#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325635.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_4325635
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 H29 Cu F12 N4 O6'
_chemical_formula_weight         809.09
_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                99.786(7)
_cell_angle_beta                 102.676(7)
_cell_angle_gamma                105.022(7)
_cell_formula_units_Z            2
_cell_length_a                   10.419(4)
_cell_length_b                   13.175(6)
_cell_length_c                   14.122(6)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.50
_cell_volume                     1772.9(13)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13724
_diffrn_reflns_theta_full        23.66
_diffrn_reflns_theta_max         23.66
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prizm
_exptl_crystal_F_000             820
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_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          0.1639
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                3257
_reflns_number_total             5249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_40.cif
_cod_data_source_block           styr180
_cod_database_code               4325635
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 1.0000 -0.5000 0.0437(3) Uani 1 2 d S
O1 O 0.3463(4) 0.8528(3) -0.5380(3) 0.0583(11) Uani 1 1 d .
C1 C 0.1483(9) 0.7183(7) -0.5386(6) 0.071(2) Uani 1 1 d .
F1 F 0.229(3) 0.643(3) -0.516(2) 0.082(6) Uani 0.50 1 d P
F2 F 0.088(2) 0.696(2) -0.6459(15) 0.086(5) Uani 0.50 1 d P
F3 F 0.0468(5) 0.6983(3) -0.4925(4) 0.1000(15) Uani 1 1 d .
F1A F 0.212(4) 0.660(3) -0.526(3) 0.121(11) Uani 0.50 1 d P
F2A F 0.074(3) 0.678(3) -0.622(2) 0.139(10) Uani 0.50 1 d P
C2 C 0.2377(7) 0.8380(5) -0.5096(5) 0.0536(16) Uani 1 1 d .
C3 C 0.1905(6) 0.9150(5) -0.4595(5) 0.0564(17) Uani 1 1 d .
H3A H 0.1087 0.8913 -0.4395 0.068 Uiso 1 1 calc R
C4 C 0.2581(6) 1.0240(5) -0.4381(4) 0.0523(16) Uani 1 1 d .
C5 C 0.1991(7) 1.1037(6) -0.3852(6) 0.0670(19) Uani 1 1 d .
F4 F 0.0782(4) 1.0594(3) -0.3690(3) 0.0929(14) Uani 1 1 d .
F5 F 0.2868(5) 1.1619(4) -0.2959(3) 0.0999(15) Uani 1 1 d .
F6 F 0.1792(4) 1.1770(3) -0.4383(4) 0.0920(14) Uani 1 1 d .
O2 O 0.3713(4) 1.0734(3) -0.4576(3) 0.0532(11) Uani 1 1 d .
Cu2 Cu 0.0000 0.5000 -1.0000 0.0483(3) Uani 1 2 d S
O3 O 0.1520(4) 0.4387(3) -1.0052(3) 0.0525(11) Uani 1 1 d .
C6 C 0.3108(8) 0.3695(6) -1.0691(6) 0.070(2) Uani 1 1 d .
F7 F 0.2363(5) 0.2654(3) -1.0928(4) 0.1013(15) Uani 1 1 d .
F8 F 0.3917(5) 0.3896(4) -0.9760(4) 0.1003(15) Uani 1 1 d .
F9 F 0.3910(5) 0.3821(4) -1.1304(4) 0.1002(15) Uani 1 1 d .
C7 C 0.2126(6) 0.4401(5) -1.0749(5) 0.0565(17) Uani 1 1 d .
C8 C 0.1989(7) 0.4948(5) -1.1524(5) 0.0605(18) Uani 1 1 d .
H8A H 0.2526 0.4892 -1.1982 0.073 Uiso 1 1 calc R
C9 C 0.1093(7) 0.5564(5) -1.1638(5) 0.0568(17) Uani 1 1 d .
C10 C 0.1011(11) 0.6120(9) -1.2506(8) 0.079(2) Uani 1 1 d .
F10 F -0.035(3) 0.599(2) -1.301(2) 0.116(10) Uani 0.50 1 d P
F11 F 0.1481(17) 0.7264(15) -1.2139(17) 0.095(6) Uani 0.50 1 d P
F12 F 0.142(3) 0.569(3) -1.325(2) 0.122(10) Uani 0.50 1 d P
F10A F 0.136(3) 0.707(2) -1.2230(18) 0.180(14) Uani 0.50 1 d P
F11A F 0.204(3) 0.607(3) -1.297(3) 0.113(9) Uani 0.50 1 d P
F12A F -0.018(3) 0.5821(17) -1.3092(16) 0.123(11) Uani 0.50 1 d P
O4 O 0.0305(4) 0.5739(3) -1.1101(3) 0.0527(11) Uani 1 1 d .
O01 O 0.4656(4) 1.0202(3) -0.6587(3) 0.0568(11) Uani 1 1 d .
N1 N 0.3587(6) 1.0371(4) -0.7151(4) 0.0548(13) Uani 1 1 d .
C01 C 0.3590(7) 1.1495(5) -0.7252(5) 0.0555(17) Uani 1 1 d .
C02 C 0.4630(8) 1.1819(5) -0.7870(6) 0.089(3) Uani 1 1 d .
H02A H 0.5573 1.1948 -0.7459 0.134 Uiso 1 1 calc R
H02B H 0.4555 1.2481 -0.8074 0.134 Uiso 1 1 calc R
H02C H 0.4417 1.1233 -0.8465 0.134 Uiso 1 1 calc R
C03 C 0.4080(7) 1.2288(5) -0.6215(5) 0.0658(19) Uani 1 1 d .
H03A H 0.3413 1.2079 -0.5836 0.099 Uiso 1 1 calc R
H03B H 0.4152 1.3024 -0.6295 0.099 Uiso 1 1 calc R
H03C H 0.4987 1.2267 -0.5854 0.099 Uiso 1 1 calc R
C04 C 0.2036(7) 1.1266(5) -0.7824(5) 0.0620(18) Uani 1 1 d .
C05 C 0.1753(9) 1.1886(6) -0.8641(6) 0.099(3) Uani 1 1 d .
H05A H 0.1998 1.2659 -0.8330 0.148 Uiso 1 1 calc R
H05B H 0.0770 1.1611 -0.9010 0.148 Uiso 1 1 calc R
H05C H 0.2310 1.1781 -0.9104 0.148 Uiso 1 1 calc R
C06 C 0.1108(7) 1.1371(6) -0.7113(6) 0.078(2) Uani 1 1 d .
H06A H 0.1330 1.2134 -0.6775 0.117 Uiso 1 1 calc R
H06B H 0.1275 1.0951 -0.6614 0.117 Uiso 1 1 calc R
H06C H 0.0134 1.1093 -0.7502 0.117 Uiso 1 1 calc R
N2 N 0.1635(6) 1.0070(4) -0.8305(4) 0.0661(16) Uani 1 1 d .
O02 O 0.0492(6) 0.9567(4) -0.8975(4) 0.0912(17) Uani 1 1 d .
C07 C 0.2520(7) 0.9590(5) -0.7842(5) 0.0544(16) Uani 1 1 d .
C08 C 0.2354(6) 0.8438(5) -0.8050(4) 0.0527(16) Uani 1 1 d .
C09 C 0.1238(6) 0.7595(5) -0.8784(5) 0.0553(16) Uani 1 1 d .
H09B H 0.0475 0.7708 -0.9215 0.066 Uiso 1 1 calc R
N3 N 0.1428(5) 0.6624(4) -0.8774(4) 0.0562(14) Uani 1 1 d .
N4 N 0.2654(5) 0.6836(4) -0.8043(4) 0.0519(13) Uani 1 1 d .
C041 C 0.3102(7) 0.5916(5) -0.7808(5) 0.072(2) Uani 1 1 d .
H04A H 0.3265 0.5525 -0.8411 0.086 Uiso 1 1 calc R
H04B H 0.2343 0.5411 -0.7645 0.086 Uiso 1 1 calc R
C042 C 0.4389(7) 0.6223(5) -0.6954(5) 0.0573(17) Uani 1 1 d .
H04C H 0.4238 0.6612 -0.6345 0.069 Uiso 1 1 calc R
H04D H 0.5162 0.6717 -0.7114 0.069 Uiso 1 1 calc R
C043 C 0.4772(7) 0.5214(5) -0.6758(5) 0.070(2) Uani 1 1 d .
H04E H 0.4027 0.4755 -0.6545 0.084 Uiso 1 1 calc R
H04F H 0.4826 0.4792 -0.7390 0.084 Uiso 1 1 calc R
C044 C 0.6128(8) 0.5469(6) -0.5970(6) 0.084(2) Uani 1 1 d .
H04G H 0.6310 0.4793 -0.5882 0.126 Uiso 1 1 calc R
H04H H 0.6076 0.5871 -0.5336 0.126 Uiso 1 1 calc R
H04I H 0.6876 0.5909 -0.6182 0.126 Uiso 1 1 calc R
C010 C 0.3205(5) 0.7897(4) -0.7606(4) 0.0519(16) Uani 1 1 d .
H01A H 0.4037 0.8223 -0.7081 0.062 Uiso 1 1 calc R
C1S C 0.4703(5) 1.0183(4) -0.0203(4) 0.094(5) Uiso 0.50 1 d PR
C2S C 0.6067(5) 1.0813(4) -0.0026(4) 0.136(8) Uiso 0.50 1 d PR
H2SA H 0.6268 1.1458 -0.0268 0.163 Uiso 0.50 1 d PR
C3S C 0.7138(5) 1.0509(4) 0.0503(4) 0.102(5) Uiso 0.50 1 d PR
H3SA H 0.8080 1.0944 0.0626 0.123 Uiso 0.50 1 d PR
C4S C 0.6846(5) 0.9575(4) 0.0854(4) 0.079(5) Uiso 0.50 1 d PR
H4SA H 0.7586 0.9365 0.1219 0.095 Uiso 0.50 1 d PR
C5S C 0.5482(5) 0.8945(4) 0.0677(4) 0.113(6) Uiso 0.50 1 d PR
H5SA H 0.5280 0.8300 0.0919 0.135 Uiso 0.50 1 d PR
C6S C 0.4411(5) 0.9249(4) 0.0148(4) 0.086(5) Uiso 0.50 1 d PR
H6SA H 0.3469 0.8814 0.0025 0.103 Uiso 0.50 1 d PR
C7S C 0.3882(5) 1.0687(4) -0.0840(4) 0.251(16) Uiso 0.50 1 d PR
H7SA H 0.4365 1.1244 -0.1097 0.301 Uiso 0.50 1 d PR
C8S C 0.2620(5) 1.0443(4) -0.1067(4) 0.277(19) Uiso 0.50 1 d PR
H8SA H 0.2102 0.9889 -0.0825 0.416 Uiso 0.50 1 d PR
H8SB H 0.2158 1.0807 -0.1485 0.416 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 180.0 . 2_674
O2 Cu1 O1 89.79(16) . .
O2 Cu1 O1 90.21(16) 2_674 .
O2 Cu1 O1 90.21(16) . 2_674
O2 Cu1 O1 89.79(16) 2_674 2_674
O1 Cu1 O1 179.999(1) . 2_674
O2 Cu1 O01 81.11(15) . 2_674
O2 Cu1 O01 98.89(15) 2_674 2_674
O1 Cu1 O01 85.68(15) . 2_674
O1 Cu1 O01 94.31(15) 2_674 2_674
O2 Cu1 O01 98.89(15) . .
O2 Cu1 O01 81.11(15) 2_674 .
O1 Cu1 O01 94.32(15) . .
O1 Cu1 O01 85.69(15) 2_674 .
O01 Cu1 O01 180.000(1) 2_674 .
C2 O1 Cu1 123.7(4) . .
F1A C1 F2A 104(3) . .
F1A C1 F3 109.3(17) . .
F2A C1 F3 95.7(16) . .
F1A C1 F2 107(2) . .
F2A C1 F2 17.3(15) . .
F3 C1 F2 109.6(11) . .
F1A C1 F1 3(2) . .
F2A C1 F1 106(2) . .
F3 C1 F1 106.3(11) . .
F2 C1 F1 109.9(17) . .
F1A C1 C2 112.8(19) . .
F2A C1 C2 120.2(13) . .
F3 C1 C2 113.5(7) . .
F2 C1 C2 104.0(9) . .
F1 C1 C2 113.4(14) . .
O1 C2 C3 128.3(6) . .
O1 C2 C1 113.1(6) . .
C3 C2 C1 118.6(6) . .
C4 C3 C2 122.3(6) . .
O2 C4 C3 128.9(6) . .
O2 C4 C5 111.6(5) . .
C3 C4 C5 119.5(6) . .
F4 C5 F5 107.0(6) . .
F4 C5 F6 106.2(6) . .
F5 C5 F6 105.5(6) . .
F4 C5 C4 114.9(6) . .
F5 C5 C4 111.7(6) . .
F6 C5 C4 111.0(6) . .
C4 O2 Cu1 124.0(4) . .
O3 Cu2 O3 179.999(2) . 2_563
O3 Cu2 O4 87.71(17) . 2_563
O3 Cu2 O4 92.29(17) 2_563 2_563
O3 Cu2 O4 92.29(17) . .
O3 Cu2 O4 87.71(17) 2_563 .
O4 Cu2 O4 179.999(2) 2_563 .
O3 Cu2 N3 94.62(17) . .
O3 Cu2 N3 85.37(17) 2_563 .
O4 Cu2 N3 89.73(16) 2_563 .
O4 Cu2 N3 90.27(16) . .
O3 Cu2 N3 85.38(17) . 2_563
O3 Cu2 N3 94.63(17) 2_563 2_563
O4 Cu2 N3 90.27(16) 2_563 2_563
O4 Cu2 N3 89.73(16) . 2_563
N3 Cu2 N3 179.999(1) . 2_563
C7 O3 Cu2 123.8(4) . .
F9 C6 F7 107.5(6) . .
F9 C6 F8 108.4(6) . .
F7 C6 F8 106.2(6) . .
F9 C6 C7 113.7(6) . .
F7 C6 C7 109.4(6) . .
F8 C6 C7 111.2(6) . .
O3 C7 C8 128.7(6) . .
O3 C7 C6 112.2(6) . .
C8 C7 C6 119.2(6) . .
C9 C8 C7 122.1(6) . .
O4 C9 C8 128.1(6) . .
O4 C9 C10 113.7(7) . .
C8 C9 C10 118.2(7) . .
F10A C10 F12A 108(2) . .
F10A C10 F12 119(2) . .
F12A C10 F12 88(2) . .
F10A C10 F10 96.8(19) . .
F12A C10 F10 13(2) . .
F12 C10 F10 99.6(19) . .
F10A C10 F11A 96(2) . .
F12A C10 F11A 114(2) . .
F12 C10 F11A 29(2) . .
F10 C10 F11A 123.8(19) . .
F10A C10 F11 3(2) . .
F12A C10 F11 110.4(16) . .
F12 C10 F11 119.0(17) . .
F10 C10 F11 99.1(14) . .
F11A C10 F11 95.9(16) . .
F10A C10 C9 112.4(14) . .
F12A C10 C9 112.5(12) . .
F12 C10 C9 114.7(16) . .
F10 C10 C9 112.1(14) . .
F11A C10 C9 112.4(17) . .
F11 C10 C9 110.4(12) . .
F11A F12 C10 81(5) . .
F11A F12 F12A 121(6) . .
C10 F12 F12A 44.6(12) . .
F12 F11A C10 69(5) . .
C10 F12A F12 47.6(16) . .
C9 O4 Cu2 123.9(4) . .
N1 O01 Cu1 128.5(3) . .
O01 N1 C07 124.9(5) . .
O01 N1 C01 121.6(5) . .
C07 N1 C01 112.2(5) . .
N1 C01 C03 110.5(5) . .
N1 C01 C02 105.0(5) . .
C03 C01 C02 110.3(5) . .
N1 C01 C04 100.5(5) . .
C03 C01 C04 114.9(5) . .
C02 C01 C04 114.7(6) . .
N2 C04 C05 109.5(5) . .
N2 C04 C06 105.8(5) . .
C05 C04 C06 110.5(6) . .
N2 C04 C01 100.7(5) . .
C05 C04 C01 116.4(6) . .
C06 C04 C01 113.0(5) . .
O02 N2 C07 125.0(5) . .
O02 N2 C04 122.2(6) . .
C07 N2 C04 112.1(5) . .
N1 C07 N2 108.4(5) . .
N1 C07 C08 125.6(6) . .
N2 C07 C08 126.0(6) . .
C010 C08 C09 104.4(5) . .
C010 C08 C07 129.0(5) . .
C09 C08 C07 126.6(6) . .
N3 C09 C08 110.3(6) . .
C09 N3 N4 105.4(5) . .
C09 N3 Cu2 122.7(4) . .
N4 N3 Cu2 131.3(4) . .
C010 N4 N3 111.4(5) . .
C010 N4 C041 130.0(5) . .
N3 N4 C041 118.4(5) . .
N4 C041 C042 114.4(5) . .
C041 C042 C043 110.8(5) . .
C044 C043 C042 113.6(6) . .
N4 C010 C08 108.5(5) . .
C6S C1S C1S 86.8(8) 2_675 2_675
C6S C1S C6S 133.0(6) 2_675 .
C1S C1S C6S 46.2(5) 2_675 .
C6S C1S C2S 13.0(6) 2_675 .
C1S C1S C2S 73.8(5) 2_675 .
C6S C1S C2S 120.0 . .
C6S C1S C5S 65.8(5) 2_675 2_675
C1S C1S C5S 152.5(9) 2_675 2_675
C6S C1S C5S 161.2(4) . 2_675
C2S C1S C5S 78.8(4) . 2_675
C6S C1S C7S 92.1(6) 2_675 .
C1S C1S C7S 176.3(5) 2_675 .
C6S C1S C7S 134.8 . .
C2S C1S C7S 104.9 . .
C5S C1S C7S 26.7(4) 2_675 .
C6S C1S C2S 151.4(10) 2_675 2_675
C1S C1S C2S 64.7(5) 2_675 2_675
C6S C1S C2S 18.5(4) . 2_675
C2S C1S C2S 138.5(4) . 2_675
C5S C1S C2S 142.7(8) 2_675 2_675
C7S C1S C2S 116.5(4) . 2_675
C6S C1S C4S 114.7(8) 2_675 2_675
C1S C1S C4S 158.4(8) 2_675 2_675
C6S C1S C4S 112.3(3) . 2_675
C2S C1S C4S 127.7(3) . 2_675
C5S C1S C4S 49.0(3) 2_675 2_675
C7S C1S C4S 23.3(3) . 2_675
C2S C1S C4S 93.8(5) 2_675 2_675
C6S C1S C3S 159.8(9) 2_675 2_675
C1S C1S C3S 113.3(7) 2_675 2_675
C6S C1S C3S 67.1(3) . 2_675
C2S C1S C3S 172.8(3) . 2_675
C5S C1S C3S 94.1(6) 2_675 2_675
C7S C1S C3S 68.0(3) . 2_675
C2S C1S C3S 48.6(3) 2_675 2_675
C4S C1S C3S 45.1(3) 2_675 2_675
C6S C2S C1S 28.8(12) 2_675 .
C6S C2S C3S 148.7(12) 2_675 .
C1S C2S C3S 120.0 . .
C6S C2S C1S 70.2(11) 2_675 2_675
C1S C2S C1S 41.5(4) . 2_675
C3S C2S C1S 78.5(4) . 2_675
C6S C2S C5S 23.6(9) 2_675 2_675
C1S C2S C5S 52.3(3) . 2_675
C3S C2S C5S 172.2(3) . 2_675
C1S C2S C5S 93.7(5) 2_675 2_675
C4S C3S C2S 120.0 . .
C4S C3S C8S 20.0(3) . 2_675
C2S C3S C8S 140.0(3) . 2_675
C4S C3S C6S 112.3(3) . 2_675
C2S C3S C6S 7.8(3) . 2_675
C8S C3S C6S 132.2(6) 2_675 2_675
C4S C3S C1S 67.1(3) . 2_675
C2S C3S C1S 52.9(3) . 2_675
C8S C3S C1S 87.1(4) 2_675 2_675
C6S C3S C1S 45.1(3) 2_675 2_675
C4S C3S C7S 20.7(3) . 2_675
C2S C3S C7S 99.7(3) . 2_675
C8S C3S C7S 40.4(2) 2_675 2_675
C6S C3S C7S 91.9(4) 2_675 2_675
C1S C3S C7S 46.9(2) 2_675 2_675
C8S C4S C7S 135.1(16) 2_675 2_675
C8S C4S C3S 105.0(9) 2_675 .
C7S C4S C3S 117.9(8) 2_675 .
C8S C4S C5S 135.0(9) 2_675 .
C7S C4S C5S 10.6(8) 2_675 .
C3S C4S C5S 120.0 . .
C8S C4S C1S 172.4(12) 2_675 2_675
C7S C4S C1S 51.3(7) 2_675 2_675
C3S C4S C1S 67.7(3) . 2_675
C5S C4S C1S 52.3(3) . 2_675
C7S C5S C6S 117.6(9) 2_675 .
C7S C5S C4S 11.7(8) 2_675 .
C6S C5S C4S 120.0 . .
C7S C5S C1S 77.1(8) 2_675 2_675
C6S C5S C1S 41.2(4) . 2_675
C4S C5S C1S 78.8(4) . 2_675
C7S C5S C2S 125.0(11) 2_675 2_675
C6S C5S C2S 7.8(3) . 2_675
C4S C5S C2S 127.7(3) . 2_675
C1S C5S C2S 49.0(3) 2_675 2_675
C7S C5S C8S 18.2(6) 2_675 2_675
C6S C5S C8S 132.8(3) . 2_675
C4S C5S C8S 12.8(3) . 2_675
C1S C5S C8S 91.6(5) 2_675 2_675
C2S C5S C8S 140.6(6) 2_675 2_675
C2S C6S C1S 138.2(17) 2_675 2_675
C2S C6S C5S 148.7(12) 2_675 .
C1S C6S C5S 73.0(6) 2_675 .
C2S C6S C1S 91.3(12) 2_675 .
C1S C6S C1S 47.0(6) 2_675 .
C5S C6S C1S 120.0 . .
C2S C6S C7S 166.0(15) 2_675 2_675
C1S C6S C7S 54.1(5) 2_675 2_675
C5S C6S C7S 19.4(3) . 2_675
C1S C6S C7S 101.1(3) . 2_675
C2S C6S C3S 23.6(9) 2_675 2_675
C1S C6S C3S 114.7(8) 2_675 2_675
C5S C6S C3S 172.2(3) . 2_675
C1S C6S C3S 67.7(3) . 2_675
C7S C6S C3S 167.8(6) 2_675 2_675
C5S C7S C4S 157.7(16) 2_675 2_675
C5S C7S C8S 151.9(9) 2_675 .
C4S C7S C8S 19.5(8) 2_675 .
C5S C7S C1S 76.1(9) 2_675 .
C4S C7S C1S 105.4(8) 2_675 .
C8S C7S C1S 124.8 . .
C5S C7S C6S 43.0(7) 2_675 2_675
C4S C7S C6S 138.0(10) 2_675 2_675
C8S C7S C6S 157.4(3) . 2_675
C1S C7S C6S 33.8(3) . 2_675
C5S C7S C3S 139.1(12) 2_675 2_675
C4S C7S C3S 41.4(6) 2_675 2_675
C8S C7S C3S 60.2(3) . 2_675
C1S C7S C3S 65.0(3) . 2_675
C6S C7S C3S 98.8(5) 2_675 2_675
C4S C8S C7S 25.3(9) 2_675 .
C4S C8S C3S 55.0(8) 2_675 2_675
C7S C8S C3S 79.4(3) . 2_675
C4S C8S C5S 32.2(7) 2_675 2_675
C7S C8S C5S 9.9(3) . 2_675
C3S C8S C5S 87.2(5) 2_675 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.979(4) .
Cu1 O2 1.979(4) 2_674
Cu1 O1 2.067(4) .
Cu1 O1 2.067(4) 2_674
Cu1 O01 2.263(4) 2_674
Cu1 O01 2.263(4) .
O1 C2 1.261(7) .
C1 F1A 1.15(4) .
C1 F2A 1.20(3) .
C1 F3 1.352(8) .
C1 F2 1.45(2) .
C1 F1 1.48(3) .
C1 C2 1.541(9) .
C2 C3 1.392(8) .
C3 C4 1.372(8) .
C4 O2 1.303(6) .
C4 C5 1.520(9) .
C5 F4 1.330(7) .
C5 F5 1.348(8) .
C5 F6 1.348(8) .
Cu2 O3 1.965(4) .
Cu2 O3 1.965(4) 2_563
Cu2 O4 2.009(4) 2_563
Cu2 O4 2.009(4) .
Cu2 N3 2.398(5) .
Cu2 N3 2.398(5) 2_563
O3 C7 1.280(7) .
C6 F9 1.330(7) .
C6 F7 1.331(8) .
C6 F8 1.337(8) .
C6 C7 1.550(9) .
C7 C8 1.410(9) .
C8 C9 1.388(9) .
C9 O4 1.270(7) .
C9 C10 1.529(10) .
C10 F10A 1.18(3) .
C10 F12A 1.25(2) .
C10 F12 1.31(3) .
C10 F10 1.39(3) .
C10 F11A 1.39(3) .
C10 F11 1.42(2) .
F12 F11A 0.69(5) .
F12 F12A 1.78(4) .
O01 N1 1.313(6) .
N1 C07 1.355(7) .
N1 C01 1.512(7) .
C01 C03 1.541(8) .
C01 C02 1.555(8) .
C01 C04 1.567(9) .
C04 N2 1.513(8) .
C04 C05 1.543(9) .
C04 C06 1.553(9) .
N2 O02 1.279(6) .
N2 C07 1.361(8) .
C07 C08 1.453(8) .
C08 C010 1.386(8) .
C08 C09 1.439(8) .
C09 N3 1.346(7) .
N3 N4 1.384(6) .
N4 C010 1.342(6) .
N4 C041 1.469(7) .
C041 C042 1.503(8) .
C042 C043 1.534(8) .
C043 C044 1.511(9) .
C1S C6S 1.005(9) 2_675
C1S C1S 1.019(11) 2_675
C1S C6S 1.3900 .
C1S C2S 1.3901 .
C1S C5S 1.457(10) 2_675
C1S C7S 1.4631 .
C1S C2S 1.477(9) 2_675
C1S C4S 1.807(11) 2_675
C1S C3S 1.815(10) 2_675
C2S C6S 0.469(10) 2_675
C2S C3S 1.3901 .
C2S C1S 1.477(9) 2_675
C2S C5S 1.807(11) 2_675
C3S C4S 1.3900 .
C3S C8S 1.639(10) 2_675
C3S C6S 1.808(11) 2_675
C3S C1S 1.815(10) 2_675
C3S C7S 1.857(9) 2_675
C4S C8S 0.580(11) 2_675
C4S C7S 0.742(10) 2_675
C4S C5S 1.3900 .
C4S C1S 1.807(11) 2_675
C5S C7S 0.675(10) 2_675
C5S C6S 1.3898 .
C5S C1S 1.457(10) 2_675
C5S C2S 1.807(11) 2_675
C5S C8S 1.846(10) 2_675
C6S C2S 0.469(10) 2_675
C6S C1S 1.005(9) 2_675
C6S C7S 1.805(11) 2_675
C6S C3S 1.808(11) 2_675
C7S C5S 0.675(10) 2_675
C7S C4S 0.742(10) 2_675
C7S C8S 1.2229 .
C7S C6S 1.805(11) 2_675
C7S C3S 1.857(9) 2_675
C8S C4S 0.580(11) 2_675
C8S C3S 1.639(10) 2_675
C8S C5S 1.846(10) 2_675
