#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325636.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_4325636
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            'C18.67 H19.33 Cu0.67 F8 N2.67 O4'
_chemical_formula_weight         539.39
_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                99.462(6)
_cell_angle_beta                 103.441(6)
_cell_angle_gamma                105.565(7)
_cell_formula_units_Z            3
_cell_length_a                   10.490(4)
_cell_length_b                   13.148(5)
_cell_length_c                   14.091(6)
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      18.57
_cell_measurement_theta_min      2.21
_cell_volume                     1766.8(12)
_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      240(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  0.1250
_diffrn_reflns_av_sigmaI/netI    0.1254
_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            13590
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       prizm
_exptl_crystal_F_000             820
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     528
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0817P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                2951
_reflns_number_total             5128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_41.cif
_cod_data_source_block           styr240
_cod_original_cell_volume        1766.7(12)
_cod_database_code               4325636
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 0.0519(4) Uani 1 2 d S
O1 O 0.3486(5) 0.8544(3) -0.5386(3) 0.0677(12) Uani 1 1 d .
C1 C 0.1523(11) 0.7192(8) -0.5419(9) 0.088(3) Uani 1 1 d .
F1 F 0.229(4) 0.642(3) -0.516(3) 0.112(6) Uani 0.50 1 d P
F2 F 0.093(2) 0.687(3) -0.6506(17) 0.125(7) Uani 0.50 1 d P
F3 F 0.0506(6) 0.6991(4) -0.4998(5) 0.147(2) Uani 1 1 d .
F1A F 0.213(5) 0.668(3) -0.518(4) 0.162(14) Uani 0.50 1 d P
F2A F 0.088(4) 0.688(3) -0.6196(19) 0.198(17) Uani 0.50 1 d P
C2 C 0.2399(8) 0.8379(6) -0.5117(5) 0.070(2) Uani 1 1 d .
C3 C 0.1954(7) 0.9157(6) -0.4606(5) 0.073(2) Uani 1 1 d .
H3A H 0.1153 0.8921 -0.4403 0.088 Uiso 1 1 calc R
C4 C 0.2638(7) 1.0246(6) -0.4391(5) 0.0627(18) Uani 1 1 d .
C5 C 0.2035(9) 1.1034(8) -0.3870(7) 0.089(2) Uani 1 1 d .
F4 F 0.0854(5) 1.0570(4) -0.3704(4) 0.1233(18) Uani 1 1 d .
F5 F 0.2924(6) 1.1603(5) -0.2980(4) 0.1328(19) Uani 1 1 d .
F6 F 0.1831(5) 1.1755(4) -0.4377(4) 0.1232(18) Uani 1 1 d .
O2 O 0.3742(4) 1.0733(3) -0.4561(3) 0.0630(12) Uani 1 1 d .
Cu2 Cu 0.0000 0.5000 -1.0000 0.0590(4) Uani 1 2 d S
O3 O 0.1481(4) 0.4397(3) -1.0077(3) 0.0653(12) Uani 1 1 d .
C6 C 0.2996(11) 0.3698(8) -1.0712(9) 0.105(3) Uani 1 1 d .
F7 F 0.2305(6) 0.2671(4) -1.0966(5) 0.152(2) Uani 1 1 d .
F8 F 0.3815(6) 0.3872(5) -0.9790(5) 0.136(2) Uani 1 1 d .
F9 F 0.3797(6) 0.3818(5) -1.1313(4) 0.145(2) Uani 1 1 d .
C7 C 0.2045(7) 0.4406(5) -1.0775(6) 0.0677(19) Uani 1 1 d .
C8 C 0.1898(8) 0.4930(6) -1.1540(6) 0.081(2) Uani 1 1 d .
H8A H 0.2403 0.4862 -1.2005 0.098 Uiso 1 1 calc R
C9 C 0.1021(9) 0.5560(6) -1.1645(5) 0.073(2) Uani 1 1 d .
C10 C 0.0911(17) 0.6091(11) -1.2519(11) 0.103(3) Uani 1 1 d .
F10 F -0.041(4) 0.601(3) -1.299(2) 0.134(12) Uani 0.50 1 d P
F11 F 0.143(2) 0.7296(12) -1.214(2) 0.113(5) Uani 0.50 1 d P
F12 F 0.119(3) 0.558(2) -1.3299(18) 0.139(8) Uani 0.50 1 d P
F10A F 0.120(5) 0.6879(15) -1.232(2) 0.219(18) Uani 0.50 1 d P
F11A F 0.201(3) 0.613(2) -1.291(2) 0.151(11) Uani 0.50 1 d P
F12A F -0.019(4) 0.580(3) -1.312(2) 0.20(2) Uani 0.50 1 d P
O4 O 0.0274(5) 0.5727(3) -1.1111(3) 0.0710(13) Uani 1 1 d .
O01 O 0.4620(5) 1.0198(3) -0.6584(3) 0.0667(12) Uani 1 1 d .
N1 N 0.3562(6) 1.0343(4) -0.7162(4) 0.0634(14) Uani 1 1 d .
C01 C 0.3558(7) 1.1465(5) -0.7254(5) 0.0647(18) Uani 1 1 d .
C02 C 0.4577(8) 1.1811(6) -0.7854(6) 0.105(3) Uani 1 1 d .
H02A H 0.5512 1.1938 -0.7442 0.158 Uiso 1 1 calc R
H02B H 0.4506 1.2474 -0.8044 0.158 Uiso 1 1 calc R
H02C H 0.4359 1.1239 -0.8454 0.158 Uiso 1 1 calc R
C03 C 0.4020(8) 1.2232(5) -0.6229(5) 0.083(2) Uani 1 1 d .
H03A H 0.3348 1.2010 -0.5870 0.125 Uiso 1 1 calc R
H03B H 0.4097 1.2966 -0.6302 0.125 Uiso 1 1 calc R
H03C H 0.4913 1.2215 -0.5854 0.125 Uiso 1 1 calc R
C04 C 0.1998(9) 1.1220(5) -0.7835(5) 0.079(2) Uani 1 1 d .
C05 C 0.1734(10) 1.1817(6) -0.8661(6) 0.128(4) Uani 1 1 d .
H05A H 0.1974 1.2588 -0.8362 0.192 Uiso 1 1 calc R
H05B H 0.0764 1.1532 -0.9045 0.192 Uiso 1 1 calc R
H05C H 0.2296 1.1712 -0.9103 0.192 Uiso 1 1 calc R
C06 C 0.1103(8) 1.1304(7) -0.7134(7) 0.104(3) Uani 1 1 d .
H06A H 0.1320 1.2061 -0.6796 0.157 Uiso 1 1 calc R
H06B H 0.1285 1.0890 -0.6638 0.157 Uiso 1 1 calc R
H06C H 0.0135 1.1016 -0.7521 0.157 Uiso 1 1 calc R
N2 N 0.1644(7) 1.0036(5) -0.8317(5) 0.0883(19) Uani 1 1 d .
O02 O 0.0496(6) 0.9513(4) -0.8996(5) 0.121(2) Uani 1 1 d .
C07 C 0.2532(7) 0.9569(5) -0.7852(5) 0.0660(18) Uani 1 1 d .
C08 C 0.2365(7) 0.8426(5) -0.8082(5) 0.0623(17) Uani 1 1 d .
C09 C 0.1275(7) 0.7572(5) -0.8823(5) 0.0697(19) Uani 1 1 d .
H09B H 0.0518 0.7671 -0.9261 0.084 Uiso 1 1 calc R
N3 N 0.1470(6) 0.6621(4) -0.8812(4) 0.0681(15) Uani 1 1 d .
N4 N 0.2691(6) 0.6845(4) -0.8066(4) 0.0641(14) Uani 1 1 d .
C041 C 0.3131(9) 0.5920(6) -0.7832(6) 0.098(3) Uani 1 1 d .
H04A H 0.2365 0.5402 -0.7701 0.117 Uiso 1 1 calc R
H04B H 0.3308 0.5551 -0.8427 0.117 Uiso 1 1 calc R
C042 C 0.4350(9) 0.6193(6) -0.6984(6) 0.086(2) Uani 1 1 d .
H04C H 0.4173 0.6542 -0.6380 0.103 Uiso 1 1 calc R
H04D H 0.5120 0.6717 -0.7105 0.103 Uiso 1 1 calc R
C043 C 0.4765(9) 0.5210(6) -0.6797(6) 0.098(3) Uani 1 1 d .
H04E H 0.4034 0.4727 -0.6603 0.117 Uiso 1 1 calc R
H04F H 0.4827 0.4813 -0.7428 0.117 Uiso 1 1 calc R
C044 C 0.6090(10) 0.5463(7) -0.6014(8) 0.131(4) Uani 1 1 d .
H04G H 0.6267 0.4791 -0.5929 0.196 Uiso 1 1 calc R
H04H H 0.6042 0.5855 -0.5384 0.196 Uiso 1 1 calc R
H04I H 0.6832 0.5908 -0.6215 0.196 Uiso 1 1 calc R
C010 C 0.3232(7) 0.7901(5) -0.7626(5) 0.0640(18) Uani 1 1 d .
H01A H 0.4057 0.8235 -0.7099 0.077 Uiso 1 1 calc R
C1S C 0.4695 1.0158 -0.0225 0.117 Uiso 0.50 1 d P
C2S C 0.6059 1.0788 -0.0048 0.177 Uiso 0.50 1 d P
H2SA H 0.6261 1.1433 -0.0290 0.212 Uiso 0.50 1 d P
C3S C 0.7131 1.0484 0.0481 0.121 Uiso 0.50 1 d P
H3SA H 0.8072 1.0919 0.0604 0.145 Uiso 0.50 1 d P
C4S C 0.6838 0.9550 0.0832 0.116 Uiso 0.50 1 d P
H4SA H 0.7578 0.9340 0.1197 0.139 Uiso 0.50 1 d P
C5S C 0.5474 0.8920 0.0655 0.130 Uiso 0.50 1 d P
H5SA H 0.5273 0.8275 0.0897 0.156 Uiso 0.50 1 d P
C6S C 0.4403 0.9224 0.0126 0.120 Uiso 0.50 1 d P
H6SA H 0.3461 0.8789 0.0003 0.144 Uiso 0.50 1 d P
C7S C 0.3874 1.0662 -0.0862 0.324 Uiso 0.50 1 d P
H7SA H 0.4357 1.1219 -0.1119 0.388 Uiso 0.50 1 d P
C8S C 0.2613 1.0418 -0.1089 0.386 Uiso 0.50 1 d P
H8SA H 0.2094 0.9864 -0.0847 0.580 Uiso 0.50 1 d P
H8SB H 0.2151 1.0782 -0.1507 0.580 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
O2 Cu1 O2 180.0 2_674 .
O2 Cu1 O1 89.84(18) 2_674 .
O2 Cu1 O1 90.16(18) . .
O2 Cu1 O1 90.15(18) 2_674 2_674
O2 Cu1 O1 89.84(18) . 2_674
O1 Cu1 O1 179.999(2) . 2_674
O2 Cu1 O01 99.15(16) 2_674 2_674
O2 Cu1 O01 80.85(16) . 2_674
O1 Cu1 O01 86.24(16) . 2_674
O1 Cu1 O01 93.76(16) 2_674 2_674
O2 Cu1 O01 80.85(16) 2_674 .
O2 Cu1 O01 99.15(16) . .
O1 Cu1 O01 93.76(16) . .
O1 Cu1 O01 86.24(16) 2_674 .
O01 Cu1 O01 179.999(1) 2_674 .
C2 O1 Cu1 124.3(4) . .
F1A C1 F2A 113(3) . .
F1A C1 F3 105(3) . .
F2A C1 F3 97(2) . .
F1A C1 F2 110(3) . .
F2A C1 F2 12(2) . .
F3 C1 F2 108.7(11) . .
F1A C1 F1 4(4) . .
F2A C1 F1 108(3) . .
F3 C1 F1 105.3(18) . .
F2 C1 F1 106.1(19) . .
F1A C1 C2 111(2) . .
F2A C1 C2 116.3(19) . .
F3 C1 C2 113.0(8) . .
F2 C1 C2 108.6(14) . .
F1 C1 C2 114.9(17) . .
O1 C2 C3 127.2(6) . .
O1 C2 C1 113.0(7) . .
C3 C2 C1 119.8(7) . .
C4 C3 C2 122.4(7) . .
O2 C4 C3 129.3(7) . .
O2 C4 C5 112.2(6) . .
C3 C4 C5 118.4(7) . .
F6 C5 F4 106.9(8) . .
F6 C5 F5 105.6(7) . .
F4 C5 F5 106.9(7) . .
F6 C5 C4 112.1(7) . .
F4 C5 C4 114.8(7) . .
F5 C5 C4 110.0(7) . .
C4 O2 Cu1 124.1(4) . .
O3 Cu2 O3 179.999(2) . 2_563
O3 Cu2 O4 91.38(19) . .
O3 Cu2 O4 88.62(19) 2_563 .
O3 Cu2 O4 88.62(19) . 2_563
O3 Cu2 O4 91.38(19) 2_563 2_563
O4 Cu2 O4 179.999(1) . 2_563
O3 Cu2 N3 85.68(19) . 2_563
O3 Cu2 N3 94.32(19) 2_563 2_563
O4 Cu2 N3 90.40(18) . 2_563
O4 Cu2 N3 89.59(18) 2_563 2_563
O3 Cu2 N3 94.32(19) . .
O3 Cu2 N3 85.68(19) 2_563 .
O4 Cu2 N3 89.59(18) . .
O4 Cu2 N3 90.41(18) 2_563 .
N3 Cu2 N3 180.0(2) 2_563 .
C7 O3 Cu2 124.3(5) . .
F7 C6 F9 104.7(8) . .
F7 C6 F8 105.2(9) . .
F9 C6 F8 107.1(9) . .
F7 C6 C7 112.1(8) . .
F9 C6 C7 114.2(8) . .
F8 C6 C7 112.8(8) . .
O3 C7 C8 129.3(7) . .
O3 C7 C6 111.3(7) . .
C8 C7 C6 119.4(8) . .
C7 C8 C9 121.6(7) . .
O4 C9 C8 127.7(7) . .
O4 C9 C10 114.4(8) . .
C8 C9 C10 117.9(8) . .
F10A C10 F12A 107(3) . .
F10A C10 F12 121(2) . .
F12A C10 F12 80(3) . .
F10A C10 F10 93(3) . .
F12A C10 F10 19(3) . .
F12 C10 F10 98(2) . .
F10A C10 F11A 91(3) . .
F12A C10 F11A 116(3) . .
F12 C10 F11A 40.6(13) . .
F10 C10 F11A 129(2) . .
F10A C10 F11 4(3) . .
F12A C10 F11 111(3) . .
F12 C10 F11 123(2) . .
F10 C10 F11 96.5(18) . .
F11A C10 F11 90.3(18) . .
F10A C10 C9 114(2) . .
F12A C10 C9 115.7(18) . .
F12 C10 C9 114.1(15) . .
F10 C10 C9 113.1(17) . .
F11A C10 C9 111.2(16) . .
F11 C10 C9 110.0(16) . .
C10 F10 F10A 34.4(15) . .
F10A F11 C10 8(5) . .
F11A F12 C10 73(3) . .
F11A F12 F12A 113(4) . .
C10 F12 F12A 46.0(15) . .
F11 F10A C10 168(8) . .
F11 F10A F11A 124(9) . .
C10 F10A F11A 54(2) . .
F11 F10A F10 137(8) . .
C10 F10A F10 53(2) . .
F11A F10A F10 93.3(16) . .
F11 F10A F12A 150(8) . .
C10 F10A F12A 41(2) . .
F11A F10A F12A 78(2) . .
F10 F10A F12A 15(2) . .
F12 F11A C10 67(3) . .
F12 F11A F10A 95(4) . .
C10 F11A F10A 34.9(12) . .
C10 F12A F12 54(2) . .
C10 F12A F10A 32.2(16) . .
F12 F12A F10A 73(2) . .
C9 O4 Cu2 124.5(5) . .
N1 O01 Cu1 129.8(4) . .
O01 N1 C07 125.4(6) . .
O01 N1 C01 120.8(5) . .
C07 N1 C01 112.6(6) . .
N1 C01 C03 110.5(5) . .
N1 C01 C02 105.1(6) . .
C03 C01 C02 110.9(6) . .
N1 C01 C04 100.4(5) . .
C03 C01 C04 114.0(6) . .
C02 C01 C04 115.0(6) . .
N2 C04 C05 108.4(6) . .
N2 C04 C06 107.1(6) . .
C05 C04 C06 112.7(7) . .
N2 C04 C01 99.2(5) . .
C05 C04 C01 115.4(7) . .
C06 C04 C01 112.8(6) . .
O02 N2 C07 124.6(6) . .
O02 N2 C04 121.4(6) . .
C07 N2 C04 113.2(6) . .
N1 C07 N2 108.1(6) . .
N1 C07 C08 126.7(7) . .
N2 C07 C08 125.2(6) . .
C010 C08 C09 104.1(6) . .
C010 C08 C07 127.7(6) . .
C09 C08 C07 128.2(7) . .
N3 C09 C08 111.0(6) . .
C09 N3 N4 105.4(5) . .
C09 N3 Cu2 122.3(5) . .
N4 N3 Cu2 132.1(4) . .
C010 N4 N3 111.6(5) . .
C010 N4 C041 130.5(6) . .
N3 N4 C041 117.7(6) . .
C042 C041 N4 115.5(6) . .
C041 C042 C043 112.8(7) . .
C044 C043 C042 114.7(7) . .
N4 C010 C08 108.0(6) . .
C1S C1S C6S 85.2 2_675 2_675
C1S C1S C6S 48.0 2_675 .
C6S C1S C6S 133.2 2_675 .
C1S C1S C2S 72.2 2_675 .
C6S C1S C2S 14.5 2_675 .
C6S C1S C2S 119.8 . .
C1S C1S C2S 66.0 2_675 2_675
C6S C1S C2S 150.6 2_675 2_675
C6S C1S C2S 18.8 . 2_675
C2S C1S C2S 138.2 . 2_675
C1S C1S C7S 177.2 2_675 .
C6S C1S C7S 92.0 2_675 .
C6S C1S C7S 134.8 . .
C2S C1S C7S 105.1 . .
C2S C1S C7S 116.7 2_675 .
C1S C1S C5S 149.1 2_675 2_675
C6S C1S C5S 64.5 2_675 2_675
C6S C1S C5S 161.6 . 2_675
C2S C1S C5S 78.2 . 2_675
C2S C1S C5S 142.8 2_675 2_675
C7S C1S C5S 28.1 . 2_675
C1S C1S C3S 115.2 2_675 2_675
C6S C1S C3S 157.2 2_675 2_675
C6S C1S C3S 67.9 . 2_675
C2S C1S C3S 171.7 . 2_675
C2S C1S C3S 49.3 2_675 2_675
C7S C1S C3S 67.5 . 2_675
C5S C1S C3S 93.8 2_675 2_675
C1S C1S C4S 159.2 2_675 2_675
C6S C1S C4S 113.0 2_675 2_675
C6S C1S C4S 113.1 . 2_675
C2S C1S C4S 127.0 . 2_675
C2S C1S C4S 94.4 2_675 2_675
C7S C1S C4S 23.1 . 2_675
C5S C1S C4S 48.7 2_675 2_675
C3S C1S C4S 45.2 2_675 2_675
C6S C2S C1S 33.6 2_675 .
C6S C2S C3S 149.9 2_675 .
C1S C2S C3S 120.2 . .
C6S C2S C1S 73.1 2_675 2_675
C1S C2S C1S 41.8 . 2_675
C3S C2S C1S 78.5 . 2_675
C6S C2S C5S 22.6 2_675 2_675
C1S C2S C5S 53.0 . 2_675
C3S C2S C5S 172.6 . 2_675
C1S C2S C5S 94.4 2_675 2_675
C4S C3S C2S 119.9 . .
C4S C3S C8S 21.0 . 2_675
C2S C3S C8S 140.6 . 2_675
C4S C3S C1S 67.9 . 2_675
C2S C3S C1S 52.1 . 2_675
C8S C3S C1S 88.4 2_675 2_675
C4S C3S C6S 113.1 . 2_675
C2S C3S C6S 7.4 . 2_675
C8S C3S C6S 133.5 2_675 2_675
C1S C3S C6S 45.2 2_675 2_675
C4S C3S C7S 21.3 . 2_675
C2S C3S C7S 99.5 . 2_675
C8S C3S C7S 41.1 2_675 2_675
C1S C3S C7S 47.5 2_675 2_675
C6S C3S C7S 92.4 2_675 2_675
C8S C4S C7S 133.8 2_675 2_675
C8S C4S C3S 102.2 2_675 .
C7S C4S C3S 115.7 2_675 .
C8S C4S C5S 137.1 2_675 .
C7S C4S C5S 16.7 2_675 .
C3S C4S C5S 119.9 . .
C8S C4S C1S 164.1 2_675 2_675
C7S C4S C1S 50.9 2_675 2_675
C3S C4S C1S 66.9 . 2_675
C5S C4S C1S 53.0 . 2_675
C7S C5S C4S 17.3 2_675 .
C7S C5S C6S 115.8 2_675 .
C4S C5S C6S 120.2 . .
C7S C5S C1S 74.7 2_675 2_675
C4S C5S C1S 78.3 . 2_675
C6S C5S C1S 42.1 . 2_675
C7S C5S C2S 121.2 2_675 2_675
C4S C5S C2S 127.0 . 2_675
C6S C5S C2S 7.4 . 2_675
C1S C5S C2S 48.7 2_675 2_675
C7S C5S C8S 20.7 2_675 2_675
C4S C5S C8S 12.5 . 2_675
C6S C5S C8S 132.3 . 2_675
C1S C5S C8S 90.2 2_675 2_675
C2S C5S C8S 138.8 2_675 2_675
C2S C6S C1S 131.9 2_675 2_675
C2S C6S C1S 88.1 2_675 .
C1S C6S C1S 46.8 2_675 .
C2S C6S C5S 149.9 2_675 .
C1S C6S C5S 73.4 2_675 .
C1S C6S C5S 120.0 . .
C2S C6S C3S 22.6 2_675 2_675
C1S C6S C3S 113.0 2_675 2_675
C1S C6S C3S 66.9 . 2_675
C5S C6S C3S 172.6 . 2_675
C2S C6S C7S 160.2 2_675 2_675
C1S C6S C7S 53.4 2_675 2_675
C1S C6S C7S 100.2 . 2_675
C5S C6S C7S 20.7 . 2_675
C3S C6S C7S 164.0 2_675 2_675
C5S C7S C4S 146.0 2_675 2_675
C5S C7S C8S 147.4 2_675 .
C4S C7S C8S 20.4 2_675 .
C5S C7S C1S 77.2 2_675 .
C4S C7S C1S 106.0 2_675 .
C8S C7S C1S 124.9 . .
C5S C7S C6S 43.5 2_675 2_675
C4S C7S C6S 136.7 2_675 2_675
C8S C7S C6S 157.1 . 2_675
C1S C7S C6S 34.6 . 2_675
C5S C7S C3S 136.8 2_675 2_675
C4S C7S C3S 43.0 2_675 2_675
C8S C7S C3S 60.1 . 2_675
C1S C7S C3S 65.0 . 2_675
C6S C7S C3S 99.2 2_675 2_675
C4S C8S C7S 25.8 2_675 .
C4S C8S C3S 56.9 2_675 2_675
C7S C8S C3S 78.9 . 2_675
C4S C8S C5S 30.4 2_675 2_675
C7S C8S C5S 11.9 . 2_675
C3S C8S C5S 86.8 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) 2_674
Cu1 O2 1.979(4) .
Cu1 O1 2.027(4) .
Cu1 O1 2.027(4) 2_674
Cu1 O01 2.246(4) 2_674
Cu1 O01 2.246(4) .
O1 C2 1.259(8) .
C1 F1A 1.08(3) .
C1 F2A 1.09(3) .
C1 F3 1.324(9) .
C1 F2 1.45(2) .
C1 F1 1.49(3) .
C1 C2 1.514(11) .
C2 C3 1.397(9) .
C3 C4 1.365(9) .
C4 O2 1.261(7) .
C4 C5 1.526(10) .
C5 F6 1.310(9) .
C5 F4 1.319(8) .
C5 F5 1.332(8) .
Cu2 O3 1.940(4) .
Cu2 O3 1.940(4) 2_563
Cu2 O4 2.000(5) .
Cu2 O4 2.000(5) 2_563
Cu2 N3 2.363(5) 2_563
Cu2 N3 2.363(5) .
O3 C7 1.261(8) .
C6 F7 1.293(9) .
C6 F9 1.323(9) .
C6 F8 1.325(11) .
C6 C7 1.534(11) .
C7 C8 1.373(10) .
C8 C9 1.393(10) .
C9 O4 1.241(8) .
C9 C10 1.509(13) .
C10 F10A 0.97(2) .
C10 F12A 1.18(4) .
C10 F12 1.33(3) .
C10 F10 1.36(3) .
C10 F11A 1.38(3) .
C10 F11 1.487(18) .
F10 F10A 1.71(5) .
F11 F10A 0.53(3) .
F12 F11A 0.94(3) .
F12 F12A 1.62(5) .
F10A F11A 1.70(5) .
F10A F12A 1.74(4) .
O01 N1 1.294(6) .
N1 C07 1.321(8) .
N1 C01 1.504(8) .
C01 C03 1.508(8) .
C01 C02 1.532(9) .
C01 C04 1.568(10) .
C04 N2 1.499(8) .
C04 C05 1.522(9) .
C04 C06 1.523(10) .
N2 O02 1.282(7) .
N2 C07 1.352(8) .
C07 C08 1.437(9) .
C08 C010 1.388(9) .
C08 C09 1.425(8) .
C09 N3 1.322(8) .
N3 N4 1.379(7) .
N4 C010 1.329(7) .
N4 C041 1.471(8) .
C041 C042 1.448(9) .
C042 C043 1.512(9) .
C043 C044 1.476(10) .
C1S C1S 1.0122 2_675
C1S C6S 1.0315 2_675
C1S C6S 1.3838 .
C1S C2S 1.3874 .
C1S C2S 1.4456 2_675
C1S C7S 1.4588 .
C1S C5S 1.4749 2_675
C1S C3S 1.7946 2_675
C1S C4S 1.8074 2_675
C2S C6S 0.4666 2_675
C2S C3S 1.3887 .
C2S C1S 1.4455 2_675
C2S C5S 1.8074 2_675
C3S C4S 1.3837 .
C3S C8S 1.6154 2_675
C3S C1S 1.7946 2_675
C3S C6S 1.8077 2_675
C3S C7S 1.8287 2_675
C4S C8S 0.5913 2_675
C4S C7S 0.7382 2_675
C4S C5S 1.3873 .
C4S C1S 1.8074 2_675
C5S C7S 0.7125 2_675
C5S C6S 1.3884 .
C5S C1S 1.4749 2_675
C5S C2S 1.8074 2_675
C5S C8S 1.8644 2_675
C6S C2S 0.4666 2_675
C6S C1S 1.0315 2_675
C6S C3S 1.8077 2_675
C6S C7S 1.8153 2_675
C7S C5S 0.7125 2_675
C7S C4S 0.7381 2_675
C7S C8S 1.2243 .
C7S C6S 1.8154 2_675
C7S C3S 1.8287 2_675
C8S C4S 0.5913 2_675
C8S C3S 1.6154 2_675
C8S C5S 1.8644 2_675
