#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325608.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_4325608
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                99.400(2)
_cell_angle_beta                 112.200(2)
_cell_angle_gamma                95.755(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7478(13)
_cell_length_b                   13.3811(16)
_cell_length_c                   13.8629(16)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.37
_cell_volume                     1792.3(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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13907
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.501
_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         0.335
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.497
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                3511
_reflns_number_total             5132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_13.cif
_cod_data_source_block           phet295
_cod_database_code               4325608
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 0.05599(19) Uani 1 2 d S
O1 O 0.6115(2) 0.41722(16) 0.44599(18) 0.0627(6) Uani 1 1 d .
C1 C 0.7633(5) 0.3729(4) 0.3698(4) 0.0879(13) Uani 1 1 d .
F1 F 0.6622(9) 0.3108(7) 0.2846(9) 0.134(4) Uani 0.50 1 d P
F2 F 0.8468(12) 0.4056(8) 0.3300(9) 0.173(4) Uani 0.50 1 d P
F3 F 0.8182(11) 0.3115(9) 0.4304(8) 0.162(4) Uani 0.50 1 d P
F1A F 0.7037(16) 0.3606(10) 0.2720(9) 0.196(7) Uani 0.50 1 d P
F2A F 0.7589(11) 0.2902(6) 0.3988(11) 0.150(4) Uani 0.50 1 d P
F3A F 0.8904(8) 0.4040(8) 0.3917(9) 0.141(4) Uani 0.50 1 d P
C2 C 0.7072(4) 0.4541(3) 0.4258(3) 0.0608(9) Uani 1 1 d .
C3 C 0.7664(4) 0.5559(3) 0.4466(3) 0.0752(11) Uani 1 1 d .
H3A H 0.8382 0.5722 0.4269 0.090 Uiso 1 1 calc R
C4 C 0.7226(4) 0.6338(3) 0.4956(3) 0.0665(10) Uani 1 1 d .
C5 C 0.7979(6) 0.7441(4) 0.5212(5) 0.0965(15) Uani 1 1 d .
F4 F 0.8802(11) 0.7692(8) 0.6227(7) 0.159(5) Uani 0.50 1 d P
F5 F 0.7123(9) 0.8073(6) 0.4949(8) 0.109(3) Uani 0.50 1 d P
F6 F 0.8814(13) 0.7500(8) 0.4679(10) 0.131(3) Uani 0.50 1 d P
F4A F 0.8244(16) 0.7968(8) 0.6087(12) 0.193(6) Uani 0.50 1 d P
F5A F 0.7201(17) 0.7920(10) 0.4511(14) 0.250(9) Uani 0.50 1 d P
F6A F 0.8948(15) 0.7561(10) 0.4995(14) 0.183(7) Uani 0.50 1 d P
O2 O 0.6267(2) 0.62739(16) 0.52600(18) 0.0646(6) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.0677(2) Uani 1 2 d S
O3 O 0.0155(3) -0.04676(17) 0.1312(2) 0.0735(7) Uani 1 1 d .
C6 C -0.0067(7) -0.0547(4) 0.2909(4) 0.1072(16) Uani 1 1 d .
F7 F 0.0848(13) -0.0985(10) 0.3102(8) 0.171(4) Uani 0.50 1 d P
F8 F -0.0407(13) -0.1470(6) 0.2823(8) 0.136(4) Uani 0.50 1 d P
F9 F -0.0138(14) 0.0133(8) 0.3695(8) 0.138(4) Uani 0.50 1 d P
F7A F 0.1372(11) -0.0347(8) 0.3453(8) 0.154(4) Uani 0.50 1 d P
F8A F -0.1134(14) -0.1414(11) 0.2651(12) 0.202(6) Uani 0.50 1 d P
F9A F -0.0602(14) -0.0179(10) 0.3512(10) 0.165(5) Uani 0.50 1 d P
C7 C -0.0479(4) -0.0180(3) 0.1862(3) 0.0752(11) Uani 1 1 d .
C8 C -0.1497(5) 0.0403(3) 0.1631(3) 0.0893(13) Uani 1 1 d .
H8A H -0.1882 0.0563 0.2123 0.107 Uiso 1 1 calc R
C9 C -0.1970(4) 0.0759(3) 0.0696(3) 0.0710(11) Uani 1 1 d .
C10 C -0.3135(5) 0.1382(4) 0.0473(4) 0.0879(13) Uani 1 1 d .
F10 F -0.3803(9) 0.1203(8) 0.1046(10) 0.145(4) Uani 0.50 1 d P
F11 F -0.2640(11) 0.2326(7) 0.0754(10) 0.164(6) Uani 0.50 1 d P
F12 F -0.3946(9) 0.1165(9) -0.0480(7) 0.150(4) Uani 0.50 1 d P
F10A F -0.3557(14) 0.1596(9) 0.1231(8) 0.154(4) Uani 0.50 1 d P
F11A F -0.2868(12) 0.2194(9) 0.0212(10) 0.145(4) Uani 0.50 1 d P
F12A F -0.4314(11) 0.0822(10) -0.0351(15) 0.216(8) Uani 0.50 1 d P
O4 O -0.1546(2) 0.06482(16) -0.00394(19) 0.0683(7) Uani 1 1 d .
O01 O 0.4052(2) 0.51512(16) 0.32262(18) 0.0696(7) Uani 1 1 d .
N1 N 0.2794(3) 0.52280(19) 0.2686(2) 0.0602(8) Uani 1 1 d .
C01 C 0.2365(4) 0.6240(2) 0.2511(3) 0.0685(10) Uani 1 1 d .
C02 C 0.3070(4) 0.7056(3) 0.3542(3) 0.0912(13) Uani 1 1 d .
H02A H 0.4036 0.7179 0.3726 0.137 Uiso 1 1 calc R
H02B H 0.2896 0.6821 0.4105 0.137 Uiso 1 1 calc R
H02C H 0.2722 0.7682 0.3446 0.137 Uiso 1 1 calc R
C03 C 0.2846(5) 0.6517(3) 0.1661(3) 0.0991(14) Uani 1 1 d .
H03A H 0.3824 0.6696 0.1965 0.149 Uiso 1 1 calc R
H03B H 0.2457 0.7090 0.1417 0.149 Uiso 1 1 calc R
H03C H 0.2559 0.5936 0.1071 0.149 Uiso 1 1 calc R
C04 C 0.0816(4) 0.5936(2) 0.2094(3) 0.0661(10) Uani 1 1 d .
C05 C -0.0024(5) 0.6441(3) 0.1211(3) 0.0970(14) Uani 1 1 d .
H05A H -0.0978 0.6202 0.1010 0.145 Uiso 1 1 calc R
H05B H 0.0198 0.6265 0.0603 0.145 Uiso 1 1 calc R
H05C H 0.0180 0.7175 0.1465 0.145 Uiso 1 1 calc R
C06 C 0.0279(4) 0.6022(3) 0.2978(3) 0.0887(13) Uani 1 1 d .
H06A H -0.0697 0.5825 0.2664 0.133 Uiso 1 1 calc R
H06B H 0.0526 0.6720 0.3380 0.133 Uiso 1 1 calc R
H06C H 0.0672 0.5575 0.3443 0.133 Uiso 1 1 calc R
N2 N 0.0625(3) 0.4811(2) 0.1650(2) 0.0650(8) Uani 1 1 d .
O02 O -0.0535(3) 0.42672(19) 0.1047(2) 0.0855(8) Uani 1 1 d .
C07 C 0.1785(3) 0.4436(2) 0.2073(3) 0.0569(9) Uani 1 1 d .
C08 C 0.1922(3) 0.3375(2) 0.1874(3) 0.0563(9) Uani 1 1 d .
C09 C 0.0934(4) 0.2536(2) 0.1184(3) 0.0648(10) Uani 1 1 d .
H09A H 0.0036 0.2581 0.0777 0.078 Uiso 1 1 calc R
N3 N 0.1427(3) 0.1668(2) 0.1179(2) 0.0664(8) Uani 1 1 d .
N4 N 0.2750(3) 0.1948(2) 0.1878(2) 0.0683(8) Uani 1 1 d .
C041 C 0.3636(5) 0.1178(3) 0.2075(4) 0.1011(15) Uani 1 1 d D
H04A H 0.3106 0.0514 0.1642 0.121 Uiso 1 1 calc R
H04B H 0.4358 0.1346 0.1839 0.121 Uiso 1 1 calc R
C042 C 0.4233(7) 0.1089(4) 0.3134(5) 0.168(3) Uani 1 1 d D
H04C H 0.3542 0.1065 0.3425 0.202 Uiso 1 1 calc R
H04D H 0.4925 0.1693 0.3547 0.202 Uiso 1 1 calc R
C043 C 0.4930(9) 0.0060(8) 0.3254(7) 0.239(5) Uani 1 1 d D
H04E H 0.4574 -0.0362 0.3631 0.287 Uiso 1 1 calc R
H04X H 0.4779 -0.0350 0.2562 0.287 Uiso 1 1 calc R
C044 C 0.6130(11) 0.0416(7) 0.3768(12) 0.320(8) Uani 1 1 d D
H04F H 0.6646 -0.0133 0.3856 0.479 Uiso 1 1 calc R
H04G H 0.6254 0.0799 0.4457 0.479 Uiso 1 1 calc R
H04H H 0.6442 0.0863 0.3399 0.479 Uiso 1 1 calc R
C010 C 0.3078(3) 0.2949(3) 0.2300(3) 0.0674(10) Uani 1 1 d .
H01A H 0.3931 0.3301 0.2794 0.081 Uiso 1 1 calc R
C1S C -0.4783(3) 0.5171(3) -0.0013(3) 0.87(6) Uani 0.50 1 d PRD
C2S C -0.4389(3) 0.5323(3) 0.1085(3) 0.39(2) Uani 0.50 1 d PR
H2SA H -0.4558 0.4761 0.1395 0.467 Uiso 0.50 1 d PR
C3S C -0.3748(3) 0.6290(3) 0.1735(3) 0.83(3) Uani 0.50 1 d PR
H3SA H -0.3476 0.6396 0.2493 1.001 Uiso 0.50 1 d PR
C4S C -0.3503(3) 0.7105(3) 0.1287(3) 0.38(2) Uani 0.50 1 d PR
H4SA H -0.3060 0.7773 0.1735 0.453 Uiso 0.50 1 d PR
C5S C -0.3897(3) 0.6953(3) 0.0188(3) 0.215(9) Uani 0.50 1 d PR
H5SA H -0.3727 0.7515 -0.0121 0.258 Uiso 0.50 1 d PR
C6S C -0.4537(3) 0.5986(3) -0.0461(3) 0.228(11) Uani 0.50 1 d PR
H6SA H -0.4810 0.5880 -0.1220 0.273 Uiso 0.50 1 d PR
C7S C -0.5835(3) 0.4213(3) -0.0350(3) 0.59(5) Uani 0.50 1 d PRD
H7SA H -0.6686 0.4364 -0.0342 0.702 Uiso 0.50 1 d PR
H7SB H -0.5523 0.3726 0.0085 0.702 Uiso 0.50 1 d PR
C8S C -0.5943(3) 0.3846(3) -0.1462(3) 0.86(4) Uani 0.50 1 d PRD
H8SA H -0.6599 0.3219 -0.1793 1.283 Uiso 0.50 1 d PR
H8SB H -0.6231 0.4360 -0.1867 1.283 Uiso 0.50 1 d PR
H8SC H -0.5069 0.3723 -0.1440 1.283 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
O2 Cu1 O2 179.999(1) 2_666 .
O2 Cu1 O1 88.76(10) 2_666 .
O2 Cu1 O1 91.24(10) . .
O2 Cu1 O1 91.24(10) 2_666 2_666
O2 Cu1 O1 88.75(10) . 2_666
O1 Cu1 O1 179.998(2) . 2_666
O2 Cu1 O01 86.32(9) 2_666 2_666
O2 Cu1 O01 93.68(9) . 2_666
O1 Cu1 O01 98.28(9) . 2_666
O1 Cu1 O01 81.72(9) 2_666 2_666
O2 Cu1 O01 93.68(9) 2_666 .
O2 Cu1 O01 86.32(9) . .
O1 Cu1 O01 81.72(9) . .
O1 Cu1 O01 98.28(9) 2_666 .
O01 Cu1 O01 180.0 2_666 .
C2 O1 Cu1 124.2(2) . .
F1A C1 F2A 111.6(9) . .
F1A C1 F3A 105.7(10) . .
F2A C1 F3A 105.3(8) . .
F1A C1 F3 132.3(8) . .
F2A C1 F3 28.4(7) . .
F3A C1 F3 80.0(7) . .
F1A C1 F2 69.8(8) . .
F2A C1 F2 124.9(8) . .
F3A C1 F2 36.6(8) . .
F3 C1 F2 108.8(9) . .
F1A C1 F1 38.0(8) . .
F2A C1 F1 77.6(7) . .
F3A C1 F1 132.8(8) . .
F3 C1 F1 104.2(8) . .
F2 C1 F1 102.7(8) . .
F1A C1 C2 109.9(7) . .
F2A C1 C2 113.2(7) . .
F3A C1 C2 110.6(5) . .
F3 C1 C2 111.8(6) . .
F2 C1 C2 117.3(6) . .
F1 C1 C2 110.9(6) . .
F1A F1 C1 64.3(11) . .
F1A F1 F2A 108.5(14) . .
C1 F1 F2A 48.5(5) . .
F3A F2 C1 71.3(12) . .
F3A F2 F1A 123.6(16) . .
C1 F2 F1A 53.2(6) . .
F2A F3 C1 71.0(16) . .
F2A F3 F3A 116(2) . .
C1 F3 F3A 49.9(5) . .
F1 F1A C1 77.7(14) . .
F1 F1A F2 125.7(18) . .
C1 F1A F2 57.1(7) . .
F3 F2A C1 80.5(15) . .
F3 F2A F1 130(2) . .
C1 F2A F1 53.9(6) . .
F2 F3A C1 72.1(11) . .
F2 F3A F3 112.2(14) . .
C1 F3A F3 50.1(5) . .
O1 C2 C3 128.5(3) . .
O1 C2 C1 113.6(3) . .
C3 C2 C1 117.9(4) . .
O1 C2 Cu1 34.76(16) . .
C3 C2 Cu1 94.0(2) . .
C1 C2 Cu1 147.7(3) . .
C4 C3 C2 122.1(3) . .
C4 C3 Cu1 61.2(2) . .
C2 C3 Cu1 61.0(2) . .
O2 C4 C3 128.3(3) . .
O2 C4 C5 112.7(4) . .
C3 C4 C5 119.0(4) . .
O2 C4 Cu1 34.29(15) . .
C3 C4 Cu1 94.1(2) . .
C5 C4 Cu1 146.9(3) . .
F6A C5 F4A 109.2(11) . .
F6A C5 F5 116.6(11) . .
F4A C5 F5 80.2(9) . .
F6A C5 F4 88.9(10) . .
F4A C5 F4 32.7(10) . .
F5 C5 F4 112.4(8) . .
F6A C5 F5A 96.7(12) . .
F4A C5 F5A 106.3(11) . .
F5 C5 F5A 28.5(10) . .
F4 C5 F5A 135.8(9) . .
F6A C5 F6 16.1(11) . .
F4A C5 F6 123.5(9) . .
F5 C5 F6 109.1(8) . .
F4 C5 F6 105.0(8) . .
F5A C5 F6 85.1(10) . .
F6A C5 C4 116.8(8) . .
F4A C5 C4 117.8(7) . .
F5 C5 C4 111.1(5) . .
F4 C5 C4 108.8(6) . .
F5A C5 C4 107.4(7) . .
F6 C5 C4 110.2(6) . .
F4A F4 C5 66.0(14) . .
F4A F4 F6A 95.6(19) . .
C5 F4 F6A 42.8(6) . .
F5A F5 C5 77.5(19) . .
F5A F5 F4A 121(2) . .
C5 F5 F4A 47.4(6) . .
F4 F4A C5 81.3(16) . .
F4 F4A F5 133(2) . .
C5 F4A F5 52.3(7) . .
F5 F5A C5 74(2) . .
C5 F6A F4 48.3(8) . .
C4 O2 Cu1 124.6(2) . .
O4 Cu2 O4 180.00(12) . 2
O4 Cu2 O3 87.68(10) . 2
O4 Cu2 O3 92.32(10) 2 2
O4 Cu2 O3 92.32(10) . .
O4 Cu2 O3 87.68(10) 2 .
O3 Cu2 O3 180.0 2 .
O4 Cu2 N3 85.45(10) . .
O4 Cu2 N3 94.55(10) 2 .
O3 Cu2 N3 92.77(10) 2 .
O3 Cu2 N3 87.23(10) . .
O4 Cu2 N3 94.55(10) . 2
O4 Cu2 N3 85.45(10) 2 2
O3 Cu2 N3 87.23(10) 2 2
O3 Cu2 N3 92.77(10) . 2
N3 Cu2 N3 180.0 . 2
C7 O3 Cu2 123.9(3) . .
F7 C6 F8 67.0(8) . .
F7 C6 F9A 128.8(9) . .
F8 C6 F9A 100.7(10) . .
F7 C6 F9 118.8(9) . .
F8 C6 F9 120.1(9) . .
F9A C6 F9 24.9(10) . .
F7 C6 F7A 40.3(8) . .
F8 C6 F7A 105.2(9) . .
F9A C6 F7A 110.2(9) . .
F9 C6 F7A 89.0(8) . .
F7 C6 F8A 98.0(10) . .
F8 C6 F8A 31.0(9) . .
F9A C6 F8A 82.1(10) . .
F9 C6 F8A 106.4(10) . .
F7A C6 F8A 135.3(9) . .
F7 C6 C7 115.3(7) . .
F8 C6 C7 115.7(6) . .
F9A C6 C7 114.6(7) . .
F9 C6 C7 112.8(7) . .
F7A C6 C7 109.8(6) . .
F8A C6 C7 102.4(7) . .
F7A F7 C6 84.8(14) . .
F7A F7 F8 138.9(19) . .
C6 F7 F8 58.8(8) . .
F8A F8 C6 90.8(17) . .
F8A F8 F7 145(2) . .
C6 F8 F7 54.2(7) . .
F9A F9 C6 69(2) . .
F7 F7A C6 54.9(10) . .
F8 F8A C6 58.2(15) . .
F8 F8A F9A 88.7(18) . .
C6 F8A F9A 44.2(7) . .
F9 F9A C6 86(3) . .
F9 F9A F8A 138(3) . .
C6 F9A F8A 53.7(7) . .
O3 C7 C8 128.0(4) . .
O3 C7 C6 114.3(4) . .
C8 C7 C6 117.6(4) . .
O3 C7 Cu2 34.95(17) . .
C8 C7 Cu2 93.3(3) . .
C6 C7 Cu2 148.9(4) . .
C7 C8 C9 122.6(4) . .
C7 C8 Cu2 61.6(2) . .
C9 C8 Cu2 61.1(2) . .
O4 C9 C8 127.7(4) . .
O4 C9 C10 112.2(4) . .
C8 C9 C10 120.1(4) . .
O4 C9 Cu2 34.13(17) . .
C8 C9 Cu2 93.6(3) . .
C10 C9 Cu2 146.2(3) . .
F11A C10 F12 80.4(9) . .
F11A C10 F11 31.7(9) . .
F12 C10 F11 110.0(9) . .
F11A C10 F10 129.1(8) . .
F12 C10 F10 108.4(8) . .
F11 C10 F10 107.0(8) . .
F11A C10 F10A 108.3(9) . .
F12 C10 F10A 121.1(9) . .
F11 C10 F10A 83.3(8) . .
F10 C10 F10A 24.0(8) . .
F11A C10 F12A 106.8(10) . .
F12 C10 F12A 28.7(11) . .
F11 C10 F12A 132.2(10) . .
F10 C10 F12A 82.9(9) . .
F10A C10 F12A 101.2(11) . .
F11A C10 C9 112.8(7) . .
F12 C10 C9 112.6(6) . .
F11 C10 C9 109.4(6) . .
F10 C10 C9 109.3(6) . .
F10A C10 C9 115.9(7) . .
F12A C10 C9 110.8(7) . .
F10A F10 C10 79(2) . .
F10A F10 F12A 117(3) . .
C10 F10 F12A 50.8(6) . .
F11A F11 C10 72.9(14) . .
F11A F11 F10A 112.6(18) . .
C10 F11 F10A 49.4(6) . .
F12A F12 C10 87(2) . .
F12A F12 F11A 132(2) . .
C10 F12 F11A 49.7(5) . .
F10 F10A C10 77(2) . .
F10 F10A F11 124(3) . .
C10 F10A F11 47.3(6) . .
F11 F11A C10 75.4(15) . .
F11 F11A F12 122.0(19) . .
C10 F11A F12 49.9(6) . .
F12 F12A C10 63.9(14) . .
F12 F12A F10 106(2) . .
C10 F12A F10 46.3(7) . .
C9 O4 Cu2 124.5(3) . .
N1 O01 Cu1 126.4(2) . .
O01 N1 C07 125.2(3) . .
O01 N1 C01 122.5(3) . .
C07 N1 C01 111.3(3) . .
N1 C01 C02 109.8(3) . .
N1 C01 C04 100.6(3) . .
C02 C01 C04 117.0(3) . .
N1 C01 C03 105.4(3) . .
C02 C01 C03 109.8(3) . .
C04 C01 C03 113.1(3) . .
N2 C04 C01 101.0(3) . .
N2 C04 C05 108.9(3) . .
C01 C04 C05 116.1(3) . .
N2 C04 C06 105.8(3) . .
C01 C04 C06 113.7(3) . .
C05 C04 C06 110.3(3) . .
O02 N2 C07 124.9(3) . .
O02 N2 C04 122.9(3) . .
C07 N2 C04 111.7(3) . .
N1 C07 N2 108.3(3) . .
N1 C07 C08 125.9(3) . .
N2 C07 C08 125.7(3) . .
C010 C08 C09 103.8(3) . .
C010 C08 C07 128.0(3) . .
C09 C08 C07 128.2(3) . .
N3 C09 C08 111.9(3) . .
C09 N3 N4 104.6(3) . .
C09 N3 Cu2 121.8(2) . .
N4 N3 Cu2 133.6(2) . .
C010 N4 N3 112.0(3) . .
C010 N4 C041 127.7(3) . .
N3 N4 C041 120.2(3) . .
C042 C041 N4 115.3(4) . .
C041 C042 C043 112.3(5) . .
C044 C043 C042 102.7(10) . .
N4 C010 C08 107.7(3) . .
C1S C1S C7S 145.1(10) 2_465 2_465
C1S C1S C2S 79.1(6) 2_465 .
C7S C1S C2S 68.2(4) 2_465 .
C1S C1S C6S 147.8(6) 2_465 .
C7S C1S C6S 53.9(4) 2_465 .
C2S C1S C6S 120.0 . .
C1S C1S C2S 74.8(6) 2_465 2_465
C7S C1S C2S 137.1(7) 2_465 2_465
C2S C1S C2S 153.9(3) . 2_465
C6S C1S C2S 83.6(3) . 2_465
C1S C1S C7S 20.9(6) 2_465 .
C7S C1S C7S 166.0(4) 2_465 .
C2S C1S C7S 98.7 . .
C6S C1S C7S 136.5 . .
C2S C1S C7S 55.4(3) 2_465 .
C1S C1S C6S 22.3(4) 2_465 2_465
C7S C1S C6S 133.2(6) 2_465 2_465
C2S C1S C6S 65.37(19) . 2_465
C6S C1S C6S 170.0(2) . 2_465
C2S C1S C6S 89.7(3) 2_465 2_465
C7S C1S C6S 35.10(19) . 2_465
C8S C2S C7S 73.9(4) 2_465 2_465
C8S C2S C3S 12.8(3) 2_465 .
C7S C2S C3S 81.4(3) 2_465 .
C8S C2S C1S 110.4(4) 2_465 .
C7S C2S C1S 39.8(3) 2_465 .
C3S C2S C1S 120.0 . .
C8S C2S C1S 129.9(6) 2_465 2_465
C7S C2S C1S 65.5(3) 2_465 2_465
C3S C2S C1S 141.8(3) . 2_465
C1S C2S C1S 26.1(3) . 2_465
C8S C2S C6S 162.0(6) 2_465 2_465
C7S C2S C6S 111.7(4) 2_465 2_465
C3S C2S C6S 165.2(2) . 2_465
C1S C2S C6S 72.1(2) . 2_465
C1S C2S C6S 47.7(2) 2_465 2_465
C8S C3S C4S 90.2(10) 2_465 .
C8S C3S C2S 38.4(10) 2_465 .
C4S C3S C2S 120.0 . .
C8S C3S C7S 37.3(8) 2_465 2_465
C4S C3S C7S 72.1(2) . 2_465
C2S C3S C7S 48.5(2) . 2_465
C3S C4S C5S 120.0 . .
C3S C4S C8S 15.9(3) . 2_465
C5S C4S C8S 105.5(3) . 2_465
C3S C4S C7S 63.8(2) . 2_465
C5S C4S C7S 56.7(2) . 2_465
C8S C4S C7S 50.9(2) 2_465 2_465
C6S C5S C4S 120.0 . .
C6S C5S C7S 43.1(2) . 2_465
C4S C5S C7S 77.6(2) . 2_465
C7S C6S C5S 79.6(3) 2_465 .
C7S C6S C1S 42.0(3) 2_465 .
C5S C6S C1S 120.0 . .
C7S C6S C2S 90.7(4) 2_465 2_465
C5S C6S C2S 165.2(2) . 2_465
C1S C6S C2S 48.8(2) . 2_465
C7S C6S C1S 49.8(3) 2_465 2_465
C5S C6S C1S 124.62(19) . 2_465
C1S C6S C1S 10.0(2) . 2_465
C2S C6S C1S 42.53(15) 2_465 2_465
C1S C7S C6S 84.0(5) 2_465 2_465
C1S C7S C2S 72.0(4) 2_465 2_465
C6S C7S C2S 150.9(6) 2_465 2_465
C1S C7S C8S 113.5(4) 2_465 .
C6S C7S C8S 141.8(3) 2_465 .
C2S C7S C8S 45.4(3) 2_465 .
C1S C7S C1S 14.0(4) 2_465 .
C6S C7S C1S 95.1(3) 2_465 .
C2S C7S C1S 59.1(3) 2_465 .
C8S C7S C1S 99.5 . .
C1S C7S C5S 138.5(6) 2_465 2_465
C6S C7S C5S 57.3(3) 2_465 2_465
C2S C7S C5S 137.4(5) 2_465 2_465
C8S C7S C5S 92.6(2) . 2_465
C1S C7S C5S 144.2(2) . 2_465
C1S C7S C3S 120.7(6) 2_465 2_465
C6S C7S C3S 143.4(5) 2_465 2_465
C2S C7S C3S 50.1(2) 2_465 2_465
C8S C7S C3S 9.3(2) . 2_465
C1S C7S C3S 106.9(2) . 2_465
C5S C7S C3S 89.5(3) 2_465 2_465
C1S C7S C4S 156.0(6) 2_465 2_465
C6S C7S C4S 102.3(4) 2_465 2_465
C2S C7S C4S 93.9(3) 2_465 2_465
C8S C7S C4S 48.7(2) . 2_465
C1S C7S C4S 143.6(2) . 2_465
C5S C7S C4S 45.65(17) 2_465 2_465
C3S C7S C4S 44.14(15) 2_465 2_465
C3S C8S C2S 128.8(12) 2_465 2_465
C3S C8S C4S 73.9(10) 2_465 2_465
C2S C8S C4S 140.7(6) 2_465 2_465
C3S C8S C7S 133.4(10) 2_465 .
C2S C8S C7S 60.7(4) 2_465 .
C4S C8S C7S 80.4(3) 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 1.963(2) 2_666
Cu1 O2 1.963(2) .
Cu1 O1 1.975(2) .
Cu1 O1 1.975(2) 2_666
Cu1 O01 2.332(2) 2_666
Cu1 O01 2.332(2) .
O1 C2 1.241(4) .
C1 F1A 1.236(11) .
C1 F2A 1.241(10) .
C1 F3A 1.289(9) .
C1 F3 1.294(11) .
C1 F2 1.295(11) .
C1 F1 1.340(10) .
C1 C2 1.534(5) .
F1 F1A 0.843(18) .
F1 F2A 1.619(15) .
F2 F3A 0.811(17) .
F2 F1A 1.448(16) .
F3 F2A 0.625(16) .
F3 F3A 1.661(15) .
C2 C3 1.379(5) .
C3 C4 1.370(5) .
C4 O2 1.253(4) .
C4 C5 1.527(5) .
C5 F6A 1.193(15) .
C5 F4A 1.212(12) .
C5 F5 1.303(11) .
C5 F4 1.312(10) .
C5 F5A 1.323(15) .
C5 F6 1.366(15) .
F4 F4A 0.72(2) .
F4 F6A 1.76(2) .
F5 F5A 0.65(2) .
F5 F4A 1.622(18) .
Cu2 O4 1.937(2) .
Cu2 O4 1.937(2) 2
Cu2 O3 1.973(2) 2
Cu2 O3 1.973(2) .
Cu2 N3 2.497(3) .
Cu2 N3 2.497(3) 2
O3 C7 1.241(4) .
C6 F7 1.162(12) .
C6 F8 1.224(11) .
C6 F9A 1.247(13) .
C6 F9 1.331(13) .
C6 F7A 1.415(12) .
C6 F8A 1.440(15) .
C6 C7 1.529(6) .
F7 F7A 0.919(15) .
F7 F8 1.318(16) .
F8 F8A 0.74(2) .
F9 F9A 0.56(2) .
F8A F9A 1.770(18) .
C7 C8 1.377(5) .
C8 C9 1.385(5) .
C9 O4 1.259(4) .
C9 C10 1.537(5) .
C10 F11A 1.240(11) .
C10 F12 1.243(9) .
C10 F11 1.256(10) .
C10 F10 1.289(12) .
C10 F10A 1.296(12) .
C10 F12A 1.382(13) .
F10 F10A 0.537(18) .
F10 F12A 1.77(2) .
F11 F11A 0.681(19) .
F11 F10A 1.696(17) .
F12 F12A 0.67(2) .
F12 F11A 1.602(15) .
O01 N1 1.298(3) .
N1 C07 1.342(4) .
N1 C01 1.501(4) .
C01 C02 1.522(5) .
C01 C04 1.527(5) .
C01 C03 1.535(5) .
C04 N2 1.492(4) .
C04 C05 1.526(5) .
C04 C06 1.532(5) .
N2 O02 1.271(3) .
N2 C07 1.349(4) .
C07 C08 1.435(4) .
C08 C010 1.384(4) .
C08 C09 1.395(4) .
C09 N3 1.324(4) .
N3 N4 1.355(4) .
N4 C010 1.324(4) .
N4 C041 1.461(4) .
C041 C042 1.394(6) .
C042 C043 1.635(9) .
C043 C044 1.213(10) .
C1S C1S 0.635(7) 2_465
C1S C7S 0.936(7) 2_465
C1S C2S 1.3900 .
C1S C6S 1.3901 .
C1S C2S 1.414(6) 2_465
C1S C7S 1.5010 .
C1S C6S 1.957(7) 2_465
C2S C8S 1.107(6) 2_465
C2S C7S 1.357(7) 2_465
C2S C3S 1.3900 .
C2S C1S 1.414(6) 2_465
C2S C6S 1.869(7) 2_465
C3S C8S 0.396(7) 2_465
C3S C4S 1.3900 .
C3S C7S 1.791(7) 2_465
C4S C5S 1.3900 .
C4S C8S 1.446(7) 2_465
C4S C7S 1.899(6) 2_465
C5S C6S 1.3899 .
C5S C7S 1.625(7) 2_465
C6S C7S 1.129(7) 2_465
C6S C2S 1.869(7) 2_465
C6S C1S 1.957(7) 2_465
C7S C1S 0.936(7) 2_465
C7S C6S 1.129(7) 2_465
C7S C2S 1.357(7) 2_465
C7S C8S 1.4950 .
C7S C5S 1.625(7) 2_465
C7S C3S 1.791(7) 2_465
C7S C4S 1.899(6) 2_465
C8S C3S 0.396(7) 2_465
C8S C2S 1.107(6) 2_465
C8S C4S 1.446(7) 2_465
