#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325617.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_4325617
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            'C29 H32 Cu F12 N4 O6'
_chemical_formula_weight         824.13
_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                99.193(4)
_cell_angle_beta                 112.688(4)
_cell_angle_gamma                95.412(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8546(8)
_cell_length_b                   13.4248(10)
_cell_length_c                   13.6547(10)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.36
_cell_volume                     1785.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30191
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.4932
_exptl_absorpt_correction_T_min  0.4092
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             838
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                5998
_reflns_number_total             8807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_22.cif
_cod_data_source_block           phbu240
_cod_database_code               4325617
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 0.0000 0.03860(9) Uani 1 2 d S . .
O1 O 0.12688(12) 0.12542(9) 0.02747(10) 0.0466(3) Uani 1 1 d . . .
C1 C 0.2965(3) 0.24238(18) 0.0235(2) 0.0676(6) Uani 1 1 d . . .
F1 F 0.3753(8) 0.2680(6) 0.1243(6) 0.140(3) Uani 0.50 1 d P . .
F2 F 0.3966(4) 0.2502(4) -0.0222(4) 0.0805(11) Uani 0.50 1 d P . .
F3 F 0.2110(7) 0.3036(4) -0.0249(5) 0.114(2) Uani 0.50 1 d P . .
F1A F 0.3746(7) 0.2543(6) -0.0114(7) 0.167(3) Uani 0.50 1 d P . .
F2A F 0.2159(6) 0.3031(4) -0.0045(7) 0.141(3) Uani 0.50 1 d P . .
F3A F 0.3425(8) 0.2862(5) 0.1275(6) 0.0928(17) Uani 0.50 1 d P . .
C2 C 0.22178(19) 0.13226(15) -0.00275(16) 0.0480(5) Uani 1 1 d . . .
C3 C 0.2640(2) 0.05465(16) -0.05441(18) 0.0575(5) Uani 1 1 d . . .
H3A H 0.3363 0.0711 -0.0740 0.069 Uiso 1 1 calc R . .
C4 C 0.20384(19) -0.04608(15) -0.07830(16) 0.0470(5) Uani 1 1 d . . .
C5 C 0.2549(3) -0.12683(19) -0.1394(2) 0.0702(7) Uani 1 1 d . . .
F4 F 0.2525(6) -0.2110(4) -0.1088(6) 0.132(2) Uani 0.50 1 d P . .
F5 F 0.3897(4) -0.0985(4) -0.1094(5) 0.112(2) Uani 0.50 1 d P . .
F6 F 0.2007(7) -0.1342(6) -0.2378(4) 0.160(3) Uani 0.50 1 d P . .
F4A F 0.2896(6) -0.2009(5) -0.0881(5) 0.115(2) Uani 0.50 1 d P . .
F5A F 0.3441(6) -0.0944(4) -0.1700(5) 0.125(2) Uani 0.50 1 d P . .
F6A F 0.1454(5) -0.1779(5) -0.2323(5) 0.1082(18) Uani 0.50 1 d P . .
O2 O 0.10876(12) -0.08286(9) -0.05738(10) 0.0454(3) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.04657(9) Uani 1 2 d S . .
O3 O 0.65337(12) 0.43770(9) 0.49952(11) 0.0466(3) Uani 1 1 d . . .
C6 C 0.8079(2) 0.36566(18) 0.4434(2) 0.0611(6) Uani 1 1 d . . .
F7 F 0.9005(5) 0.3969(6) 0.5406(5) 0.130(2) Uani 0.50 1 d P . .
F8 F 0.7670(6) 0.2696(4) 0.4279(6) 0.123(3) Uani 0.50 1 d P . .
F9 F 0.8703(5) 0.3695(5) 0.3806(5) 0.0897(15) Uani 0.50 1 d P . .
F7A F 0.9157(5) 0.4223(5) 0.5210(7) 0.135(3) Uani 0.50 1 d P . .
F8A F 0.7837(6) 0.2823(4) 0.4702(6) 0.0993(17) Uani 0.50 1 d P . .
F9A F 0.8354(6) 0.3480(6) 0.3568(5) 0.127(3) Uani 0.50 1 d P . .
C7 C 0.68854(18) 0.42505(13) 0.42169(16) 0.0444(4) Uani 1 1 d . . .
C8 C 0.6340(2) 0.45561(15) 0.32559(17) 0.0537(5) Uani 1 1 d . . .
H8A H 0.6677 0.4371 0.2726 0.064 Uiso 1 1 calc R . .
C9 C 0.5301(2) 0.51336(13) 0.30325(16) 0.0476(5) Uani 1 1 d . . .
C10 C 0.4789(3) 0.54692(18) 0.19417(19) 0.0640(6) Uani 1 1 d . . .
F10 F 0.5343(7) 0.5097(5) 0.1294(5) 0.149(2) Uani 0.50 1 d P . .
F11 F 0.5014(7) 0.6433(4) 0.2048(6) 0.098(2) Uani 0.50 1 d P . .
F12 F 0.3500(6) 0.5153(5) 0.1434(5) 0.122(3) Uani 0.50 1 d P . .
F10A F 0.4904(7) 0.4860(4) 0.1181(4) 0.0937(19) Uani 0.50 1 d P . .
F11A F 0.5427(8) 0.6376(5) 0.2058(6) 0.125(3) Uani 0.50 1 d P . .
F12A F 0.3474(7) 0.5547(6) 0.1558(5) 0.122(2) Uani 0.50 1 d P . .
O4 O 0.47288(13) 0.54421(9) 0.36297(11) 0.0495(3) Uani 1 1 d . . .
O01 O 0.09690(12) -0.01575(10) 0.17998(11) 0.0509(3) Uani 1 1 d . . .
N1 N 0.22335(15) -0.02329(11) 0.23244(12) 0.0444(4) Uani 1 1 d . . .
C01 C 0.2665(2) -0.12426(13) 0.24965(16) 0.0475(5) Uani 1 1 d . . .
C02 C 0.1971(2) -0.20540(15) 0.14507(18) 0.0644(6) Uani 1 1 d . . .
H02A H 0.1007 -0.2196 0.1271 0.097 Uiso 1 1 calc R . .
H02B H 0.2348 -0.2676 0.1547 0.097 Uiso 1 1 calc R . .
H02C H 0.2114 -0.1808 0.0866 0.097 Uiso 1 1 calc R . .
C03 C 0.2242(2) -0.15242(17) 0.33741(19) 0.0664(6) Uani 1 1 d . . .
H03A H 0.1262 -0.1704 0.3080 0.100 Uiso 1 1 calc R . .
H03B H 0.2547 -0.0945 0.3984 0.100 Uiso 1 1 calc R . .
H03C H 0.2646 -0.2104 0.3615 0.100 Uiso 1 1 calc R . .
C04 C 0.4225(2) -0.09295(14) 0.28887(16) 0.0474(5) Uani 1 1 d . . .
C05 C 0.4715(2) -0.10112(16) 0.19811(18) 0.0613(6) Uani 1 1 d . . .
H05A H 0.5692 -0.0810 0.2290 0.092 Uiso 1 1 calc R . .
H05B H 0.4298 -0.0563 0.1504 0.092 Uiso 1 1 calc R . .
H05C H 0.4467 -0.1713 0.1570 0.092 Uiso 1 1 calc R . .
C06 C 0.5084(2) -0.14352(16) 0.37808(17) 0.0614(6) Uani 1 1 d . . .
H06A H 0.6036 -0.1203 0.3968 0.092 Uiso 1 1 calc R . .
H06B H 0.4870 -0.2173 0.3525 0.092 Uiso 1 1 calc R . .
H06C H 0.4891 -0.1251 0.4417 0.092 Uiso 1 1 calc R . .
N2 N 0.43976(15) 0.01875(12) 0.33432(13) 0.0448(4) Uani 1 1 d . . .
O02 O 0.55608(13) 0.07334(11) 0.39354(12) 0.0568(4) Uani 1 1 d . . .
C07 C 0.32299(17) 0.05537(13) 0.29289(15) 0.0404(4) Uani 1 1 d . . .
C08 C 0.30998(17) 0.16212(13) 0.31401(14) 0.0401(4) Uani 1 1 d . . .
C09 C 0.40862(18) 0.24548(13) 0.38121(15) 0.0428(4) Uani 1 1 d . . .
H09A H 0.4998 0.2412 0.4210 0.051 Uiso 1 1 calc R . .
N3 N 0.35835(15) 0.33229(11) 0.38245(13) 0.0455(4) Uani 1 1 d . A .
N4 N 0.22543(16) 0.30410(12) 0.31370(13) 0.0486(4) Uani 1 1 d . . .
C041 C 0.1328(8) 0.3732(6) 0.2925(5) 0.0500(18) Uani 0.50 1 d PD A 1
H04A H 0.1759 0.4383 0.3450 0.060 Uiso 0.50 1 calc PR A 1
H04B H 0.0540 0.3460 0.3045 0.060 Uiso 0.50 1 calc PR A 1
C042 C 0.0858(10) 0.3933(8) 0.1841(8) 0.150(4) Uani 0.50 1 d PD A 1
H04C H 0.0622 0.3292 0.1300 0.180 Uiso 0.50 1 calc PR A 1
H04D H 0.1566 0.4388 0.1770 0.180 Uiso 0.50 1 calc PR A 1
C043 C -0.0473(9) 0.4475(6) 0.1662(9) 0.112(3) Uani 0.50 1 d PD A 1
H04E H -0.1215 0.4188 0.0949 0.135 Uiso 0.50 1 calc PR A 1
H04V H -0.0796 0.4436 0.2235 0.135 Uiso 0.50 1 calc PR A 1
C044 C 0.0103(10) 0.5441(6) 0.1733(9) 0.164(4) Uani 0.50 1 d PD A 1
H04F H -0.0496 0.5913 0.1802 0.246 Uiso 0.50 1 calc PR A 1
H04G H 0.0257 0.5471 0.1083 0.246 Uiso 0.50 1 calc PR A 1
H04H H 0.0961 0.5628 0.2364 0.246 Uiso 0.50 1 calc PR A 1
C41 C 0.1407(11) 0.3902(8) 0.2939(9) 0.089(4) Uani 0.50 1 d PD A 2
H41A H 0.0838 0.3892 0.3348 0.107 Uiso 0.50 1 calc PR A 2
H41B H 0.2014 0.4565 0.3205 0.107 Uiso 0.50 1 calc PR A 2
C42 C 0.0534(8) 0.3785(5) 0.1769(8) 0.085(3) Uani 0.50 1 d PD A 2
H42A H -0.0229 0.3222 0.1539 0.102 Uiso 0.50 1 calc PR A 2
H42B H 0.1055 0.3630 0.1333 0.102 Uiso 0.50 1 calc PR A 2
C43 C 0.0003(10) 0.4811(7) 0.1607(10) 0.148(4) Uani 0.50 1 d PD A 2
H43A H 0.0316 0.5287 0.2311 0.178 Uiso 0.50 1 calc PR A 2
H43B H 0.0360 0.5125 0.1148 0.178 Uiso 0.50 1 calc PR A 2
C44 C -0.1351(8) 0.4630(6) 0.1137(11) 0.219(7) Uani 0.50 1 d PD A 2
H44A H -0.1685 0.5274 0.1161 0.328 Uiso 0.50 1 calc PR A 2
H44B H -0.1697 0.4211 0.1522 0.328 Uiso 0.50 1 calc PR A 2
H44C H -0.1654 0.4273 0.0386 0.328 Uiso 0.50 1 calc PR A 2
C010 C 0.19337(15) 0.20438(12) 0.27162(13) 0.0490(5) Uani 1 1 d . A .
H01A H 0.1074 0.1687 0.2221 0.059 Uiso 1 1 calc R . .
C1S C 0.91213(15) 0.94325(12) 0.44259(13) 0.0679(14) Uani 0.50 1 d PRD . .
C2S C 0.90854(15) 0.88963(12) 0.52079(13) 0.0641(13) Uani 0.50 1 d PR . .
H2SA H 0.9288 0.9260 0.5932 0.077 Uiso 0.50 1 d PR . .
C3S C 0.87554(15) 0.78340(12) 0.49414(13) 0.0860(19) Uani 0.50 1 d PR . .
H3SA H 0.8731 0.7464 0.5481 0.103 Uiso 0.50 1 d PR . .
C4S C 0.84613(15) 0.73078(12) 0.38930(13) 0.099(3) Uani 0.50 1 d PR . .
H4SA H 0.8233 0.6574 0.3709 0.119 Uiso 0.50 1 d PR . .
C5S C 0.84972(15) 0.78439(12) 0.31111(13) 0.107(3) Uani 0.50 1 d PR . .
H5SA H 0.8294 0.7480 0.2387 0.129 Uiso 0.50 1 d PR . .
C6S C 0.88273(15) 0.89063(12) 0.33775(13) 0.112(3) Uani 0.50 1 d PR . .
H6SA H 0.8852 0.9277 0.2838 0.134 Uiso 0.50 1 d PR . .
C7S C 0.95347(15) 1.06002(12) 0.47729(13) 0.0969(18) Uani 0.50 1 d PRD . .
H7SA H 0.9094 1.0868 0.5221 0.116 Uiso 0.50 1 d PR . .
H7SB H 0.9255 1.0896 0.4142 0.116 Uiso 0.50 1 d PR . .
C8S C 1.09976(15) 1.08718(12) 0.53732(13) 0.47(2) Uani 0.50 1 d PRD . .
H8SA H 1.1454 1.0455 0.5033 0.565 Uiso 0.50 1 d PR . .
H8SB H 1.1263 1.0787 0.6108 0.565 Uiso 0.50 1 d PR . .
C9S C 1.13399(15) 1.20507(12) 0.53420(13) 0.208(7) Uani 0.50 1 d PRD . .
H9SA H 1.0596 1.2263 0.4806 0.249 Uiso 0.50 1 d PR . .
H9SB H 1.2140 1.2187 0.5210 0.249 Uiso 0.50 1 d PR . .
C10S C 1.15511(15) 1.25247(12) 0.64216(13) 0.187(6) Uani 0.50 1 d PRD . .
H10A H 1.1771 1.3254 0.6525 0.281 Uiso 0.50 1 d PR . .
H10B H 1.0740 1.2357 0.6531 0.281 Uiso 0.50 1 d PR . .
H10C H 1.2283 1.2281 0.6934 0.281 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 180.0 . 2
O1 Cu1 O2 90.90(5) . .
O1 Cu1 O2 89.10(5) 2 .
O1 Cu1 O2 89.10(5) . 2
O1 Cu1 O2 90.91(5) 2 2
O2 Cu1 O2 180.0 . 2
O1 Cu1 O01 92.91(5) . .
O1 Cu1 O01 87.09(5) 2 .
O2 Cu1 O01 98.81(5) . .
O2 Cu1 O01 81.19(5) 2 .
O1 Cu1 O01 87.09(5) . 2
O1 Cu1 O01 92.91(5) 2 2
O2 Cu1 O01 81.19(5) . 2
O2 Cu1 O01 98.81(5) 2 2
O01 Cu1 O01 180.0 . 2
C2 O1 Cu1 125.42(12) . .
F1A C1 F2A 108.4(6) . .
F1A C1 F1 98.7(6) . .
F2A C1 F1 112.1(6) . .
F1A C1 F3A 112.8(5) . .
F2A C1 F3A 93.0(5) . .
F1 C1 F3A 20.4(6) . .
F1A C1 F3 100.1(6) . .
F2A C1 F3 10.8(6) . .
F1 C1 F3 121.1(5) . .
F3A C1 F3 102.8(5) . .
F1A C1 F2 3.9(6) . .
F2A C1 F2 111.6(4) . .
F1 C1 F2 99.3(5) . .
F3A C1 F2 114.3(4) . .
F3 C1 F2 103.0(4) . .
F1A C1 C2 115.9(4) . .
F2A C1 C2 111.5(3) . .
F1 C1 C2 109.5(4) . .
F3A C1 C2 112.8(4) . .
F3 C1 C2 110.8(3) . .
F2 C1 C2 112.2(3) . .
O1 C2 C3 127.98(18) . .
O1 C2 C1 113.11(18) . .
C3 C2 C1 118.91(19) . .
C4 C3 C2 122.15(19) . .
O2 C4 C3 128.22(18) . .
O2 C4 C5 113.42(18) . .
C3 C4 C5 118.36(19) . .
F6 C5 F5A 72.1(4) . .
F6 C5 F4 114.8(5) . .
F5A C5 F4 122.3(5) . .
F6 C5 F4A 127.1(5) . .
F5A C5 F4A 111.4(5) . .
F4 C5 F4A 17.2(5) . .
F6 C5 F5 106.7(5) . .
F5A C5 F5 35.3(4) . .
F4 C5 F5 100.9(4) . .
F4A C5 F5 85.1(4) . .
F6 C5 F6A 36.7(5) . .
F5A C5 F6A 106.1(4) . .
F4 C5 F6A 85.3(4) . .
F4A C5 F6A 101.6(4) . .
F5 C5 F6A 136.7(4) . .
F6 C5 C4 111.8(3) . .
F5A C5 C4 116.9(3) . .
F4 C5 C4 112.4(4) . .
F4A C5 C4 112.0(4) . .
F5 C5 C4 109.4(3) . .
F6A C5 C4 107.4(3) . .
F5A F5 C5 66.0(6) . .
F6A F6 C5 81.8(8) . .
F6A F6 F5A 132.0(10) . .
C5 F6 F5A 55.2(3) . .
F5 F5A C5 78.7(7) . .
F5 F5A F6 130.2(8) . .
C5 F5A F6 52.8(3) . .
F6 F6A C5 61.5(6) . .
C4 O2 Cu1 124.33(12) . .
O3 Cu2 O3 180.0 2_666 .
O3 Cu2 O4 87.91(5) 2_666 .
O3 Cu2 O4 92.09(5) . .
O3 Cu2 O4 92.09(5) 2_666 2_666
O3 Cu2 O4 87.91(5) . 2_666
O4 Cu2 O4 180.0 . 2_666
C7 O3 Cu2 124.76(12) . .
F8A C6 F8 23.9(5) . .
F8A C6 F9 120.0(5) . .
F8 C6 F9 102.9(5) . .
F8A C6 F7 87.4(5) . .
F8 C6 F7 108.7(5) . .
F9 C6 F7 105.2(4) . .
F8A C6 F7A 109.2(5) . .
F8 C6 F7A 128.2(5) . .
F9 C6 F7A 87.4(5) . .
F7 C6 F7A 23.1(6) . .
F8A C6 F9A 110.3(5) . .
F8 C6 F9A 89.3(5) . .
F9 C6 F9A 19.0(4) . .
F7 C6 F9A 122.9(4) . .
F7A C6 F9A 106.4(5) . .
F8A C6 C7 111.8(3) . .
F8 C6 C7 111.0(3) . .
F9 C6 C7 115.9(3) . .
F7 C6 C7 112.4(3) . .
F7A C6 C7 109.1(4) . .
F9A C6 C7 109.9(3) . .
F7A F7 C6 79.7(12) . .
F7A F7 F8A 122.9(13) . .
C6 F7 F8A 45.8(3) . .
F8A F8 C6 76.8(11) . .
F7 F7A C6 77.3(10) . .
F8 F8A C6 79.4(12) . .
F8 F8A F7 121.2(15) . .
C6 F8A F7 46.8(3) . .
O3 C7 C8 128.30(17) . .
O3 C7 C6 112.01(18) . .
C8 C7 C6 119.69(18) . .
C7 C8 C9 122.29(18) . .
O4 C9 C8 127.75(19) . .
O4 C9 C10 113.95(18) . .
C8 C9 C10 118.29(19) . .
F11 C10 F10A 121.8(5) . .
F11 C10 F12 108.3(5) . .
F10A C10 F12 86.5(4) . .
F11 C10 F11A 20.5(7) . .
F10A C10 F11A 109.2(5) . .
F12 C10 F11A 126.3(5) . .
F11 C10 F10 105.5(5) . .
F10A C10 F10 22.3(5) . .
F12 C10 F10 106.9(5) . .
F11A C10 F10 89.4(5) . .
F11 C10 F12A 86.0(5) . .
F10A C10 F12A 104.6(4) . .
F12 C10 F12A 23.4(5) . .
F11A C10 F12A 105.4(5) . .
F10 C10 F12A 121.3(4) . .
F11 C10 C9 112.9(4) . .
F10A C10 C9 113.9(3) . .
F12 C10 C9 109.3(4) . .
F11A C10 C9 109.7(4) . .
F10 C10 C9 113.6(3) . .
F12A C10 C9 113.5(3) . .
F10A F10 C10 74.0(13) . .
C10 F11 F12A 48.6(3) . .
F12A F12 C10 83.4(12) . .
F12A F12 F10A 118.6(15) . .
C10 F12 F10A 46.3(3) . .
F10 F10A C10 83.6(12) . .
F10 F10A F12 126.3(14) . .
C10 F10A F12 47.2(3) . .
F12 F12A C10 73.2(12) . .
F12 F12A F11 116.5(14) . .
C10 F12A F11 45.4(3) . .
C9 O4 Cu2 123.53(12) . .
N1 O01 Cu1 124.94(11) . .
O01 N1 C07 125.04(15) . .
O01 N1 C01 121.94(14) . .
C07 N1 C01 111.90(14) . .
N1 C01 C02 110.48(15) . .
N1 C01 C03 106.11(16) . .
C02 C01 C03 110.42(18) . .
N1 C01 C04 99.80(14) . .
C02 C01 C04 115.47(17) . .
C03 C01 C04 113.64(17) . .
N2 C04 C05 106.31(16) . .
N2 C04 C06 109.06(16) . .
C05 C04 C06 110.57(17) . .
N2 C04 C01 100.41(14) . .
C05 C04 C01 114.44(17) . .
C06 C04 C01 115.07(17) . .
O02 N2 C07 125.23(15) . .
O02 N2 C04 122.28(15) . .
C07 N2 C04 111.85(15) . .
N1 C07 N2 108.52(15) . .
N1 C07 C08 126.64(15) . .
N2 C07 C08 124.82(16) . .
C09 C08 C010 104.02(15) . .
C09 C08 C07 128.70(16) . .
C010 C08 C07 127.28(16) . .
N3 C09 C08 111.81(16) . .
C09 N3 N4 104.63(14) . .
C010 N4 N3 111.93(13) . .
C010 N4 C041 124.6(3) . .
N3 N4 C041 123.5(3) . .
C010 N4 C41 131.2(4) . .
N3 N4 C41 116.8(4) . .
C041 N4 C41 7.5(7) . .
N4 C041 C042 115.0(7) . .
C041 C042 C043 106.6(8) . .
C044 C043 C042 97.8(8) . .
C42 C41 N4 111.5(7) . .
C41 C42 C43 107.9(8) . .
C44 C43 C42 109.5(9) . .
N4 C010 C08 107.61(14) . .
C8S C1S C6S 103.7(3) 2_776 .
C8S C1S C2S 17.6(3) 2_776 .
C6S C1S C2S 120.0 . .
C8S C1S C7S 78.7(3) 2_776 2_776
C6S C1S C7S 114.85(12) . 2_776
C2S C1S C7S 67.03(13) . 2_776
C8S C1S C7S 133.9(3) 2_776 .
C6S C1S C7S 122.1 . .
C2S C1S C7S 117.8 . .
C7S C1S C7S 85.79(12) 2_776 .
C8S C2S C9S 92.3(2) 2_776 2_776
C8S C2S C3S 109.7(2) 2_776 .
C9S C2S C3S 17.54(14) 2_776 .
C8S C2S C1S 11.1(2) 2_776 .
C9S C2S C1S 102.86(14) 2_776 .
C3S C2S C1S 120.0 . .
C8S C2S C7S 65.9(2) 2_776 2_776
C9S C2S C7S 114.0(2) 2_776 2_776
C3S C2S C7S 118.01(11) . 2_776
C1S C2S C7S 58.53(11) . 2_776
C9S C3S C2S 70.0(4) 2_776 .
C9S C3S C4S 51.5(4) 2_776 .
C2S C3S C4S 120.0 . .
C9S C3S C10S 38.1(3) 2_776 2_776
C2S C3S C10S 106.03(10) . 2_776
C4S C3S C10S 13.98(10) . 2_776
C9S C3S C8S 44.4(4) 2_776 2_776
C2S C3S C8S 26.03(10) . 2_776
C4S C3S C8S 94.04(10) . 2_776
C10S C3S C8S 80.06(13) 2_776 2_776
C10S C4S C9S 109.3(4) 2_776 2_776
C10S C4S C5S 5.3(3) 2_776 .
C9S C4S C5S 104.34(16) 2_776 .
C10S C4S C3S 125.1(3) 2_776 .
C9S C4S C3S 16.21(15) 2_776 .
C5S C4S C3S 120.0 . .
C10S C5S C4S 3.1(2) 2_776 .
C10S C5S C6S 122.9(2) 2_776 .
C4S C5S C6S 120.0 . .
C10S C5S C9S 37.01(14) 2_776 2_776
C4S C5S C9S 34.13(9) . 2_776
C6S C5S C9S 85.96(9) . 2_776
C1S C6S C5S 120.0 . .
C1S C6S C8S 19.62(11) . 2_776
C5S C6S C8S 100.51(11) . 2_776
C1S C6S C10S 98.41(9) . 2_776
C5S C6S C10S 21.58(9) . 2_776
C8S C6S C10S 78.93(13) 2_776 2_776
C8S C7S C1S 22.11(13) . 2_776
C8S C7S C1S 109.9 . .
C1S C7S C1S 94.21(12) 2_776 .
C8S C7S C2S 33.26(11) . 2_776
C1S C7S C2S 54.45(11) 2_776 2_776
C1S C7S C2S 118.71(11) . 2_776
C8S C7S C8S 108.60(8) . 2_776
C1S C7S C8S 90.10(15) 2_776 2_776
C1S C7S C8S 11.83(9) . 2_776
C2S C7S C8S 124.31(17) 2_776 2_776
C8S C7S C7S 65.95(9) . 2_776
C1S C7S C7S 48.66(9) 2_776 2_776
C1S C7S C7S 45.55(9) . 2_776
C2S C7S C7S 86.88(13) 2_776 2_776
C8S C7S C7S 42.64(6) 2_776 2_776
C1S C8S C2S 151.3(5) 2_776 2_776
C1S C8S C7S 79.1(3) 2_776 .
C2S C8S C7S 80.8(2) 2_776 .
C1S C8S C9S 151.5(3) 2_776 .
C2S C8S C9S 54.6(2) 2_776 .
C7S C8S C9S 104.6 . .
C1S C8S C6S 56.7(3) 2_776 2_776
C2S C8S C6S 149.0(3) 2_776 2_776
C7S C8S C6S 102.63(11) . 2_776
C9S C8S C6S 95.32(11) . 2_776
C1S C8S C3S 160.1(4) 2_776 2_776
C2S C8S C3S 44.26(15) 2_776 2_776
C7S C8S C3S 98.72(9) . 2_776
C9S C8S C3S 10.55(9) . 2_776
C6S C8S C3S 105.33(16) 2_776 2_776
C1S C8S C7S 34.3(2) 2_776 2_776
C2S C8S C7S 118.9(3) 2_776 2_776
C7S C8S C7S 71.40(9) . 2_776
C9S C8S C7S 173.33(9) . 2_776
C6S C8S C7S 90.80(15) 2_776 2_776
C3S C8S C7S 162.80(18) 2_776 2_776
C3S C9S C4S 112.2(5) 2_776 2_776
C3S C9S C2S 92.4(4) 2_776 2_776
C4S C9S C2S 151.5(3) 2_776 2_776
C3S C9S C10S 131.5(4) 2_776 .
C4S C9S C10S 19.77(16) 2_776 .
C2S C9S C10S 132.47(14) 2_776 .
C3S C9S C8S 125.1(4) 2_776 .
C4S C9S C8S 119.64(16) 2_776 .
C2S C9S C8S 33.02(14) 2_776 .
C10S C9S C8S 100.0 . .
C3S C9S C5S 151.5(5) 2_776 2_776
C4S C9S C5S 41.53(11) 2_776 2_776
C2S C9S C5S 110.9(2) 2_776 2_776
C10S C9S C5S 21.78(9) . 2_776
C8S C9S C5S 78.22(9) . 2_776
C4S C10S C5S 171.6(6) 2_776 2_776
C4S C10S C9S 51.0(3) 2_776 .
C5S C10S C9S 121.2(2) 2_776 .
C4S C10S C3S 41.0(3) 2_776 2_776
C5S C10S C3S 131.0(3) 2_776 2_776
C9S C10S C3S 10.42(10) . 2_776
C4S C10S C6S 136.5(4) 2_776 2_776
C5S C10S C6S 35.47(14) 2_776 2_776
C9S C10S C6S 85.76(9) . 2_776
C3S C10S C6S 95.55(14) 2_776 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 1.9583(12) .
Cu1 O1 1.9583(12) 2
Cu1 O2 1.9819(13) .
Cu1 O2 1.9819(13) 2
Cu1 O01 2.3248(13) .
Cu1 O01 2.3248(13) 2
O1 C2 1.250(2) .
C1 F1A 1.132(7) .
C1 F2A 1.246(6) .
C1 F1 1.277(7) .
C1 F3A 1.320(7) .
C1 F3 1.348(6) .
C1 F2 1.449(6) .
C1 C2 1.534(3) .
C2 C3 1.377(3) .
C3 C4 1.375(3) .
C4 O2 1.252(2) .
C4 C5 1.536(3) .
C5 F6 1.224(6) .
C5 F5A 1.262(6) .
C5 F4 1.267(6) .
C5 F4A 1.308(6) .
C5 F5 1.355(5) .
C5 F6A 1.378(5) .
F5 F5A 0.799(8) .
F6 F6A 0.832(10) .
F6 F5A 1.462(8) .
Cu2 O3 1.9340(12) 2_666
Cu2 O3 1.9340(12) .
Cu2 O4 1.9756(13) .
Cu2 O4 1.9756(13) 2_666
O3 C7 1.254(2) .
C6 F8A 1.267(6) .
C6 F8 1.279(6) .
C6 F9 1.286(6) .
C6 F7 1.289(5) .
C6 F7A 1.300(6) .
C6 F9A 1.319(7) .
C6 C7 1.541(3) .
F7 F7A 0.518(14) .
F7 F8A 1.765(8) .
F8 F8A 0.526(12) .
C7 C8 1.364(3) .
C8 C9 1.393(3) .
C9 O4 1.246(2) .
C9 C10 1.534(3) .
C10 F11 1.269(6) .
C10 F10A 1.269(6) .
C10 F12 1.289(6) .
C10 F11A 1.297(7) .
C10 F10 1.312(7) .
C10 F12A 1.338(7) .
F10 F10A 0.501(11) .
F11 F12A 1.779(10) .
F12 F12A 0.535(11) .
F12 F10A 1.753(10) .
O01 N1 1.3031(18) .
N1 C07 1.336(2) .
N1 C01 1.500(2) .
C01 C02 1.520(3) .
C01 C03 1.526(3) .
C01 C04 1.557(3) .
C04 N2 1.493(2) .
C04 C05 1.519(3) .
C04 C06 1.524(3) .
N2 O02 1.2781(19) .
N2 C07 1.350(2) .
C07 C08 1.447(2) .
C08 C09 1.389(2) .
C08 C010 1.391(2) .
C09 N3 1.333(2) .
N3 N4 1.358(2) .
N4 C010 1.325(2) .
N4 C041 1.412(9) .
N4 C41 1.537(10) .
C041 C042 1.447(10) .
C042 C043 1.631(11) .
C043 C044 1.358(10) .
C41 C42 1.482(11) .
C42 C43 1.557(9) .
C43 C44 1.337(11) .
C1S C8S 0.558(3) 2_776
C1S C6S 1.3900 .
C1S C2S 1.3901 .
C1S C7S 1.457(3) 2_776
C1S C7S 1.5327 .
C2S C8S 0.874(3) 2_776
C2S C9S 1.308(3) 2_776
C2S C3S 1.3899 .
C2S C7S 1.573(3) 2_776
C3S C9S 0.419(3) 2_776
C3S C4S 1.3900 .
C3S C10S 1.736(3) 2_776
C3S C8S 1.875(3) 2_776
C4S C10S 0.512(3) 2_776
C4S C9S 1.176(3) 2_776
C4S C5S 1.3899 .
C5S C10S 0.881(3) 2_776
C5S C6S 1.3900 .
C5S C9S 2.031(3) 2_776
C6S C8S 1.616(3) 2_776
C6S C10S 2.010(3) 2_776
C7S C8S 1.4552 .
C7S C1S 1.457(3) 2_776
C7S C2S 1.573(3) 2_776
C7S C8S 1.962(3) 2_776
C7S C7S 2.036(3) 2_776
C8S C1S 0.558(3) 2_776
C8S C2S 0.874(3) 2_776
C8S C9S 1.6023 .
C8S C6S 1.616(3) 2_776
C8S C3S 1.875(3) 2_776
C8S C7S 1.962(3) 2_776
C9S C3S 0.419(3) 2_776
C9S C4S 1.176(3) 2_776
C9S C2S 1.308(3) 2_776
C9S C10S 1.4292 .
C9S C5S 2.031(3) 2_776
C10S C4S 0.512(3) 2_776
C10S C5S 0.881(3) 2_776
C10S C3S 1.736(3) 2_776
C10S C6S 2.010(3) 2_776
