#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325601.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_4325601
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            'C27.5 H29 Cu F12 N4 O6'
_chemical_formula_weight         803.09
_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                99.933(2)
_cell_angle_beta                 102.501(2)
_cell_angle_gamma                103.927(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9513(15)
_cell_length_b                   13.030(2)
_cell_length_c                   13.740(2)
_cell_measurement_reflns_used    5203
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.32
_cell_volume                     1640.1(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      60(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13030
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       bulk
_exptl_crystal_F_000             814
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6692
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0395
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                5804
_reflns_number_total             6692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_06.cif
_cod_data_source_block           tol060
_cod_original_cell_volume        1640.2(4)
_cod_original_formula_sum        'C27.50 H29 Cu F12 N4 O6'
_cod_database_code               4325601
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.5000 0.01312(10) Uani 1 2 d S . .
O1 O 0.14211(17) -0.06964(13) 0.46618(12) 0.0230(3) Uani 1 1 d . . .
C1 C 0.3021(2) -0.11020(17) 0.37532(16) 0.0181(4) Uani 1 1 d . . .
F1 F 0.20358(14) -0.16208(11) 0.28555(9) 0.0256(3) Uani 1 1 d . . .
F2 F 0.32345(14) -0.18619(10) 0.42649(10) 0.0226(3) Uani 1 1 d . . .
F3 F 0.42538(14) -0.06833(10) 0.35260(10) 0.0243(3) Uani 1 1 d . . .
C2 C 0.2498(2) -0.02557(18) 0.43617(16) 0.0177(4) Uani 1 1 d . . .
C3 C 0.3216(2) 0.08341(17) 0.45205(16) 0.0180(4) Uani 1 1 d . . .
H3A H 0.4010 0.1033 0.4243 0.022 Uiso 1 1 calc R . .
C4 C 0.2800(2) 0.16598(18) 0.50840(16) 0.0201(5) Uani 1 1 d . . .
C5 C 0.3780(3) 0.28383(19) 0.53417(17) 0.0247(5) Uani 1 1 d . . .
F4 F 0.47091(15) 0.29881(11) 0.47757(10) 0.0292(3) Uani 1 1 d . . .
F5 F 0.30014(16) 0.35376(11) 0.52122(11) 0.0346(4) Uani 1 1 d . . .
F6 F 0.45491(17) 0.31333(12) 0.63318(10) 0.0386(4) Uani 1 1 d . . .
O2 O 0.17298(18) 0.15588(14) 0.54294(12) 0.0258(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 1.0000 0.02038(11) Uani 1 2 d S . .
O3 O 0.33924(16) 0.56186(12) 1.00112(12) 0.0220(3) Uani 1 1 d . . .
C6 C 0.1704(3) 0.63225(19) 1.06073(18) 0.0249(5) Uani 1 1 d . . .
F7 F 0.24600(15) 0.73708(10) 1.08524(10) 0.0277(3) Uani 1 1 d . . .
F8 F 0.08403(17) 0.62056(12) 1.12296(13) 0.0406(4) Uani 1 1 d . . .
F9 F 0.08808(15) 0.61003(13) 0.96510(11) 0.0378(4) Uani 1 1 d . . .
C7 C 0.2733(2) 0.56079(17) 1.06977(17) 0.0224(5) Uani 1 1 d . . .
C8 C 0.2846(3) 0.50739(18) 1.14888(18) 0.0254(5) Uani 1 1 d . . .
H8A H 0.2275 0.5145 1.1954 0.030 Uiso 1 1 calc R . .
C9 C 0.3787(3) 0.44311(17) 1.16140(18) 0.0240(5) Uani 1 1 d . . .
C10 C 0.3863(3) 0.38566(19) 1.2501(2) 0.0295(6) Uani 1 1 d . . .
F10 F 0.35451(16) 0.27829(11) 1.21502(11) 0.0349(4) Uani 1 1 d . . .
F11 F 0.52010(18) 0.41731(14) 1.31285(11) 0.0464(4) Uani 1 1 d . . .
F12 F 0.2987(2) 0.40273(16) 1.30719(15) 0.0620(6) Uani 1 1 d . . .
O4 O 0.46328(17) 0.42571(12) 1.10872(12) 0.0230(3) Uani 1 1 d . . .
O01 O 0.02649(16) -0.01613(12) 0.65197(13) 0.0252(4) Uani 1 1 d . . .
N1 N 0.1370(2) -0.03537(14) 0.70994(15) 0.0216(4) Uani 1 1 d . . .
C01 C 0.1341(3) -0.14873(17) 0.72304(18) 0.0237(5) Uani 1 1 d . . .
C02 C 0.0287(3) -0.1769(2) 0.7874(2) 0.0428(8) Uani 1 1 d . . .
H02A H -0.0695 -0.1881 0.7462 0.064 Uiso 1 1 calc R . .
H02B H 0.0522 -0.1170 0.8480 0.064 Uiso 1 1 calc R . .
H02C H 0.0360 -0.2436 0.8092 0.064 Uiso 1 1 calc R . .
C03 C 0.0815(2) -0.22953(17) 0.61939(16) 0.0208(5) Uani 1 1 d . . .
H03A H -0.0201 -0.2371 0.5892 0.031 Uiso 1 1 calc R . .
H03B H 0.0926 -0.3004 0.6282 0.031 Uiso 1 1 calc R . .
H03C H 0.1381 -0.2033 0.5738 0.031 Uiso 1 1 calc R . .
C04 C 0.2953(3) -0.12869(17) 0.77995(17) 0.0256(5) Uani 1 1 d . . .
C05 C 0.3224(4) -0.1888(2) 0.86474(19) 0.0432(8) Uani 1 1 d . . .
H05A H 0.4261 -0.1710 0.8957 0.065 Uiso 1 1 calc R . .
H05B H 0.2829 -0.2674 0.8357 0.065 Uiso 1 1 calc R . .
H05C H 0.2757 -0.1666 0.9174 0.065 Uiso 1 1 calc R . .
C06 C 0.3897(2) -0.14372(19) 0.70777(18) 0.0262(5) Uani 1 1 d . . .
H06A H 0.4890 -0.1301 0.7481 0.039 Uiso 1 1 calc R . .
H06B H 0.3863 -0.0924 0.6635 0.039 Uiso 1 1 calc R . .
H06C H 0.3543 -0.2183 0.6653 0.039 Uiso 1 1 calc R . .
N2 N 0.3382(2) -0.00794(15) 0.82731(14) 0.0281(5) Uani 1 1 d . . .
O02 O 0.4557(2) 0.04135(14) 0.89641(13) 0.0452(5) Uani 1 1 d . . .
C07 C 0.2469(3) 0.04123(17) 0.77874(16) 0.0217(5) Uani 1 1 d . . .
C08 C 0.2664(3) 0.15727(17) 0.80038(17) 0.0219(5) Uani 1 1 d . . .
C09 C 0.3806(3) 0.24005(18) 0.87194(17) 0.0231(5) Uani 1 1 d . . .
H09A H 0.4604 0.2279 0.9156 0.028 Uiso 1 1 calc R . .
N3 N 0.3619(2) 0.33742(15) 0.87033(14) 0.0232(4) Uani 1 1 d . . .
N4 N 0.2349(2) 0.31767(14) 0.79704(14) 0.0218(4) Uani 1 1 d . . .
C041 C 0.1894(3) 0.41055(18) 0.7695(2) 0.0310(6) Uani 1 1 d . . .
H04A H 0.2667 0.4568 0.7479 0.037 Uiso 1 1 calc R . .
H04B H 0.1765 0.4549 0.8311 0.037 Uiso 1 1 calc R . .
C042 C 0.0522(3) 0.37800(18) 0.68506(17) 0.0258(5) Uani 1 1 d . . .
H04C H -0.0259 0.3316 0.7058 0.031 Uiso 1 1 calc R . .
H04D H 0.0646 0.3352 0.6225 0.031 Uiso 1 1 calc R . .
C043 C 0.0110(3) 0.47889(19) 0.66183(19) 0.0308(6) Uani 1 1 d . . .
H04E H 0.0071 0.5243 0.7262 0.037 Uiso 1 1 calc R . .
H04F H 0.0868 0.5223 0.6369 0.037 Uiso 1 1 calc R . .
C044 C -0.1322(3) 0.4522(2) 0.58272(19) 0.0381(7) Uani 1 1 d . . .
H04G H -0.1523 0.5199 0.5714 0.057 Uiso 1 1 calc R . .
H04H H -0.2083 0.4107 0.6075 0.057 Uiso 1 1 calc R . .
H04I H -0.1285 0.4088 0.5181 0.057 Uiso 1 1 calc R . .
C010 C 0.1745(3) 0.21115(17) 0.75427(17) 0.0213(5) Uani 1 1 d . . .
H01A H 0.0862 0.1787 0.7026 0.026 Uiso 1 1 calc R . .
C1S C 0.2295(10) -0.0001(5) 1.1129(5) 0.0257(14) Uani 0.50 1 d P . 1
H1SA H 0.301(6) 0.011(5) 1.076(4) 0.038 Uiso 0.50 1 d P A 1
H1SB H 0.250(7) 0.050(5) 1.195(4) 0.038 Uiso 0.50 1 d P B 1
H1SC H 0.231(7) -0.056(5) 1.116(5) 0.038 Uiso 0.50 1 d P C 1
C2S C 0.0907(6) 0.0042(4) 1.0460(3) 0.0186(9) Uani 0.50 1 d PD . 1
C3S C 0.0916(9) 0.0818(7) 0.9890(6) 0.0140(15) Uani 0.50 1 d PD . 1
H3SA H 0.188(5) 0.148(4) 0.992(3) 0.017 Uiso 0.50 1 d P D 1
C4S C -0.0372(6) 0.0877(5) 0.9278(4) 0.0227(11) Uani 0.50 1 d PD . 1
H4SA H -0.031(6) 0.147(4) 0.887(4) 0.027 Uiso 0.50 1 d P E 1
C5S C -0.1659(7) 0.0149(5) 0.9231(5) 0.0287(15) Uani 0.50 1 d PD . 1
H5SA H -0.243(11) -0.009(7) 0.853(6) 0.034 Uiso 0.50 1 d P F 1
C6S C -0.1662(7) -0.0652(4) 0.9773(4) 0.0256(11) Uani 0.50 1 d PD . 1
H6SA H -0.249(6) -0.117(5) 0.974(4) 0.031 Uiso 0.50 1 d P G 1
C7S C -0.0387(8) -0.0724(7) 1.0375(7) 0.0191(17) Uani 0.50 1 d PD . 1
H7SB H -0.025(7) -0.121(5) 1.075(5) 0.023 Uiso 0.50 1 d P H 1
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_556
O1 Cu1 O01 81.85(6) . 2_556
O1 Cu1 O01 98.15(6) 2_556 2_556
O1 Cu1 O01 98.15(6) . .
O1 Cu1 O01 81.85(6) 2_556 .
O01 Cu1 O01 180.0 2_556 .
O1 Cu1 O2 93.31(6) . 2_556
O1 Cu1 O2 86.69(6) 2_556 2_556
O01 Cu1 O2 93.76(6) 2_556 2_556
O01 Cu1 O2 86.24(6) . 2_556
O1 Cu1 O2 86.69(6) . .
O1 Cu1 O2 93.31(6) 2_556 .
O01 Cu1 O2 86.24(6) 2_556 .
O01 Cu1 O2 93.76(6) . .
O2 Cu1 O2 180.00(7) 2_556 .
C2 O1 Cu1 125.43(14) . .
F2 C1 F3 107.03(17) . .
F2 C1 F1 107.03(17) . .
F3 C1 F1 106.65(17) . .
F2 C1 C2 111.34(17) . .
F3 C1 C2 113.94(18) . .
F1 C1 C2 110.49(17) . .
O1 C2 C3 129.4(2) . .
O1 C2 C1 111.92(19) . .
C3 C2 C1 118.66(19) . .
C2 C3 C4 121.7(2) . .
O2 C4 C3 127.9(2) . .
O2 C4 C5 114.12(19) . .
C3 C4 C5 118.0(2) . .
F4 C5 F5 107.37(19) . .
F4 C5 F6 107.34(19) . .
F5 C5 F6 106.92(18) . .
F4 C5 C4 113.71(18) . .
F5 C5 C4 111.03(19) . .
F6 C5 C4 110.17(19) . .
C4 O2 Cu1 121.48(15) . .
O3 Cu2 O3 179.999(1) 2_667 .
O3 Cu2 O4 87.60(6) 2_667 .
O3 Cu2 O4 92.40(6) . .
O3 Cu2 O4 92.40(6) 2_667 2_667
O3 Cu2 O4 87.60(6) . 2_667
O4 Cu2 O4 179.999(1) . 2_667
O3 Cu2 N3 84.58(6) 2_667 .
O3 Cu2 N3 95.42(6) . .
O4 Cu2 N3 90.77(7) . .
O4 Cu2 N3 89.23(7) 2_667 .
O3 Cu2 N3 95.42(6) 2_667 2_667
O3 Cu2 N3 84.58(6) . 2_667
O4 Cu2 N3 89.23(7) . 2_667
O4 Cu2 N3 90.77(7) 2_667 2_667
N3 Cu2 N3 180.00(9) . 2_667
C7 O3 Cu2 123.77(15) . .
F9 C6 F7 107.4(2) . .
F9 C6 F8 108.00(19) . .
F7 C6 F8 107.11(17) . .
F9 C6 C7 111.03(18) . .
F7 C6 C7 109.80(19) . .
F8 C6 C7 113.2(2) . .
O3 C7 C8 129.0(2) . .
O3 C7 C6 111.9(2) . .
C8 C7 C6 119.1(2) . .
C7 C8 C9 121.2(2) . .
O4 C9 C8 128.2(2) . .
O4 C9 C10 112.9(2) . .
C8 C9 C10 118.9(2) . .
F12 C10 F10 107.1(2) . .
F12 C10 F11 107.4(2) . .
F10 C10 F11 106.0(2) . .
F12 C10 C9 114.2(2) . .
F10 C10 C9 110.8(2) . .
F11 C10 C9 110.9(2) . .
C9 O4 Cu2 124.05(15) . .
N1 O01 Cu1 126.79(13) . .
O01 N1 C07 124.57(18) . .
O01 N1 C01 121.66(17) . .
C07 N1 C01 112.28(19) . .
N1 C01 C03 110.43(18) . .
N1 C01 C02 106.02(19) . .
C03 C01 C02 109.83(19) . .
N1 C01 C04 100.10(17) . .
C03 C01 C04 114.94(19) . .
C02 C01 C04 114.7(2) . .
N2 C04 C05 109.11(18) . .
N2 C04 C06 106.04(19) . .
C05 C04 C06 111.0(2) . .
N2 C04 C01 100.52(18) . .
C05 C04 C01 115.6(2) . .
C06 C04 C01 113.58(18) . .
O02 N2 C07 125.20(19) . .
O02 N2 C04 122.50(19) . .
C07 N2 C04 111.81(18) . .
N1 C07 N2 108.65(19) . .
N1 C07 C08 126.5(2) . .
N2 C07 C08 124.9(2) . .
C010 C08 C09 105.07(19) . .
C010 C08 C07 126.9(2) . .
C09 C08 C07 128.0(2) . .
N3 C09 C08 111.0(2) . .
C09 N3 N4 105.20(18) . .
C09 N3 Cu2 123.50(16) . .
N4 N3 Cu2 129.82(13) . .
C010 N4 N3 112.06(19) . .
C010 N4 C041 128.8(2) . .
N3 N4 C041 118.88(18) . .
N4 C041 C042 113.62(19) . .
C041 C042 C043 110.5(2) . .
C044 C043 C042 113.5(2) . .
N4 C010 C08 106.7(2) . .
C5S C1S C2S 18.4(7) 2_557 .
C5S C1S C6S 50.1(7) 2_557 2_557
C2S C1S C6S 39.1(3) . 2_557
C5S C1S C4S 34.4(8) 2_557 2_557
C2S C1S C4S 44.6(4) . 2_557
C6S C1S C4S 83.0(4) 2_557 2_557
C5S C2S C6S 87.6(6) 2_557 2_557
C5S C2S C4S 73.8(6) 2_557 2_557
C6S C2S C4S 158.7(6) 2_557 2_557
C5S C2S C3S 127.1(7) 2_557 .
C6S C2S C3S 39.6(4) 2_557 .
C4S C2S C3S 156.1(5) 2_557 .
C5S C2S C7S 111.6(7) 2_557 .
C6S C2S C7S 156.8(6) 2_557 .
C4S C2S C7S 37.9(4) 2_557 .
C3S C2S C7S 119.4(5) . .
C5S C2S C1S 13.8(5) 2_557 .
C6S C2S C1S 80.9(6) 2_557 .
C4S C2S C1S 83.0(5) 2_557 .
C3S C2S C1S 120.0(6) . .
C7S C2S C1S 120.6(6) . .
C5S C2S C7S 143.2(7) 2_557 2_557
C6S C2S C7S 57.0(4) 2_557 2_557
C4S C2S C7S 137.9(5) 2_557 2_557
C3S C2S C7S 18.2(4) . 2_557
C7S C2S C7S 101.3(5) . 2_557
C1S C2S C7S 137.8(6) . 2_557
C5S C2S C3S 123.5(7) 2_557 2_557
C6S C2S C3S 143.9(6) 2_557 2_557
C4S C2S C3S 50.4(3) 2_557 2_557
C3S C2S C3S 106.4(5) . 2_557
C7S C2S C3S 13.1(4) . 2_557
C1S C2S C3S 133.4(5) . 2_557
C7S C2S C3S 88.3(3) 2_557 2_557
C5S C2S C2S 160.9(7) 2_557 2_557
C6S C2S C2S 101.6(5) 2_557 2_557
C4S C2S C2S 93.4(4) 2_557 2_557
C3S C2S C2S 63.2(4) . 2_557
C7S C2S C2S 56.3(5) . 2_557
C1S C2S C2S 174.7(5) . 2_557
C7S C2S C2S 45.0(3) 2_557 2_557
C3S C2S C2S 43.3(3) 2_557 2_557
C7S C3S C6S 154(2) 2_557 2_557
C7S C3S C2S 108.9(17) 2_557 .
C6S C3S C2S 52.5(5) 2_557 .
C7S C3S C4S 15.3(14) 2_557 .
C6S C3S C4S 169.5(9) 2_557 .
C2S C3S C4S 120.4(7) . .
C7S C3S C2S 35.8(14) 2_557 2_557
C6S C3S C2S 124.2(7) 2_557 2_557
C2S C3S C2S 73.6(5) . 2_557
C4S C3S C2S 47.2(4) . 2_557
C7S C4S C2S 75.0(7) 2_557 2_557
C7S C4S C5S 113.2(8) 2_557 .
C2S C4S C5S 38.3(3) 2_557 .
C7S C4S C3S 9.3(8) 2_557 .
C2S C4S C3S 82.4(6) 2_557 .
C5S C4S C3S 120.1(7) . .
C7S C4S C1S 127.1(8) 2_557 2_557
C2S C4S C1S 52.5(3) 2_557 2_557
C5S C4S C1S 16.0(3) . 2_557
C3S C4S C1S 134.9(6) . 2_557
C1S C5S C2S 147.8(11) 2_557 2_557
C1S C5S C4S 129.6(11) 2_557 .
C2S C5S C4S 67.9(6) 2_557 .
C1S C5S C6S 107.9(9) 2_557 .
C2S C5S C6S 52.4(5) 2_557 .
C4S C5S C6S 119.5(7) . .
C1S C5S C7S 150.2(11) 2_557 2_557
C2S C5S C7S 42.8(5) 2_557 2_557
C4S C5S C7S 25.3(4) . 2_557
C6S C5S C7S 94.3(5) . 2_557
C3S C6S C2S 88.0(6) 2_557 2_557
C3S C6S C5S 127.9(7) 2_557 .
C2S C6S C5S 40.0(4) 2_557 .
C3S C6S C7S 9.8(8) 2_557 .
C2S C6S C7S 81.7(7) 2_557 .
C5S C6S C7S 120.9(7) . .
C3S C6S C1S 146.8(7) 2_557 2_557
C2S C6S C1S 60.0(5) 2_557 2_557
C5S C6S C1S 22.0(3) . 2_557
C7S C6S C1S 141.6(7) . 2_557
C3S C7S C4S 155(2) 2_557 2_557
C3S C7S C6S 16.0(14) 2_557 .
C4S C7S C6S 171.4(10) 2_557 .
C3S C7S C2S 131.1(18) 2_557 .
C4S C7S C2S 67.1(6) 2_557 .
C6S C7S C2S 119.6(7) . .
C3S C7S C2S 52.8(14) 2_557 2_557
C4S C7S C2S 143.6(9) 2_557 2_557
C6S C7S C2S 41.4(4) . 2_557
C2S C7S C2S 78.7(5) . 2_557
C3S C7S C5S 153.0(19) 2_557 2_557
C4S C7S C5S 41.6(5) 2_557 2_557
C6S C7S C5S 144.6(7) . 2_557
C2S C7S C5S 25.6(3) . 2_557
C2S C7S C5S 103.3(5) 2_557 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9483(15) .
Cu1 O1 1.9483(15) 2_556
Cu1 O01 2.1009(17) 2_556
Cu1 O01 2.1009(17) .
Cu1 O2 2.2137(18) 2_556
Cu1 O2 2.2137(18) .
O1 C2 1.274(3) .
C1 F2 1.340(2) .
C1 F3 1.342(2) .
C1 F1 1.345(2) .
C1 C2 1.528(3) .
C2 C3 1.383(3) .
C3 C4 1.412(3) .
C4 O2 1.245(3) .
C4 C5 1.542(3) .
C5 F4 1.332(3) .
C5 F5 1.341(3) .
C5 F6 1.346(2) .
Cu2 O3 1.9587(15) 2_667
Cu2 O3 1.9587(15) .
Cu2 O4 1.9665(16) .
Cu2 O4 1.9666(16) 2_667
Cu2 N3 2.4057(18) .
Cu2 N3 2.4057(19) 2_667
O3 C7 1.260(3) .
C6 F9 1.330(3) .
C6 F7 1.335(3) .
C6 F8 1.339(3) .
C6 C7 1.542(3) .
C7 C8 1.387(3) .
C8 C9 1.402(3) .
C9 O4 1.258(3) .
C9 C10 1.534(3) .
C10 F12 1.324(3) .
C10 F10 1.334(3) .
C10 F11 1.343(3) .
O01 N1 1.315(2) .
N1 C07 1.337(3) .
N1 C01 1.513(3) .
C01 C03 1.518(3) .
C01 C02 1.531(3) .
C01 C04 1.561(3) .
C04 N2 1.511(3) .
C04 C05 1.524(3) .
C04 C06 1.526(3) .
N2 O02 1.276(3) .
N2 C07 1.358(3) .
C07 C08 1.446(3) .
C08 C010 1.393(3) .
C08 C09 1.408(3) .
C09 N3 1.329(3) .
N3 N4 1.371(3) .
N4 C010 1.341(3) .
N4 C041 1.470(3) .
C041 C042 1.502(3) .
C042 C043 1.532(3) .
C043 C044 1.514(4) .
C1S C5S 0.674(7) 2_557
C1S C2S 1.503(8) .
C1S C6S 1.715(9) 2_557
C1S C4S 1.882(10) 2_557
C2S C5S 0.889(7) 2_557
C2S C6S 1.096(7) 2_557
C2S C4S 1.331(8) 2_557
C2S C3S 1.382(7) .
C2S C7S 1.395(7) .
C2S C7S 1.640(10) 2_557
C2S C3S 1.799(10) 2_557
C2S C2S 1.934(11) 2_557
C3S C7S 0.543(6) 2_557
C3S C6S 0.881(8) 2_557
C3S C4S 1.399(6) .
C3S C2S 1.799(10) 2_557
C4S C7S 0.887(9) 2_557
C4S C2S 1.331(8) 2_557
C4S C5S 1.379(7) .
C4S C1S 1.882(10) 2_557
C5S C1S 0.674(7) 2_557
C5S C2S 0.889(7) 2_557
C5S C6S 1.383(7) .
C5S C7S 1.911(10) 2_557
C6S C3S 0.881(8) 2_557
C6S C2S 1.096(7) 2_557
C6S C7S 1.390(6) .
C6S C1S 1.715(9) 2_557
C7S C3S 0.543(6) 2_557
C7S C4S 0.887(9) 2_557
C7S C2S 1.640(10) 2_557
C7S C5S 1.911(10) 2_557
