#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325660.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_4325660
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            'C57 H62 Cu2 F24 N8 O12'
_chemical_formula_weight         1634.23
_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                100.35(3)
_cell_angle_beta                 103.84(3)
_cell_angle_gamma                103.09(3)
_cell_formula_units_Z            1
_cell_length_a                   10.610(2)
_cell_length_b                   13.202(3)
_cell_length_c                   14.083(3)
_cell_measurement_temperature    290(2)
_cell_volume                     1807.7(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      290(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13991
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             830
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7940
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0893P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                3252
_reflns_number_total             7940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_65.cif
_cod_data_source_block           123krez290
_cod_original_cell_volume        1807.7(6)
_cod_database_code               4325660
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 0.05827(15) Uani 1 2 d S
O1 O 0.3551(2) 0.36249(14) 0.46946(14) 0.0712(6) Uani 1 1 d .
C1 C 0.1639(4) 0.2340(3) 0.4713(3) 0.0969(13) Uani 1 1 d .
F1 F 0.1296(6) 0.1892(4) 0.3758(4) 0.153(2) Uani 0.50 1 d P
F2 F 0.0816(6) 0.2154(5) 0.3788(5) 0.159(3) Uani 0.50 1 d P
F3 F 0.0813(7) 0.2171(4) 0.5309(4) 0.164(2) Uani 0.50 1 d P
F1A F 0.2341(3) 0.17182(18) 0.4974(3) 0.1813(14) Uani 1 1 d .
F3A F 0.0590(5) 0.2225(4) 0.4985(5) 0.137(2) Uani 0.50 1 d P
C2 C 0.2518(3) 0.3504(2) 0.4987(2) 0.0704(10) Uani 1 1 d .
C3 C 0.2070(3) 0.4296(2) 0.5465(2) 0.0772(10) Uani 1 1 d .
H3A H 0.1282 0.4100 0.5650 0.093 Uiso 1 1 calc R
C4 C 0.2750(3) 0.5365(2) 0.5677(2) 0.0646(9) Uani 1 1 d .
C5 C 0.2139(3) 0.6159(3) 0.6158(3) 0.0919(12) Uani 1 1 d .
F4 F 0.1055(2) 0.5752(2) 0.6393(2) 0.1654(10) Uani 1 1 d .
F5 F 0.3013(3) 0.6776(2) 0.70013(19) 0.1627(11) Uani 1 1 d .
F6 F 0.1854(3) 0.6806(2) 0.5615(2) 0.1610(9) Uani 1 1 d .
O2 O 0.38012(19) 0.57924(14) 0.54674(14) 0.0688(6) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.07080(17) Uani 1 2 d S
O3 O 0.0204(2) 0.06453(15) -0.11571(15) 0.0840(7) Uani 1 1 d .
C6 C 0.0810(5) 0.0901(3) -0.2613(3) 0.1196(15) Uani 1 1 d .
F7 F -0.0660(6) 0.0719(5) -0.3098(3) 0.159(2) Uani 0.50 1 d P
F7A F 0.2232(6) 0.1403(4) -0.2560(4) 0.168(2) Uani 0.50 1 d P
F9 F 0.0406(9) 0.0259(4) -0.3374(4) 0.241(4) Uani 0.50 1 d P
F9A F 0.1135(6) 0.0456(5) -0.3350(5) 0.155(2) Uani 0.50 1 d P
F8 F 0.0531(7) 0.1703(5) -0.2421(5) 0.231(3) Uani 0.50 1 d P
F8A F 0.1095(7) 0.1897(4) -0.2475(4) 0.144(3) Uani 0.50 1 d P
C7 C 0.0935(4) 0.0424(2) -0.1685(3) 0.0867(12) Uani 1 1 d .
C8 C 0.1829(4) -0.0185(3) -0.1532(3) 0.1044(12) Uani 1 1 d .
H8A H 0.2319 -0.0284 -0.1990 0.125 Uiso 1 1 calc R
C9 C 0.2031(3) -0.0657(2) -0.0722(3) 0.0806(11) Uani 1 1 d .
C10 C 0.3029(4) -0.1327(3) -0.0624(3) 0.1088(14) Uani 1 1 d .
F10 F 0.2359(3) -0.23417(19) -0.0839(3) 0.1771(12) Uani 1 1 d .
F12 F 0.3949(6) -0.0976(5) 0.0231(6) 0.203(4) Uani 0.50 1 d P
F12A F 0.3695(6) -0.1237(5) 0.0284(4) 0.153(2) Uani 0.50 1 d P
F11 F 0.3767(3) -0.1268(2) -0.1237(2) 0.1682(10) Uani 1 1 d .
O4 O 0.1468(2) -0.06315(14) -0.00369(14) 0.0719(6) Uani 1 1 d .
O01 O 0.4474(2) 0.51338(14) 0.33766(15) 0.0736(7) Uani 1 1 d .
N1 N 0.3394(2) 0.52864(17) 0.28244(18) 0.0678(8) Uani 1 1 d .
C01 C 0.3333(3) 0.6388(2) 0.2690(2) 0.0711(10) Uani 1 1 d .
C02 C 0.4253(4) 0.6679(3) 0.2038(3) 0.1098(14) Uani 1 1 d .
H02A H 0.3886 0.6193 0.1380 0.165 Uiso 1 1 calc R
H02B H 0.5139 0.6627 0.2347 0.165 Uiso 1 1 calc R
H02C H 0.4313 0.7400 0.1976 0.165 Uiso 1 1 calc R
C03 C 0.3882(4) 0.7183(2) 0.3726(2) 0.0888(12) Uani 1 1 d .
H03A H 0.4837 0.7281 0.3982 0.133 Uiso 1 1 calc R
H03B H 0.3433 0.6907 0.4181 0.133 Uiso 1 1 calc R
H03C H 0.3722 0.7859 0.3666 0.133 Uiso 1 1 calc R
C04 C 0.1802(4) 0.6148(2) 0.2164(2) 0.0821(11) Uani 1 1 d .
C05 C 0.0974(4) 0.6255(3) 0.2921(3) 0.1079(14) Uani 1 1 d .
H05A H 0.0035 0.6103 0.2560 0.162 Uiso 1 1 calc R
H05B H 0.1290 0.6972 0.3344 0.162 Uiso 1 1 calc R
H05C H 0.1080 0.5755 0.3332 0.162 Uiso 1 1 calc R
C06 C 0.1409(4) 0.6734(3) 0.1362(3) 0.1228(17) Uani 1 1 d .
H06A H 0.0441 0.6549 0.1110 0.184 Uiso 1 1 calc R
H06B H 0.1774 0.6532 0.0819 0.184 Uiso 1 1 calc R
H06C H 0.1763 0.7494 0.1648 0.184 Uiso 1 1 calc R
N2 N 0.1440(3) 0.49712(18) 0.16950(19) 0.0829(9) Uani 1 1 d .
O02 O 0.0297(3) 0.44672(19) 0.1060(2) 0.1226(11) Uani 1 1 d .
C07 C 0.2364(3) 0.4527(2) 0.2156(2) 0.0694(10) Uani 1 1 d .
C08 C 0.2238(3) 0.3393(2) 0.1944(2) 0.0681(10) Uani 1 1 d .
C09 C 0.1202(3) 0.2577(2) 0.1213(2) 0.0780(11) Uani 1 1 d .
H09A H 0.0451 0.2680 0.0784 0.094 Uiso 1 1 calc R
N3 N 0.1444(3) 0.16331(18) 0.12188(19) 0.0776(9) Uani 1 1 d .
N4 N 0.2647(3) 0.18421(18) 0.19325(18) 0.0772(9) Uani 1 1 d .
C041 C 0.3197(4) 0.0967(3) 0.2140(3) 0.1241(17) Uani 1 1 d .
H04A H 0.2457 0.0392 0.2159 0.149 Uiso 1 1 calc R
H04B H 0.3494 0.0704 0.1568 0.149 Uiso 1 1 calc R
C042 C 0.4255(4) 0.1141(3) 0.3006(3) 0.1194(16) Uani 1 1 d .
H04C H 0.3977 0.1421 0.3583 0.143 Uiso 1 1 calc R
H04D H 0.5016 0.1693 0.2981 0.143 Uiso 1 1 calc R
C043 C 0.4738(5) 0.0186(3) 0.3184(3) 0.148(2) Uani 1 1 d .
H04E H 0.4044 -0.0298 0.3360 0.178 Uiso 1 1 calc R
H04F H 0.4821 -0.0189 0.2553 0.178 Uiso 1 1 calc R
C044 C 0.5969(6) 0.0391(4) 0.3933(4) 0.191(3) Uani 1 1 d .
H04G H 0.6187 -0.0271 0.3966 0.286 Uiso 1 1 calc R
H04H H 0.5890 0.0720 0.4574 0.286 Uiso 1 1 calc R
H04I H 0.6673 0.0865 0.3772 0.286 Uiso 1 1 calc R
C010 C 0.3147(3) 0.28932(19) 0.23819(18) 0.0737(10) Uani 1 1 d .
H01A H 0.3954 0.3222 0.2893 0.088 Uiso 1 1 calc R
C1S C 0.4497(3) 0.41549(19) 0.00866(18) 0.166(5) Uani 0.50 1 d PRD
C2S C 0.5593(3) 0.50693(19) 0.03974(18) 0.110(3) Uani 0.50 1 d PRD
C3S C 0.5541(3) 0.59215(19) -0.00498(18) 0.389(9) Uani 0.50 1 d PRD
C4S C 0.4392(3) 0.58595(19) -0.08077(18) 0.367(6) Uani 0.50 1 d PRD
H4SA H 0.4356 0.6448 -0.1117 0.440 Uiso 0.50 1 d PR
C5S C 0.3296(3) 0.49452(19) -0.11185(18) 0.367(13) Uani 0.50 1 d PR
H5SA H 0.2503 0.4902 -0.1642 0.441 Uiso 0.50 1 d PR
C6S C 0.3348(3) 0.40929(19) -0.06713(18) 0.274(9) Uani 0.50 1 d PRD
H6SA H 0.2591 0.3461 -0.0886 0.328 Uiso 0.50 1 d PR
C11S C 0.4654(3) 0.31933(19) 0.04268(18) 0.258(5) Uani 0.50 1 d PRD
H11A H 0.5494 0.3370 0.0949 0.387 Uiso 0.50 1 d PR
H11B H 0.3918 0.2926 0.0684 0.387 Uiso 0.50 1 d PR
H11C H 0.4652 0.2653 -0.0131 0.387 Uiso 0.50 1 d PR
C21S C 0.6972(3) 0.49430(19) 0.08362(18) 0.249(9) Uani 0.50 1 d PRD
H21A H 0.7637 0.5628 0.1020 0.373 Uiso 0.50 1 d PR
H21B H 0.6982 0.4669 0.1424 0.373 Uiso 0.50 1 d PR
H21C H 0.7176 0.4452 0.0344 0.373 Uiso 0.50 1 d PR
C31S C 0.6693(3) 0.68807(19) 0.02829(18) 0.250(7) Uani 0.50 1 d PRD
H31A H 0.7394 0.6790 0.0807 0.375 Uiso 0.50 1 d PR
H31B H 0.7029 0.6992 -0.0277 0.375 Uiso 0.50 1 d PR
H31C H 0.6413 0.7491 0.0537 0.375 Uiso 0.50 1 d PR
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(2) 2_666 .
O2 Cu1 O1 90.30(8) 2_666 .
O2 Cu1 O1 89.70(8) . .
O2 Cu1 O1 89.70(8) 2_666 2_666
O2 Cu1 O1 90.30(8) . 2_666
O1 Cu1 O1 180.000(2) . 2_666
O2 Cu1 O01 81.97(8) 2_666 .
O2 Cu1 O01 98.03(8) . .
O1 Cu1 O01 93.51(8) . .
O1 Cu1 O01 86.49(8) 2_666 .
O2 Cu1 O01 98.03(8) 2_666 2_666
O2 Cu1 O01 81.97(8) . 2_666
O1 Cu1 O01 86.49(8) . 2_666
O1 Cu1 O01 93.51(8) 2_666 2_666
O01 Cu1 O01 180.00(3) . 2_666
C2 O1 Cu1 125.67(19) . .
F3A C1 F1A 114.1(5) . .
F3A C1 F1 108.2(5) . .
F1A C1 F1 94.8(4) . .
F3A C1 F2 85.4(5) . .
F1A C1 F2 122.9(4) . .
F1 C1 F2 30.2(5) . .
F3A C1 F3 20.9(4) . .
F1A C1 F3 97.3(4) . .
F1 C1 F3 124.1(4) . .
F2 C1 F3 105.4(5) . .
F3A C1 C2 114.1(4) . .
F1A C1 C2 111.2(3) . .
F1 C1 C2 112.9(4) . .
F2 C1 C2 106.9(4) . .
F3 C1 C2 112.7(4) . .
F2 F1 C1 77.7(8) . .
F1 F2 C1 72.1(7) . .
F1 F2 F3A 107.5(10) . .
C1 F2 F3A 45.4(3) . .
C1 F3A F2 49.2(4) . .
O1 C2 C3 127.2(3) . .
O1 C2 C1 114.3(3) . .
C3 C2 C1 118.4(3) . .
C4 C3 C2 122.1(3) . .
O2 C4 C3 128.7(3) . .
O2 C4 C5 113.5(3) . .
C3 C4 C5 117.6(3) . .
F6 C5 F4 107.1(3) . .
F6 C5 F5 104.9(3) . .
F4 C5 F5 105.9(3) . .
F6 C5 C4 112.7(3) . .
F4 C5 C4 115.6(3) . .
F5 C5 C4 109.9(3) . .
C4 O2 Cu1 124.31(19) . .
O4 Cu2 O4 180.0 . 2
O4 Cu2 O3 92.58(9) . .
O4 Cu2 O3 87.42(9) 2 .
O4 Cu2 O3 87.42(9) . 2
O4 Cu2 O3 92.58(9) 2 2
O3 Cu2 O3 180.0 . 2
O4 Cu2 N3 93.85(9) . .
O4 Cu2 N3 86.15(9) 2 .
O3 Cu2 N3 91.81(8) . .
O3 Cu2 N3 88.19(8) 2 .
O4 Cu2 N3 86.15(9) . 2
O4 Cu2 N3 93.85(9) 2 2
O3 Cu2 N3 88.19(8) . 2
O3 Cu2 N3 91.81(8) 2 2
N3 Cu2 N3 179.999(2) . 2
C7 O3 Cu2 123.3(2) . .
F9 C6 F8 127.3(7) . .
F9 C6 F8A 127.9(6) . .
F8 C6 F8A 29.7(5) . .
F9 C6 F9A 35.8(6) . .
F8 C6 F9A 132.8(6) . .
F8A C6 F9A 112.7(5) . .
F9 C6 F7A 103.5(6) . .
F8 C6 F7A 96.0(5) . .
F8A C6 F7A 66.7(4) . .
F9A C6 F7A 67.9(4) . .
F9 C6 F7 67.5(6) . .
F8 C6 F7 70.7(5) . .
F8A C6 F7 94.6(5) . .
F9A C6 F7 100.0(4) . .
F7A C6 F7 148.8(5) . .
F9 C6 C7 113.6(4) . .
F8 C6 C7 108.2(5) . .
F8A C6 C7 118.5(4) . .
F9A C6 C7 118.6(5) . .
F7A C6 C7 103.8(4) . .
F7 C6 C7 107.1(4) . .
C6 F7 F9 45.6(3) . .
C6 F7 F8 44.9(3) . .
F9 F7 F8 85.9(5) . .
C6 F7A F8A 49.3(3) . .
C6 F7A F9A 49.2(3) . .
F8A F7A F9A 86.2(4) . .
F9A F9 C6 79.5(7) . .
F9A F9 F7 137.7(9) . .
C6 F9 F7 66.9(5) . .
F9 F9A C6 64.7(7) . .
F9 F9A F7A 127.4(9) . .
C6 F9A F7A 63.0(4) . .
F8A F8 C6 82.5(10) . .
F8A F8 F7 130.2(11) . .
C6 F8 F7 64.4(4) . .
F8 F8A C6 67.9(8) . .
F8 F8A F7A 130.9(11) . .
C6 F8A F7A 64.0(4) . .
O3 C7 C8 127.7(3) . .
O3 C7 C6 114.7(3) . .
C8 C7 C6 117.6(4) . .
C7 C8 C9 122.9(4) . .
O4 C9 C8 128.4(3) . .
O4 C9 C10 112.5(3) . .
C8 C9 C10 119.1(3) . .
F12A C10 F12 18.8(5) . .
F12A C10 F11 113.8(4) . .
F12 C10 F11 100.6(5) . .
F12A C10 F10 98.1(4) . .
F12 C10 F10 115.4(5) . .
F11 C10 F10 105.1(3) . .
F12A C10 C9 113.9(4) . .
F12 C10 C9 111.5(4) . .
F11 C10 C9 114.9(4) . .
F10 C10 C9 109.2(3) . .
C9 O4 Cu2 124.1(2) . .
N1 O01 Cu1 130.09(18) . .
O01 N1 C07 125.6(2) . .
O01 N1 C01 121.9(2) . .
C07 N1 C01 110.9(2) . .
N1 C01 C02 106.0(3) . .
N1 C01 C03 108.6(2) . .
C02 C01 C03 109.8(2) . .
N1 C01 C04 100.1(2) . .
C02 C01 C04 115.1(3) . .
C03 C01 C04 116.1(3) . .
N2 C04 C06 109.9(3) . .
N2 C04 C05 105.3(3) . .
C06 C04 C05 110.4(3) . .
N2 C04 C01 100.9(3) . .
C06 C04 C01 116.6(3) . .
C05 C04 C01 112.7(3) . .
O02 N2 C07 126.2(2) . .
O02 N2 C04 121.9(3) . .
C07 N2 C04 111.1(2) . .
N1 C07 N2 109.9(2) . .
N1 C07 C08 125.5(3) . .
N2 C07 C08 124.5(2) . .
C010 C08 C09 105.6(2) . .
C010 C08 C07 127.3(2) . .
C09 C08 C07 127.1(3) . .
N3 C09 C08 110.1(3) . .
C09 N3 N4 106.0(2) . .
C09 N3 Cu2 121.9(2) . .
N4 N3 Cu2 131.81(19) . .
C010 N4 N3 111.2(2) . .
C010 N4 C041 128.9(3) . .
N3 N4 C041 119.9(2) . .
C042 C041 N4 119.8(3) . .
C041 C042 C043 116.6(3) . .
C044 C043 C042 116.8(4) . .
N4 C010 C08 107.1(2) . .
C3S C1S C2S 121(3) 2_665 2_665
C3S C1S C4S 102(3) 2_665 2_665
C2S C1S C4S 125.9(4) 2_665 2_665
C3S C1S C2S 147(3) 2_665 .
C2S C1S C2S 62.8(2) 2_665 .
C4S C1S C2S 63.4(2) 2_665 .
C3S C1S C6S 74(3) 2_665 .
C2S C1S C6S 57.3(2) 2_665 .
C4S C1S C6S 176.0(2) 2_665 .
C2S C1S C6S 120.0 . .
C3S C1S C11S 50(3) 2_665 .
C2S C1S C11S 167.9(2) 2_665 .
C4S C1S C11S 56.5(2) 2_665 .
C2S C1S C11S 119.3 . .
C6S C1S C11S 119.8 . .
C3S C1S C31S 31(3) 2_665 2_665
C2S C1S C31S 117.5(3) 2_665 2_665
C4S C1S C31S 116.2(4) 2_665 2_665
C2S C1S C31S 177.9(2) . 2_665
C6S C1S C31S 60.4(2) . 2_665
C11S C1S C31S 60.0(2) . 2_665
C6S C2S C1S 63.4(2) 2_665 2_665
C6S C2S C5S 62.6(2) 2_665 2_665
C1S C2S C5S 125.9(4) 2_665 2_665
C6S C2S C3S 60.7(2) 2_665 .
C1S C2S C3S 3.50(19) 2_665 .
C5S C2S C3S 123.3(2) 2_665 .
C6S C2S C1S 177.6(2) 2_665 .
C1S C2S C1S 117.2(2) 2_665 .
C5S C2S C1S 116.6(2) 2_665 .
C3S C2S C1S 120.0 . .
C6S C2S C2S 123.8(4) 2_665 2_665
C1S C2S C2S 60.5(2) 2_665 2_665
C5S C2S C2S 172.2(4) 2_665 2_665
C3S C2S C2S 63.3(2) . 2_665
C1S C2S C2S 56.8(2) . 2_665
C6S C2S C4S 121.7(4) 2_665 2_665
C1S C2S C4S 173.3(4) 2_665 2_665
C5S C2S C4S 59.1(2) 2_665 2_665
C3S C2S C4S 176.76(18) . 2_665
C1S C2S C4S 57.50(19) . 2_665
C2S C2S C4S 114.1(3) 2_665 2_665
C6S C2S C3S 175.6(5) 2_665 2_665
C1S C2S C3S 117.8(4) 2_665 2_665
C5S C2S C3S 115.9(4) 2_665 2_665
C3S C2S C3S 120.6(2) . 2_665
C1S C2S C3S 2.1(2) . 2_665
C2S C2S C3S 57.36(18) 2_665 2_665
C4S C2S C3S 56.80(19) 2_665 2_665
C6S C2S C21S 60.8(2) 2_665 .
C1S C2S C21S 118.4(2) 2_665 .
C5S C2S C21S 21.8(2) 2_665 .
C3S C2S C21S 117.0 . .
C1S C2S C21S 117.6 . .
C2S C2S C21S 154.2(2) 2_665 .
C4S C2S C21S 64.4(2) 2_665 .
C3S C2S C21S 116.1(2) 2_665 .
C1S C3S C6S 102(3) 2_665 2_665
C1S C3S C2S 56(3) 2_665 .
C6S C3S C2S 56.7(2) 2_665 .
C1S C3S C4S 74(3) 2_665 .
C6S C3S C4S 176.0(2) 2_665 .
C2S C3S C4S 120.0 . .
C1S C3S C11S 127(3) 2_665 2_665
C6S C3S C11S 126.2(3) 2_665 2_665
C2S C3S C11S 171.5(2) . 2_665
C4S C3S C11S 57.44(19) . 2_665
C1S C3S C31S 147(3) 2_665 .
C6S C3S C31S 63.1(2) 2_665 .
C2S C3S C31S 119.7 . .
C4S C3S C31S 120.3 . .
C11S C3S C31S 63.4(2) 2_665 .
C1S C3S C2S 31(3) 2_665 2_665
C6S C3S C2S 115.9(4) 2_665 2_665
C2S C3S C2S 59.4(2) . 2_665
C4S C3S C2S 60.7(2) . 2_665
C11S C3S C2S 117.7(4) 2_665 2_665
C31S C3S C2S 178.0(2) . 2_665
C11S C4S C1S 65.5(2) 2_665 2_665
C11S C4S C5S 171.5(2) 2_665 .
C1S C4S C5S 116.6(2) 2_665 .
C11S C4S C3S 61.8(2) 2_665 .
C1S C4S C3S 4.0(2) 2_665 .
C5S C4S C3S 120.0 . .
C11S C4S C2S 123.9(4) 2_665 2_665
C1S C4S C2S 59.1(2) 2_665 2_665
C5S C4S C2S 57.50(19) . 2_665
C3S C4S C2S 62.54(19) . 2_665
C11S C4S C21S 151.2(4) 2_665 2_665
C1S C4S C21S 114.5(4) 2_665 2_665
C5S C4S C21S 20.53(18) . 2_665
C3S C4S C21S 116.85(19) . 2_665
C2S C4S C21S 59.54(19) 2_665 2_665
C21S C5S C2S 93.2(6) 2_665 2_665
C21S C5S C4S 98.7(5) 2_665 .
C2S C5S C4S 63.4(2) 2_665 .
C21S C5S C6S 82.9(5) 2_665 .
C2S C5S C6S 56.7(2) 2_665 .
C4S C5S C6S 120.0 . .
C2S C6S C3S 62.6(2) 2_665 2_665
C2S C6S C5S 60.7(2) 2_665 .
C3S C6S C5S 123.3(2) 2_665 .
C2S C6S C1S 59.3(2) 2_665 .
C3S C6S C1S 4.0(2) 2_665 .
C5S C6S C1S 120.0 . .
C2S C6S C21S 66.4(2) 2_665 2_665
C3S C6S C21S 123.7(3) 2_665 2_665
C5S C6S C21S 22.8(2) . 2_665
C1S C6S C21S 119.75(19) . 2_665
C2S C6S C31S 124.0(4) 2_665 2_665
C3S C6S C31S 61.5(2) 2_665 2_665
C5S C6S C31S 174.61(18) . 2_665
C1S C6S C31S 64.95(19) . 2_665
C21S C6S C31S 158.3(4) 2_665 2_665
C4S C11S C3S 60.8(2) 2_665 2_665
C4S C11S C1S 58.0(2) 2_665 .
C3S C11S C1S 3.10(18) 2_665 .
C4S C11S C31S 120.2(4) 2_665 2_665
C3S C11S C31S 60.1(2) 2_665 2_665
C1S C11S C31S 62.58(19) . 2_665
C5S C21S C6S 74.3(5) 2_665 2_665
C5S C21S C2S 65.0(5) 2_665 .
C6S C21S C2S 52.8(2) 2_665 .
C5S C21S C4S 60.7(5) 2_665 2_665
C6S C21S C4S 106.2(3) 2_665 2_665
C2S C21S C4S 56.0(2) . 2_665
C3S C31S C6S 55.37(19) . 2_665
C3S C31S C11S 56.48(19) . 2_665
C6S C31S C11S 111.6(3) 2_665 2_665
C3S C31S C1S 2.0(2) . 2_665
C6S C31S C1S 54.69(17) 2_665 2_665
C11S C31S C1S 57.40(18) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.975(2) 2_666
Cu1 O2 1.975(2) .
Cu1 O1 1.9957(19) .
Cu1 O1 1.9957(19) 2_666
Cu1 O01 2.269(2) .
Cu1 O01 2.269(2) 2_666
O1 C2 1.248(4) .
C1 F3A 1.247(7) .
C1 F1A 1.272(4) .
C1 F1 1.294(6) .
C1 F2 1.328(7) .
C1 F3 1.361(8) .
C1 C2 1.532(4) .
F1 F2 0.683(10) .
F2 F3A 1.748(10) .
C2 C3 1.377(4) .
C3 C4 1.373(4) .
C4 O2 1.258(3) .
C4 C5 1.497(5) .
C5 F6 1.283(4) .
C5 F4 1.299(4) .
C5 F5 1.310(4) .
Cu2 O4 1.933(2) .
Cu2 O4 1.933(2) 2
Cu2 O3 2.003(2) .
Cu2 O3 2.003(2) 2
Cu2 N3 2.420(2) .
Cu2 N3 2.420(2) 2
O3 C7 1.241(4) .
C6 F9 1.157(6) .
C6 F8 1.166(8) .
C6 F8A 1.248(6) .
C6 F9A 1.258(7) .
C6 F7A 1.482(7) .
C6 F7 1.490(7) .
C6 C7 1.541(5) .
F7 F9 1.496(11) .
F7 F8 1.559(8) .
F7A F8A 1.514(9) .
F7A F9A 1.541(7) .
F9 F9A 0.748(12) .
F8 F8A 0.624(11) .
C7 C8 1.379(5) .
C8 C9 1.391(5) .
C9 O4 1.249(4) .
C9 C10 1.523(5) .
C10 F12A 1.274(6) .
C10 F12 1.284(7) .
C10 F11 1.298(5) .
C10 F10 1.309(4) .
O01 N1 1.301(3) .
N1 C07 1.326(3) .
N1 C01 1.514(4) .
C01 C02 1.526(5) .
C01 C03 1.528(4) .
C01 C04 1.547(5) .
C04 N2 1.495(3) .
C04 C06 1.511(5) .
C04 C05 1.543(5) .
N2 O02 1.271(3) .
N2 C07 1.348(4) .
C07 C08 1.442(4) .
C08 C010 1.376(4) .
C08 C09 1.398(4) .
C09 N3 1.330(4) .
N3 N4 1.357(3) .
N4 C010 1.341(3) .
N4 C041 1.450(4) .
C041 C042 1.388(5) .
C042 C043 1.503(6) .
C043 C044 1.404(7) .
C1S C3S 0.099(5) 2_665
C1S C2S 1.337(5) 2_665
C1S C4S 1.366(5) 2_665
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C11S 1.4646 .
C1S C31S 1.543(5) 2_665
C2S C6S 1.308(5) 2_665
C2S C1S 1.337(5) 2_665
C2S C5S 1.366(5) 2_665
C2S C3S 1.3899 .
C2S C2S 1.420(5) 2_665
C2S C4S 1.448(5) 2_665
C2S C3S 1.474(5) 2_665
C2S C21S 1.5048 .
C3S C1S 0.099(5) 2_665
C3S C6S 1.366(5) 2_665
C3S C4S 1.3900 .
C3S C11S 1.404(5) 2_665
C3S C31S 1.4591 .
C3S C2S 1.474(5) 2_665
C4S C11S 1.343(5) 2_665
C4S C1S 1.366(5) 2_665
C4S C5S 1.3900 .
C4S C2S 1.448(5) 2_665
C4S C21S 1.575(5) 2_665
C5S C21S 0.559(5) 2_665
C5S C2S 1.366(5) 2_665
C5S C6S 1.3900 .
C6S C2S 1.308(5) 2_665
C6S C3S 1.366(5) 2_665
C6S C21S 1.433(5) 2_665
C6S C31S 1.481(5) 2_665
C11S C4S 1.342(5) 2_665
C11S C3S 1.404(5) 2_665
C11S C31S 1.506(5) 2_665
C21S C5S 0.559(5) 2_665
C21S C6S 1.433(5) 2_665
C21S C4S 1.575(5) 2_665
C31S C6S 1.481(5) 2_665
C31S C11S 1.506(5) 2_665
C31S C1S 1.543(5) 2_665
