#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325606.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_4325606
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                100.450(3)
_cell_angle_beta                 102.884(4)
_cell_angle_gamma                104.729(3)
_cell_formula_units_Z            2
_cell_length_a                   10.355(2)
_cell_length_b                   13.124(3)
_cell_length_c                   14.259(3)
_cell_measurement_reflns_used    4424
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.25
_cell_volume                     1767.7(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      215(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0413
_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            13521
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.522
_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         0.649
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0945P)²+0.5181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                3875
_reflns_number_total             5123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_11.cif
_cod_data_source_block           phet215
_cod_original_cell_volume        1767.6(7)
_cod_database_code               4325606
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 0.5000 0.0488(2) Uani 1 2 d S
O1 O -0.1467(3) -0.1436(2) 0.46578(19) 0.0593(7) Uani 1 1 d .
C1 C -0.3446(6) -0.2781(4) 0.4643(4) 0.0752(12) Uani 1 1 d .
F1 F -0.425(3) -0.309(2) 0.3732(18) 0.129(9) Uani 0.50 1 d P
F2 F -0.270(2) -0.3417(15) 0.473(2) 0.122(8) Uani 0.50 1 d P
F3 F -0.434(3) -0.291(2) 0.523(2) 0.109(7) Uani 0.50 1 d P
F1A F -0.385(3) -0.313(2) 0.3680(19) 0.144(10) Uani 0.50 1 d P
F2A F -0.275(3) -0.3400(17) 0.499(2) 0.127(9) Uani 0.50 1 d P
F3A F -0.454(2) -0.302(2) 0.492(2) 0.113(8) Uani 0.50 1 d P
C2 C -0.2555(4) -0.1587(3) 0.4931(3) 0.0583(10) Uani 1 1 d .
C3 C -0.3036(4) -0.0806(3) 0.5418(3) 0.0676(11) Uani 1 1 d .
H3A H -0.3853 -0.1036 0.5609 0.081 Uiso 1 1 calc R
C4 C -0.2349(4) 0.0300(3) 0.5631(3) 0.0559(10) Uani 1 1 d .
C5 C -0.2982(5) 0.1106(4) 0.6116(4) 0.0801(13) Uani 1 1 d .
F4 F -0.3232(4) 0.1766(3) 0.5566(3) 0.1223(13) Uani 1 1 d .
F5 F -0.2109(4) 0.1713(3) 0.6983(3) 0.1284(12) Uani 1 1 d .
F6 F -0.4185(3) 0.0647(3) 0.6277(3) 0.1091(10) Uani 1 1 d .
O2 O -0.1245(3) 0.0761(2) 0.54531(19) 0.0563(6) Uani 1 1 d .
Cu2 Cu -0.5000 -0.5000 0.0000 0.0536(2) Uani 1 2 d S
O3 O -0.3483(3) -0.5613(2) -0.00641(19) 0.0618(7) Uani 1 1 d .
C6 C -0.1907(6) -0.6315(4) -0.0674(5) 0.0878(15) Uani 1 1 d .
F7 F -0.1116(4) -0.6132(3) 0.0242(3) 0.1280(12) Uani 1 1 d .
F8 F -0.1080(4) -0.6197(3) -0.1256(3) 0.1295(13) Uani 1 1 d .
F9 F -0.2648(4) -0.7359(3) -0.0935(3) 0.1296(13) Uani 1 1 d .
C7 C -0.2876(5) -0.5609(3) -0.0738(3) 0.0646(11) Uani 1 1 d .
C8 C -0.3017(5) -0.5094(4) -0.1496(4) 0.0813(14) Uani 1 1 d .
H8A H -0.2497 -0.5180 -0.1950 0.098 Uiso 1 1 calc R
C9 C -0.3887(5) -0.4454(3) -0.1622(3) 0.0720(12) Uani 1 1 d .
C10 C -0.3958(8) -0.3904(5) -0.2483(5) 0.0910(16) Uani 1 1 d .
F10 F -0.377(3) -0.2877(14) -0.217(2) 0.141(8) Uani 0.50 1 d P
F11 F -0.509(3) -0.431(2) -0.3128(15) 0.210(14) Uani 0.50 1 d P
F12 F -0.2824(17) -0.3841(15) -0.2820(15) 0.153(6) Uani 0.50 1 d P
F10A F -0.5256(18) -0.3966(16) -0.2960(14) 0.117(7) Uani 0.50 1 d P
F11A F -0.3660(19) -0.4430(12) -0.3243(9) 0.122(4) Uani 0.50 1 d P
F12A F -0.334(3) -0.2904(14) -0.220(2) 0.177(12) Uani 0.50 1 d P
O4 O -0.4691(3) -0.4267(2) -0.1113(2) 0.0674(7) Uani 1 1 d .
O01 O -0.0454(3) 0.0165(2) 0.33875(19) 0.0608(7) Uani 1 1 d .
N1 N -0.1500(3) 0.0323(2) 0.2805(2) 0.0566(8) Uani 1 1 d .
C01 C -0.1511(5) 0.1450(3) 0.2717(3) 0.0612(10) Uani 1 1 d .
C02 C -0.1079(5) 0.2217(3) 0.3736(3) 0.0739(12) Uani 1 1 d .
H02A H -0.0108 0.2323 0.4056 0.111 Uiso 1 1 calc R
H02B H -0.1648 0.1909 0.4133 0.111 Uiso 1 1 calc R
H02C H -0.1205 0.2912 0.3674 0.111 Uiso 1 1 calc R
C03 C -0.0436(6) 0.1810(4) 0.2167(4) 0.0922(16) Uani 1 1 d .
H03A H 0.0491 0.1935 0.2594 0.138 Uiso 1 1 calc R
H03B H -0.0502 0.2478 0.1989 0.138 Uiso 1 1 calc R
H03C H -0.0613 0.1246 0.1569 0.138 Uiso 1 1 calc R
C04 C -0.3067(6) 0.1213(3) 0.2125(4) 0.0830(15) Uani 1 1 d .
C05 C -0.4025(6) 0.1310(5) 0.2808(5) 0.1098(19) Uani 1 1 d .
H05A H -0.4972 0.1158 0.2403 0.165 Uiso 1 1 calc R
H05B H -0.3706 0.2042 0.3236 0.165 Uiso 1 1 calc R
H05C H -0.3997 0.0791 0.3212 0.165 Uiso 1 1 calc R
C06 C -0.3296(7) 0.1827(4) 0.1328(4) 0.120(2) Uani 1 1 d .
H06A H -0.4285 0.1632 0.1001 0.180 Uiso 1 1 calc R
H06B H -0.2817 0.1639 0.0842 0.180 Uiso 1 1 calc R
H06C H -0.2934 0.2605 0.1631 0.180 Uiso 1 1 calc R
N2 N -0.3429(5) 0.0026(3) 0.1642(3) 0.0890(13) Uani 1 1 d .
O02 O -0.4572(5) -0.0492(3) 0.0977(3) 0.1366(19) Uani 1 1 d .
C07 C -0.2530(5) -0.0444(3) 0.2118(3) 0.0659(11) Uani 1 1 d .
C08 C -0.2695(5) -0.1611(3) 0.1896(3) 0.0650(11) Uani 1 1 d .
C09 C -0.3761(5) -0.2439(3) 0.1169(3) 0.0723(12) Uani 1 1 d .
H09A H -0.4510 -0.2330 0.0732 0.087 Uiso 1 1 calc R
N3 N -0.3576(4) -0.3403(3) 0.1179(3) 0.0682(9) Uani 1 1 d .
N4 N -0.2392(4) -0.3192(3) 0.1931(2) 0.0638(9) Uani 1 1 d .
C041 C -0.1945(6) -0.4109(4) 0.2185(4) 0.0884(15) Uani 1 1 d .
H04A H -0.2702 -0.4591 0.2354 0.106 Uiso 1 1 calc R
H04B H -0.1803 -0.4524 0.1593 0.106 Uiso 1 1 calc R
C042 C -0.0675(5) -0.3820(3) 0.3005(3) 0.0725(12) Uani 1 1 d .
H04C H -0.0807 -0.3407 0.3603 0.087 Uiso 1 1 calc R
H04D H 0.0093 -0.3347 0.2839 0.087 Uiso 1 1 calc R
C043 C -0.0284(6) -0.4805(4) 0.3228(4) 0.0866(15) Uani 1 1 d .
H04E H -0.1028 -0.5248 0.3439 0.104 Uiso 1 1 calc R
H04F H -0.0230 -0.5246 0.2614 0.104 Uiso 1 1 calc R
C044 C 0.1042(7) -0.4549(5) 0.3999(5) 0.1104(19) Uani 1 1 d .
H04G H 0.1217 -0.5221 0.4094 0.166 Uiso 1 1 calc R
H04H H 0.0991 -0.4133 0.4618 0.166 Uiso 1 1 calc R
H04I H 0.1792 -0.4125 0.3792 0.166 Uiso 1 1 calc R
C010 C -0.1841(4) -0.2133(3) 0.2369(2) 0.0618(10) Uani 1 1 d .
H01A H -0.1026 -0.1802 0.2900 0.074 Uiso 1 1 calc R
C1S C 0.0635(4) 0.0054(3) 0.0216(2) 0.148(10) Uani 0.50 1 d PRD
C2S C -0.0652(4) -0.0647(3) 0.0125(2) 0.179(13) Uani 0.50 1 d PR
H2SA H -0.0720 -0.1260 0.0411 0.215 Uiso 0.50 1 d PR
C3S C -0.1843(4) -0.0468(3) -0.0378(2) 0.126(5) Uani 0.50 1 d PR
H3SA H -0.2740 -0.0957 -0.0441 0.151 Uiso 0.50 1 d PR
C4S C -0.1748(4) 0.0411(3) -0.0789(2) 0.53(5) Uani 0.50 1 d PR
H4SA H -0.2578 0.0535 -0.1139 0.640 Uiso 0.50 1 d PR
C5S C -0.0462(4) 0.1112(3) -0.0699(2) 0.120(6) Uani 0.50 1 d PR
H5SA H -0.0393 0.1725 -0.0985 0.144 Uiso 0.50 1 d PR
C6S C 0.0730(4) 0.0933(3) -0.0196(2) 0.120(6) Uani 0.50 1 d PR
H6SA H 0.1627 0.1423 -0.0133 0.143 Uiso 0.50 1 d PR
C7S C 0.1766(4) -0.0329(3) 0.0788(2) 0.084(4) Uani 0.50 1 d PRD
H7SA H 0.2605 -0.0099 0.0597 0.101 Uiso 0.50 1 d PR
H7SB H 0.1472 -0.1109 0.0654 0.101 Uiso 0.50 1 d PR
C8S C 0.2041(4) 0.0229(3) 0.1998(2) 0.269(17) Uani 0.50 1 d PRD
H8SA H 0.2752 0.0006 0.2387 0.403 Uiso 0.50 1 d PR
H8SB H 0.2334 0.1008 0.2121 0.403 Uiso 0.50 1 d PR
H8SC H 0.1195 -0.0008 0.2178 0.403 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 179.999(2) . 2_556
O2 Cu1 O1 91.21(11) . .
O2 Cu1 O1 88.79(11) 2_556 .
O2 Cu1 O1 88.79(11) . 2_556
O2 Cu1 O1 91.21(11) 2_556 2_556
O1 Cu1 O1 180.0 . 2_556
O2 Cu1 O01 81.42(10) . 2_556
O2 Cu1 O01 98.58(10) 2_556 2_556
O1 Cu1 O01 86.13(10) . 2_556
O1 Cu1 O01 93.87(10) 2_556 2_556
O2 Cu1 O01 98.58(10) . .
O2 Cu1 O01 81.42(10) 2_556 .
O1 Cu1 O01 93.87(10) . .
O1 Cu1 O01 86.13(10) 2_556 .
O01 Cu1 O01 180.0 2_556 .
C2 O1 Cu1 124.2(3) . .
F3A C1 F2 116.4(16) . .
F3A C1 F1A 106(2) . .
F2 C1 F1A 92.0(19) . .
F3A C1 F1 87(2) . .
F2 C1 F1 107.7(18) . .
F1A C1 F1 20(3) . .
F3A C1 F2A 103.9(16) . .
F2 C1 F2A 17(2) . .
F1A C1 F2A 107.3(19) . .
F1 C1 F2A 120.7(18) . .
F3A C1 F3 18(3) . .
F2 C1 F3 110.7(15) . .
F1A C1 F3 123.2(17) . .
F1 C1 F3 104.9(19) . .
F2A C1 F3 95.3(17) . .
F3A C1 C2 118.0(13) . .
F2 C1 C2 111.8(10) . .
F1A C1 C2 109.3(13) . .
F1 C1 C2 112.6(11) . .
F2A C1 C2 112.1(11) . .
F3 C1 C2 108.8(12) . .
C1 F1 F3A 45.5(12) . .
C1 F3A F1 47.1(12) . .
O1 C2 C3 127.8(4) . .
O1 C2 C1 113.6(4) . .
C3 C2 C1 118.6(4) . .
C4 C3 C2 122.1(4) . .
O2 C4 C3 128.4(4) . .
O2 C4 C5 112.6(4) . .
C3 C4 C5 119.0(4) . .
F4 C5 F5 107.2(5) . .
F4 C5 F6 105.8(4) . .
F5 C5 F6 107.6(4) . .
F4 C5 C4 111.4(4) . .
F5 C5 C4 110.2(4) . .
F6 C5 C4 114.3(4) . .
C4 O2 Cu1 124.3(3) . .
O3 Cu2 O3 180.0 2_445 .
O3 Cu2 O4 88.58(11) 2_445 .
O3 Cu2 O4 91.41(11) . .
O3 Cu2 O4 91.42(11) 2_445 2_445
O3 Cu2 O4 88.58(11) . 2_445
O4 Cu2 O4 180.00(17) . 2_445
O3 Cu2 N3 94.27(12) 2_445 2_445
O3 Cu2 N3 85.73(12) . 2_445
O4 Cu2 N3 90.01(11) . 2_445
O4 Cu2 N3 89.99(11) 2_445 2_445
O3 Cu2 N3 85.73(12) 2_445 .
O3 Cu2 N3 94.27(12) . .
O4 Cu2 N3 89.99(11) . .
O4 Cu2 N3 90.01(11) 2_445 .
N3 Cu2 N3 180.000(1) 2_445 .
C7 O3 Cu2 124.9(3) . .
F7 C6 F8 107.6(5) . .
F7 C6 F9 106.0(5) . .
F8 C6 F9 106.6(4) . .
F7 C6 C7 112.0(4) . .
F8 C6 C7 114.2(5) . .
F9 C6 C7 110.0(5) . .
O3 C7 C8 128.6(4) . .
O3 C7 C6 112.1(4) . .
C8 C7 C6 119.2(4) . .
C7 C8 C9 123.3(4) . .
O4 C9 C8 127.8(4) . .
O4 C9 C10 112.9(5) . .
C8 C9 C10 119.3(4) . .
F11 C10 F12A 123.5(18) . .
F11 C10 F10 108.7(16) . .
F12A C10 F10 21.0(19) . .
F11 C10 F11A 75.6(14) . .
F12A C10 F11A 115.5(14) . .
F10 C10 F11A 130.1(12) . .
F11 C10 F10A 24.7(17) . .
F12A C10 F10A 103.6(15) . .
F10 C10 F10A 85.9(14) . .
F11A C10 F10A 97.5(11) . .
F11 C10 F12 115.1(14) . .
F12A C10 F12 78.9(14) . .
F10 C10 F12 98.9(12) . .
F11A C10 F12 43.2(7) . .
F10A C10 F12 130.1(11) . .
F11 C10 C9 111.7(11) . .
F12A C10 C9 112.4(14) . .
F10 C10 C9 110.7(12) . .
F11A C10 C9 113.2(7) . .
F10A C10 C9 113.4(9) . .
F12 C10 C9 111.0(8) . .
F10A F11 C10 88(4) . .
F10A F11 F11A 134(5) . .
C10 F11 F11A 54.6(12) . .
F11A F12 C10 66.4(12) . .
F11A F12 F12A 107.8(18) . .
C10 F12 F12A 47.7(9) . .
F11 F10A C10 67(4) . .
F12 F11A C10 70.4(13) . .
F12 F11A F11 116.1(18) . .
C10 F11A F11 49.8(9) . .
C10 F12A F12 53.4(10) . .
C9 O4 Cu2 123.0(3) . .
N1 O01 Cu1 132.7(2) . .
O01 N1 C07 125.3(3) . .
O01 N1 C01 121.6(3) . .
C07 N1 C01 112.1(3) . .
C02 C01 N1 110.2(3) . .
C02 C01 C03 109.5(4) . .
N1 C01 C03 105.5(3) . .
C02 C01 C04 114.3(4) . .
N1 C01 C04 100.7(3) . .
C03 C01 C04 115.8(4) . .
N2 C04 C06 109.4(4) . .
N2 C04 C05 106.5(4) . .
C06 C04 C05 111.8(5) . .
N2 C04 C01 100.0(4) . .
C06 C04 C01 115.1(4) . .
C05 C04 C01 113.0(4) . .
O02 N2 C07 125.0(4) . .
O02 N2 C04 121.9(4) . .
C07 N2 C04 112.1(4) . .
N1 C07 N2 108.9(3) . .
N1 C07 C08 126.0(4) . .
N2 C07 C08 125.1(4) . .
C010 C08 C09 105.1(3) . .
C010 C08 C07 127.6(4) . .
C09 C08 C07 127.3(4) . .
N3 C09 C08 110.8(4) . .
C09 N3 N4 105.3(3) . .
C09 N3 Cu2 122.6(3) . .
N4 N3 Cu2 131.9(2) . .
C010 N4 N3 111.7(3) . .
C010 N4 C041 129.2(4) . .
N3 N4 C041 119.0(3) . .
C042 C041 N4 115.8(4) . .
C041 C042 C043 112.9(4) . .
C044 C043 C042 114.7(4) . .
N4 C010 C08 107.1(3) . .
C2S C1S C3S 78.5(5) 2 2
C2S C1S C1S 73.5(4) 2 2
C3S C1S C1S 151.7(6) 2 2
C2S C1S C2S 116.9(4) 2 .
C3S C1S C2S 164.2(3) 2 .
C1S C1S C2S 43.4(3) 2 .
C2S C1S C6S 4.3(4) 2 .
C3S C1S C6S 75.7(3) 2 .
C1S C1S C6S 76.5(3) 2 .
C2S C1S C6S 119.9 . .
C2S C1S C7S 133.4(4) 2 .
C3S C1S C7S 54.9(3) 2 .
C1S C1S C7S 152.8(3) 2 .
C2S C1S C7S 109.5 . .
C6S C1S C7S 130.6 . .
C2S C1S C4S 136.2(6) 2 2
C3S C1S C4S 57.8(3) 2 2
C1S C1S C4S 149.7(5) 2 2
C2S C1S C4S 106.6(2) . 2
C6S C1S C4S 133.5(2) . 2
C7S C1S C4S 3.3(2) . 2
C2S C1S C6S 127.8(6) 2 2
C3S C1S C6S 153.0(5) 2 2
C1S C1S C6S 54.4(3) 2 2
C2S C1S C6S 11.2(2) . 2
C6S C1S C6S 130.9(2) . 2
C7S C1S C6S 98.4(2) . 2
C4S C1S C6S 95.4(4) 2 2
C2S C1S C5S 173.4(6) 2 2
C3S C1S C5S 105.8(4) 2 2
C1S C1S C5S 101.8(4) 2 2
C2S C1S C5S 58.5(2) . 2
C6S C1S C5S 177.6(2) . 2
C7S C1S C5S 51.0(2) . 2
C4S C1S C5S 48.04(19) 2 2
C6S C1S C5S 47.41(18) 2 2
C6S C2S C1S 165.2(14) 2 2
C6S C2S C1S 126.8(10) 2 .
C1S C2S C1S 63.1(4) 2 .
C6S C2S C3S 112.6(10) 2 .
C1S C2S C3S 57.0(4) 2 .
C1S C2S C3S 120.0 . .
C6S C2S C5S 53.8(9) 2 2
C1S C2S C5S 136.2(6) 2 2
C1S C2S C5S 73.4(2) . 2
C3S C2S C5S 166.5(2) . 2
C6S C2S C2S 151.4(11) 2 2
C1S C2S C2S 37.3(3) 2 2
C1S C2S C2S 25.78(19) . 2
C3S C2S C2S 94.25(19) . 2
C5S C2S C2S 99.1(3) 2 2
C1S C3S C7S 76.2(4) 2 2
C1S C3S C4S 75.7(3) 2 .
C7S C3S C4S 1.8(3) 2 .
C1S C3S C2S 44.5(3) 2 .
C7S C3S C2S 120.6(3) 2 .
C4S C3S C2S 120.1 . .
C1S C3S C6S 57.8(3) 2 2
C7S C3S C6S 133.9(5) 2 2
C4S C3S C6S 133.5(2) . 2
C2S C3S C6S 13.6(2) . 2
C7S C4S C5S 124(4) 2 .
C7S C4S C3S 23(4) 2 .
C5S C4S C3S 119.9 . .
C7S C4S C1S 55(4) 2 2
C5S C4S C1S 73.4(2) . 2
C3S C4S C1S 46.5(2) . 2
C7S C4S C8S 77(4) 2 2
C5S C4S C8S 95.3(2) . 2
C3S C4S C8S 99.6(2) . 2
C1S C4S C8S 103.3(4) 2 2
C4S C5S C6S 120.0 . .
C4S C5S C7S 3.5(3) . 2
C6S C5S C7S 116.9(3) . 2
C4S C5S C2S 106.6(2) . 2
C6S C5S C2S 13.6(2) . 2
C7S C5S C2S 103.4(4) 2 2
C4S C5S C1S 58.5(2) . 2
C6S C5S C1S 61.5(2) . 2
C7S C5S C1S 55.4(2) 2 2
C2S C5S C1S 48.04(19) 2 2
C2S C6S C1S 10.6(10) 2 .
C2S C6S C5S 112.6(10) 2 .
C1S C6S C5S 120.1 . .
C2S C6S C3S 53.8(9) 2 2
C1S C6S C3S 46.5(2) . 2
C5S C6S C3S 166.4(2) . 2
C2S C6S C1S 42.0(8) 2 2
C1S C6S C1S 49.1(2) . 2
C5S C6S C1S 71.1(2) . 2
C3S C6S C1S 95.4(4) 2 2
C4S C7S C3S 155(4) 2 2
C4S C7S C5S 53(4) 2 2
C3S C7S C5S 122.4(5) 2 2
C4S C7S C1S 121(4) 2 .
C3S C7S C1S 48.9(3) 2 .
C5S C7S C1S 73.6(3) 2 .
C4S C7S C8S 100(4) 2 .
C3S C7S C8S 105.0(3) 2 .
C5S C7S C8S 93.9(3) 2 .
C1S C7S C8S 106.8 . .
C7S C8S C4S 3.5(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.966(3) .
Cu1 O2 1.966(3) 2_556
Cu1 O1 1.994(3) .
Cu1 O1 1.994(3) 2_556
Cu1 O01 2.303(3) 2_556
Cu1 O01 2.303(3) .
O1 C2 1.253(5) .
C1 F3A 1.27(2) .
C1 F2 1.28(2) .
C1 F1A 1.30(3) .
C1 F1 1.31(2) .
C1 F2A 1.31(2) .
C1 F3 1.38(2) .
C1 C2 1.529(6) .
F1 F3A 1.78(4) .
C2 C3 1.391(6) .
C3 C4 1.388(6) .
C4 O2 1.253(4) .
C4 C5 1.522(6) .
C5 F4 1.305(6) .
C5 F5 1.327(6) .
C5 F6 1.327(5) .
Cu2 O3 1.950(3) 2_445
Cu2 O3 1.950(3) .
Cu2 O4 2.041(3) .
Cu2 O4 2.041(3) 2_445
Cu2 N3 2.332(3) 2_445
Cu2 N3 2.332(3) .
O3 C7 1.260(5) .
C6 F7 1.320(7) .
C6 F8 1.320(6) .
C6 F9 1.325(6) .
C6 C7 1.529(7) .
C7 C8 1.375(6) .
C8 C9 1.384(7) .
C9 O4 1.261(5) .
C9 C10 1.531(7) .
C10 F11 1.23(2) .
C10 F12A 1.248(19) .
C10 F10 1.289(18) .
C10 F11A 1.317(13) .
C10 F10A 1.339(18) .
C10 F12 1.354(13) .
F11 F10A 0.56(4) .
F11 F11A 1.57(3) .
F12 F11A 0.984(16) .
F12 F12A 1.66(3) .
O01 N1 1.297(4) .
N1 C07 1.319(5) .
N1 C01 1.510(5) .
C01 C02 1.508(6) .
C01 C03 1.528(6) .
C01 C04 1.565(6) .
C04 N2 1.497(6) .
C04 C06 1.519(6) .
C04 C05 1.549(8) .
N2 O02 1.272(5) .
N2 C07 1.368(5) .
C07 C08 1.463(6) .
C08 C010 1.385(5) .
C08 C09 1.395(6) .
C09 N3 1.328(5) .
N3 N4 1.366(5) .
N4 C010 1.330(5) .
N4 C041 1.470(5) .
C041 C042 1.463(6) .
C042 C043 1.515(6) .
C043 C044 1.471(7) .
C1S C2S 0.987(7) 2
C1S C3S 1.181(7) 2
C1S C1S 1.280(7) 2
C1S C2S 1.3761 .
C1S C6S 1.3782 .
C1S C7S 1.5209 .
C1S C4S 1.578(7) 2
C1S C6S 1.647(7) 2
C1S C5S 1.774(7) 2
C2S C6S 0.401(7) 2
C2S C1S 0.987(7) 2
C2S C3S 1.3801 .
C2S C5S 1.578(7) 2
C2S C2S 2.024(7) 2
C3S C1S 1.181(7) 2
C3S C7S 1.282(7) 2
C3S C4S 1.3781 .
C3S C6S 1.578(7) 2
C4S C7S 0.105(7) 2
C4S C5S 1.3761 .
C4S C1S 1.578(7) 2
C4S C8S 1.697(7) 2
C5S C6S 1.3801 .
C5S C7S 1.437(7) 2
C5S C2S 1.578(7) 2
C5S C1S 1.774(7) 2
C6S C2S 0.401(7) 2
C6S C3S 1.578(7) 2
C6S C1S 1.647(7) 2
C7S C4S 0.105(7) 2
C7S C3S 1.282(7) 2
C7S C5S 1.437(7) 2
C7S C8S 1.6764 .
C8S C4S 1.697(7) 2
