#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325641.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_4325641
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            'C28.5 H30 Cu F12 N4 O6'
_chemical_formula_weight         816.10
_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                99.344(6)
_cell_angle_beta                 112.339(6)
_cell_angle_gamma                95.328(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7377(9)
_cell_length_b                   13.4360(11)
_cell_length_c                   13.8076(12)
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.07
_cell_measurement_theta_min      2.38
_cell_volume                     1791.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25785
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.4902
_exptl_absorpt_correction_T_min  0.4239
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             828
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0077(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                3747
_reflns_number_total             8368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_46.cif
_cod_data_source_block           mestyr290
_cod_original_formula_sum        'C28.50 H30 Cu F12 N4 O6'
_cod_database_code               4325641
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 0.0000 0.0000 0.0000 0.0489(2) Uani 1 2 d S
O1 O -0.1249(2) -0.12550(16) -0.02419(18) 0.0558(6) Uani 1 1 d .
C1 C -0.2933(7) -0.2418(4) -0.0157(6) 0.0908(16) Uani 1 1 d .
F1 F -0.3803(16) -0.2674(13) -0.1191(13) 0.135(7) Uani 0.50 1 d P
F2 F -0.2098(15) -0.3056(9) 0.0077(16) 0.107(4) Uani 0.50 1 d P
F3 F -0.366(3) -0.255(2) 0.037(2) 0.144(10) Uani 0.50 1 d P
F1A F -0.397(2) -0.248(2) 0.010(2) 0.144(10) Uani 0.50 1 d P
F2A F -0.317(2) -0.2942(13) -0.1048(16) 0.163(10) Uani 0.50 1 d P
F3A F -0.213(3) -0.2906(15) 0.050(2) 0.233(12) Uani 0.50 1 d P
C2 C -0.2203(4) -0.1323(3) 0.0067(3) 0.0573(9) Uani 1 1 d .
C3 C -0.2652(4) -0.0544(3) 0.0558(3) 0.0670(10) Uani 1 1 d .
H3A H -0.3367 -0.0703 0.0760 0.080 Uiso 1 1 calc R
C4 C -0.2063(4) 0.0473(3) 0.0756(3) 0.0533(9) Uani 1 1 d .
C5 C -0.2640(6) 0.1277(4) 0.1306(4) 0.0746(12) Uani 1 1 d .
F4 F -0.1565(15) 0.1871(12) 0.2177(16) 0.131(6) Uani 0.50 1 d P
F5 F -0.3981(12) 0.0995(10) 0.1019(13) 0.127(5) Uani 0.50 1 d P
F6 F -0.260(2) 0.2096(11) 0.1026(18) 0.139(9) Uani 0.50 1 d P
F4A F -0.212(2) 0.1411(17) 0.2273(11) 0.186(9) Uani 0.50 1 d P
F5A F -0.3408(19) 0.0949(8) 0.1733(15) 0.129(6) Uani 0.50 1 d P
F6A F -0.314(2) 0.1905(14) 0.0697(14) 0.141(9) Uani 0.50 1 d P
O2 O -0.1112(2) 0.08259(16) 0.05429(18) 0.0555(6) Uani 1 1 d .
Cu2 Cu -0.5000 -0.5000 -0.5000 0.0602(2) Uani 1 2 d S
O3 O -0.4808(3) -0.54510(17) -0.36714(19) 0.0646(7) Uani 1 1 d .
C6 C -0.4988(7) -0.5509(4) -0.2045(4) 0.0881(14) Uani 1 1 d .
F7 F -0.512(2) -0.6433(8) -0.2132(13) 0.119(5) Uani 0.50 1 d P
F8 F -0.3636(17) -0.5170(10) -0.1485(12) 0.147(7) Uani 0.50 1 d P
F9 F -0.564(2) -0.5129(16) -0.1458(13) 0.190(9) Uani 0.50 1 d P
F7A F -0.5015(15) -0.4889(7) -0.1262(10) 0.100(4) Uani 0.50 1 d P
F8A F -0.381(2) -0.5800(17) -0.1746(14) 0.166(8) Uani 0.50 1 d P
F9A F -0.586(2) -0.6358(14) -0.2177(17) 0.167(9) Uani 0.50 1 d P
C7 C -0.5434(4) -0.5157(3) -0.3108(3) 0.0644(10) Uani 1 1 d .
C8 C -0.6456(4) -0.4567(3) -0.3331(3) 0.0724(11) Uani 1 1 d .
H8A H -0.6818 -0.4387 -0.2825 0.087 Uiso 1 1 calc R
C9 C -0.6954(4) -0.4238(2) -0.4280(3) 0.0578(9) Uani 1 1 d .
C10 C -0.8128(5) -0.3633(4) -0.4497(5) 0.0770(12) Uani 1 1 d .
F10 F -0.8552(19) -0.3404(13) -0.3749(12) 0.132(7) Uani 0.50 1 d P
F11 F -0.9255(15) -0.4187(13) -0.5257(17) 0.176(10) Uani 0.50 1 d P
F12 F -0.786(2) -0.2822(13) -0.4763(16) 0.118(7) Uani 0.50 1 d P
F10A F -0.8765(16) -0.3802(13) -0.3905(16) 0.139(7) Uani 0.50 1 d P
F11A F -0.8963(15) -0.3864(15) -0.5475(11) 0.150(8) Uani 0.50 1 d P
F12A F -0.769(3) -0.2676(15) -0.4244(19) 0.160(10) Uani 0.50 1 d P
O4 O -0.6543(2) -0.43539(16) -0.50241(19) 0.0593(6) Uani 1 1 d .
O01 O -0.0977(2) 0.01426(17) -0.17905(18) 0.0603(6) Uani 1 1 d .
N1 N -0.2242(3) 0.02172(19) -0.2329(2) 0.0524(7) Uani 1 1 d .
C01 C -0.2686(4) 0.1220(2) -0.2514(3) 0.0585(9) Uani 1 1 d .
C02 C -0.2206(4) 0.1505(3) -0.3359(3) 0.0848(13) Uani 1 1 d .
H02A H -0.2635 0.0990 -0.4009 0.127 Uiso 1 1 calc R
H02B H -0.1232 0.1551 -0.3100 0.127 Uiso 1 1 calc R
H02C H -0.2449 0.2153 -0.3498 0.127 Uiso 1 1 calc R
C03 C -0.2000(4) 0.2036(3) -0.1472(3) 0.0823(13) Uani 1 1 d .
H03A H -0.2316 0.1860 -0.0949 0.124 Uiso 1 1 calc R
H03B H -0.2226 0.2689 -0.1609 0.124 Uiso 1 1 calc R
H03C H -0.1027 0.2072 -0.1206 0.124 Uiso 1 1 calc R
C04 C -0.4244(4) 0.0910(3) -0.2917(3) 0.0588(9) Uani 1 1 d .
C05 C -0.4786(4) 0.0997(3) -0.2039(3) 0.0809(12) Uani 1 1 d .
H05A H -0.4237 0.0690 -0.1477 0.121 Uiso 1 1 calc R
H05B H -0.5715 0.0650 -0.2334 0.121 Uiso 1 1 calc R
H05C H -0.4747 0.1706 -0.1754 0.121 Uiso 1 1 calc R
C06 C -0.5116(4) 0.1402(3) -0.3826(3) 0.0799(12) Uani 1 1 d .
H06A H -0.4770 0.1343 -0.4376 0.120 Uiso 1 1 calc R
H06B H -0.5075 0.2112 -0.3545 0.120 Uiso 1 1 calc R
H06C H -0.6047 0.1058 -0.4124 0.120 Uiso 1 1 calc R
N2 N -0.4418(3) -0.0218(2) -0.3365(2) 0.0563(7) Uani 1 1 d .
O02 O -0.5568(3) -0.07620(19) -0.3952(2) 0.0759(8) Uani 1 1 d .
C07 C -0.3235(3) -0.0581(2) -0.2936(3) 0.0488(8) Uani 1 1 d .
C08 C -0.3091(3) -0.1635(2) -0.3125(2) 0.0476(8) Uani 1 1 d .
C09 C -0.4077(4) -0.2472(2) -0.3819(3) 0.0538(9) Uani 1 1 d .
H09A H -0.4980 -0.2434 -0.4230 0.065 Uiso 1 1 calc R
N3 N -0.3556(3) -0.3315(2) -0.3809(2) 0.0607(8) Uani 1 1 d .
H3B H -0.3974 -0.3919 -0.4172 0.073 Uiso 1 1 calc R
N4 N -0.2242(3) -0.3053(2) -0.3119(2) 0.0597(8) Uani 1 1 d .
C041 C -0.1347(4) -0.3817(3) -0.2909(4) 0.0886(14) Uani 1 1 d .
H04A H -0.1877 -0.4481 -0.3325 0.106 Uiso 1 1 calc R
H04B H -0.0640 -0.3664 -0.3164 0.106 Uiso 1 1 calc R
C042 C -0.0713(7) -0.3886(5) -0.1825(5) 0.152(3) Uani 1 1 d .
H04C H -0.1383 -0.3907 -0.1512 0.182 Uiso 1 1 calc R
H04D H -0.0012 -0.3290 -0.1424 0.182 Uiso 1 1 calc R
C043 C 0.0005(14) -0.4977(14) -0.1759(11) 0.273(10) Uani 1 1 d .
H04E H -0.0348 -0.5663 -0.2081 0.327 Uiso 1 1 calc R
C044 C 0.0971(16) -0.4597(10) -0.1233(14) 0.302(9) Uani 1 1 d .
H04F H 0.1590 -0.5079 -0.1092 0.453 Uiso 1 1 calc R
H04G H 0.0937 -0.4269 -0.0574 0.453 Uiso 1 1 calc R
H04H H 0.1281 -0.4092 -0.1546 0.453 Uiso 1 1 calc R
C010 C -0.1926(3) -0.2056(2) -0.2703(2) 0.0589(9) Uani 1 1 d .
H01A H -0.1073 -0.1703 -0.2214 0.071 Uiso 1 1 calc R
C1S C -0.0903(3) -0.1385(2) -0.5431(2) 0.147(5) Uiso 0.50 1 d PRD
C2S C -0.0860(3) -0.0866(2) -0.6213(2) 0.144(4) Uiso 0.50 1 d PR
H2SA H -0.1276 -0.1207 -0.6955 0.173 Uiso 0.50 1 d PR
C3S C -0.0214(3) 0.0148(2) -0.5920(2) 0.144(6) Uiso 0.50 1 d PR
H3SA H -0.0184 0.0507 -0.6461 0.172 Uiso 0.50 1 d PR
C4S C 0.0389(3) 0.0642(2) -0.4846(2) 0.147(5) Uiso 0.50 1 d PRD
C5S C 0.0346(3) 0.0123(2) -0.4064(2) 0.142(6) Uiso 0.50 1 d PR
H5SA H 0.0762 0.0464 -0.3321 0.171 Uiso 0.50 1 d PR
C6S C -0.0300(3) -0.0891(2) -0.4356(2) 0.121(4) Uiso 0.50 1 d PR
H6SA H -0.0330 -0.1250 -0.3816 0.145 Uiso 0.50 1 d PR
C7S C -0.1549(3) -0.2484(2) -0.5515(2) 0.163(5) Uiso 0.50 1 d PRD
H7SA H -0.1970 -0.2835 -0.6254 0.245 Uiso 0.50 1 d PR
H7SB H -0.0854 -0.2840 -0.5123 0.245 Uiso 0.50 1 d PR
H7SD H -0.2227 -0.2464 -0.5220 0.245 Uiso 0.50 1 d PR
C9S C 0.1445(3) 0.2136(2) -0.3539(2) 0.205(7) Uiso 0.50 1 d PRD
H9SA H 0.1241 0.1735 -0.3139 0.246 Uiso 0.50 1 d PR
H9SC H 0.1877 0.2785 -0.3237 0.246 Uiso 0.50 1 d PR
C8S C 0.1085(3) 0.1741(2) -0.4654(2) 0.264(11) Uiso 0.50 1 d PRD
H8SB H 0.1233 0.2066 -0.5131 0.317 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
O1 Cu1 O1 180.0 2 .
O1 Cu1 O2 91.10(9) 2 2
O1 Cu1 O2 88.90(9) . 2
O1 Cu1 O2 88.90(9) 2 .
O1 Cu1 O2 91.10(9) . .
O2 Cu1 O2 180.0 2 .
O1 Cu1 O01 93.65(9) 2 2
O1 Cu1 O01 86.35(9) . 2
O2 Cu1 O01 98.24(9) 2 2
O2 Cu1 O01 81.76(9) . 2
O1 Cu1 O01 86.35(9) 2 .
O1 Cu1 O01 93.65(9) . .
O2 Cu1 O01 81.76(9) 2 .
O2 Cu1 O01 98.24(9) . .
O01 Cu1 O01 180.0 2 .
C2 O1 Cu1 125.3(2) . .
F2A C1 F3 124.1(16) . .
F2A C1 F2 77.8(11) . .
F3 C1 F2 104.4(16) . .
F2A C1 F1A 113.5(16) . .
F3 C1 F1A 19(3) . .
F2 C1 F1A 119.8(15) . .
F2A C1 F3A 102.9(14) . .
F3 C1 F3A 83.4(18) . .
F2 C1 F3A 26.5(16) . .
F1A C1 F3A 101.6(17) . .
F2A C1 F1 34.7(12) . .
F3 C1 F1 105.5(16) . .
F2 C1 F1 111.4(11) . .
F1A C1 F1 88.6(16) . .
F3A C1 F1 133.9(13) . .
F2A C1 C2 115.2(10) . .
F3 C1 C2 114.8(13) . .
F2 C1 C2 112.6(7) . .
F1A C1 C2 113.4(12) . .
F3A C1 C2 108.5(10) . .
F1 C1 C2 108.0(9) . .
F2A F1 C1 65(2) . .
F3A F2 C1 78(3) . .
F3A F2 F2A 125(4) . .
C1 F2 F2A 49.6(9) . .
C1 F3 F3A 49.1(12) . .
F1 F2A C1 80(2) . .
F1 F2A F2 131(3) . .
C1 F2A F2 52.6(10) . .
F2 F3A C1 75(4) . .
F2 F3A F3 113(4) . .
C1 F3A F3 47.5(12) . .
O1 C2 C3 128.0(3) . .
O1 C2 C1 113.5(3) . .
C3 C2 C1 118.4(4) . .
C2 C3 C4 121.6(3) . .
O2 C4 C3 128.1(3) . .
O2 C4 C5 114.6(3) . .
C3 C4 C5 117.3(3) . .
F4A C5 F6 110.4(14) . .
F4A C5 F5A 64.8(10) . .
F6 C5 F5A 126.7(11) . .
F4A C5 F6A 130.3(12) . .
F6 C5 F6A 26.8(14) . .
F5A C5 F6A 113.9(12) . .
F4A C5 F5 106.2(12) . .
F6 C5 F5 101.9(11) . .
F5A C5 F5 43.1(7) . .
F6A C5 F5 78.6(11) . .
F4A C5 F4 39.1(13) . .
F6 C5 F4 78.7(12) . .
F5A C5 F4 101.8(11) . .
F6A C5 F4 104.6(12) . .
F5 C5 F4 136.7(8) . .
F4A C5 C4 112.6(8) . .
F6 C5 C4 113.7(10) . .
F5A C5 C4 116.5(6) . .
F6A C5 C4 111.0(9) . .
F5 C5 C4 111.3(7) . .
F4 C5 C4 107.5(8) . .
F4A F4 C5 60.5(15) . .
F4A F4 F6 100(2) . .
C5 F4 F6 46.8(8) . .
F5A F5 C5 64.6(11) . .
F5A F5 F6A 106.6(16) . .
C5 F5 F6A 49.6(8) . .
F6A F6 C5 83(3) . .
F6A F6 F4 136(3) . .
C5 F6 F4 54.5(9) . .
F4 F4A C5 80(2) . .
F4 F4A F5A 136(3) . .
C5 F4A F5A 59.7(8) . .
F5 F5A C5 72.3(12) . .
F5 F5A F4A 125.3(18) . .
C5 F5A F4A 55.5(8) . .
F6 F6A C5 70(3) . .
F6 F6A F5 116(3) . .
C5 F6A F5 51.8(7) . .
C4 O2 Cu1 124.9(2) . .
O4 Cu2 O4 179.999(1) 2_444 .
O4 Cu2 O3 92.16(10) 2_444 2_444
O4 Cu2 O3 87.84(10) . 2_444
O4 Cu2 O3 87.84(10) 2_444 .
O4 Cu2 O3 92.16(10) . .
O3 Cu2 O3 179.999(2) 2_444 .
C7 O3 Cu2 123.9(2) . .
F7 C6 F7A 123.9(10) . .
F7 C6 F8A 69.3(10) . .
F7A C6 F8A 108.4(11) . .
F7 C6 F9 108.7(12) . .
F7A C6 F9 28.9(12) . .
F8A C6 F9 129.7(11) . .
F7 C6 F9A 35.5(11) . .
F7A C6 F9A 105.0(12) . .
F8A C6 F9A 103.7(12) . .
F9 C6 F9A 80.2(11) . .
F7 C6 F8 104.7(11) . .
F7A C6 F8 80.2(10) . .
F8A C6 F8 36.9(10) . .
F9 C6 F8 108.3(11) . .
F9A C6 F8 135.4(11) . .
F7 C6 C7 114.8(8) . .
F7A C6 C7 115.9(7) . .
F8A C6 C7 114.4(7) . .
F9 C6 C7 111.4(9) . .
F9A C6 C7 108.2(11) . .
F8 C6 C7 108.6(8) . .
F9A F7 C6 81.3(19) . .
F9A F7 F8A 136(2) . .
C6 F7 F8A 57.6(8) . .
F8A F8 C6 67.5(19) . .
F8A F8 F7A 105(2) . .
C6 F8 F7A 47.7(8) . .
F7A F9 C6 70(2) . .
F7A F9 F9A 113(3) . .
C6 F9 F9A 50.3(8) . .
F9 F7A C6 81(2) . .
F9 F7A F8 132(3) . .
C6 F7A F8 52.1(7) . .
F8 F8A C6 76(2) . .
F8 F8A F7 126(3) . .
C6 F8A F7 53.0(9) . .
F7 F9A C6 63.2(17) . .
F7 F9A F9 105(2) . .
C6 F9A F9 49.5(9) . .
O3 C7 C8 128.2(4) . .
O3 C7 C6 114.3(4) . .
C8 C7 C6 117.6(4) . .
C9 C8 C7 121.9(3) . .
O4 C9 C8 128.1(3) . .
O4 C9 C10 112.7(4) . .
C8 C9 C10 119.2(4) . .
F12 C10 F12A 30.3(14) . .
F12 C10 F11A 81.3(14) . .
F12A C10 F11A 108.5(14) . .
F12 C10 F10A 129.2(11) . .
F12A C10 F10A 105.9(11) . .
F11A C10 F10A 109.3(12) . .
F12 C10 F10 107.3(11) . .
F12A C10 F10 81.9(12) . .
F11A C10 F10 120.6(11) . .
F10A C10 F10 24.1(12) . .
F12 C10 F11 109.3(14) . .
F12A C10 F11 131.3(15) . .
F11A C10 F11 30.5(15) . .
F10A C10 F11 82.2(12) . .
F10 C10 F11 99.8(13) . .
F12 C10 C9 111.6(10) . .
F12A C10 C9 111.4(12) . .
F11A C10 C9 112.1(7) . .
F10A C10 C9 109.5(8) . .
F10 C10 C9 117.6(8) . .
F11 C10 C9 110.5(8) . .
F10A F10 C10 78(3) . .
F10A F10 F12A 126(3) . .
C10 F10 F12A 48.7(8) . .
F11A F11 C10 71(2) . .
F11A F11 F10A 114(3) . .
C10 F11 F10A 48.0(8) . .
F12A F12 C10 77(3) . .
F12A F12 F11A 121(4) . .
C10 F12 F11A 50.0(10) . .
F10 F10A C10 78(3) . .
F10 F10A F11 114(4) . .
C10 F10A F11 49.8(9) . .
F11 F11A C10 79(2) . .
F11 F11A F12 123(3) . .
C10 F11A F12 48.8(8) . .
F12 F12A C10 73(3) . .
F12 F12A F10 115(4) . .
C10 F12A F10 49.4(9) . .
C9 O4 Cu2 124.8(2) . .
N1 O01 Cu1 126.49(19) . .
O01 N1 C07 124.5(3) . .
O01 N1 C01 122.5(3) . .
C07 N1 C01 111.9(3) . .
N1 C01 C02 105.9(3) . .
N1 C01 C03 109.8(3) . .
C02 C01 C03 109.8(3) . .
N1 C01 C04 100.3(3) . .
C02 C01 C04 114.4(3) . .
C03 C01 C04 115.7(3) . .
N2 C04 C05 106.1(3) . .
N2 C04 C01 100.8(3) . .
C05 C04 C01 114.9(3) . .
N2 C04 C06 108.1(3) . .
C05 C04 C06 110.0(3) . .
C01 C04 C06 115.8(3) . .
O02 N2 C07 125.2(3) . .
O02 N2 C04 122.9(3) . .
C07 N2 C04 111.3(3) . .
N1 C07 N2 108.2(3) . .
N1 C07 C08 126.8(3) . .
N2 C07 C08 125.0(3) . .
C010 C08 C09 103.8(3) . .
C010 C08 C07 128.0(3) . .
C09 C08 C07 128.1(3) . .
N3 C09 C08 110.8(3) . .
C09 N3 N4 106.5(3) . .
C010 N4 N3 111.1(3) . .
C010 N4 C041 127.7(3) . .
N3 N4 C041 121.2(3) . .
C042 C041 N4 115.5(4) . .
C041 C042 C043 109.0(6) . .
C044 C043 C042 94.5(19) . .
N4 C010 C08 107.8(3) . .
C8S C1S C4S 149.2(9) 2_554 2_554
C8S C1S C2S 146.5(6) 2_554 .
C4S C1S C2S 64.3(3) 2_554 .
C8S C1S C6S 93.4(6) 2_554 .
C4S C1S C6S 55.7(3) 2_554 .
C2S C1S C6S 120.0 . .
C8S C1S C9S 74.5(5) 2_554 2_554
C4S C1S C9S 135.9(5) 2_554 2_554
C2S C1S C9S 72.5(2) . 2_554
C6S C1S C9S 165.7(2) . 2_554
C8S C1S C7S 15.2(6) 2_554 .
C4S C1S C7S 164.3(3) 2_554 .
C2S C1S C7S 131.4 . .
C6S C1S C7S 108.6 . .
C9S C1S C7S 59.5(2) 2_554 .
C5S C2S C4S 71.2(3) 2_554 2_554
C5S C2S C1S 115.7(3) 2_554 .
C4S C2S C1S 44.5(3) 2_554 .
C5S C2S C3S 4.5(3) 2_554 .
C4S C2S C3S 75.5(3) 2_554 .
C1S C2S C3S 120.0 . .
C5S C2S C9S 168.6(6) 2_554 2_554
C4S C2S C9S 100.2(4) 2_554 2_554
C1S C2S C9S 56.1(2) . 2_554
C3S C2S C9S 172.3(2) . 2_554
C5S C2S C8S 125.0(4) 2_554 2_554
C4S C2S C8S 53.8(2) 2_554 2_554
C1S C2S C8S 9.28(17) . 2_554
C3S C2S C8S 129.27(17) . 2_554
C9S C2S C8S 46.95(16) 2_554 2_554
C5S C3S C6S 163.1(12) 2_554 2_554
C5S C3S C4S 108.0(9) 2_554 .
C6S C3S C4S 55.7(3) 2_554 .
C5S C3S C2S 12.4(9) 2_554 .
C6S C3S C2S 175.5(3) 2_554 .
C4S C3S C2S 120.0 . .
C5S C3S C4S 38.5(8) 2_554 2_554
C6S C3S C4S 125.3(5) 2_554 2_554
C4S C3S C4S 69.56(19) . 2_554
C2S C3S C4S 50.44(19) . 2_554
C1S C4S C6S 77.8(4) 2_554 2_554
C1S C4S C2S 71.2(3) 2_554 2_554
C6S C4S C2S 149.0(5) 2_554 2_554
C1S C4S C5S 115.7(3) 2_554 .
C6S C4S C5S 166.4(3) 2_554 .
C2S C4S C5S 44.5(3) 2_554 .
C1S C4S C3S 124.3(3) 2_554 .
C6S C4S C3S 46.4(3) 2_554 .
C2S C4S C3S 164.5(3) 2_554 .
C5S C4S C3S 120.0 . .
C1S C4S C8S 10.6(3) 2_554 .
C6S C4S C8S 67.3(3) 2_554 .
C2S C4S C8S 81.8(3) 2_554 .
C5S C4S C8S 126.3 . .
C3S C4S C8S 113.7 . .
C1S C4S C5S 137.4(5) 2_554 2_554
C6S C4S C5S 59.6(2) 2_554 2_554
C2S C4S C5S 151.3(5) 2_554 2_554
C5S C4S C5S 106.8(2) . 2_554
C3S C4S C5S 13.2(2) . 2_554
C8S C4S C5S 126.8(2) . 2_554
C1S C4S C3S 125.3(5) 2_554 2_554
C6S C4S C3S 156.8(4) 2_554 2_554
C2S C4S C3S 54.1(2) 2_554 2_554
C5S C4S C3S 9.60(18) . 2_554
C3S C4S C3S 110.44(19) . 2_554
C8S C4S C3S 135.83(19) . 2_554
C5S C4S C3S 97.2(3) 2_554 2_554
C1S C4S C4S 172.9(5) 2_554 2_554
C6S C4S C4S 108.9(4) 2_554 2_554
C2S C4S C4S 102.0(4) 2_554 2_554
C5S C4S C4S 57.5(2) . 2_554
C3S C4S C4S 62.5(2) . 2_554
C8S C4S C4S 175.68(19) . 2_554
C5S C4S C4S 49.30(16) 2_554 2_554
C3S C4S C4S 47.93(16) 2_554 2_554
C3S C5S C2S 163.1(12) 2_554 2_554
C3S C5S C4S 131.9(9) 2_554 .
C2S C5S C4S 64.3(3) 2_554 .
C3S C5S C6S 12.4(9) 2_554 .
C2S C5S C6S 175.5(3) 2_554 .
C4S C5S C6S 120.0 . .
C3S C5S C4S 58.8(8) 2_554 2_554
C2S C5S C4S 137.4(5) 2_554 2_554
C4S C5S C4S 73.2(2) . 2_554
C6S C5S C4S 46.8(2) . 2_554
C3S C6S C4S 77.8(4) 2_554 2_554
C3S C6S C5S 4.5(3) 2_554 .
C4S C6S C5S 73.6(3) 2_554 .
C3S C6S C1S 124.3(3) 2_554 .
C4S C6S C1S 46.4(3) 2_554 .
C5S C6S C1S 120.0 . .
C3S C6S C8S 145.3(5) 2_554 2_554
C4S C6S C8S 67.4(3) 2_554 2_554
C5S C6S C8S 141.0(2) . 2_554
C1S C6S C8S 21.0(2) . 2_554
C8S C7S C9S 66.1(3) 2_554 2_554
C8S C7S C1S 8.0(3) 2_554 .
C9S C7S C1S 58.1(2) 2_554 .
C8S C9S C1S 21.6(2) . 2_554
C8S C9S C7S 40.8(2) . 2_554
C1S C9S C7S 62.4(2) 2_554 2_554
C8S C9S C2S 73.0(2) . 2_554
C1S C9S C2S 51.45(17) 2_554 2_554
C7S C9S C2S 113.5(3) 2_554 2_554
C1S C8S C7S 156.8(9) 2_554 2_554
C1S C8S C9S 83.8(6) 2_554 .
C7S C8S C9S 73.1(3) 2_554 .
C1S C8S C6S 65.6(5) 2_554 2_554
C7S C8S C6S 137.6(5) 2_554 2_554
C9S C8S C6S 148.4(2) . 2_554
C1S C8S C4S 20.2(6) 2_554 .
C7S C8S C4S 176.9(3) 2_554 .
C9S C8S C4S 103.9 . .
C6S C8S C4S 45.3(2) 2_554 .
C1S C8S C2S 24.2(5) 2_554 2_554
C7S C8S C2S 132.6(5) 2_554 2_554
C9S C8S C2S 60.05(16) . 2_554
C6S C8S C2S 89.7(3) 2_554 2_554
C4S C8S C2S 44.42(17) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.952(2) 2
Cu1 O1 1.952(2) .
Cu1 O2 1.968(2) 2
Cu1 O2 1.968(2) .
Cu1 O01 2.338(2) 2
Cu1 O01 2.339(2) .
O1 C2 1.252(4) .
C1 F2A 1.235(18) .
C1 F3 1.27(2) .
C1 F2 1.288(18) .
C1 F1A 1.29(2) .
C1 F3A 1.30(2) .
C1 F1 1.341(17) .
C1 C2 1.526(5) .
F1 F2A 0.78(3) .
F2 F3A 0.59(4) .
F2 F2A 1.58(3) .
F3 F3A 1.71(3) .
C2 C3 1.378(5) .
C3 C4 1.388(5) .
C4 O2 1.241(4) .
C4 C5 1.530(5) .
C5 F4A 1.210(14) .
C5 F6 1.227(14) .
C5 F5A 1.268(11) .
C5 F6A 1.296(16) .
C5 F5 1.337(12) .
C5 F4 1.371(16) .
F4 F4A 0.88(3) .
F4 F6 1.65(3) .
F5 F5A 0.959(15) .
F5 F6A 1.67(2) .
F6 F6A 0.59(3) .
F4A F5A 1.33(2) .
Cu2 O4 1.933(2) 2_444
Cu2 O4 1.933(2) .
Cu2 O3 1.968(2) 2_444
Cu2 O3 1.968(2) .
O3 C7 1.249(4) .
C6 F7 1.219(13) .
C6 F7A 1.265(13) .
C6 F8A 1.288(16) .
C6 F9 1.333(17) .
C6 F9A 1.349(16) .
C6 F8 1.349(17) .
C6 C7 1.529(6) .
F7 F9A 0.79(2) .
F7 F8A 1.43(2) .
F8 F8A 0.84(2) .
F8 F7A 1.69(2) .
F9 F7A 0.65(3) .
F9 F9A 1.73(2) .
C7 C8 1.383(5) .
C8 C9 1.377(5) .
C9 O4 1.257(4) .
C9 C10 1.524(5) .
C10 F12 1.248(17) .
C10 F12A 1.27(2) .
C10 F11A 1.271(14) .
C10 F10A 1.281(15) .
C10 F10 1.284(13) .
C10 F11 1.317(16) .
F10 F10A 0.54(3) .
F10 F12A 1.67(3) .
F11 F11A 0.68(3) .
F11 F10A 1.71(3) .
F12 F12A 0.66(3) .
F12 F11A 1.64(3) .
O01 N1 1.300(3) .
N1 C07 1.344(4) .
N1 C01 1.499(4) .
C01 C02 1.529(5) .
C01 C03 1.532(5) .
C01 C04 1.539(5) .
C04 N2 1.507(4) .
C04 C05 1.525(5) .
C04 C06 1.543(5) .
N2 O02 1.263(3) .
N2 C07 1.355(4) .
C07 C08 1.432(4) .
C08 C010 1.381(4) .
C08 C09 1.401(4) .
C09 N3 1.310(4) .
N3 N4 1.341(4) .
N4 C010 1.325(3) .
N4 C041 1.459(4) .
C041 C042 1.413(7) .
C042 C043 1.718(16) .
C043 C044 1.035(18) .
C1S C8S 0.547(6) 2_554
C1S C4S 1.030(6) 2_554
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C9S 1.475(5) 2_554
C1S C7S 1.5388 .
C2S C5S 1.030(6) 2_554
C2S C4S 1.323(6) 2_554
C2S C3S 1.3900 .
C2S C9S 1.695(6) 2_554
C2S C8S 1.871(6) 2_554
C3S C5S 0.372(6) 2_554
C3S C6S 1.030(6) 2_554
C3S C4S 1.3900 .
C3S C4S 1.661(6) 2_554
C4S C1S 1.030(6) 2_554
C4S C6S 1.175(6) 2_554
C4S C2S 1.323(6) 2_554
C4S C5S 1.3898 .
C4S C8S 1.5257 .
C4S C5S 1.546(5) 2_554
C4S C3S 1.661(6) 2_554
C4S C4S 1.755(6) 2_554
C5S C3S 0.372(6) 2_554
C5S C2S 1.030(6) 2_554
C5S C6S 1.3900 .
C5S C4S 1.546(5) 2_554
C6S C3S 1.030(6) 2_554
C6S C4S 1.175(6) 2_554
C6S C8S 1.524(5) 2_554
C7S C8S 1.021(6) 2_554
C7S C9S 1.495(6) 2_554
C9S C8S 1.4294 .
C9S C1S 1.475(5) 2_554
C9S C7S 1.496(6) 2_554
C9S C2S 1.695(6) 2_554
C8S C1S 0.547(6) 2_554
C8S C7S 1.021(6) 2_554
C8S C6S 1.524(5) 2_554
C8S C2S 1.871(6) 2_554
