#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325662.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_4325662
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            'C28.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         817.11
_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                98.788(6)
_cell_angle_beta                 106.123(6)
_cell_angle_gamma                101.592(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4659(9)
_cell_length_b                   13.0407(11)
_cell_length_c                   13.4625(11)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.20
_cell_volume                     1686.1(3)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18420
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.7765
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                5657
_reflns_number_total             8134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_67.cif
_cod_data_source_block           124krez120
_cod_original_cell_volume        1686.1(2)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325662
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_group
Cu1 Cu 0.5000 0.5000 0.5000 0.02220(10) Uani 1 2 d S .
O1 O 0.33981(16) 0.36361(14) 0.46008(12) 0.0386(4) Uani 1 1 d . .
C1 C 0.1536(3) 0.2357(2) 0.4673(2) 0.0389(6) Uani 1 1 d . .
F1 F 0.2304(14) 0.1586(7) 0.4962(9) 0.0599(18) Uani 0.50 1 d P .
F2 F 0.0804(19) 0.2005(14) 0.3612(11) 0.065(3) Uani 0.50 1 d P .
F3 F 0.043(3) 0.2170(17) 0.502(2) 0.048(4) Uani 0.50 1 d P .
F1A F 0.2320(14) 0.1862(7) 0.5010(12) 0.085(3) Uani 0.50 1 d P .
F2A F 0.109(2) 0.2008(13) 0.3663(11) 0.086(5) Uani 0.50 1 d P .
F3A F 0.064(3) 0.2219(17) 0.516(2) 0.041(3) Uani 0.50 1 d P .
C2 C 0.2381(2) 0.35152(19) 0.49359(16) 0.0307(5) Uani 1 1 d . .
C3 C 0.1955(2) 0.42964(18) 0.54924(17) 0.0308(5) Uani 1 1 d . .
H3A H 0.1185 0.4080 0.5724 0.037 Uiso 1 1 calc R .
C4 C 0.2615(2) 0.53843(19) 0.57229(17) 0.0311(5) Uani 1 1 d . .
C5 C 0.2087(3) 0.6169(2) 0.6357(2) 0.0405(6) Uani 1 1 d . .
F4 F 0.1876(17) 0.6885(15) 0.5753(12) 0.0472(19) Uani 0.50 1 d P .
F5 F 0.316(2) 0.6623(14) 0.7243(15) 0.048(2) Uani 0.50 1 d P .
F6 F 0.089(3) 0.5693(17) 0.653(2) 0.050(2) Uani 0.50 1 d P .
F4A F 0.1673(18) 0.6963(15) 0.5931(14) 0.053(2) Uani 0.50 1 d P .
F5A F 0.295(2) 0.6730(16) 0.7293(16) 0.061(4) Uani 0.50 1 d P .
F6A F 0.109(3) 0.5766(19) 0.666(2) 0.072(6) Uani 0.50 1 d P .
O2 O 0.36152(15) 0.58324(13) 0.54694(13) 0.0377(4) Uani 1 1 d . .
Cu2 Cu 0.0000 0.0000 0.0000 0.02641(11) Uani 1 2 d S .
O3 O 0.00508(16) 0.05772(11) -0.12625(11) 0.0301(3) Uani 1 1 d . .
C6 C 0.0433(4) 0.0751(2) -0.2861(2) 0.0456(7) Uani 1 1 d . .
F7 F -0.0995(6) 0.0624(5) -0.3314(5) 0.0368(12) Uani 0.50 1 d P .
F7A F 0.0930(13) 0.0343(10) -0.3570(9) 0.082(3) Uani 0.50 1 d P .
F9 F -0.0800(12) 0.0672(10) -0.3276(9) 0.134(4) Uani 0.50 1 d P .
F9A F 0.0735(11) 0.0197(9) -0.3627(7) 0.0413(19) Uani 0.50 1 d P .
F8 F 0.0921(7) 0.1813(6) -0.2653(6) 0.0423(14) Uani 0.50 1 d P .
F8A F 0.1112(12) 0.1722(8) -0.2634(8) 0.137(4) Uani 0.50 1 d P .
C7 C 0.0721(2) 0.03131(17) -0.18518(18) 0.0325(5) Uani 1 1 d . .
C8 C 0.1677(3) -0.02994(18) -0.16820(18) 0.0369(6) Uani 1 1 d . .
H8A H 0.2106 -0.0447 -0.2204 0.044 Uiso 1 1 calc R .
C9 C 0.2020(2) -0.06982(16) -0.07794(17) 0.0284(5) Uani 1 1 d . .
C10 C 0.3100(3) -0.1343(2) -0.0625(2) 0.0362(6) Uani 1 1 d . .
F10 F 0.258(3) -0.2256(15) -0.068(2) 0.046(3) Uani 0.50 1 d P .
F11 F 0.3767(13) -0.1288(12) -0.1292(14) 0.038(3) Uani 0.50 1 d P .
F12 F 0.4179(13) -0.0965(12) 0.0432(12) 0.0439(17) Uani 0.50 1 d P .
F10A F 0.3876(14) -0.1028(14) 0.0240(12) 0.058(3) Uani 0.50 1 d P .
F11A F 0.247(3) -0.2476(16) -0.075(2) 0.043(2) Uani 0.50 1 d P .
F12A F 0.3792(17) -0.1318(15) -0.1367(16) 0.061(4) Uani 0.50 1 d P .
O4 O 0.15230(15) -0.06312(11) -0.00280(11) 0.0281(3) Uani 1 1 d . .
O01 O 0.45867(14) 0.51565(11) 0.34858(11) 0.0270(3) Uani 1 1 d . .
N1 N 0.34396(17) 0.53356(13) 0.29341(13) 0.0243(4) Uani 1 1 d . .
C01 C 0.3363(2) 0.64443(16) 0.27756(17) 0.0285(5) Uani 1 1 d . .
C02 C 0.4195(3) 0.66811(19) 0.2026(2) 0.0434(6) Uani 1 1 d . .
H02A H 0.3774 0.6152 0.1351 0.065 Uiso 1 1 calc R .
H02B H 0.5141 0.6641 0.2348 0.065 Uiso 1 1 calc R .
H02C H 0.4203 0.7402 0.1900 0.065 Uiso 1 1 calc R .
C03 C 0.3995(2) 0.72677(16) 0.38207(18) 0.0328(5) Uani 1 1 d . .
H03A H 0.4992 0.7355 0.4070 0.049 Uiso 1 1 calc R .
H03B H 0.3596 0.7022 0.4347 0.049 Uiso 1 1 calc R .
H03C H 0.3805 0.7957 0.3719 0.049 Uiso 1 1 calc R .
C04 C 0.1795(2) 0.62435(16) 0.22666(16) 0.0286(5) Uani 1 1 d . .
C05 C 0.1031(2) 0.63833(18) 0.30753(18) 0.0340(5) Uani 1 1 d . .
H05A H 0.0042 0.6229 0.2703 0.051 Uiso 1 1 calc R .
H05B H 0.1363 0.7123 0.3495 0.051 Uiso 1 1 calc R .
H05C H 0.1199 0.5887 0.3547 0.051 Uiso 1 1 calc R .
C06 C 0.1340(3) 0.68464(19) 0.14049(19) 0.0431(6) Uani 1 1 d . .
H06A H 0.0333 0.6663 0.1133 0.065 Uiso 1 1 calc R .
H06B H 0.1701 0.6644 0.0826 0.065 Uiso 1 1 calc R .
H06C H 0.1693 0.7621 0.1701 0.065 Uiso 1 1 calc R .
N2 N 0.14019(19) 0.50623(14) 0.17877(14) 0.0300(4) Uani 1 1 d . .
O02 O 0.02248(18) 0.45753(13) 0.11215(13) 0.0418(4) Uani 1 1 d . .
C07 C 0.2371(2) 0.45793(16) 0.22537(16) 0.0253(5) Uani 1 1 d . .
C08 C 0.2262(2) 0.34456(16) 0.20021(16) 0.0246(4) Uani 1 1 d . .
C09 C 0.1155(2) 0.26312(16) 0.12767(16) 0.0270(5) Uani 1 1 d . .
H09A H 0.0322 0.2748 0.0865 0.032 Uiso 1 1 calc R .
N3 N 0.14308(18) 0.16770(13) 0.12444(14) 0.0273(4) Uani 1 1 d . .
N4 N 0.27193(18) 0.18802(13) 0.19580(13) 0.0245(4) Uani 1 1 d . .
C041 C 0.3352(2) 0.09826(16) 0.21093(17) 0.0307(5) Uani 1 1 d . .
H04A H 0.3706 0.0802 0.1513 0.037 Uiso 1 1 calc R .
H04B H 0.2632 0.0347 0.2083 0.037 Uiso 1 1 calc R .
C042 C 0.4505(2) 0.12022(17) 0.31308(17) 0.0300(5) Uani 1 1 d . .
H04C H 0.4166 0.1389 0.3734 0.036 Uiso 1 1 calc R .
H04D H 0.5247 0.1821 0.3157 0.036 Uiso 1 1 calc R .
C043 C 0.5073(2) 0.02246(18) 0.32280(18) 0.0348(5) Uani 1 1 d . .
H04E H 0.4336 -0.0376 0.3244 0.042 Uiso 1 1 calc R .
H04F H 0.5333 0.0008 0.2589 0.042 Uiso 1 1 calc R .
C044 C 0.6312(3) 0.0400(2) 0.4203(2) 0.0472(7) Uani 1 1 d . .
H04G H 0.6568 -0.0278 0.4245 0.071 Uiso 1 1 calc R .
H04H H 0.6083 0.0658 0.4839 0.071 Uiso 1 1 calc R .
H04I H 0.7084 0.0935 0.4155 0.071 Uiso 1 1 calc R .
C010 C 0.3246(2) 0.29177(16) 0.24128(16) 0.0252(4) Uani 1 1 d . .
H01A H 0.4128 0.3237 0.2922 0.030 Uiso 1 1 calc R .
C1S C 0.5927(7) 0.6277(6) 0.0188(5) 0.0361(14) Uani 0.50 1 d P 1
C2S C 0.4590(10) 0.5732(8) -0.0466(7) 0.040(2) Uani 0.50 1 d P 1
H2SA H 0.4512 0.6375 -0.0700 0.048 Uiso 0.50 1 calc PR 1
C3S C 0.4003(7) 0.4732(6) -0.0493(5) 0.0375(13) Uani 0.50 1 d P 1
C4S C 0.4799(9) 0.4145(6) 0.0150(7) 0.0292(17) Uani 0.50 1 d P 1
C5S C 0.6114(8) 0.4651(9) 0.0759(6) 0.051(2) Uani 0.50 1 d P 1
H5SA H 0.6893 0.4540 0.1252 0.062 Uiso 0.50 1 calc PR 1
C6S C 0.6732(9) 0.5682(6) 0.0825(6) 0.0482(16) Uani 0.50 1 d P 1
H6SA H 0.6653 0.6365 0.0694 0.058 Uiso 0.50 1 calc PR 1
C11S C 0.6606(8) 0.7482(6) 0.0290(6) 0.060(2) Uani 0.50 1 d P .
H11A H 0.6542 0.8174 0.0109 0.089 Uiso 0.50 1 calc PR 1
H11B H 0.7377 0.7272 0.0112 0.089 Uiso 0.50 1 calc PR 1
H11C H 0.6756 0.7547 0.1051 0.089 Uiso 0.50 1 calc PR 1
C31S C 0.2506(7) 0.4225(6) -0.1213(7) 0.088(3) Uani 0.50 1 d P .
H31A H 0.2416 0.4874 -0.1478 0.132 Uiso 0.50 1 calc PR 1
H31B H 0.1850 0.4063 -0.0826 0.132 Uiso 0.50 1 calc PR 1
H31C H 0.2314 0.3622 -0.1811 0.132 Uiso 0.50 1 calc PR 1
C41S C 0.4061(8) 0.2943(5) 0.0023(6) 0.0507(18) Uani 0.50 1 d P .
H41A H 0.3938 0.3655 -0.0055 0.076 Uiso 0.50 1 calc PR 1
H41B H 0.4802 0.2805 -0.0249 0.076 Uiso 0.50 1 calc PR 1
H41C H 0.4301 0.2915 0.0773 0.076 Uiso 0.50 1 calc PR 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
O01 Cu1 O01 180.00(8) . 2_666
O01 Cu1 O1 92.46(6) . .
O01 Cu1 O1 87.54(6) 2_666 .
O01 Cu1 O1 87.54(6) . 2_666
O01 Cu1 O1 92.46(6) 2_666 2_666
O1 Cu1 O1 180.0 . 2_666
O01 Cu1 O2 80.52(6) . 2_666
O01 Cu1 O2 99.48(6) 2_666 2_666
O1 Cu1 O2 94.47(6) . 2_666
O1 Cu1 O2 85.53(6) 2_666 2_666
O01 Cu1 O2 99.48(6) . .
O01 Cu1 O2 80.52(6) 2_666 .
O1 Cu1 O2 85.53(6) . .
O1 Cu1 O2 94.47(6) 2_666 .
O2 Cu1 O2 180.00(8) 2_666 .
C2 O1 Cu1 126.59(15) . .
F1A C1 F2A 106.2(11) . .
F1A C1 F3A 105.2(13) . .
F2A C1 F3A 116.8(16) . .
F1A C1 F3 111.6(12) . .
F2A C1 F3 107.1(15) . .
F3A C1 F3 10(2) . .
F1A C1 F2 115.2(10) . .
F2A C1 F2 11.9(17) . .
F3A C1 F2 105.8(16) . .
F3 C1 F2 95.9(15) . .
F1A C1 F1 10.3(11) . .
F2A C1 F1 99.1(9) . .
F3A C1 F1 102.7(11) . .
F3 C1 F1 107.6(11) . .
F2 C1 F1 107.0(9) . .
F1A C1 C2 105.7(6) . .
F2A C1 C2 109.1(8) . .
F3A C1 C2 112.9(10) . .
F3 C1 C2 116.7(10) . .
F2 C1 C2 112.0(7) . .
F1 C1 C2 115.6(5) . .
O1 C2 C3 128.2(2) . .
O1 C2 C1 113.7(2) . .
C3 C2 C1 118.1(2) . .
C2 C3 C4 122.5(2) . .
O2 C4 C3 128.6(2) . .
O2 C4 C5 113.1(2) . .
C3 C4 C5 118.3(2) . .
F6A C5 F5A 98.4(16) . .
F6A C5 F4 116.1(12) . .
F5A C5 F4 105.9(12) . .
F6A C5 F5 106.6(15) . .
F5A C5 F5 13.2(18) . .
F4 C5 F5 110.1(11) . .
F6A C5 F4A 102.7(12) . .
F5A C5 F4A 100.3(12) . .
F4 C5 F4A 16.2(8) . .
F5 C5 F4A 107.9(12) . .
F6A C5 F6 8(2) . .
F5A C5 F6 106.4(14) . .
F4 C5 F6 111.1(11) . .
F5 C5 F6 114.8(14) . .
F4A C5 F6 99.0(10) . .
F6A C5 C4 116.4(11) . .
F5A C5 C4 117.0(9) . .
F4 C5 C4 103.2(5) . .
F5 C5 C4 103.8(9) . .
F4A C5 C4 118.8(5) . .
F6 C5 C4 113.1(10) . .
C4 O2 Cu1 123.36(15) . .
O4 Cu2 O4 180.0 . 2
O4 Cu2 O3 92.39(6) . .
O4 Cu2 O3 87.61(6) 2 .
O4 Cu2 O3 87.61(6) . 2
O4 Cu2 O3 92.39(6) 2 2
O3 Cu2 O3 180.00(7) . 2
O4 Cu2 N3 84.79(6) . 2
O4 Cu2 N3 95.21(6) 2 2
O3 Cu2 N3 86.27(6) . 2
O3 Cu2 N3 93.73(6) 2 2
O4 Cu2 N3 95.21(6) . .
O4 Cu2 N3 84.79(6) 2 .
O3 Cu2 N3 93.73(6) . .
O3 Cu2 N3 86.27(6) 2 .
N3 Cu2 N3 180.0 2 .
C7 O3 Cu2 123.75(14) . .
F9 C6 F8A 110.4(8) . .
F9 C6 F7A 109.4(8) . .
F8A C6 F7A 100.4(8) . .
F9 C6 F9A 102.0(7) . .
F8A C6 F9A 110.1(7) . .
F7A C6 F9A 10.3(10) . .
F9 C6 F8 100.1(7) . .
F8A C6 F8 10.6(7) . .
F7A C6 F8 107.1(7) . .
F9A C6 F8 116.1(6) . .
F9 C6 F7 2.5(8) . .
F8A C6 F7 112.4(6) . .
F7A C6 F7 110.1(6) . .
F9A C6 F7 102.4(5) . .
F8 C6 F7 102.0(4) . .
F9 C6 C7 112.6(6) . .
F8A C6 C7 108.7(5) . .
F7A C6 C7 114.7(7) . .
F9A C6 C7 113.0(6) . .
F8 C6 C7 111.9(4) . .
F7 C6 C7 110.3(4) . .
O3 C7 C8 127.8(2) . .
O3 C7 C6 113.5(2) . .
C8 C7 C6 118.6(2) . .
C9 C8 C7 122.1(2) . .
O4 C9 C8 128.3(2) . .
O4 C9 C10 111.9(2) . .
C8 C9 C10 119.7(2) . .
F10A C10 F10 105.3(17) . .
F10A C10 F11 109.3(11) . .
F10 C10 F11 109.6(14) . .
F10A C10 F12A 110.8(12) . .
F10 C10 F12A 107.8(15) . .
F11 C10 F12A 2.0(15) . .
F10A C10 F11A 107.8(15) . .
F10 C10 F11A 3(2) . .
F11 C10 F11A 106.3(12) . .
F12A C10 F11A 104.5(13) . .
F10A C10 F12 5.1(16) . .
F10 C10 F12 105.7(16) . .
F11 C10 F12 104.6(9) . .
F12A C10 F12 106.1(10) . .
F11A C10 F12 108.0(14) . .
F10A C10 C9 108.9(9) . .
F10 C10 C9 110.4(14) . .
F11 C10 C9 113.0(5) . .
F12A C10 C9 113.3(7) . .
F11A C10 C9 111.3(12) . .
F12 C10 C9 113.1(7) . .
C9 O4 Cu2 124.32(15) . .
N1 O01 Cu1 124.03(11) . .
O01 N1 C07 124.63(16) . .
O01 N1 C01 121.37(16) . .
C07 N1 C01 111.87(17) . .
N1 C01 C03 110.96(17) . .
N1 C01 C02 105.22(16) . .
C03 C01 C02 110.03(19) . .
N1 C01 C04 99.95(16) . .
C03 C01 C04 115.43(18) . .
C02 C01 C04 114.31(19) . .
N2 C04 C06 109.53(17) . .
N2 C04 C05 105.94(17) . .
C06 C04 C05 110.30(19) . .
N2 C04 C01 100.75(16) . .
C06 C04 C01 115.8(2) . .
C05 C04 C01 113.56(18) . .
O02 N2 C07 125.18(17) . .
O02 N2 C04 122.70(17) . .
C07 N2 C04 111.58(17) . .
N1 C07 N2 108.34(17) . .
N1 C07 C08 126.80(19) . .
N2 C07 C08 124.79(19) . .
C010 C08 C09 104.76(17) . .
C010 C08 C07 127.20(19) . .
C09 C08 C07 128.03(19) . .
N3 C09 C08 111.08(19) . .
C09 N3 N4 104.74(16) . .
C09 N3 Cu2 125.63(14) . .
N4 N3 Cu2 129.25(12) . .
C010 N4 N3 112.44(16) . .
C010 N4 C041 128.66(18) . .
N3 N4 C041 118.88(16) . .
N4 C041 C042 114.27(17) . .
C041 C042 C043 110.52(18) . .
C044 C043 C042 114.14(19) . .
N4 C010 C08 106.97(18) . .
C4S C1S C41S 109.5(10) 2_665 2_665
C4S C1S C2S 11.9(9) 2_665 .
C41S C1S C2S 97.6(8) 2_665 .
C4S C1S C3S 73.7(10) 2_665 2_665
C41S C1S C3S 176.7(8) 2_665 2_665
C2S C1S C3S 85.6(6) . 2_665
C4S C1S C6S 106.0(11) 2_665 .
C41S C1S C6S 144.5(9) 2_665 .
C2S C1S C6S 117.9(7) . .
C3S C1S C6S 32.3(3) 2_665 .
C4S C1S C11S 136.4(9) 2_665 .
C41S C1S C11S 26.9(6) 2_665 .
C2S C1S C11S 124.5(7) . .
C3S C1S C11S 149.9(7) 2_665 .
C6S C1S C11S 117.6(7) . .
C4S C2S C5S 153.5(19) 2_665 2_665
C4S C2S C3S 108.5(15) 2_665 .
C5S C2S C3S 45.0(9) 2_665 .
C4S C2S C1S 15.3(11) 2_665 .
C5S C2S C1S 168.5(13) 2_665 .
C3S C2S C1S 123.6(8) . .
C4S C2S C41S 50.2(13) 2_665 2_665
C5S C2S C41S 156.2(12) 2_665 2_665
C3S C2S C41S 158.6(7) . 2_665
C1S C2S C41S 35.1(4) . 2_665
C4S C2S C3S 33.1(11) 2_665 2_665
C5S C2S C3S 120.5(10) 2_665 2_665
C3S C2S C3S 75.5(6) . 2_665
C1S C2S C3S 48.2(5) . 2_665
C41S C2S C3S 83.3(6) 2_665 2_665
C4S C2S C6S 125.4(15) 2_665 2_665
C5S C2S C6S 28.1(9) 2_665 2_665
C3S C2S C6S 16.9(4) . 2_665
C1S C2S C6S 140.5(7) . 2_665
C41S C2S C6S 175.4(6) 2_665 2_665
C3S C2S C6S 92.4(6) 2_665 2_665
C6S C3S C5S 100.2(11) 2_665 2_665
C6S C3S C2S 134.8(11) 2_665 .
C5S C3S C2S 34.6(5) 2_665 .
C6S C3S C4S 106.8(10) 2_665 .
C5S C3S C4S 153.0(9) 2_665 .
C2S C3S C4S 118.4(6) . .
C6S C3S C1S 74.4(9) 2_665 2_665
C5S C3S C1S 174.1(9) 2_665 2_665
C2S C3S C1S 150.6(7) . 2_665
C4S C3S C1S 32.4(4) . 2_665
C6S C3S C31S 15.8(7) 2_665 .
C5S C3S C31S 84.6(8) 2_665 .
C2S C3S C31S 119.2(7) . .
C4S C3S C31S 122.4(7) . .
C1S C3S C31S 90.1(6) 2_665 .
C6S C3S C4S 156.3(11) 2_665 2_665
C5S C3S C4S 56.2(7) 2_665 2_665
C2S C3S C4S 21.6(4) . 2_665
C4S C3S C4S 96.8(5) . 2_665
C1S C3S C4S 129.1(5) 2_665 2_665
C31S C3S C4S 140.8(7) . 2_665
C6S C3S C2S 120.6(10) 2_665 2_665
C5S C3S C2S 139.2(8) 2_665 2_665
C2S C3S C2S 104.5(6) . 2_665
C4S C3S C2S 13.9(4) . 2_665
C1S C3S C2S 46.2(4) 2_665 2_665
C31S C3S C2S 136.3(7) . 2_665
C4S C3S C2S 82.9(4) 2_665 2_665
C2S C4S C1S 153(2) 2_665 2_665
C2S C4S C5S 14.4(11) 2_665 .
C1S C4S C5S 167.0(13) 2_665 .
C2S C4S C3S 133.1(15) 2_665 .
C1S C4S C3S 73.9(10) 2_665 .
C5S C4S C3S 118.6(8) . .
C2S C4S C41S 111.6(16) 2_665 .
C1S C4S C41S 41.4(7) 2_665 .
C5S C4S C41S 126.0(9) . .
C3S C4S C41S 115.3(8) . .
C2S C4S C3S 49.8(12) 2_665 2_665
C1S C4S C3S 156.8(11) 2_665 2_665
C5S C4S C3S 35.4(5) . 2_665
C3S C4S C3S 83.2(5) . 2_665
C41S C4S C3S 161.2(8) . 2_665
C2S C4S C6S 157.7(16) 2_665 2_665
C1S C4S C6S 49.2(8) 2_665 2_665
C5S C4S C6S 143.3(8) . 2_665
C3S C4S C6S 24.7(4) . 2_665
C41S C4S C6S 90.5(6) . 2_665
C3S C4S C6S 107.9(6) 2_665 2_665
C2S C5S C3S 100.4(12) 2_665 2_665
C2S C5S C6S 136.4(13) 2_665 .
C3S C5S C6S 36.1(6) 2_665 .
C2S C5S C4S 12.0(8) 2_665 .
C3S C5S C4S 88.4(10) 2_665 .
C6S C5S C4S 124.4(10) . .
C2S C5S C31S 162.8(13) 2_665 2_665
C3S C5S C31S 62.4(7) 2_665 2_665
C6S C5S C31S 26.4(4) . 2_665
C4S C5S C31S 150.8(10) . 2_665
C31S C6S C3S 148.2(13) 2_665 2_665
C31S C6S C5S 104.8(10) 2_665 .
C3S C6S C5S 43.7(7) 2_665 .
C31S C6S C1S 138.2(11) 2_665 .
C3S C6S C1S 73.3(9) 2_665 .
C5S C6S C1S 117.0(8) . .
C31S C6S C4S 162.6(11) 2_665 2_665
C3S C6S C4S 48.5(8) 2_665 2_665
C5S C6S C4S 92.2(6) . 2_665
C1S C6S C4S 24.8(4) . 2_665
C31S C6S C2S 120.2(9) 2_665 2_665
C3S C6S C2S 28.3(7) 2_665 2_665
C5S C6S C2S 15.4(4) . 2_665
C1S C6S C2S 101.6(6) . 2_665
C4S C6S C2S 76.8(4) 2_665 2_665
C41S C11S C1S 40.5(8) 2_665 .
C6S C31S C3S 16.0(6) 2_665 .
C6S C31S C5S 48.9(7) 2_665 2_665
C3S C31S C5S 33.0(3) . 2_665
C11S C41S C1S 112.6(13) 2_665 2_665
C11S C41S C4S 141.7(12) 2_665 .
C1S C41S C4S 29.1(4) 2_665 .
C11S C41S C2S 159.8(12) 2_665 2_665
C1S C41S C2S 47.3(5) 2_665 2_665
C4S C41S C2S 18.2(4) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O01 2.0142(15) .
Cu1 O01 2.0142(15) 2_666
Cu1 O1 2.0670(17) .
Cu1 O1 2.0670(17) 2_666
Cu1 O2 2.1470(16) 2_666
Cu1 O2 2.1470(16) .
O1 C2 1.258(3) .
C1 F1A 1.179(11) .
C1 F2A 1.284(14) .
C1 F3A 1.288(18) .
C1 F3 1.36(2) .
C1 F2 1.375(13) .
C1 F1 1.442(10) .
C1 C2 1.521(3) .
C2 C3 1.390(3) .
C3 C4 1.392(3) .
C4 O2 1.252(3) .
C4 C5 1.517(3) .
C5 F6A 1.27(3) .
C5 F5A 1.33(2) .
C5 F4 1.340(19) .
C5 F5 1.35(2) .
C5 F4A 1.346(19) .
C5 F6 1.38(2) .
Cu2 O4 1.9419(14) .
Cu2 O4 1.9419(14) 2
Cu2 O3 1.9706(14) .
Cu2 O3 1.9706(14) 2
Cu2 N3 2.4500(17) 2
Cu2 N3 2.4500(17) .
O3 C7 1.250(2) .
C6 F9 1.231(11) .
C6 F8A 1.265(11) .
C6 F7A 1.303(13) .
C6 F9A 1.316(12) .
C6 F8 1.332(8) .
C6 F7 1.413(8) .
C6 C7 1.530(3) .
C7 C8 1.393(3) .
C8 C9 1.379(3) .
C9 O4 1.259(2) .
C9 C10 1.528(3) .
C10 F10A 1.174(13) .
C10 F10 1.19(2) .
C10 F11 1.284(19) .
C10 F12A 1.39(2) .
C10 F11A 1.453(19) .
C10 F12 1.487(12) .
O01 N1 1.311(2) .
N1 C07 1.332(3) .
N1 C01 1.508(3) .
C01 C03 1.519(3) .
C01 C02 1.532(3) .
C01 C04 1.542(3) .
C04 N2 1.501(3) .
C04 C06 1.521(3) .
C04 C05 1.529(3) .
N2 O02 1.274(2) .
N2 C07 1.357(3) .
C07 C08 1.439(3) .
C08 C010 1.387(3) .
C08 C09 1.408(3) .
C09 N3 1.330(3) .
N3 N4 1.368(2) .
N4 C010 1.330(2) .
N4 C041 1.469(3) .
C041 C042 1.500(3) .
C042 C043 1.519(3) .
C043 C044 1.516(3) .
C1S C4S 0.807(7) 2_665
C1S C41S 1.096(9) 2_665
C1S C2S 1.401(9) .
C1S C3S 1.446(11) 2_665
C1S C6S 1.454(9) .
C1S C11S 1.557(9) .
C2S C4S 0.634(7) 2_665
C2S C5S 0.760(8) 2_665
C2S C3S 1.316(11) .
C2S C41S 1.890(11) 2_665
C2S C3S 1.935(10) 2_665
C2S C6S 1.970(12) 2_665
C3S C6S 0.807(7) 2_665
C3S C5S 0.946(9) 2_665
C3S C4S 1.445(10) .
C3S C1S 1.446(11) 2_665
C3S C31S 1.541(8) .
C3S C4S 1.633(11) 2_665
C3S C2S 1.935(10) 2_665
C4S C2S 0.634(7) 2_665
C4S C1S 0.807(7) 2_665
C4S C5S 1.358(9) .
C4S C41S 1.562(10) .
C4S C3S 1.632(11) 2_665
C4S C6S 1.847(13) 2_665
C5S C2S 0.760(8) 2_665
C5S C3S 0.946(9) 2_665
C5S C6S 1.348(11) .
C5S C31S 1.731(11) 2_665
C6S C31S 0.795(7) 2_665
C6S C3S 0.807(7) 2_665
C6S C4S 1.847(13) 2_665
C6S C2S 1.970(12) 2_665
C11S C41S 0.763(7) 2_665
C31S C6S 0.795(7) 2_665
C31S C5S 1.731(11) 2_665
C41S C11S 0.763(7) 2_665
C41S C1S 1.095(9) 2_665
C41S C2S 1.890(11) 2_665
