#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325605.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_4325605
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                98.478(2)
_cell_angle_beta                 107.670(2)
_cell_angle_gamma                100.577(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4039(16)
_cell_length_b                   12.996(2)
_cell_length_c                   13.595(2)
_cell_measurement_reflns_used    4251
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.34
_cell_volume                     1680.7(4)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12797
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0461
_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)+(0.0782P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                5371
_reflns_number_total             6868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_10.cif
_cod_data_source_block           phet180
_cod_original_cell_volume        1680.8(4)
_cod_database_code               4325605
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 0.02562(13) Uani 1 2 d S
O1 O 0.15886(19) 0.12954(16) 0.03808(15) 0.0418(5) Uani 1 1 d .
C1 C 0.3405(3) 0.2578(3) 0.0298(3) 0.0491(8) Uani 1 1 d .
F1 F 0.2616(3) 0.3214(2) 0.0013(3) 0.1167(12) Uani 1 1 d .
F2 F 0.4068(3) 0.2895(2) 0.13353(18) 0.1007(10) Uani 1 1 d .
F3 F 0.4388(2) 0.27454(16) -0.01266(18) 0.0671(6) Uani 1 1 d .
C2 C 0.2581(3) 0.1416(2) 0.0032(2) 0.0389(6) Uani 1 1 d .
C3 C 0.2994(3) 0.0652(2) -0.0533(2) 0.0411(7) Uani 1 1 d .
H3A H 0.3748 0.0875 -0.0770 0.049 Uiso 1 1 calc R
C4 C 0.2348(3) -0.0436(2) -0.0770(2) 0.0393(6) Uani 1 1 d .
C5 C 0.2858(4) -0.1204(3) -0.1429(3) 0.0543(8) Uani 1 1 d .
F4 F 0.3955(3) -0.07647(19) -0.1643(3) 0.1075(10) Uani 1 1 d .
F5 F 0.1846(3) -0.1675(2) -0.23305(19) 0.0949(8) Uani 1 1 d .
F6 F 0.3167(3) -0.1990(2) -0.0962(2) 0.0942(8) Uani 1 1 d .
O2 O 0.1388(2) -0.08893(16) -0.05035(16) 0.0420(5) Uani 1 1 d .
Cu2 Cu 0.5000 0.5000 0.5000 0.03116(14) Uani 1 2 d S
O3 O 0.5062(2) 0.55666(14) 0.37514(15) 0.0360(4) Uani 1 1 d .
C6 C 0.5458(4) 0.5742(3) 0.2175(3) 0.0567(9) Uani 1 1 d .
F7 F 0.4112(3) 0.5656(2) 0.17180(18) 0.0895(8) Uani 1 1 d .
F8 F 0.6040(3) 0.67664(18) 0.24059(19) 0.0897(8) Uani 1 1 d .
F9 F 0.5855(3) 0.5237(2) 0.14569(18) 0.0923(9) Uani 1 1 d .
C7 C 0.5757(3) 0.5297(2) 0.3189(2) 0.0395(6) Uani 1 1 d .
C8 C 0.6716(3) 0.4681(2) 0.3386(2) 0.0435(7) Uani 1 1 d .
H8A H 0.7155 0.4526 0.2881 0.052 Uiso 1 1 calc R
C9 C 0.7057(3) 0.4280(2) 0.4292(2) 0.0339(6) Uani 1 1 d .
C10 C 0.8159(3) 0.3631(2) 0.4477(3) 0.0429(7) Uani 1 1 d .
F10 F 0.8857(2) 0.36683(17) 0.38077(18) 0.0669(6) Uani 1 1 d .
F11 F 0.9077(2) 0.39730(19) 0.54443(18) 0.0769(7) Uani 1 1 d .
F12 F 0.7592(2) 0.26103(15) 0.43722(18) 0.0624(5) Uani 1 1 d .
O4 O 0.65481(18) 0.43538(14) 0.50168(14) 0.0325(4) Uani 1 1 d .
O01 O 0.04644(18) -0.01516(14) 0.15161(14) 0.0322(4) Uani 1 1 d .
N1 N 0.1640(2) -0.03225(16) 0.20724(17) 0.0306(5) Uani 1 1 d .
C01 C 0.1748(3) -0.1427(2) 0.2241(2) 0.0337(6) Uani 1 1 d .
C02 C 0.0966(3) -0.1651(3) 0.3007(3) 0.0483(8) Uani 1 1 d .
H02A H -0.0035 -0.1771 0.2639 0.072 Uiso 1 1 calc R
H02B H 0.1275 -0.1034 0.3605 0.072 Uiso 1 1 calc R
H02C H 0.1159 -0.2290 0.3267 0.072 Uiso 1 1 calc R
C03 C 0.1098(3) -0.2256(2) 0.1214(2) 0.0410(7) Uani 1 1 d .
H03A H 0.0090 -0.2331 0.0956 0.062 Uiso 1 1 calc R
H03B H 0.1291 -0.2946 0.1333 0.062 Uiso 1 1 calc R
H03C H 0.1490 -0.2028 0.0689 0.062 Uiso 1 1 calc R
C04 C 0.3353(3) -0.1226(2) 0.2747(2) 0.0349(6) Uani 1 1 d .
C05 C 0.4078(3) -0.1373(2) 0.1927(2) 0.0425(7) Uani 1 1 d .
H05A H 0.5083 -0.1235 0.2290 0.064 Uiso 1 1 calc R
H05B H 0.3889 -0.0869 0.1463 0.064 Uiso 1 1 calc R
H05C H 0.3726 -0.2108 0.1505 0.064 Uiso 1 1 calc R
C06 C 0.3860(4) -0.1822(3) 0.3608(2) 0.0502(8) Uani 1 1 d .
H06A H 0.4879 -0.1643 0.3873 0.075 Uiso 1 1 calc R
H06B H 0.3507 -0.2596 0.3319 0.075 Uiso 1 1 calc R
H06C H 0.3521 -0.1615 0.4188 0.075 Uiso 1 1 calc R
N2 N 0.3727(2) -0.00474(18) 0.32062(18) 0.0369(5) Uani 1 1 d .
O02 O 0.4928(2) 0.04449(17) 0.38597(17) 0.0509(6) Uani 1 1 d .
C07 C 0.2722(3) 0.0438(2) 0.2735(2) 0.0305(5) Uani 1 1 d .
C08 C 0.2806(3) 0.1563(2) 0.2979(2) 0.0305(5) Uani 1 1 d .
C09 C 0.3894(3) 0.2380(2) 0.3715(2) 0.0350(6) Uani 1 1 d .
H09A H 0.4752 0.2271 0.4135 0.042 Uiso 1 1 calc R
N3 N 0.3576(2) 0.33167(18) 0.37499(17) 0.0346(5) Uani 1 1 d .
N4 N 0.2278(2) 0.31177(17) 0.30238(16) 0.0315(5) Uani 1 1 d .
C041 C 0.1604(3) 0.3999(2) 0.2861(2) 0.0392(6) Uani 1 1 d .
H04A H 0.2317 0.4647 0.2921 0.047 Uiso 1 1 calc R
H04B H 0.1220 0.4153 0.3435 0.047 Uiso 1 1 calc R
C042 C 0.0466(3) 0.3801(2) 0.1829(2) 0.0418(7) Uani 1 1 d .
H04C H -0.0252 0.3152 0.1760 0.050 Uiso 1 1 calc R
H04D H 0.0843 0.3664 0.1249 0.050 Uiso 1 1 calc R
C043 C -0.0198(4) 0.4742(3) 0.1723(3) 0.0495(8) Uani 1 1 d .
H04E H -0.0505 0.4907 0.2337 0.059 Uiso 1 1 calc R
H04F H 0.0517 0.5376 0.1753 0.059 Uiso 1 1 calc R
C044 C -0.1411(4) 0.4577(3) 0.0735(3) 0.0662(10) Uani 1 1 d .
H04G H -0.1775 0.5221 0.0736 0.099 Uiso 1 1 calc R
H04H H -0.2139 0.3962 0.0702 0.099 Uiso 1 1 calc R
H04I H -0.1115 0.4439 0.0119 0.099 Uiso 1 1 calc R
C010 C 0.1787(2) 0.20758(17) 0.25572(17) 0.0312(6) Uani 1 1 d .
H01A H 0.0903 0.1751 0.2034 0.037 Uiso 1 1 calc R
C1S C 1.0533(2) 1.03306(17) 0.51316(17) 0.0515(16) Uani 0.50 1 d PR
C2S C 0.9240(2) 1.03374(17) 0.44401(17) 0.063(3) Uani 0.50 1 d PR
H2SA H 0.9130 1.0935 0.4110 0.075 Uiso 0.50 1 d PR
C3S C 0.8107(2) 0.94791(17) 0.42264(17) 0.097(4) Uani 0.50 1 d PR
H3SA H 0.7214 0.9484 0.3749 0.117 Uiso 0.50 1 d PR
C4S C 0.8267(2) 0.86140(17) 0.47043(17) 0.068(3) Uani 0.50 1 d PR
H4SA H 0.7484 0.8021 0.4557 0.082 Uiso 0.50 1 d PR
C5S C 0.9560(2) 0.86072(17) 0.53958(17) 0.078(2) Uani 0.50 1 d PR
H5SA H 0.9670 0.8010 0.5726 0.094 Uiso 0.50 1 d PR
C6S C 1.0693(2) 0.94655(17) 0.56094(17) 0.089(5) Uani 0.50 1 d PR
H6SA H 1.1585 0.9461 0.6087 0.107 Uiso 0.50 1 d PR
C7S C 1.1858(2) 1.11821(17) 0.53860(17) 0.094(5) Uani 0.50 1 d PR
H7SA H 1.2357 1.0977 0.4930 0.112 Uiso 0.50 1 d PR
H7SB H 1.2439 1.1250 0.6104 0.112 Uiso 0.50 1 d PR
C8S C 1.1513(2) 1.22826(17) 0.52329(17) 0.078(2) Uani 0.50 1 d PR
H8SA H 1.2360 1.2818 0.5396 0.116 Uiso 0.50 1 d PR
H8SB H 1.0942 1.2215 0.4513 0.116 Uiso 0.50 1 d PR
H8SC H 1.1024 1.2490 0.5696 0.116 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 O01 87.71(8) 2 .
O1 Cu1 O01 92.29(8) . .
O1 Cu1 O01 92.29(8) 2 2
O1 Cu1 O01 87.71(8) . 2
O01 Cu1 O01 180.0 . 2
O1 Cu1 O2 94.73(8) 2 .
O1 Cu1 O2 85.27(8) . .
O01 Cu1 O2 100.39(7) . .
O01 Cu1 O2 79.61(7) 2 .
O1 Cu1 O2 85.27(8) 2 2
O1 Cu1 O2 94.73(8) . 2
O01 Cu1 O2 79.61(7) . 2
O01 Cu1 O2 100.39(7) 2 2
O2 Cu1 O2 180.0 . 2
C2 O1 Cu1 127.6(2) . .
F1 C1 F3 107.1(3) . .
F1 C1 F2 108.1(3) . .
F3 C1 F2 104.9(3) . .
F1 C1 C2 112.0(3) . .
F3 C1 C2 114.4(3) . .
F2 C1 C2 109.9(3) . .
O1 C2 C3 128.6(3) . .
O1 C2 C1 113.0(3) . .
C3 C2 C1 118.4(3) . .
C2 C3 C4 122.6(3) . .
O2 C4 C3 128.6(3) . .
O2 C4 C5 113.3(3) . .
C3 C4 C5 118.1(3) . .
F4 C5 F5 108.4(3) . .
F4 C5 F6 107.1(3) . .
F5 C5 F6 105.2(3) . .
F4 C5 C4 114.9(3) . .
F5 C5 C4 109.5(3) . .
F6 C5 C4 111.2(3) . .
C4 O2 Cu1 121.4(2) . .
O4 Cu2 O4 180.0 . 2_666
O4 Cu2 O3 92.16(8) . .
O4 Cu2 O3 87.84(8) 2_666 .
O4 Cu2 O3 87.84(8) . 2_666
O4 Cu2 O3 92.16(8) 2_666 2_666
O3 Cu2 O3 180.000(1) . 2_666
O4 Cu2 N3 84.37(8) . .
O4 Cu2 N3 95.63(8) 2_666 .
O3 Cu2 N3 86.30(8) . .
O3 Cu2 N3 93.70(8) 2_666 .
O4 Cu2 N3 95.63(8) . 2_666
O4 Cu2 N3 84.37(8) 2_666 2_666
O3 Cu2 N3 93.70(8) . 2_666
O3 Cu2 N3 86.30(8) 2_666 2_666
N3 Cu2 N3 180.00(11) . 2_666
C7 O3 Cu2 123.94(19) . .
F8 C6 F9 110.4(3) . .
F8 C6 F7 105.5(3) . .
F9 C6 F7 105.8(3) . .
F8 C6 C7 110.0(3) . .
F9 C6 C7 113.0(3) . .
F7 C6 C7 111.8(3) . .
O3 C7 C8 127.9(3) . .
O3 C7 C6 112.9(3) . .
C8 C7 C6 119.2(3) . .
C7 C8 C9 122.1(3) . .
O4 C9 C8 128.2(3) . .
O4 C9 C10 112.3(3) . .
C8 C9 C10 119.5(3) . .
F12 C10 F11 107.2(3) . .
F12 C10 F10 106.3(2) . .
F11 C10 F10 107.5(3) . .
F12 C10 C9 111.0(2) . .
F11 C10 C9 110.9(2) . .
F10 C10 C9 113.6(3) . .
C9 O4 Cu2 124.42(19) . .
N1 O01 Cu1 123.94(15) . .
O01 N1 C07 124.7(2) . .
O01 N1 C01 121.0(2) . .
C07 N1 C01 112.3(2) . .
N1 C01 C03 111.4(2) . .
N1 C01 C02 105.3(2) . .
C03 C01 C02 110.6(2) . .
N1 C01 C04 99.9(2) . .
C03 C01 C04 115.1(2) . .
C02 C01 C04 113.7(2) . .
N2 C04 C06 110.0(2) . .
N2 C04 C05 106.1(2) . .
C06 C04 C05 110.6(3) . .
N2 C04 C01 100.3(2) . .
C06 C04 C01 115.8(2) . .
C05 C04 C01 113.2(2) . .
O02 N2 C07 124.8(2) . .
O02 N2 C04 122.5(2) . .
C07 N2 C04 112.1(2) . .
N1 C07 N2 107.9(2) . .
N1 C07 C08 126.9(2) . .
N2 C07 C08 125.0(2) . .
C010 C08 C09 104.7(2) . .
C010 C08 C07 126.7(2) . .
C09 C08 C07 128.6(3) . .
N3 C09 C08 111.4(2) . .
C09 N3 N4 105.2(2) . .
C09 N3 Cu2 125.57(18) . .
N4 N3 Cu2 129.00(16) . .
C010 N4 N3 111.7(2) . .
C010 N4 C041 128.9(2) . .
N3 N4 C041 119.5(2) . .
N4 C041 C042 114.8(2) . .
C041 C042 C043 111.9(2) . .
C044 C043 C042 115.1(3) . .
N4 C010 C08 107.1(2) . .
C2S C1S C1S 73.4(3) 2_776 2_776
C2S C1S C2S 124.9(2) 2_776 .
C1S C1S C2S 51.5(2) 2_776 .
C2S C1S C6S 4.9(2) 2_776 .
C1S C1S C6S 68.5(2) 2_776 .
C2S C1S C6S 120.0 . .
C2S C1S C3S 66.5(2) 2_776 2_776
C1S C1S C3S 139.9(4) 2_776 2_776
C2S C1S C3S 168.54(19) . 2_776
C6S C1S C3S 71.46(19) . 2_776
C2S C1S C6S 135.7(4) 2_776 2_776
C1S C1S C6S 62.3(2) 2_776 2_776
C2S C1S C6S 10.76(18) . 2_776
C6S C1S C6S 130.76(18) . 2_776
C3S C1S C6S 157.8(4) 2_776 2_776
C2S C1S C7S 109.8(2) 2_776 .
C1S C1S C7S 175.9(2) 2_776 .
C2S C1S C7S 125.2 . .
C6S C1S C7S 114.7 . .
C3S C1S C7S 43.35(19) 2_776 .
C6S C1S C7S 114.49(18) 2_776 .
C2S C1S C4S 121.3(4) 2_776 2_776
C1S C1S C4S 165.3(4) 2_776 2_776
C2S C1S C4S 113.76(17) . 2_776
C6S C1S C4S 126.24(17) . 2_776
C3S C1S C4S 54.78(16) 2_776 2_776
C6S C1S C4S 103.0(3) 2_776 2_776
C7S C1S C4S 11.87(17) . 2_776
C2S C1S C5S 171.7(4) 2_776 2_776
C1S C1S C5S 114.9(3) 2_776 2_776
C2S C1S C5S 63.38(16) . 2_776
C6S C1S C5S 176.62(17) . 2_776
C3S C1S C5S 105.2(3) 2_776 2_776
C6S C1S C5S 52.62(15) 2_776 2_776
C7S C1S C5S 61.93(16) . 2_776
C4S C1S C5S 50.38(13) 2_776 2_776
C6S C2S C1S 154.5(12) 2_776 2_776
C6S C2S C1S 99.4(10) 2_776 .
C1S C2S C1S 55.1(2) 2_776 .
C6S C2S C3S 140.6(10) 2_776 .
C1S C2S C3S 64.9(2) 2_776 .
C1S C2S C3S 120.0 . .
C6S C2S C5S 33.2(8) 2_776 2_776
C1S C2S C5S 121.3(4) 2_776 2_776
C1S C2S C5S 66.25(17) . 2_776
C3S C2S C5S 173.75(17) . 2_776
C7S C3S C2S 123.6(2) 2_776 .
C7S C3S C4S 5.6(2) 2_776 .
C2S C3S C4S 120.0 . .
C7S C3S C1S 75.2(3) 2_776 2_776
C2S C3S C1S 48.54(19) . 2_776
C4S C3S C1S 71.46(19) . 2_776
C7S C3S C6S 129.8(4) 2_776 2_776
C2S C3S C6S 6.25(17) . 2_776
C4S C3S C6S 126.24(17) . 2_776
C1S C3S C6S 54.78(16) 2_776 2_776
C7S C4S C8S 162.7(10) 2_776 2_776
C7S C4S C5S 130.8(8) 2_776 .
C8S C4S C5S 64.2(2) 2_776 .
C7S C4S C3S 17.8(8) 2_776 .
C8S C4S C3S 155.2(2) 2_776 .
C5S C4S C3S 120.0 . .
C7S C4S C1S 66.6(7) 2_776 2_776
C8S C4S C1S 123.8(3) 2_776 2_776
C5S C4S C1S 66.24(17) . 2_776
C3S C4S C1S 53.76(17) . 2_776
C8S C5S C4S 52.63(19) 2_776 .
C8S C5S C6S 155.90(18) 2_776 .
C4S C5S C6S 120.0 . .
C8S C5S C7S 61.54(19) 2_776 2_776
C4S C5S C7S 9.03(16) . 2_776
C6S C5S C7S 111.35(16) . 2_776
C8S C5S C2S 152.8(3) 2_776 2_776
C4S C5S C2S 113.75(17) . 2_776
C6S C5S C2S 6.25(17) . 2_776
C7S C5S C2S 105.1(3) 2_776 2_776
C8S C5S C1S 111.0(3) 2_776 2_776
C4S C5S C1S 63.38(16) . 2_776
C6S C5S C1S 56.62(16) . 2_776
C7S C5S C1S 54.79(15) 2_776 2_776
C2S C5S C1S 50.38(13) 2_776 2_776
C2S C6S C1S 20.6(10) 2_776 .
C2S C6S C5S 140.6(10) 2_776 .
C1S C6S C5S 120.0 . .
C2S C6S C1S 69.8(9) 2_776 2_776
C1S C6S C1S 49.24(18) . 2_776
C5S C6S C1S 70.76(18) . 2_776
C2S C6S C3S 33.2(8) 2_776 2_776
C1S C6S C3S 53.76(17) . 2_776
C5S C6S C3S 173.76(17) . 2_776
C1S C6S C3S 103.0(3) 2_776 2_776
C4S C7S C3S 156.6(10) 2_776 2_776
C4S C7S C1S 101.6(8) 2_776 .
C3S C7S C1S 61.4(3) 2_776 .
C4S C7S C8S 13.6(8) 2_776 .
C3S C7S C8S 153.0(2) 2_776 .
C1S C7S C8S 110.1 . .
C4S C7S C5S 40.1(7) 2_776 2_776
C3S C7S C5S 124.5(4) 2_776 2_776
C1S C7S C5S 63.28(16) . 2_776
C8S C7S C5S 52.02(16) . 2_776
C4S C8S C5S 63.1(2) 2_776 2_776
C4S C8S C7S 3.7(2) 2_776 .
C5S C8S C7S 66.44(19) 2_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.009(2) 2
Cu1 O1 2.009(2) .
Cu1 O01 2.0177(19) .
Cu1 O01 2.0177(19) 2
Cu1 O2 2.207(2) .
Cu1 O2 2.207(2) 2
O1 C2 1.255(3) .
C1 F1 1.286(4) .
C1 F3 1.319(4) .
C1 F2 1.329(4) .
C1 C2 1.524(4) .
C2 C3 1.375(4) .
C3 C4 1.392(4) .
C4 O2 1.243(4) .
C4 C5 1.517(5) .
C5 F4 1.313(4) .
C5 F5 1.320(4) .
C5 F6 1.318(4) .
Cu2 O4 1.9442(18) .
Cu2 O4 1.9443(18) 2_666
Cu2 O3 1.9612(19) .
Cu2 O3 1.9612(19) 2_666
Cu2 N3 2.461(2) .
Cu2 N3 2.461(2) 2_666
O3 C7 1.257(3) .
C6 F8 1.305(4) .
C6 F9 1.308(4) .
C6 F7 1.324(4) .
C6 C7 1.540(4) .
C7 C8 1.379(4) .
C8 C9 1.380(4) .
C9 O4 1.253(3) .
C9 C10 1.528(4) .
C10 F12 1.317(4) .
C10 F11 1.322(4) .
C10 F10 1.326(3) .
O01 N1 1.306(3) .
N1 C07 1.330(3) .
N1 C01 1.505(3) .
C01 C03 1.511(4) .
C01 C02 1.531(4) .
C01 C04 1.556(4) .
C04 N2 1.496(3) .
C04 C06 1.514(4) .
C04 C05 1.531(4) .
N2 O02 1.274(3) .
N2 C07 1.362(3) .
C07 C08 1.432(4) .
C08 C010 1.378(4) .
C08 C09 1.403(4) .
C09 N3 1.317(4) .
N3 N4 1.361(3) .
N4 C010 1.339(3) .
N4 C041 1.459(3) .
C041 C042 1.487(4) .
C042 C043 1.516(4) .
C043 C044 1.492(5) .
C1S C2S 1.135(5) 2_776
C1S C1S 1.189(5) 2_776
C1S C2S 1.3899 .
C1S C6S 1.3900 .
C1S C3S 1.372(5) 2_776
C1S C6S 1.461(5) 2_776
C1S C7S 1.5108 .
C1S C4S 1.613(5) 2_776
C1S C5S 1.652(5) 2_776
C2S C6S 0.276(4) 2_776
C2S C1S 1.136(5) 2_776
C2S C3S 1.3900 .
C2S C5S 1.613(5) 2_776
C3S C7S 1.073(5) 2_776
C3S C4S 1.3901 .
C3S C1S 1.372(5) 2_776
C3S C6S 1.613(5) 2_776
C4S C7S 0.339(5) 2_776
C4S C8S 1.238(5) 2_776
C4S C5S 1.3900 .
C4S C1S 1.613(5) 2_776
C5S C8S 1.403(5) 2_776
C5S C6S 1.3901 .
C5S C7S 1.632(5) 2_776
C5S C2S 1.613(5) 2_776
C5S C1S 1.652(5) 2_776
C6S C2S 0.276(4) 2_776
C6S C1S 1.461(5) 2_776
C6S C3S 1.613(5) 2_776
C7S C4S 0.339(5) 2_776
C7S C3S 1.073(5) 2_776
C7S C8S 1.5649 .
C7S C5S 1.632(5) 2_776
C8S C4S 1.238(5) 2_776
C8S C5S 1.403(5) 2_776
