 1.25(2) .
C1 F1 1.264(19) .
C1 F3 1.26(2) .
C1 F3A 1.297(19) .
C1 F1A 1.34(3) .
C1 F2A 1.39(3) .
C1 C2 1.526(7) .
F1 F3A 0.63(4) .
F2 F1A 0.54(4) .
F2 F3A 1.74(4) .
C2 C3 1.392(6) .
C3 C4 1.384(6) .
C4 O2 1.246(5) .
C4 C5 1.511(7) .
C5 F6A 1.094(19) .
C5 F4A 1.21(3) .
C5 F5 1.320(6) .
C5 F6 1.46(3) .
C5 F4 1.488(18) .
F6 F4A 0.49(5) .
F4A F6A 1.67(4) .
Cu2 O3 1.949(3) .
Cu2 O3 1.949(3) 2
Cu2 O4 1.983(3) .
Cu2 O4 1.983(3) 2
Cu2 N3 2.383(3) 2
Cu2 N3 2.383(3) .
O3 C7 1.245(5) .
C6 F7 1.305(7) .
C6 F8 1.307(6) .
C6 F9 1.327(6) .
C6 C7 1.531(7) .
F9 O02 3.649(6) 2
C7 C8 1.373(7) .
C8 C9 1.395(7) .
C9 O4 1.252(5) .
C9 C10 1.520(7) .
C10 F10 1.27(2) .
C10 F10A 1.288(17) .
C10 F11A 1.26(2) .
C10 F11 1.299(14) .
C10 F12 1.290(13) .
C10 F12A 1.308(16) .
F10 F11A 0.64(3) .
F10 F12A 1.55(3) .
F11 F10A 0.94(3) .
F11 F11A 1.51(3) .
F12 F12A 0.97(3) .
F12 F10A 1.45(2) .
O01 N1 1.300(4) .
N1 C07 1.315(5) .
N1 C01 1.508(5) .
N1 O02 3.398(6) .
C01 C02 1.515(6) .
C01 C03 1.527(6) .
C01 C04 1.522(7) .
C01 O02 3.553(7) .
C02 O02 4.230(7) .
C04 N2 1.513(6) .
C04 C05 1.510(7) .
C04 C06 1.547(7) .
C04 O02 2.440(6) .
C05 O02 2.863(6) .
C05 O02 3.579(8) 2_565
C06 O02 3.058(8) .
N2 O02 1.264(5) .
N2 C07 1.352(5) .
O02 C07 2.336(6) .
O02 C09 2.889(6) .
O02 C08 2.918(6) .
O02 O02 3.339(8) 2_565
O02 C05 3.579(8) 2_565
O02 C3S 3.605(10) .
O02 F9 3.649(6) 2
O02 C3S 4.033(11) 2_565
O02 C1S 4.084(8) 2_565
C07 C08 1.453(5) .
C08 C010 1.367(6) .
C08 C09 1.415(6) .
C09 N3 1.324(5) .
N3 N4 1.369(5) .
N4 C010 1.326(5) .
N4 C041 1.470(5) .
C041 C042 1.427(6) .
C042 C043 1.503(6) .
C043 C044 1.514(8) .
C1S C4S 1.352(8) 2_465
C1S C2S 1.360(8) .
C1S O02 4.084(8) 2_565
C2S C4S 1.356(9) .
C2S C3S 1.541(9) .
C3S O02 4.033(11) 2_565
C4S C1S 1.352(8) 2_465
