#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325630.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_4325630
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                100.557(4)
_cell_angle_beta                 102.376(4)
_cell_angle_gamma                104.552(4)
_cell_formula_units_Z            2
_cell_length_a                   10.397(3)
_cell_length_b                   13.051(4)
_cell_length_c                   13.592(4)
_cell_measurement_reflns_used    6115
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.25
_cell_volume                     1688.0(9)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16554
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             822
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    nonconstr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0395
_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)+(0.0483P)²+0.4875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                5814
_reflns_number_total             6811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_35.cif
_cod_data_source_block           px150s
_cod_original_cell_volume        1688.0(8)
_cod_database_code               4325630
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 0.5000 0.5000 0.5000 0.01941(10) Uani 1 2 d S
O1 O 0.32660(17) 0.33956(14) 0.45228(12) 0.0325(4) Uani 1 1 d .
C1 C 0.1272(3) 0.2132(2) 0.4577(2) 0.0411(6) Uani 1 1 d .
F1 F 0.0482(18) 0.1778(12) 0.3621(12) 0.069(3) Uani 0.50 1 d P
F2 F 0.1978(18) 0.1457(12) 0.4658(13) 0.085(4) Uani 0.50 1 d P
F3 F 0.0236(14) 0.1976(13) 0.5146(11) 0.0439(16) Uani 0.50 1 d P
F3A F 0.074(2) 0.1871(14) 0.3546(12) 0.101(6) Uani 0.50 1 d P
F2A F 0.0463(15) 0.2012(15) 0.5036(13) 0.071(4) Uani 0.50 1 d P
F1A F 0.1966(15) 0.1435(11) 0.4838(12) 0.056(3) Uani 0.50 1 d P
C2 C 0.2232(2) 0.3306(2) 0.48458(17) 0.0292(5) Uani 1 1 d .
C3 C 0.1832(2) 0.4136(2) 0.53942(18) 0.0309(5) Uani 1 1 d .
H3A H 0.106(3) 0.395(2) 0.563(2) 0.038(7) Uiso 1 1 d .
C4 C 0.2531(2) 0.52201(19) 0.55700(17) 0.0267(5) Uani 1 1 d .
C5 C 0.2013(3) 0.6053(2) 0.6174(2) 0.0353(6) Uani 1 1 d .
F4 F 0.29466(17) 0.65843(14) 0.70798(12) 0.0508(4) Uani 1 1 d .
F5 F 0.08344(16) 0.56292(13) 0.63910(13) 0.0479(4) Uani 1 1 d .
F6 F 0.18149(18) 0.67977(13) 0.56575(14) 0.0534(4) Uani 1 1 d .
O2 O 0.35847(16) 0.56655(13) 0.53039(12) 0.0281(3) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.02529(11) Uani 1 2 d S
O3 O 0.14609(16) -0.06696(12) -0.00876(11) 0.0276(3) Uani 1 1 d .
C6 C 0.3069(3) -0.1335(2) -0.0710(2) 0.0397(6) Uani 1 1 d .
F7 F 0.39230(18) -0.10647(16) 0.02402(13) 0.0603(5) Uani 1 1 d .
F8 F 0.38360(19) -0.12444(15) -0.13716(14) 0.0583(5) Uani 1 1 d .
F9 F 0.2379(2) -0.23786(13) -0.08982(15) 0.0592(5) Uani 1 1 d .
C7 C 0.2082(2) -0.06428(18) -0.07796(18) 0.0295(5) Uani 1 1 d .
C8 C 0.1954(3) -0.0108(2) -0.1563(2) 0.0376(6) Uani 1 1 d .
H8A H 0.244(3) -0.010(2) -0.196(2) 0.036(7) Uiso 1 1 d .
C9 C 0.1055(3) 0.05127(19) -0.16813(18) 0.0314(5) Uani 1 1 d .
C10 C 0.0976(3) 0.1086(2) -0.2570(2) 0.0436(7) Uani 1 1 d .
F10 F -0.0243(9) 0.0818(8) -0.3151(7) 0.085(4) Uani 0.50 1 d P
F11 F 0.1327(18) 0.2147(10) -0.2205(14) 0.084(4) Uani 0.50 1 d P
F12 F 0.1883(10) 0.0999(7) -0.3095(7) 0.089(3) Uani 0.50 1 d P
F10A F 0.1683(18) 0.2061(9) -0.2272(15) 0.114(6) Uani 0.50 1 d P
F11A F -0.0306(10) 0.1036(9) -0.3004(9) 0.090(4) Uani 0.50 1 d P
F12A F 0.1260(9) 0.0529(6) -0.3381(6) 0.070(2) Uani 0.50 1 d P
O4 O 0.02723(17) 0.06912(13) -0.11341(12) 0.0296(4) Uani 1 1 d .
O01 O 0.47847(15) 0.51478(12) 0.35361(11) 0.0230(3) Uani 1 1 d .
N1 N 0.37437(18) 0.53433(14) 0.29600(13) 0.0217(4) Uani 1 1 d .
C01 C 0.3803(2) 0.64734(17) 0.28391(17) 0.0246(5) Uani 1 1 d .
C02 C 0.4829(3) 0.6750(2) 0.2207(2) 0.0353(6) Uani 1 1 d .
H02A H 0.452(3) 0.625(2) 0.152(2) 0.043(8) Uiso 1 1 d .
H02B H 0.574(3) 0.672(2) 0.257(2) 0.044(8) Uiso 1 1 d .
H02C H 0.495(3) 0.747(2) 0.213(2) 0.039(7) Uiso 1 1 d .
C03 C 0.4304(3) 0.72898(19) 0.38878(19) 0.0286(5) Uani 1 1 d .
H03A H 0.377(3) 0.709(2) 0.434(2) 0.031(7) Uiso 1 1 d .
H03B H 0.425(3) 0.797(2) 0.376(2) 0.044(8) Uiso 1 1 d .
H03C H 0.526(3) 0.735(2) 0.4223(19) 0.031(7) Uiso 1 1 d .
C04 C 0.2279(2) 0.62790(18) 0.22459(17) 0.0282(5) Uani 1 1 d .
C05 C 0.2055(4) 0.6891(2) 0.1411(2) 0.0447(7) Uani 1 1 d .
H05A H 0.255(3) 0.675(2) 0.094(2) 0.046(9) Uiso 1 1 d .
H05B H 0.235(3) 0.764(3) 0.170(2) 0.054(9) Uiso 1 1 d .
H05C H 0.110(3) 0.664(3) 0.105(2) 0.051(9) Uiso 1 1 d .
C06 C 0.1362(3) 0.6411(2) 0.2966(2) 0.0395(6) Uani 1 1 d .
H06A H 0.145(3) 0.597(2) 0.351(2) 0.043(8) Uiso 1 1 d .
H06B H 0.043(3) 0.610(2) 0.2546(19) 0.033(7) Uiso 1 1 d .
H06C H 0.157(3) 0.719(3) 0.331(2) 0.058(9) Uiso 1 1 d .
N2 N 0.1863(2) 0.50799(15) 0.17448(14) 0.0280(4) Uani 1 1 d .
O02 O 0.07769(18) 0.45982(14) 0.10099(13) 0.0393(4) Uani 1 1 d .
C07 C 0.2700(2) 0.45800(17) 0.22389(16) 0.0231(4) Uani 1 1 d .
C08 C 0.2488(2) 0.34290(17) 0.20006(16) 0.0231(4) Uani 1 1 d .
C09 C 0.1362(2) 0.26029(18) 0.12831(18) 0.0274(5) Uani 1 1 d .
H09A H 0.060(2) 0.2669(19) 0.0864(18) 0.024(6) Uiso 1 1 d .
N3 N 0.1518(2) 0.16299(15) 0.12668(14) 0.0284(4) Uani 1 1 d .
N4 N 0.27489(19) 0.18162(14) 0.19781(14) 0.0255(4) Uani 1 1 d .
C041 C 0.3202(3) 0.0882(2) 0.2181(2) 0.0388(6) Uani 1 1 d .
H04A H 0.246(3) 0.039(3) 0.231(2) 0.054(9) Uiso 1 1 d .
H04B H 0.342(3) 0.051(3) 0.156(3) 0.065(10) Uiso 1 1 d .
C042 C 0.4442(3) 0.11745(19) 0.30921(18) 0.0278(5) Uani 1 1 d .
H04C H 0.425(3) 0.150(2) 0.371(2) 0.037(7) Uiso 1 1 d .
H04D H 0.519(3) 0.167(2) 0.294(2) 0.036(7) Uiso 1 1 d .
C043 C 0.4854(3) 0.0165(2) 0.3242(2) 0.0357(6) Uani 1 1 d .
H04E H 0.411(3) -0.032(2) 0.339(2) 0.043(8) Uiso 1 1 d .
H04F H 0.491(3) -0.026(3) 0.254(3) 0.063(9) Uiso 1 1 d .
C044 C 0.6177(3) 0.0414(3) 0.4085(2) 0.0438(7) Uani 1 1 d .
H04G H 0.644(3) -0.025(3) 0.419(2) 0.052(8) Uiso 1 1 d .
H04H H 0.617(3) 0.078(3) 0.474(3) 0.063(10) Uiso 1 1 d .
H04I H 0.697(3) 0.093(3) 0.396(2) 0.050(9) Uiso 1 1 d .
C010 C 0.3352(2) 0.28764(17) 0.24234(17) 0.0234(4) Uani 1 1 d .
H01A H 0.419(2) 0.3107(19) 0.2877(18) 0.021(6) Uiso 1 1 d .
C1S C -0.3885(3) 0.5827(2) 0.00163(19) 0.0364(6) Uani 1 1 d .
H1SA H -0.317(3) 0.637(2) 0.0017(19) 0.032(7) Uiso 1 1 d .
C2S C -0.3675(3) 0.5086(2) 0.05934(18) 0.0355(6) Uani 1 1 d .
C3S C -0.2253(3) 0.5196(3) 0.1237(3) 0.0542(8) Uani 1 1 d .
H3SA H -0.215(4) 0.449(4) 0.127(3) 0.097(14) Uiso 1 1 d .
H3SB H -0.201(4) 0.564(3) 0.193(3) 0.096(14) Uiso 1 1 d .
H3SC H -0.162(4) 0.546(3) 0.085(3) 0.095(14) Uiso 1 1 d .
C4S C -0.4811(3) 0.4253(2) 0.0566(2) 0.0370(6) Uani 1 1 d .
H4SA H -0.473(3) 0.371(2) 0.093(2) 0.046(8) Uiso 1 1 d .
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 180.0 . 2_666
O2 Cu1 O01 82.56(6) . 2_666
O2 Cu1 O01 97.44(6) 2_666 2_666
O2 Cu1 O01 97.44(6) . .
O2 Cu1 O01 82.56(6) 2_666 .
O01 Cu1 O01 179.999(1) 2_666 .
O2 Cu1 O1 95.17(6) . 2_666
O2 Cu1 O1 84.83(6) 2_666 2_666
O01 Cu1 O1 93.53(6) 2_666 2_666
O01 Cu1 O1 86.47(6) . 2_666
O2 Cu1 O1 84.83(6) . .
O2 Cu1 O1 95.17(6) 2_666 .
O01 Cu1 O1 86.47(6) 2_666 .
O01 Cu1 O1 93.53(6) . .
O1 Cu1 O1 180.0 2_666 .
C2 O1 Cu1 121.31(15) . .
F2A C1 F2 111.6(11) . .
F2A C1 F1 101.0(13) . .
F2 C1 F1 104.2(11) . .
F2A C1 F1A 102.2(11) . .
F2 C1 F1A 10.8(14) . .
F1 C1 F1A 112.1(10) . .
F2A C1 F3A 114.2(13) . .
F2 C1 F3A 100.3(12) . .
F1 C1 F3A 13.4(18) . .
F1A C1 F3A 109.7(11) . .
F2A C1 F3 0.7(13) . .
F2 C1 F3 111.9(10) . .
F1 C1 F3 100.3(11) . .
F1A C1 F3 102.5(9) . .
F3A C1 F3 113.5(11) . .
F2A C1 C2 114.2(10) . .
F2 C1 C2 110.6(8) . .
F1 C1 C2 114.5(7) . .
F1A C1 C2 111.7(6) . .
F3A C1 C2 104.9(8) . .
F3 C1 C2 114.5(7) . .
O1 C2 C3 128.1(2) . .
O1 C2 C1 114.2(2) . .
C3 C2 C1 117.7(2) . .
C4 C3 C2 122.3(2) . .
O2 C4 C3 129.8(2) . .
O2 C4 C5 112.2(2) . .
C3 C4 C5 118.0(2) . .
F5 C5 F6 107.0(2) . .
F5 C5 F4 106.8(2) . .
F6 C5 F4 107.1(2) . .
F5 C5 C4 114.4(2) . .
F6 C5 C4 111.2(2) . .
F4 C5 C4 110.0(2) . .
C4 O2 Cu1 126.54(15) . .
O3 Cu2 O3 180.0 2 .
O3 Cu2 O4 92.63(7) 2 2
O3 Cu2 O4 87.37(7) . 2
O3 Cu2 O4 87.37(7) 2 .
O3 Cu2 O4 92.63(7) . .
O4 Cu2 O4 180.0 2 .
O3 Cu2 N3 85.96(7) 2 .
O3 Cu2 N3 94.04(7) . .
O4 Cu2 N3 89.22(7) 2 .
O4 Cu2 N3 90.78(7) . .
O3 Cu2 N3 94.04(7) 2 2
O3 Cu2 N3 85.96(7) . 2
O4 Cu2 N3 90.78(7) 2 2
O4 Cu2 N3 89.22(7) . 2
N3 Cu2 N3 180.00(12) . 2
C7 O3 Cu2 124.06(15) . .
F9 C6 F7 106.4(2) . .
F9 C6 F8 107.4(2) . .
F7 C6 F8 107.5(2) . .
F9 C6 C7 110.7(2) . .
F7 C6 C7 111.1(2) . .
F8 C6 C7 113.5(2) . .
C6 F9 O02 150.92(15) . 2
O3 C7 C8 128.6(2) . .
O3 C7 C6 112.0(2) . .
C8 C7 C6 119.3(2) . .
C7 C8 C9 122.0(2) . .
O4 C9 C8 128.1(2) . .
O4 C9 C10 113.0(2) . .
C8 C9 C10 118.9(2) . .
F10A C10 F10 119.9(10) . .
F10A C10 F11 19.4(14) . .
F10 C10 F11 105.3(9) . .
F10A C10 F12 83.5(9) . .
F10 C10 F12 112.7(7) . .
F11 C10 F12 101.3(8) . .
F10A C10 F11A 108.3(10) . .
F10 C10 F11A 15.2(9) . .
F11 C10 F11A 91.9(9) . .
F12 C10 F11A 123.5(7) . .
F10A C10 F12A 113.3(9) . .
F10 C10 F12A 85.9(7) . .
F11 C10 F12A 128.2(8) . .
F12 C10 F12A 32.6(5) . .
F11A C10 F12A 99.9(6) . .
F10A C10 C9 112.1(9) . .
F10 C10 C9 111.7(5) . .
F11 C10 C9 110.7(8) . .
F12 C10 C9 114.2(5) . .
F11A C10 C9 111.3(5) . .
F12A C10 C9 111.2(4) . .
C10 F10 F12A 48.7(5) . .
F12A F12 C10 75.4(12) . .
F12A F12 F10A 118.0(17) . .
C10 F12 F10A 46.4(6) . .
C10 F10A F12 50.1(6) . .
F12 F12A C10 72.1(12) . .
F12 F12A F10 110.3(15) . .
C10 F12A F10 45.4(4) . .
C9 O4 Cu2 124.04(16) . .
N1 O01 Cu1 126.07(12) . .
O01 N1 C07 124.36(17) . .
O01 N1 C01 121.67(16) . .
C07 N1 C01 111.98(17) . .
O01 N1 O02 153.23(12) . .
C07 N1 O02 29.04(11) . .
C01 N1 O02 83.44(11) . .
N1 C01 C03 110.81(17) . .
N1 C01 C02 106.02(18) . .
C03 C01 C02 109.6(2) . .
N1 C01 C04 100.32(16) . .
C03 C01 C04 115.00(19) . .
C02 C01 C04 114.3(2) . .
N1 C01 O02 71.74(11) . .
C03 C01 O02 142.59(16) . .
C02 C01 O02 104.93(15) . .
C04 C01 O02 33.85(10) . .
C01 C02 O02 54.61(13) . .
N2 C04 C05 109.2(2) . .
N2 C04 C06 105.9(2) . .
C05 C04 C06 111.4(2) . .
N2 C04 C01 100.23(16) . .
C05 C04 C01 115.9(2) . .
C06 C04 C01 113.1(2) . .
N2 C04 O02 26.07(9) . .
C05 C04 O02 89.56(16) . .
C06 C04 O02 98.73(17) . .
C01 C04 O02 125.28(15) . .
C04 C05 O02 58.34(13) . .
C04 C05 O02 116.75(18) . 2_565
O02 C05 O02 59.55(8) . 2_565
C04 C06 O02 51.74(13) . .
O02 N2 C07 125.15(19) . .
O02 N2 C04 122.54(18) . .
C07 N2 C04 112.00(18) . .
N2 O02 C07 28.44(11) . .
N2 O02 C04 31.39(11) . .
C07 O02 C04 59.71(8) . .
N2 O02 C05 59.25(12) . .
C07 O02 C05 86.72(10) . .
C04 O02 C05 32.11(8) . .
N2 O02 C09 85.65(13) . .
C07 O02 C09 57.23(8) . .
C04 O02 C09 116.68(9) . .
C05 O02 C09 142.09(10) . .
N2 O02 C08 57.58(11) . .
C07 O02 C08 29.15(7) . .
C04 O02 C08 88.80(8) . .
C05 O02 C08 114.90(9) . .
C09 O02 C08 28.11(6) . .
N2 O02 C06 48.62(12) . .
C07 O02 C06 70.67(9) . .
C04 O02 C06 29.53(8) . .
C05 O02 C06 50.15(9) . .
C09 O02 C06 117.38(9) . .
C08 O02 C06 95.20(8) . .
N2 O02 O02 131.60(15) . 2_565
C07 O02 O02 153.21(12) . 2_565
C04 O02 O02 104.78(10) . 2_565
C05 O02 O02 73.40(8) . 2_565
C09 O02 O02 134.95(10) . 2_565
C08 O02 O02 154.50(11) . 2_565
C06 O02 O02 107.29(9) . 2_565
N2 O02 N1 12.28(10) . .
C07 O02 N1 16.16(6) . .
C04 O02 N1 43.62(6) . .
C05 O02 N1 71.02(7) . .
C09 O02 N1 73.38(7) . .
C08 O02 N1 45.30(6) . .
C06 O02 N1 57.84(7) . .
O02 O02 N1 141.76(9) 2_565 .
N2 O02 C3S 117.82(15) . .
C07 O02 C3S 132.26(11) . .
C04 O02 C3S 94.00(10) . .
C05 O02 C3S 87.35(11) . .
C09 O02 C3S 124.47(10) . .
C08 O02 C3S 135.76(10) . .
C06 O02 C3S 69.42(9) . .
O02 O02 C3S 65.84(9) 2_565 .
N1 O02 C3S 125.13(9) . .
N2 O02 C01 13.06(10) . .
C07 O02 C01 40.81(7) . .
C04 O02 C01 20.86(6) . .
C05 O02 C01 46.26(7) . .
C09 O02 C01 97.88(7) . .
C08 O02 C01 69.78(7) . .
C06 O02 C01 44.87(7) . .
O02 O02 C01 118.64(8) 2_565 .
N1 O02 C01 24.83(5) . .
C3S O02 C01 113.46(9) . .
N2 O02 C3S 99.24(14) . 2_565
C07 O02 C3S 100.00(9) . 2_565
C04 O02 C3S 99.46(10) . 2_565
C05 O02 C3S 77.64(11) . 2_565
C09 O02 C3S 96.07(9) . 2_565
C08 O02 C3S 98.12(8) . 2_565
C06 O02 C3S 126.69(10) . 2_565
O02 O02 C3S 58.85(8) 2_565 2_565
N1 O02 C3S 99.67(7) . 2_565
C3S O02 C3S 124.69(7) . 2_565
C01 O02 C3S 93.36(8) . 2_565
N2 O02 C05 171.05(16) . 2_565
C07 O02 C05 147.86(10) . 2_565
C04 O02 C05 151.21(9) . 2_565
C05 O02 C05 120.45(8) . 2_565
C09 O02 C05 91.89(8) . 2_565
C08 O02 C05 119.37(8) . 2_565
C06 O02 C05 139.18(10) . 2_565
O02 O02 C05 47.05(6) 2_565 2_565
N1 O02 C05 162.73(8) . 2_565
C3S O02 C05 70.56(9) . 2_565
C01 O02 C05 163.60(8) . 2_565
C3S O02 C05 72.43(8) 2_565 2_565
N2 O02 F9 130.11(14) . 2
C07 O02 F9 111.47(9) . 2
C04 O02 F9 136.65(9) . 2
C05 O02 F9 146.31(10) . 2
C09 O02 F9 67.20(7) . 2
C08 O02 F9 89.51(7) . 2
C06 O02 F9 107.79(8) . 2
O02 O02 F9 94.76(7) 2_565 2
N1 O02 F9 122.83(7) . 2
C3S O02 F9 59.28(8) . 2
C01 O02 F9 140.35(7) . 2
C3S O02 F9 123.63(8) 2_565 2
C05 O02 F9 55.88(6) 2_565 2
N2 O02 C1S 72.79(13) . 2_565
C07 O02 C1S 63.49(8) . 2_565
C04 O02 C1S 90.27(9) . 2_565
C05 O02 C1S 87.60(10) . 2_565
C09 O02 C1S 67.10(7) . 2_565
C08 O02 C1S 60.63(7) . 2_565
C06 O02 C1S 118.45(8) . 2_565
O02 O02 C1S 97.21(9) 2_565 2_565
N1 O02 C1S 67.96(6) . 2_565
C3S O02 C1S 163.05(9) . 2_565
C01 O02 C1S 73.71(6) . 2_565
C3S O02 C1S 38.36(7) 2_565 2_565
C05 O02 C1S 98.33(8) 2_565 2_565
F9 O02 C1S 125.64(7) 2 2_565
N2 O02 C2S 79.36(13) . 2_565
C07 O02 C2S 78.35(8) . 2_565
C04 O02 C2S 86.99(8) . 2_565
C05 O02 C2S 74.65(10) . 2_565
C09 O02 C2S 85.91(7) . 2_565
C08 O02 C2S 80.13(7) . 2_565
C06 O02 C2S 116.48(8) . 2_565
O02 O02 C2S 79.17(8) 2_565 2_565
N1 O02 C2S 78.37(6) . 2_565
C3S O02 C2S 144.08(9) . 2_565
C01 O02 C2S 75.78(6) . 2_565
C3S O02 C2S 21.73(6) 2_565 2_565
C05 O02 C2S 91.90(8) 2_565 2_565
F9 O02 C2S 135.17(7) 2 2_565
C1S O02 C2S 19.83(5) 2_565 2_565
N2 O02 N3 88.06(12) . .
C07 O02 N3 59.62(7) . .
C04 O02 N3 119.16(8) . .
C05 O02 N3 143.93(9) . .
C09 O02 N3 2.61(5) . .
C08 O02 N3 30.48(5) . .
C06 O02 N3 119.90(8) . .
O02 O02 N3 132.36(8) 2_565 .
N1 O02 N3 75.78(5) . .
C3S O02 N3 124.06(9) . .
C01 O02 N3 100.20(6) . .
C3S O02 N3 94.70(8) 2_565 .
C05 O02 N3 89.36(6) 2_565 .
F9 O02 N3 66.15(5) 2 .
C1S O02 N3 66.86(6) 2_565 .
C2S O02 N3 85.35(6) 2_565 .
N2 O02 C02 28.24(11) . .
C07 O02 C02 47.31(7) . .
C04 O02 C02 33.92(7) . .
C05 O02 C02 43.79(8) . .
C09 O02 C02 98.43(8) . .
C08 O02 C02 72.42(7) . .
C06 O02 C02 62.60(7) . .
O02 O02 C02 107.11(8) 2_565 .
N1 O02 C02 35.00(5) . .
C3S O02 C02 126.54(9) . .
C01 O02 C02 20.45(5) . .
C3S O02 C02 72.95(7) 2_565 .
C05 O02 C02 144.69(8) 2_565 .
F9 O02 C02 157.81(7) 2 .
C1S O02 C02 56.36(6) 2_565 .
C2S O02 C02 55.64(6) 2_565 .
N3 O02 C02 100.17(6) . .
N1 C07 N2 108.39(18) . .
N1 C07 C08 126.83(19) . .
N2 C07 C08 124.8(2) . .
N1 C07 O02 134.80(16) . .
N2 C07 O02 26.41(10) . .
C08 C07 O02 98.37(14) . .
C010 C08 C09 104.50(19) . .
C010 C08 C07 127.5(2) . .
C09 C08 C07 128.0(2) . .
C010 C08 O02 176.15(16) . .
C09 C08 O02 75.58(14) . .
C07 C08 O02 52.49(11) . .
N3 C09 C08 111.2(2) . .
N3 C09 O02 171.66(17) . .
C08 C09 O02 76.30(13) . .
C09 N3 N4 105.32(18) . .
C09 N3 Cu2 122.66(15) . .
N4 N3 Cu2 131.40(13) . .
C09 N3 O02 5.73(12) . .
N4 N3 O02 110.41(12) . .
Cu2 N3 O02 117.21(7) . .
C010 N4 N3 111.80(18) . .
C010 N4 C041 129.2(2) . .
N3 N4 C041 118.98(18) . .
N4 C041 C042 114.0(2) . .
C041 C042 C043 110.7(2) . .
C044 C043 C042 113.5(2) . .
N4 C010 C08 107.2(2) . .
C2S C1S C4S 121.5(3) . 2_465
C2S C1S O02 86.65(15) . 2_565
C4S C1S O02 127.48(17) 2_465 2_565
C4S C2S C1S 117.8(2) . .
C4S C2S C3S 121.4(3) . .
C1S C2S C3S 120.9(3) . .
C4S C2S O02 134.70(17) . 2_565
C1S C2S O02 73.52(15) . 2_565
C3S C2S O02 66.24(18) . 2_565
C2S C3S O02 141.2(2) . .
C2S C3S O02 92.03(19) . 2_565
O02 C3S O02 55.31(7) . 2_565
C2S C4S C1S 120.7(2) . 2_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9651(16) .
Cu1 O2 1.9652(16) 2_666
Cu1 O01 2.0043(15) 2_666
Cu1 O01 2.0043(15) .
Cu1 O1 2.2714(17) 2_666
Cu1 O1 2.2715(17) .
O1 C2 1.233(3) .
C1 F2A 1.147(15) .
C1 F2 1.286(14) .
C1 F1 1.308(13) .
C1 F1A 1.346(12) .
C1 F3A 1.337(16) .
C1 F3 1.450(14) .
C1 C2 1.532(4) .
C2 C3 1.402(3) .
C3 C4 1.368(3) .
C4 O2 1.263(3) .
C4 C5 1.518(3) .
C5 F5 1.330(3) .
C5 F6 1.329(3) .
C5 F4 1.332(3) .
Cu2 O3 1.9471(16) 2
Cu2 O3 1.9471(16) .
Cu2 O4 1.9591(16) 2
Cu2 O4 1.9591(16) .
Cu2 N3 2.4056(19) .
Cu2 N3 2.4056(19) 2
O3 C7 1.251(3) .
C6 F9 1.318(3) .
C6 F7 1.328(3) .
C6 F8 1.326(3) .
C6 C7 1.528(4) .
F9 O02 3.746(3) 2
C7 C8 1.378(4) .
C8 C9 1.385(4) .
C9 O4 1.249(3) .
C9 C10 1.531(3) .
C10 F10A 1.239(12) .
C10 F10 1.265(9) .
C10 F11 1.309(12) .
C10 F12 1.313(9) .
C10 F11A 1.317(10) .
C10 F12A 1.335(9) .
F10 F12A 1.773(15) .
F12 F12A 0.743(11) .
F12 F10A 1.700(18) .
O01 N1 1.303(2) .
N1 C07 1.332(3) .
N1 C01 1.501(3) .
N1 O02 3.396(2) .
C01 C03 1.512(3) .
C01 C02 1.523(3) .
C01 C04 1.550(3) .
C01 O02 3.552(3) .
C02 O02 4.210(3) .
C04 N2 1.498(3) .
C04 C05 1.514(3) .
C04 C06 1.522(4) .
C04 O02 2.424(3) .
C05 O02 2.848(4) .
C05 O02 3.729(4) 2_565
C06 O02 3.051(3) .
N2 O02 1.264(2) .
N2 C07 1.353(3) .
O02 C07 2.323(3) .
O02 C09 2.888(3) .
O02 C08 2.897(3) .
O02 O02 3.354(3) 2_565
O02 C3S 3.491(4) .
O02 C3S 3.722(5) 2_565
O02 C05 3.729(4) 2_565
O02 F9 3.746(3) 2
O02 C1S 3.904(3) 2_565
O02 C2S 4.064(3) 2_565
O02 N3 4.196(3) .
C07 C08 1.426(3) .
C08 C010 1.384(3) .
C08 C09 1.405(3) .
C09 N3 1.317(3) .
N3 N4 1.363(3) .
N4 C010 1.330(3) .
N4 C041 1.463(3) .
C041 C042 1.495(3) .
C042 C043 1.518(3) .
C043 C044 1.508(4) .
C1S C2S 1.381(4) .
C1S C4S 1.383(4) 2_465
C1S O02 3.904(3) 2_565
C2S C4S 1.378(4) .
C2S C3S 1.506(4) .
C2S O02 4.064(3) 2_565
C3S O02 3.722(5) 2_565
C4S C1S 1.383(4) 2_465
