#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325624.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_4325624
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                98.938(3)
_cell_angle_beta                 105.919(3)
_cell_angle_gamma                101.882(3)
_cell_formula_units_Z            2
_cell_length_a                   10.206(2)
_cell_length_b                   12.974(3)
_cell_length_c                   13.473(3)
_cell_measurement_reflns_used    4526
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.34
_cell_volume                     1635.7(6)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11814
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     683
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0516
_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)+(0.0708P)²+0.9852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                5284
_reflns_number_total             6598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_29.cif
_cod_data_source_block           mxyl120
_cod_database_code               4325624
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 0.01938(14) Uani 1 2 d S
O1 O 0.1671(2) 0.1351(2) 0.04206(17) 0.0362(6) Uani 1 1 d .
C1 C 0.3557(4) 0.2651(3) 0.0339(3) 0.0369(8) Uani 1 1 d .
F1 F 0.279(2) 0.339(2) 0.0081(13) 0.057(4) Uani 0.50 1 d P
F2 F 0.430(2) 0.2993(17) 0.1412(18) 0.052(4) Uani 0.50 1 d P
F3 F 0.4368(15) 0.279(2) -0.016(2) 0.035(3) Uani 0.50 1 d P
F1A F 0.2721(19) 0.319(2) 0.0051(18) 0.073(6) Uani 0.50 1 d P
F2A F 0.408(2) 0.2958(18) 0.133(2) 0.076(6) Uani 0.50 1 d P
F3A F 0.4713(15) 0.284(2) -0.007(3) 0.037(3) Uani 0.50 1 d P
C2 C 0.2682(3) 0.1471(3) 0.0065(2) 0.0311(7) Uani 1 1 d .
C3 C 0.3101(3) 0.0703(3) -0.0508(3) 0.0298(7) Uani 1 1 d .
H3A H 0.377(4) 0.089(3) -0.074(3) 0.030(9) Uiso 1 1 d .
C4 C 0.2423(3) -0.0393(3) -0.0739(3) 0.0308(7) Uani 1 1 d .
C5 C 0.2917(4) -0.1164(3) -0.1427(3) 0.0437(9) Uani 1 1 d .
F4 F 0.3193(3) -0.1964(2) -0.0967(3) 0.0729(8) Uani 1 1 d .
F5 F 0.1887(3) -0.1620(2) -0.2334(2) 0.0630(7) Uani 1 1 d .
F6 F 0.4055(2) -0.07266(18) -0.1641(2) 0.0600(7) Uani 1 1 d .
O2 O 0.1436(2) -0.0845(2) -0.04602(19) 0.0356(6) Uani 1 1 d .
Cu2 Cu 0.5000 0.5000 0.5000 0.02440(15) Uani 1 2 d S
O3 O 0.6567(2) 0.43796(16) 0.49916(16) 0.0259(5) Uani 1 1 d .
C6 C 0.8172(4) 0.3654(3) 0.4412(3) 0.0337(8) Uani 1 1 d .
F7 F 0.9109(2) 0.3998(2) 0.53658(18) 0.0562(7) Uani 1 1 d .
F8 F 0.8869(2) 0.36899(17) 0.37139(18) 0.0446(5) Uani 1 1 d .
F9 F 0.7553(2) 0.26257(16) 0.43063(18) 0.0449(5) Uani 1 1 d .
C7 C 0.7082(3) 0.4308(2) 0.4259(3) 0.0276(7) Uani 1 1 d .
C8 C 0.6776(4) 0.4726(3) 0.3363(3) 0.0335(8) Uani 1 1 d .
H8A H 0.718(4) 0.456(3) 0.290(3) 0.048(12) Uiso 1 1 d .
C9 C 0.5808(4) 0.5342(2) 0.3197(3) 0.0302(7) Uani 1 1 d .
C10 C 0.5561(5) 0.5788(3) 0.2198(3) 0.0433(9) Uani 1 1 d .
F10 F 0.4135(7) 0.5679(6) 0.1743(5) 0.0309(14) Uani 0.50 1 d P
F11 F 0.607(3) 0.538(2) 0.1561(19) 0.083(6) Uani 0.50 1 d P
F12 F 0.6106(10) 0.6868(9) 0.2438(11) 0.049(2) Uani 0.50 1 d P
F10A F 0.586(2) 0.5237(17) 0.1391(16) 0.042(3) Uani 0.50 1 d P
F11A F 0.4274(18) 0.5748(16) 0.1779(13) 0.144(6) Uani 0.50 1 d P
F12A F 0.6249(19) 0.6742(12) 0.2415(12) 0.132(7) Uani 0.50 1 d P
O4 O 0.5119(2) 0.56047(16) 0.37713(17) 0.0274(5) Uani 1 1 d .
O01 O 0.0372(2) -0.01514(16) 0.14821(16) 0.0221(4) Uani 1 1 d .
N1 N 0.1522(2) -0.03376(19) 0.20414(19) 0.0208(5) Uani 1 1 d .
C01 C 0.1562(3) -0.1450(2) 0.2197(2) 0.0235(6) Uani 1 1 d .
C02 C 0.0685(4) -0.1688(3) 0.2913(3) 0.0348(8) Uani 1 1 d .
H02A H -0.018(5) -0.169(3) 0.259(3) 0.043(11) Uiso 1 1 d .
H02B H 0.104(4) -0.118(3) 0.353(3) 0.034(10) Uiso 1 1 d .
H02C H 0.066(4) -0.238(3) 0.304(3) 0.035(10) Uiso 1 1 d .
C03 C 0.0956(4) -0.2267(3) 0.1152(3) 0.0282(7) Uani 1 1 d .
H03A H -0.003(4) -0.229(3) 0.082(3) 0.033(9) Uiso 1 1 d .
H03B H 0.100(3) -0.298(3) 0.127(3) 0.023(8) Uiso 1 1 d .
H03C H 0.141(3) -0.211(3) 0.063(3) 0.026(9) Uiso 1 1 d .
C04 C 0.3172(3) -0.1257(2) 0.2739(2) 0.0257(7) Uani 1 1 d .
C05 C 0.3560(4) -0.1855(3) 0.3605(3) 0.0363(8) Uani 1 1 d .
H05A H 0.459(4) -0.171(3) 0.390(3) 0.043(11) Uiso 1 1 d .
H05B H 0.325(4) -0.258(3) 0.335(3) 0.039(10) Uiso 1 1 d .
H05C H 0.315(4) -0.165(3) 0.418(3) 0.037(10) Uiso 1 1 d .
C06 C 0.3981(4) -0.1415(3) 0.1961(3) 0.0299(7) Uani 1 1 d .
H06A H 0.492(4) -0.118(3) 0.234(3) 0.030(9) Uiso 1 1 d .
H06B H 0.374(3) -0.103(3) 0.141(3) 0.025(9) Uiso 1 1 d .
H06C H 0.375(4) -0.220(3) 0.161(3) 0.034(10) Uiso 1 1 d .
N2 N 0.3575(3) -0.0067(2) 0.3209(2) 0.0266(6) Uani 1 1 d .
O02 O 0.4766(2) 0.04112(18) 0.38910(18) 0.0361(6) Uani 1 1 d .
C07 C 0.2613(3) 0.0422(2) 0.2736(2) 0.0232(6) Uani 1 1 d .
C08 C 0.2730(3) 0.1549(2) 0.2978(2) 0.0239(6) Uani 1 1 d .
C09 C 0.3859(3) 0.2373(2) 0.3714(3) 0.0274(7) Uani 1 1 d .
H09A H 0.470(4) 0.231(3) 0.413(3) 0.036(10) Uiso 1 1 d .
N4 N 0.2285(3) 0.31218(19) 0.3016(2) 0.0239(5) Uani 1 1 d .
C041 C 0.1665(4) 0.4031(3) 0.2858(3) 0.0296(7) Uani 1 1 d .
H04A H 0.239(4) 0.462(3) 0.284(3) 0.034(9) Uiso 1 1 d .
H04B H 0.126(4) 0.424(3) 0.346(3) 0.034(9) Uiso 1 1 d .
C042 C 0.0476(4) 0.3797(3) 0.1842(3) 0.0288(7) Uani 1 1 d .
H04C H 0.074(3) 0.357(3) 0.127(3) 0.025(9) Uiso 1 1 d .
H04D H -0.024(4) 0.323(3) 0.183(3) 0.029(9) Uiso 1 1 d .
C043 C -0.0082(4) 0.4779(3) 0.1736(3) 0.0320(7) Uani 1 1 d .
H04E H 0.068(3) 0.538(3) 0.173(2) 0.024(8) Uiso 1 1 d .
H04F H -0.029(4) 0.501(3) 0.232(3) 0.044(11) Uiso 1 1 d .
C044 C -0.1340(4) 0.4598(3) 0.0776(3) 0.0414(9) Uani 1 1 d .
H04H H -0.170(4) 0.518(3) 0.075(3) 0.038(10) Uiso 1 1 d .
H04G H -0.212(5) 0.402(4) 0.080(3) 0.058(13) Uiso 1 1 d .
H04I H -0.117(5) 0.437(4) 0.014(4) 0.055(13) Uiso 1 1 d .
C010 C 0.1743(3) 0.2085(2) 0.2557(2) 0.0237(6) Uani 1 1 d .
H01A H 0.085(4) 0.182(3) 0.208(3) 0.027(9) Uiso 1 1 d .
N3 N 0.3587 0.3326 0.3740 0.027 Uani 1 1 d .
C1S C -0.1214 -0.2263 0.4978 0.044 Uani 0.50 1 d P
H1SA H -0.0388 -0.2395 0.5431 0.067 Uiso 0.50 1 d P
H1SB H -0.1973 -0.2408 0.5270 0.067 Uiso 0.50 1 d P
H1SC H -0.1481 -0.2727 0.4287 0.067 Uiso 0.50 1 d P
C2S C -0.0922 -0.1189 0.4898 0.031 Uani 0.50 1 d P
C3S C 0.0466 -0.0567 0.5348 0.034 Uani 0.50 1 d P
H3SA H 0.1164 -0.0854 0.5769 0.041 Uiso 0.50 1 d P
C4S C 0.0844 0.0472 0.5188 0.044 Uani 0.50 1 d P
C6S C -0.0167 0.0888 0.4578 0.070 Uani 0.50 1 d P
H6SA H 0.0094 0.1605 0.4468 0.084 Uiso 0.50 1 d P
C7S C -0.1555 0.0266 0.4128 0.045 Uani 0.50 1 d P
H7SA H -0.2253 0.0553 0.3707 0.054 Uiso 0.50 1 d P
C8S C -0.1933 -0.0773 0.4288 0.039 Uani 0.50 1 d P
H8SA H -0.2891 -0.1203 0.3977 0.046 Uiso 0.50 1 d P
C5S C 0.2371 0.1182 0.5642 0.061 Uani 0.50 1 d P
H5SA H 0.2415 0.1866 0.5446 0.091 Uiso 0.50 1 d P
H5SB H 0.2677 0.1296 0.6400 0.091 Uiso 0.50 1 d P
H5SC H 0.2974 0.0828 0.5364 0.091 Uiso 0.50 1 d P
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
O01 Cu1 O01 180.0 . 2
O01 Cu1 O1 87.84(8) . 2
O01 Cu1 O1 92.16(8) 2 2
O01 Cu1 O1 92.15(8) . .
O01 Cu1 O1 87.85(8) 2 .
O1 Cu1 O1 180.0 2 .
O01 Cu1 O2 80.05(8) . 2
O01 Cu1 O2 99.95(8) 2 2
O1 Cu1 O2 84.71(9) 2 2
O1 Cu1 O2 95.29(9) . 2
O01 Cu1 O2 99.95(8) . .
O01 Cu1 O2 80.05(8) 2 .
O1 Cu1 O2 95.29(9) 2 .
O1 Cu1 O2 84.71(9) . .
O2 Cu1 O2 180.0 2 .
C2 O1 Cu1 126.3(2) . .
F3 C1 F1A 105.2(17) . .
F3 C1 F2A 116.4(15) . .
F1A C1 F2A 106.9(15) . .
F3 C1 F2 109.3(14) . .
F1A C1 F2 111.9(13) . .
F2A C1 F2 7.4(17) . .
F3 C1 F1 101.4(15) . .
F1A C1 F1 8.4(18) . .
F2A C1 F1 102.5(13) . .
F2 C1 F1 106.8(11) . .
F3 C1 F3A 10(2) . .
F1A C1 F3A 112.6(15) . .
F2A C1 F3A 106.4(16) . .
F2 C1 F3A 99.2(15) . .
F1 C1 F3A 107.8(15) . .
F3 C1 C2 112.5(14) . .
F1A C1 C2 106.7(11) . .
F2A C1 C2 108.6(11) . .
F2 C1 C2 111.2(10) . .
F1 C1 C2 115.1(9) . .
F3A C1 C2 115.4(12) . .
O1 C2 C3 128.9(3) . .
O1 C2 C1 113.0(3) . .
C3 C2 C1 118.1(3) . .
C2 C3 C4 122.0(3) . .
O2 C4 C3 128.6(3) . .
O2 C4 C5 113.7(3) . .
C3 C4 C5 117.7(3) . .
F6 C5 F5 108.5(4) . .
F6 C5 F4 106.8(3) . .
F5 C5 F4 106.3(3) . .
F6 C5 C4 115.0(3) . .
F5 C5 C4 109.3(3) . .
F4 C5 C4 110.5(4) . .
C4 O2 Cu1 122.3(2) . .
O3 Cu2 O3 179.999(2) 2_666 .
O3 Cu2 O4 92.07(9) 2_666 2_666
O3 Cu2 O4 87.93(9) . 2_666
O3 Cu2 O4 87.93(9) 2_666 .
O3 Cu2 O4 92.07(9) . .
O4 Cu2 O4 180.0 2_666 .
O3 Cu2 N3 95.63(6) 2_666 .
O3 Cu2 N3 84.37(6) . .
O4 Cu2 N3 93.25(6) 2_666 .
O4 Cu2 N3 86.76(6) . .
O3 Cu2 N3 84.37(6) 2_666 2_666
O3 Cu2 N3 95.63(6) . 2_666
O4 Cu2 N3 86.75(6) 2_666 2_666
O4 Cu2 N3 93.25(6) . 2_666
N3 Cu2 N3 180.0 . 2_666
C7 O3 Cu2 124.4(2) . .
F7 C6 F9 107.6(3) . .
F7 C6 F8 107.7(3) . .
F9 C6 F8 106.8(3) . .
F7 C6 C7 111.1(3) . .
F9 C6 C7 110.3(3) . .
F8 C6 C7 113.1(3) . .
O3 C7 C8 128.5(3) . .
O3 C7 C6 112.3(3) . .
C8 C7 C6 119.2(3) . .
O3 C7 Cu2 34.38(14) . .
C8 C7 Cu2 94.3(2) . .
C6 C7 Cu2 146.2(2) . .
C7 C8 C9 121.3(3) . .
C7 C8 Cu2 60.49(19) . .
C9 C8 Cu2 61.04(19) . .
O4 C9 C8 128.3(3) . .
O4 C9 C10 114.1(3) . .
C8 C9 C10 117.6(3) . .
O4 C9 Cu2 35.05(15) . .
C8 C9 Cu2 93.7(2) . .
C10 C9 Cu2 148.4(3) . .
F11 C10 F12A 100.7(14) . .
F11 C10 F11A 112.2(14) . .
F12A C10 F11A 108.0(12) . .
F11 C10 F10A 11.1(16) . .
F12A C10 F10A 108.8(12) . .
F11A C10 F10A 101.9(12) . .
F11 C10 F12 108.3(13) . .
F12A C10 F12 9.7(11) . .
F11A C10 F12 99.1(10) . .
F10A C10 F12 115.4(11) . .
F11 C10 F10 111.4(11) . .
F12A C10 F10 111.4(9) . .
F11A C10 F10 3.5(11) . .
F10A C10 F10 100.9(9) . .
F12 C10 F10 102.6(5) . .
F11 C10 C9 113.1(14) . .
F12A C10 C9 109.8(8) . .
F11A C10 C9 112.3(8) . .
F10A C10 C9 115.5(11) . .
F12 C10 C9 110.9(6) . .
F10 C10 C9 110.0(4) . .
C9 O4 Cu2 123.7(2) . .
N1 O01 Cu1 124.07(17) . .
O01 N1 C07 124.4(2) . .
O01 N1 C01 121.1(2) . .
C07 N1 C01 112.2(2) . .
N1 C01 C03 110.9(2) . .
N1 C01 C02 105.8(3) . .
C03 C01 C02 110.6(3) . .
N1 C01 C04 99.9(2) . .
C03 C01 C04 114.9(3) . .
C02 C01 C04 113.9(3) . .
N2 C04 C05 109.6(3) . .
N2 C04 C06 106.3(3) . .
C05 C04 C06 111.2(3) . .
N2 C04 C01 100.2(2) . .
C05 C04 C01 115.0(3) . .
C06 C04 C01 113.5(3) . .
O02 N2 C07 125.4(3) . .
O02 N2 C04 122.0(2) . .
C07 N2 C04 112.2(2) . .
N1 C07 N2 108.1(3) . .
N1 C07 C08 126.5(3) . .
N2 C07 C08 125.3(3) . .
C010 C08 C09 104.3(3) . .
C010 C08 C07 127.6(3) . .
C09 C08 C07 128.1(3) . .
N3 C09 C08 111.2(3) . .
C010 N4 N3 112.7(2) . .
C010 N4 C041 128.9(3) . .
N3 N4 C041 118.4(2) . .
N4 C041 C042 113.9(3) . .
C041 C042 C043 110.3(3) . .
C044 C043 C042 114.1(3) . .
N4 C010 C08 107.0(3) . .
C09 N3 N4 104.80(17) . .
C09 N3 Cu2 125.87(13) . .
N4 N3 Cu2 128.81(10) . .
C2S C1S C6S 33.9 . 2_556
C4S C2S C6S 85.8 2_556 2_556
C4S C2S C3S 69.1 2_556 .
C6S C2S C3S 19.0 2_556 .
C4S C2S C8S 51.6 2_556 .
C6S C2S C8S 137.3 2_556 .
C3S C2S C8S 120.0 . .
C4S C2S C1S 173.1 2_556 .
C6S C2S C1S 100.8 2_556 .
C3S C2S C1S 117.7 . .
C8S C2S C1S 121.8 . .
C4S C2S C5S 76.1 2_556 2_556
C6S C2S C5S 158.7 2_556 2_556
C3S C2S C5S 145.2 . 2_556
C8S C2S C5S 26.5 . 2_556
C1S C2S C5S 97.0 . 2_556
C6S C3S C7S 116.2 2_556 2_556
C6S C3S C4S 81.3 2_556 2_556
C7S C3S C4S 154.9 2_556 2_556
C6S C3S C2S 44.8 2_556 .
C7S C3S C2S 161.0 2_556 .
C4S C3S C2S 40.0 2_556 .
C6S C3S C4S 157.3 2_556 .
C7S C3S C4S 77.9 2_556 .
C4S C3S C4S 80.4 2_556 .
C2S C3S C4S 120.0 . .
C6S C3S C8S 155.5 2_556 2_556
C7S C3S C8S 44.5 2_556 2_556
C4S C3S C8S 112.9 2_556 2_556
C2S C3S C8S 152.9 . 2_556
C4S C3S C8S 33.4 . 2_556
C2S C4S C8S 85.8 2_556 2_556
C2S C4S C3S 70.9 2_556 2_556
C8S C4S C3S 154.9 2_556 2_556
C2S C4S C3S 168.1 2_556 .
C8S C4S C3S 102.2 2_556 .
C3S C4S C3S 99.6 2_556 .
C2S C4S C6S 51.6 2_556 .
C8S C4S C6S 137.3 2_556 .
C3S C4S C6S 21.0 2_556 .
C3S C4S C6S 120.0 . .
C2S C4S C5S 67.2 2_556 .
C8S C4S C5S 21.5 2_556 .
C3S C4S C5S 138.1 2_556 .
C3S C4S C5S 122.1 . .
C6S C4S C5S 117.9 . .
C2S C4S C7S 144.3 2_556 2_556
C8S C4S C7S 59.5 2_556 2_556
C3S C4S C7S 140.8 2_556 2_556
C3S C4S C7S 42.6 . 2_556
C6S C4S C7S 161.8 . 2_556
C5S C4S C7S 79.9 . 2_556
C2S C4S C4S 120.7 2_556 2_556
C8S C4S C4S 149.5 2_556 2_556
C3S C4S C4S 50.2 2_556 2_556
C3S C4S C4S 49.4 . 2_556
C6S C4S C4S 70.8 . 2_556
C5S C4S C4S 171.0 . 2_556
C7S C4S C4S 91.3 2_556 2_556
C2S C4S C6S 162.1 2_556 2_556
C8S C4S C6S 106.0 2_556 2_556
C3S C4S C6S 94.8 2_556 2_556
C3S C4S C6S 6.0 . 2_556
C6S C4S C6S 115.5 . 2_556
C5S C4S C6S 126.6 . 2_556
C7S C4S C6S 46.7 2_556 2_556
C4S C4S C6S 44.7 2_556 2_556
C3S C6S C2S 116.2 2_556 2_556
C3S C6S C4S 77.7 2_556 .
C2S C6S C4S 42.7 2_556 .
C3S C6S C7S 44.8 2_556 .
C2S C6S C7S 161.0 2_556 .
C4S C6S C7S 120.0 . .
C3S C6S C4S 16.7 2_556 2_556
C2S C6S C4S 106.0 2_556 2_556
C4S C6S C4S 64.5 . 2_556
C7S C6S C4S 55.6 . 2_556
C3S C6S C1S 152.3 2_556 2_556
C2S C6S C1S 45.3 2_556 2_556
C4S C6S C1S 88.0 . 2_556
C7S C6S C1S 150.9 . 2_556
C4S C6S C1S 149.8 2_556 2_556
C3S C7S C8S 102.1 2_556 .
C3S C7S C6S 19.0 2_556 .
C8S C7S C6S 120.0 . .
C3S C7S C4S 59.5 2_556 2_556
C8S C7S C4S 42.6 . 2_556
C6S C7S C4S 77.6 . 2_556
C3S C7S C5S 108.4 2_556 2_556
C8S C7S C5S 8.5 . 2_556
C6S C7S C5S 126.8 . 2_556
C4S C7S C5S 49.2 2_556 2_556
C5S C8S C4S 121.1 2_556 2_556
C5S C8S C2S 82.7 2_556 .
C4S C8S C2S 42.7 2_556 .
C5S C8S C7S 153.3 2_556 .
C4S C8S C7S 77.8 2_556 .
C2S C8S C7S 120.0 . .
C5S C8S C3S 158.5 2_556 2_556
C4S C8S C3S 44.5 2_556 2_556
C2S C8S C3S 86.8 . 2_556
C7S C8S C3S 33.4 . 2_556
C8S C5S C2S 70.8 2_556 2_556
C8S C5S C4S 37.5 2_556 .
C2S C5S C4S 36.6 2_556 .
C8S C5S C7S 18.2 2_556 2_556
C2S C5S C7S 86.7 2_556 2_556
C4S C5S C7S 50.9 . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O01 1.977(2) .
Cu1 O01 1.977(2) 2
Cu1 O1 2.057(2) 2
Cu1 O1 2.057(2) .
Cu1 O2 2.164(3) 2
Cu1 O2 2.164(3) .
O1 C2 1.244(4) .
C1 F3 1.20(3) .
C1 F1A 1.24(2) .
C1 F2A 1.26(2) .
C1 F2 1.39(2) .
C1 F1 1.39(2) .
C1 F3A 1.43(2) .
C1 C2 1.535(5) .
C2 C3 1.375(5) .
C3 C4 1.392(5) .
C4 O2 1.237(4) .
C4 C5 1.513(5) .
C5 F6 1.311(4) .
C5 F5 1.328(5) .
C5 F4 1.329(5) .
Cu2 O3 1.934(2) 2_666
Cu2 O3 1.934(2) .
Cu2 O4 1.961(2) 2_666
Cu2 O4 1.961(2) .
Cu2 N3 2.4293 .
Cu2 N3 2.4294 2_666
O3 C7 1.240(4) .
C6 F7 1.318(4) .
C6 F9 1.320(4) .
C6 F8 1.326(4) .
C6 C7 1.523(5) .
C7 C8 1.383(5) .
C8 C9 1.386(5) .
C9 O4 1.236(4) .
C9 C10 1.524(5) .
C10 F11 1.22(3) .
C10 F12A 1.236(16) .
C10 F11A 1.267(16) .
C10 F10A 1.35(2) .
C10 F12 1.348(12) .
C10 F10 1.383(9) .
O01 N1 1.301(3) .
N1 C07 1.333(4) .
N1 C01 1.497(4) .
C01 C03 1.510(4) .
C01 C02 1.510(5) .
C01 C04 1.552(4) .
C04 N2 1.498(4) .
C04 C05 1.509(5) .
C04 C06 1.516(5) .
N2 O02 1.268(3) .
N2 C07 1.346(4) .
C07 C08 1.420(4) .
C08 C010 1.386(4) .
C08 C09 1.411(4) .
C09 N3 1.319(3) .
N4 C010 1.321(4) .
N4 N3 1.360(2) .
N4 C041 1.465(4) .
C041 C042 1.499(4) .
C042 C043 1.509(5) .
C043 C044 1.500(5) .
C1S C2S 1.3910 .
C1S C6S 1.9224 2_556
C2S C4S 0.9450 2_556
C2S C6S 1.0916 2_556
C2S C3S 1.3900 .
C2S C8S 1.3900 .
C2S C5S 1.4602 2_556
C3S C6S 0.5042 2_556
C3S C7S 1.0917 2_556
C3S C4S 1.3739 2_556
C3S C4S 1.3900 .
C3S C8S 1.9397 2_556
C4S C2S 0.9450 2_556
C4S C8S 1.0916 2_556
C4S C3S 1.3740 2_556
C4S C6S 1.3900 .
C4S C5S 1.5373 .
C4S C7S 1.5764 2_556
C4S C4S 1.7835 2_556
C4S C6S 1.8654 2_556
C6S C3S 0.5042 2_556
C6S C2S 1.0916 2_556
C6S C7S 1.3900 .
C6S C4S 1.8654 2_556
C6S C1S 1.9224 2_556
C7S C3S 1.0916 2_556
C7S C8S 1.3900 .
C7S C4S 1.5764 2_556
C7S C5S 1.9988 2_556
C8S C5S 0.6570 2_556
C8S C4S 1.0916 2_556
C8S C3S 1.9397 2_556
C5S C8S 0.6570 2_556
C5S C2S 1.4602 2_556
C5S C7S 1.9988 2_556
