#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325604.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_4325604
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                98.235(3)
_cell_angle_beta                 107.710(2)
_cell_angle_gamma                100.904(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3501(19)
_cell_length_b                   13.006(2)
_cell_length_c                   13.572(3)
_cell_measurement_reflns_used    5411
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.34
_cell_volume                     1669.1(5)
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13642
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.611
_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         0.714
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0436
_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)+(0.0782P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                5435
_reflns_number_total             6760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_09.cif
_cod_data_source_block           phet120
_cod_original_cell_volume        1669.5(5)
_cod_database_code               4325604
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 0.018 Uani 1 2 d S
O1 O 0.16265(18) 0.12664(14) 0.03955(14) 0.027 Uani 1 1 d .
C1 C 0.3469(3) 0.2572(2) 0.0321(2) 0.031 Uani 1 1 d .
F1 F 0.2631(2) 0.32135(15) 0.0034(2) 0.069 Uani 1 1 d .
F2 F 0.4132(2) 0.28894(16) 0.13654(15) 0.060 Uani 1 1 d .
F3 F 0.44408(18) 0.27542(13) -0.01308(14) 0.041 Uani 1 1 d .
C2 C 0.2630(3) 0.1397(2) 0.0039(2) 0.025 Uani 1 1 d .
C3 C 0.3043(3) 0.0641(2) -0.0541(2) 0.027 Uani 1 1 d .
H3A H 0.3798 0.0871 -0.0782 0.033 Uiso 1 1 calc R
C4 C 0.2390(3) -0.0448(2) -0.0783(2) 0.026 Uani 1 1 d .
C5 C 0.2875(3) -0.1215(2) -0.1484(3) 0.037 Uani 1 1 d .
F4 F 0.3978(2) -0.07562(15) -0.1712(2) 0.071 Uani 1 1 d .
F5 F 0.1839(2) -0.16766(18) -0.23873(16) 0.063 Uani 1 1 d .
F6 F 0.3218(2) -0.20124(16) -0.10243(18) 0.059 Uani 1 1 d .
O2 O 0.14244(18) -0.09156(14) -0.05131(14) 0.026 Uani 1 1 d .
Cu2 Cu 0.5000 0.5000 0.5000 0.021 Uani 1 2 d S
O3 O 0.50675(18) 0.55729(13) 0.37423(14) 0.023 Uani 1 1 d .
C6 C 0.5456(3) 0.5739(2) 0.2156(2) 0.036 Uani 1 1 d .
F7 F 0.4098(2) 0.56436(18) 0.16973(15) 0.054 Uani 1 1 d .
F8 F 0.6065(2) 0.67768(14) 0.23847(15) 0.057 Uani 1 1 d .
F9 F 0.5886(2) 0.52417(17) 0.14336(15) 0.059 Uani 1 1 d .
C7 C 0.5757(3) 0.5297(2) 0.3176(2) 0.026 Uani 1 1 d .
C8 C 0.6729(3) 0.4679(2) 0.3372(2) 0.029 Uani 1 1 d .
H8A H 0.7165 0.4521 0.2864 0.035 Uiso 1 1 calc R
C9 C 0.7078(3) 0.42880(19) 0.4291(2) 0.023 Uani 1 1 d .
C10 C 0.8197(3) 0.3642(2) 0.4482(2) 0.029 Uani 1 1 d .
F10 F 0.88934(18) 0.36803(14) 0.38005(15) 0.042 Uani 1 1 d .
F11 F 0.91324(19) 0.39925(16) 0.54519(15) 0.050 Uani 1 1 d .
F12 F 0.76142(18) 0.26105(12) 0.43903(14) 0.039 Uani 1 1 d .
O4 O 0.65748(17) 0.43680(13) 0.50234(14) 0.023 Uani 1 1 d .
O01 O 0.04325(17) -0.01608(13) 0.14991(13) 0.021 Uani 1 1 d .
N1 N 0.1614(2) -0.03398(15) 0.20589(16) 0.020 Uani 1 1 d .
C01 C 0.1705(3) -0.14485(18) 0.22292(19) 0.021 Uani 1 1 d .
C02 C 0.0920(3) -0.1673(2) 0.2997(2) 0.031 Uani 1 1 d .
H02A H -0.0087 -0.1789 0.2630 0.047 Uiso 1 1 calc R
H02B H 0.1238 -0.1059 0.3596 0.047 Uiso 1 1 calc R
H02C H 0.1106 -0.2314 0.3256 0.047 Uiso 1 1 calc R
C03 C 0.1048(3) -0.22768(19) 0.1200(2) 0.027 Uani 1 1 d .
H03A H 0.0035 -0.2352 0.0940 0.040 Uiso 1 1 calc R
H03B H 0.1238 -0.2967 0.1319 0.040 Uiso 1 1 calc R
H03C H 0.1446 -0.2047 0.0674 0.040 Uiso 1 1 calc R
C04 C 0.3326(3) -0.12491(19) 0.2733(2) 0.023 Uani 1 1 d .
C05 C 0.4056(3) -0.1405(2) 0.1909(2) 0.028 Uani 1 1 d .
H05A H 0.5067 -0.1270 0.2273 0.042 Uiso 1 1 calc R
H05B H 0.3872 -0.0903 0.1440 0.042 Uiso 1 1 calc R
H05C H 0.3694 -0.2142 0.1490 0.042 Uiso 1 1 calc R
C06 C 0.3823(3) -0.1854(2) 0.3603(2) 0.033 Uani 1 1 d .
H06A H 0.4848 -0.1681 0.3870 0.049 Uiso 1 1 calc R
H06B H 0.3456 -0.2627 0.3315 0.049 Uiso 1 1 calc R
H06C H 0.3484 -0.1642 0.4183 0.049 Uiso 1 1 calc R
N2 N 0.3723(2) -0.00640(16) 0.31991(17) 0.024 Uani 1 1 d .
O02 O 0.4931(2) 0.04247(15) 0.38621(15) 0.034 Uani 1 1 d .
C07 C 0.2713(2) 0.04222(19) 0.27299(19) 0.020 Uani 1 1 d .
C08 C 0.2805(3) 0.15498(19) 0.29734(19) 0.020 Uani 1 1 d .
C09 C 0.3907(3) 0.23699(19) 0.3719(2) 0.023 Uani 1 1 d .
H09A H 0.4765 0.2260 0.4144 0.027 Uiso 1 1 calc R
N3 N 0.3592(2) 0.33158(16) 0.37503(17) 0.023 Uani 1 1 d .
N4 N 0.2277(2) 0.31124(16) 0.30152(16) 0.021 Uani 1 1 d .
C041 C 0.1605(3) 0.40021(19) 0.2861(2) 0.024 Uani 1 1 d .
H04A H 0.2325 0.4653 0.2925 0.029 Uiso 1 1 calc R
H04B H 0.1214 0.4148 0.3433 0.029 Uiso 1 1 calc R
C042 C 0.0448(3) 0.3795(2) 0.1805(2) 0.026 Uani 1 1 d .
H04C H -0.0276 0.3142 0.1731 0.032 Uiso 1 1 calc R
H04D H 0.0833 0.3669 0.1227 0.032 Uiso 1 1 calc R
C043 C -0.0214(3) 0.4744(2) 0.1714(2) 0.030 Uani 1 1 d .
H04E H -0.0543 0.4889 0.2320 0.036 Uiso 1 1 calc R
H04F H 0.0512 0.5385 0.1764 0.036 Uiso 1 1 calc R
C044 C -0.1426(3) 0.4580(2) 0.0700(2) 0.040 Uani 1 1 d .
H04G H -0.1798 0.5220 0.0699 0.059 Uiso 1 1 calc R
H04H H -0.2162 0.3957 0.0651 0.059 Uiso 1 1 calc R
H04I H -0.1106 0.4457 0.0094 0.059 Uiso 1 1 calc R
C010 C 0.1770(2) 0.20638(14) 0.25519(15) 0.020 Uani 1 1 d .
H01A H 0.0875 0.1738 0.2035 0.024 Uiso 1 1 calc R
C1S C 1.0516(2) 1.03187(14) 0.51262(15) 0.034 Uani 0.50 1 d PR
C2S C 0.9223(2) 1.03254(14) 0.44348(15) 0.056 Uani 0.50 1 d PR
H2SA H 0.9114 1.0924 0.4105 0.067 Uiso 0.50 1 d PR
C3S C 0.8090(2) 0.94671(14) 0.42211(15) 0.057 Uani 0.50 1 d PR
H3SA H 0.7192 0.9469 0.3742 0.068 Uiso 0.50 1 d PR
C4S C 0.8250(2) 0.86021(14) 0.46990(15) 0.045 Uani 0.50 1 d PR
H4SA H 0.7461 0.8007 0.4549 0.055 Uiso 0.50 1 d PR
C5S C 0.9543(2) 0.85953(14) 0.53905(15) 0.052 Uani 0.50 1 d PR
H5SA H 0.9652 0.7997 0.5720 0.063 Uiso 0.50 1 d PR
C6S C 1.0676(2) 0.94535(14) 0.56041(15) 0.047 Uani 0.50 1 d PR
H6SA H 1.1574 0.9452 0.6083 0.056 Uiso 0.50 1 d PR
C7S C 1.1852(2) 1.12194(14) 0.54118(15) 0.060 Uani 0.50 1 d PR
H7SA H 1.2403 1.1019 0.4996 0.073 Uiso 0.50 1 d PR
H7SB H 1.2396 1.1307 0.6144 0.073 Uiso 0.50 1 d PR
C8S C 1.1523(2) 1.22856(14) 0.52171(15) 0.048 Uani 0.50 1 d PR
H8SA H 1.2380 1.2825 0.5404 0.071 Uiso 0.50 1 d PR
H8SB H 1.0994 1.2206 0.4482 0.071 Uiso 0.50 1 d PR
H8SC H 1.0987 1.2496 0.5642 0.071 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
O1 Cu1 O1 179.999(6) 2 .
O1 Cu1 O01 92.17(8) 2 2
O1 Cu1 O01 87.83(8) . 2
O1 Cu1 O01 87.83(8) 2 .
O1 Cu1 O01 92.17(8) . .
O01 Cu1 O01 180.00(10) 2 .
O1 Cu1 O2 95.57(8) 2 .
O1 Cu1 O2 84.43(8) . .
O01 Cu1 O2 79.29(7) 2 .
O01 Cu1 O2 100.70(7) . .
O1 Cu1 O2 84.43(8) 2 2
O1 Cu1 O2 95.57(8) . 2
O01 Cu1 O2 100.71(7) 2 2
O01 Cu1 O2 79.30(7) . 2
O2 Cu1 O2 179.999(10) . 2
C2 O1 Cu1 128.42(18) . .
F1 C1 F3 106.8(2) . .
F1 C1 F2 107.5(3) . .
F3 C1 F2 106.6(2) . .
F1 C1 C2 111.0(3) . .
F3 C1 C2 114.2(2) . .
F2 C1 C2 110.4(2) . .
O1 C2 C3 128.9(3) . .
O1 C2 C1 112.7(2) . .
C3 C2 C1 118.4(2) . .
C2 C3 C4 122.2(3) . .
O2 C4 C3 128.9(3) . .
O2 C4 C5 113.0(3) . .
C3 C4 C5 118.1(3) . .
F5 C5 F4 108.2(3) . .
F5 C5 F6 105.9(3) . .
F4 C5 F6 106.6(3) . .
F5 C5 C4 110.1(3) . .
F4 C5 C4 114.5(3) . .
F6 C5 C4 111.1(3) . .
C4 O2 Cu1 120.50(17) . .
O4 Cu2 O4 180.00(12) 2_666 .
O4 Cu2 O3 91.94(16) 2_666 2_666
O4 Cu2 O3 88.06(16) . 2_666
O4 Cu2 O3 88.06(15) 2_666 .
O4 Cu2 O3 91.94(17) . .
O3 Cu2 O3 180.00(11) 2_666 .
O4 Cu2 N3 95.8(3) 2_666 .
O4 Cu2 N3 84.19(15) . .
O3 Cu2 N3 93.8(2) 2_666 .
O3 Cu2 N3 86.21(19) . .
O4 Cu2 N3 84.2(2) 2_666 2_666
O4 Cu2 N3 95.8(3) . 2_666
O3 Cu2 N3 86.2(2) 2_666 2_666
O3 Cu2 N3 93.8(2) . 2_666
N3 Cu2 N3 180.00(13) . 2_666
C7 O3 Cu2 123.8(2) . .
F8 C6 F7 106.4(3) . .
F8 C6 F9 108.8(3) . .
F7 C6 F9 106.7(3) . .
F8 C6 C7 110.0(3) . .
F7 C6 C7 111.5(3) . .
F9 C6 C7 113.2(3) . .
O3 C7 C8 128.2(3) . .
O3 C7 C6 113.0(4) . .
C8 C7 C6 118.8(3) . .
C9 C8 C7 121.5(4) . .
O4 C9 C8 128.5(5) . .
O4 C9 C10 112.3(3) . .
C8 C9 C10 119.2(4) . .
F11 C10 F12 107.2(3) . .
F11 C10 F10 107.5(6) . .
F12 C10 F10 106.9(2) . .
F11 C10 C9 111.1(3) . .
F12 C10 C9 110.6(5) . .
F10 C10 C9 113.3(3) . .
C9 O4 Cu2 124.5(4) . .
N1 O01 Cu1 123.36(17) . .
O01 N1 C07 124.5(2) . .
O01 N1 C01 121.1(4) . .
C07 N1 C01 112.4(3) . .
N1 C01 C03 111.5(3) . .
N1 C01 C02 105.6(3) . .
C03 C01 C02 110.7(4) . .
N1 C01 C04 99.5(3) . .
C03 C01 C04 114.7(3) . .
C02 C01 C04 113.9(3) . .
N2 C04 C06 109.8(3) . .
N2 C04 C05 106.4(3) . .
C06 C04 C05 110.7(4) . .
N2 C04 C01 100.5(3) . .
C06 C04 C01 115.2(4) . .
C05 C04 C01 113.4(3) . .
O02 N2 C07 125.0(3) . .
O02 N2 C04 122.7(4) . .
C07 N2 C04 111.8(5) . .
N1 C07 N2 108.0(3) . .
N1 C07 C08 126.8(4) . .
N2 C07 C08 125.1(4) . .
C010 C08 C09 104.7(3) . .
C010 C08 C07 126.6(4) . .
C09 C08 C07 128.6(4) . .
N3 C09 C08 111.4(6) . .
C09 N3 N4 105.0(5) . .
C09 N3 Cu2 126.2(4) . .
N4 N3 Cu2 128.54(16) . .
C010 N4 N3 111.8(3) . .
C010 N4 C041 129.2(6) . .
N3 N4 C041 118.9(3) . .
N4 C041 C042 113.9(3) . .
C041 C042 C043 110.7(3) . .
C044 C043 C042 114.1(3) . .
N4 C010 C08 107.0(4) . .
C2S C1S C1S 75.3(5) 2_776 2_776
C2S C1S C2S 127.0(4) 2_776 .
C1S C1S C2S 51.7(4) 2_776 .
C2S C1S C6S 6.8(6) 2_776 .
C1S C1S C6S 68.5(4) 2_776 .
C2S C1S C6S 120.2(5) . .
C2S C1S C3S 65.6(5) 2_776 2_776
C1S C1S C3S 140.8(4) 2_776 2_776
C2S C1S C3S 167.44(17) . 2_776
C6S C1S C3S 72.4(5) . 2_776
C2S C1S C6S 139.1(10) 2_776 2_776
C1S C1S C6S 63.9(5) 2_776 2_776
C2S C1S C6S 12.2(2) . 2_776
C6S C1S C6S 132.4(4) . 2_776
C3S C1S C6S 155.2(5) 2_776 2_776
C2S C1S C7S 108.7(4) 2_776 .
C1S C1S C7S 176.03(9) 2_776 .
C2S C1S C7S 124.33(9) . .
C6S C1S C7S 115.5(6) . .
C3S C1S C7S 43.1(3) 2_776 .
C6S C1S C7S 112.2(3) 2_776 .
C2S C1S C4S 119.2(10) 2_776 2_776
C1S C1S C4S 165.5(7) 2_776 2_776
C2S C1S C4S 113.8(2) . 2_776
C6S C1S C4S 126.0(4) . 2_776
C3S C1S C4S 53.6(3) 2_776 2_776
C6S C1S C4S 101.6(3) 2_776 2_776
C7S C1S C4S 10.6(3) . 2_776
C2S C1S C5S 168.6(13) 2_776 2_776
C1S C1S C5S 116.1(8) 2_776 2_776
C2S C1S C5S 64.4(3) . 2_776
C6S C1S C5S 175.4(4) . 2_776
C3S C1S C5S 103.0(5) 2_776 2_776
C6S C1S C5S 52.21(18) 2_776 2_776
C7S C1S C5S 59.9(3) . 2_776
C4S C1S C5S 49.40(18) 2_776 2_776
C6S C2S C1S 147(3) 2_776 2_776
C6S C2S C3S 145.9(6) 2_776 .
C1S C2S C3S 66.7(6) 2_776 .
C6S C2S C1S 94.3(16) 2_776 .
C1S C2S C1S 53.0(6) 2_776 .
C3S C2S C1S 119.74(14) . .
C6S C2S C5S 28.1(7) 2_776 2_776
C1S C2S C5S 119.2(9) 2_776 2_776
C3S C2S C5S 174.0(3) . 2_776
C1S C2S C5S 66.2(3) . 2_776
C7S C3S C2S 123.2(4) 2_776 .
C7S C3S C4S 3.4(4) 2_776 .
C2S C3S C4S 120.1(5) . .
C7S C3S C1S 75.5(5) 2_776 2_776
C2S C3S C1S 47.7(3) . 2_776
C4S C3S C1S 72.4(4) . 2_776
C7S C3S C6S 129.1(9) 2_776 2_776
C2S C3S C6S 6.0(3) . 2_776
C4S C3S C6S 126.0(3) . 2_776
C1S C3S C6S 53.7(3) 2_776 2_776
C7S C4S C8S 158.2(15) 2_776 2_776
C7S C4S C5S 131.0(14) 2_776 .
C8S C4S C5S 63.3(7) 2_776 .
C7S C4S C3S 12(2) 2_776 .
C8S C4S C3S 156.38(15) 2_776 .
C5S C4S C3S 120.2(5) . .
C7S C4S C1S 65.0(14) 2_776 2_776
C8S C4S C1S 123.5(7) 2_776 2_776
C5S C4S C1S 66.2(3) . 2_776
C3S C4S C1S 54.0(5) . 2_776
C8S C5S C6S 156.72(17) 2_776 .
C8S C5S C4S 53.1(3) 2_776 .
C6S C5S C4S 119.73(14) . .
C8S C5S C7S 61.1(6) 2_776 2_776
C6S C5S C7S 111.4(2) . 2_776
C4S C5S C7S 8.4(2) . 2_776
C8S C5S C2S 153.9(3) 2_776 2_776
C6S C5S C2S 6.0(3) . 2_776
C4S C5S C2S 113.8(2) . 2_776
C7S C5S C2S 105.4(3) 2_776 2_776
C8S C5S C1S 112.8(6) 2_776 2_776
C6S C5S C1S 55.3(3) . 2_776
C4S C5S C1S 64.4(3) . 2_776
C7S C5S C1S 56.0(2) 2_776 2_776
C2S C5S C1S 49.39(18) 2_776 2_776
C2S C6S C5S 145.9(6) 2_776 .
C2S C6S C1S 26(3) 2_776 .
C5S C6S C1S 120.1(7) . .
C2S C6S C1S 73.5(18) 2_776 2_776
C5S C6S C1S 72.4(4) . 2_776
C1S C6S C1S 47.6(5) . 2_776
C2S C6S C3S 28.1(8) 2_776 2_776
C5S C6S C3S 174.0(3) . 2_776
C1S C6S C3S 54.0(5) . 2_776
C1S C6S C3S 101.6(3) 2_776 2_776
C4S C7S C3S 164(2) 2_776 2_776
C4S C7S C8S 17.5(12) 2_776 .
C3S C7S C8S 158.09(13) 2_776 .
C4S C7S C1S 104.4(16) 2_776 .
C3S C7S C1S 61.4(8) 2_776 .
C8S C7S C1S 112.1(4) . .
C4S C7S C5S 40.6(15) 2_776 2_776
C3S C7S C5S 125.4(10) 2_776 2_776
C8S C7S C5S 52.2(5) . 2_776
C1S C7S C5S 64.0(3) . 2_776
C4S C8S C5S 63.6(4) 2_776 2_776
C4S C8S C7S 4.3(3) 2_776 .
C5S C8S C7S 66.7(3) 2_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9958(18) 2
Cu1 O1 1.9958(18) .
Cu1 O01 1.9966(17) 2
Cu1 O01 1.9966(17) .
Cu1 O2 2.2644(19) .
Cu1 O2 2.2644(19) 2
O1 C2 1.267(3) .
C1 F1 1.327(3) .
C1 F3 1.331(3) .
C1 F2 1.336(3) .
C1 C2 1.537(4) .
C2 C3 1.383(4) .
C3 C4 1.393(4) .
C4 O2 1.249(3) .
C4 C5 1.536(4) .
C5 F5 1.326(5) .
C5 F4 1.328(4) .
C5 F6 1.334(4) .
Cu2 O4 1.954(5) 2_666
Cu2 O4 1.954(5) .
Cu2 O3 1.9724(18) 2_666
Cu2 O3 1.9724(18) .
Cu2 N3 2.454(6) .
Cu2 N3 2.454(6) 2_666
O3 C7 1.258(5) .
C6 F8 1.325(4) .
C6 F7 1.326(5) .
C6 F9 1.330(4) .
C6 C7 1.542(4) .
C7 C8 1.390(6) .
C8 C9 1.387(5) .
C9 O4 1.255(4) .
C9 C10 1.537(8) .
C10 F11 1.328(6) .
C10 F12 1.334(4) .
C10 F10 1.335(4) .
O01 N1 1.312(4) .
N1 C07 1.338(6) .
N1 C01 1.508(3) .
C01 C03 1.513(5) .
C01 C02 1.531(4) .
C01 C04 1.561(6) .
C04 N2 1.506(4) .
C04 C06 1.525(4) .
C04 C05 1.539(5) .
N2 O02 1.276(6) .
N2 C07 1.363(6) .
C07 C08 1.435(3) .
C08 C010 1.389(5) .
C08 C09 1.411(7) .
C09 N3 1.329(4) .
N3 N4 1.371(6) .
N4 C010 1.347(4) .
N4 C041 1.467(4) .
C041 C042 1.511(6) .
C042 C043 1.523(4) .
C043 C044 1.509(6) .
C1S C2S 1.123(5) 2_776
C1S C1S 1.143(8) 2_776
C1S C2S 1.383(5) .
C1S C6S 1.3887 .
C1S C3S 1.394(9) 2_776
C1S C6S 1.439(9) 2_776
C1S C7S 1.538(4) .
C1S C4S 1.643(7) 2_776
C1S C5S 1.667(4) 2_776
C2S C6S 0.305(5) 2_776
C2S C1S 1.123(5) 2_776
C2S C3S 1.382(3) .
C2S C5S 1.643(7) 2_776
C3S C7S 1.086(4) 2_776
C3S C4S 1.3885 .
C3S C1S 1.394(8) 2_776
C3S C6S 1.643(6) 2_776
C4S C7S 0.312(5) 2_776
C4S C8S 1.235(4) 2_776
C4S C5S 1.384(5) .
C4S C1S 1.643(7) 2_776
C5S C8S 1.381(10) 2_776
C5S C6S 1.382(4) .
C5S C7S 1.605(9) 2_776
C5S C2S 1.643(7) 2_776
C5S C1S 1.667(4) 2_776
C6S C2S 0.304(5) 2_776
C6S C1S 1.439(9) 2_776
C6S C3S 1.643(7) 2_776
C7S C4S 0.312(5) 2_776
C7S C3S 1.086(4) 2_776
C7S C8S 1.5289(13) .
C7S C5S 1.605(9) 2_776
C8S C4S 1.235(4) 2_776
C8S C5S 1.381(9) 2_776
