#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325650.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_4325650
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                99.132(8)
_cell_angle_beta                 111.527(7)
_cell_angle_gamma                96.690(8)
_cell_formula_units_Z            2
_cell_length_a                   10.738(5)
_cell_length_b                   13.381(6)
_cell_length_c                   13.600(6)
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.51
_cell_volume                     1762.0(14)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17741
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                4236
_reflns_number_total             7220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_55.cif
_cod_data_source_block           ettol240
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325650
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 0.0000 0.0000 0.04392(18) Uani 1 2 d S
O1 O 0.3873(2) 0.08296(18) 0.05322(19) 0.0509(6) Uani 1 1 d .
C1 C 0.2355(5) 0.1281(4) 0.1306(4) 0.0707(12) Uani 1 1 d .
F1 F 0.1578(9) 0.0932(6) 0.1756(8) 0.113(3) Uani 0.50 1 d P
F2 F 0.3418(10) 0.1890(8) 0.2157(9) 0.117(4) Uani 0.50 1 d P
F3 F 0.1863(12) 0.1893(9) 0.0707(9) 0.153(5) Uani 0.50 1 d P
F1A F 0.1013(8) 0.0975(7) 0.1045(9) 0.119(3) Uani 0.50 1 d P
F2A F 0.2963(14) 0.1484(12) 0.2287(9) 0.179(7) Uani 0.50 1 d P
F3A F 0.2319(11) 0.2077(6) 0.0925(10) 0.114(4) Uani 0.50 1 d P
C2 C 0.2918(4) 0.0463(3) 0.0751(3) 0.0512(9) Uani 1 1 d .
C3 C 0.2322(4) -0.0544(3) 0.0556(3) 0.0600(10) Uani 1 1 d .
H3A H 0.1587 -0.0711 0.0756 0.072 Uiso 1 1 calc R
C4 C 0.2778(4) -0.1327(3) 0.0066(3) 0.0526(10) Uani 1 1 d .
C5 C 0.2023(5) -0.2443(3) -0.0148(5) 0.0755(13) Uani 1 1 d .
F4 F 0.2926(14) -0.3076(8) 0.0164(14) 0.120(4) Uani 0.50 1 d P
F5 F 0.1266(12) -0.2734(8) -0.1184(8) 0.130(5) Uani 0.50 1 d P
F6 F 0.1263(12) -0.2557(9) 0.0363(10) 0.133(4) Uani 0.50 1 d P
F4A F 0.0977(10) -0.2521(10) 0.0104(14) 0.141(6) Uani 0.50 1 d P
F5A F 0.2778(15) -0.2937(11) 0.0401(16) 0.171(8) Uani 0.50 1 d P
F6A F 0.1698(16) -0.2972(9) -0.1087(12) 0.155(6) Uani 0.50 1 d P
O2 O 0.3720(2) -0.12648(18) -0.02514(19) 0.0507(6) Uani 1 1 d .
Cu2 Cu 1.0000 0.5000 0.5000 0.05177(19) Uani 1 2 d S
O3 O 1.1534(2) 0.43824(18) 0.4993(2) 0.0521(6) Uani 1 1 d .
C6 C 1.3094(5) 0.3672(4) 0.4444(4) 0.0692(12) Uani 1 1 d .
F7 F 1.4237(12) 0.4197(12) 0.5257(14) 0.172(7) Uani 0.50 1 d P
F8 F 1.3531(11) 0.3497(9) 0.3691(8) 0.130(3) Uani 0.50 1 d P
F9 F 1.2752(12) 0.2827(8) 0.4643(11) 0.119(3) Uani 0.50 1 d P
F7A F 1.3973(11) 0.3971(11) 0.5403(8) 0.116(4) Uani 0.50 1 d P
F8A F 1.3675(9) 0.3778(10) 0.3727(12) 0.123(4) Uani 0.50 1 d P
F9A F 1.2670(12) 0.2691(8) 0.4272(11) 0.118(5) Uani 0.50 1 d P
C7 C 1.1934(4) 0.4274(3) 0.4238(3) 0.0522(10) Uani 1 1 d .
C8 C 1.1425(4) 0.4605(3) 0.3282(4) 0.0665(11) Uani 1 1 d .
H8A H 1.1779 0.4429 0.2754 0.080 Uiso 1 1 calc R
C9 C 1.0417(4) 0.5184(3) 0.3074(3) 0.0580(10) Uani 1 1 d .
C10 C 0.9959(6) 0.5542(4) 0.2016(4) 0.0830(14) Uani 1 1 d .
F10 F 1.0468(12) 0.5185(8) 0.1342(9) 0.143(4) Uani 0.50 1 d P
F11 F 1.0214(12) 0.6476(5) 0.2090(8) 0.103(3) Uani 0.50 1 d P
F12 F 0.8591(11) 0.5223(7) 0.1489(8) 0.123(4) Uani 0.50 1 d P
F10A F 1.0865(13) 0.6465(10) 0.2218(10) 0.166(6) Uani 0.50 1 d P
F11A F 0.8791(14) 0.5824(10) 0.1734(9) 0.139(4) Uani 0.50 1 d P
F12A F 1.0089(14) 0.4884(7) 0.1250(8) 0.120(4) Uani 0.50 1 d P
O4 O 0.9812(3) 0.54777(18) 0.3667(2) 0.0563(7) Uani 1 1 d .
O01 O 0.5917(2) -0.01407(19) 0.1787(2) 0.0562(7) Uani 1 1 d .
N1 N 0.7160(3) -0.0213(2) 0.2317(2) 0.0496(8) Uani 1 1 d .
C01 C 0.7570(4) -0.1230(3) 0.2508(3) 0.0587(10) Uani 1 1 d .
C02 C 0.7102(5) -0.1482(3) 0.3386(4) 0.0804(14) Uani 1 1 d .
H02A H 0.6115 -0.1668 0.3088 0.121 Uiso 1 1 calc R
H02B H 0.7400 -0.0883 0.3979 0.121 Uiso 1 1 calc R
H02C H 0.7492 -0.2054 0.3649 0.121 Uiso 1 1 calc R
C03 C 0.6850(5) -0.2054(3) 0.1471(3) 0.0754(13) Uani 1 1 d .
H03A H 0.5878 -0.2184 0.1300 0.113 Uiso 1 1 calc R
H03B H 0.7198 -0.2684 0.1569 0.113 Uiso 1 1 calc R
H03C H 0.7015 -0.1820 0.0883 0.113 Uiso 1 1 calc R
C04 C 0.9122(4) -0.0926(3) 0.2892(3) 0.0575(10) Uani 1 1 d .
C05 C 0.9642(5) -0.1028(3) 0.1983(3) 0.0737(13) Uani 1 1 d .
H05A H 1.0627 -0.0822 0.2291 0.111 Uiso 1 1 calc R
H05B H 0.9243 -0.0588 0.1498 0.111 Uiso 1 1 calc R
H05C H 0.9387 -0.1739 0.1584 0.111 Uiso 1 1 calc R
C06 C 0.9971(5) -0.1429(3) 0.3783(3) 0.0803(14) Uani 1 1 d .
H06A H 1.0933 -0.1183 0.3970 0.121 Uiso 1 1 calc R
H06B H 0.9756 -0.2172 0.3525 0.121 Uiso 1 1 calc R
H06C H 0.9763 -0.1251 0.4418 0.121 Uiso 1 1 calc R
N2 N 0.9328(3) 0.0204(2) 0.3324(2) 0.0514(8) Uani 1 1 d .
O02 O 1.0493(3) 0.0753(2) 0.3910(2) 0.0683(8) Uani 1 1 d .
C07 C 0.8183(4) 0.0569(3) 0.2915(3) 0.0468(9) Uani 1 1 d .
C08 C 0.8062(3) 0.1632(3) 0.3114(3) 0.0435(8) Uani 1 1 d .
C09 C 0.9075(4) 0.2478(3) 0.3805(3) 0.0526(9) Uani 1 1 d .
H09A H 0.9983 0.2435 0.4206 0.063 Uiso 1 1 calc R
N3 N 0.8592(3) 0.3339(2) 0.3819(2) 0.0509(8) Uani 1 1 d .
N4 N 0.7265(3) 0.3056(2) 0.3120(2) 0.0536(8) Uani 1 1 d .
C041 C 0.6391(4) 0.3838(3) 0.2916(4) 0.0738(13) Uani 1 1 d .
H04A H 0.5721 0.3722 0.3237 0.089 Uiso 1 1 calc R
H04B H 0.6960 0.4521 0.3287 0.089 Uiso 1 1 calc R
C042 C 0.5692(6) 0.3842(4) 0.1818(5) 0.120(2) Uani 1 1 d D
H04C H 0.4953 0.3239 0.1466 0.144 Uiso 1 1 calc R
H04D H 0.6316 0.3827 0.1443 0.144 Uiso 1 1 calc R
C043 C 0.5060(9) 0.4928(8) 0.1780(7) 0.203(5) Uani 1 1 d D
H04E H 0.5110 0.5265 0.2492 0.244 Uiso 1 1 calc R
H04F H 0.5512 0.5416 0.1494 0.244 Uiso 1 1 calc R
C044 C 0.3742(10) 0.4510(7) 0.1073(12) 0.286(7) Uani 1 1 d D
H04G H 0.3212 0.5053 0.0965 0.430 Uiso 1 1 calc R
H04H H 0.3345 0.4009 0.1371 0.430 Uiso 1 1 calc R
H04I H 0.3737 0.4174 0.0385 0.430 Uiso 1 1 calc R
C010 C 0.6909(3) 0.2043(2) 0.2698(3) 0.0521(10) Uani 1 1 d .
H01A H 0.6039 0.1680 0.2211 0.063 Uiso 1 1 calc R
C1S C 0.5858(3) 0.1339(2) 0.5440(3) 0.163(6) Uiso 0.50 1 d PRD
C2S C 0.5076(3) 0.0961(2) 0.4342(3) 0.175(6) Uiso 0.50 1 d PR
H2SA H 0.5003 0.1405 0.3842 0.210 Uiso 0.50 1 d PR
C3S C 0.4399(3) -0.0061(2) 0.3967(3) 0.140(5) Uiso 0.50 1 d PR
H3SA H 0.3859 -0.0322 0.3209 0.168 Uiso 0.50 1 d PR
C4S C 0.4505(3) -0.0705(2) 0.4690(3) 0.178(7) Uiso 0.50 1 d PRD
C5S C 0.5287(3) -0.0327(2) 0.5788(3) 0.171(7) Uiso 0.50 1 d PR
H5SA H 0.5360 -0.0771 0.6288 0.205 Uiso 0.50 1 d PR
C6S C 0.5964(3) 0.0695(2) 0.6163(3) 0.177(7) Uiso 0.50 1 d PR
H6SA H 0.6504 0.0956 0.6921 0.212 Uiso 0.50 1 d PR
C7S C 0.3813(3) -0.1819(2) 0.4656(3) 0.197(8) Uiso 0.50 1 d PRD
H7SA H 0.4199 -0.1974 0.5359 0.295 Uiso 0.50 1 d PR
H7SB H 0.2851 -0.1853 0.4449 0.295 Uiso 0.50 1 d PR
H7SC H 0.3968 -0.2312 0.4138 0.295 Uiso 0.50 1 d PR
C8S C 0.6466(3) 0.2366(2) 0.6154(3) 0.172(6) Uiso 0.50 1 d PRD
H8SA H 0.7254 0.2357 0.6782 0.206 Uiso 0.50 1 d PR
H8SB H 0.5821 0.2683 0.6367 0.206 Uiso 0.50 1 d PR
C9S C 0.6820(3) 0.2845(2) 0.5361(3) 0.209(8) Uiso 0.50 1 d PRD
H9SA H 0.7250 0.3554 0.5684 0.313 Uiso 0.50 1 d PR
H9SB H 0.7434 0.2484 0.5149 0.313 Uiso 0.50 1 d PR
H9SC H 0.6006 0.2809 0.4736 0.313 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_655 .
O2 Cu1 O1 89.16(10) 2_655 .
O2 Cu1 O1 90.84(10) . .
O2 Cu1 O1 90.84(10) 2_655 2_655
O2 Cu1 O1 89.16(10) . 2_655
O1 Cu1 O1 180.00(8) . 2_655
O2 Cu1 O01 86.32(9) 2_655 2_655
O2 Cu1 O01 93.68(9) . 2_655
O1 Cu1 O01 97.71(10) . 2_655
O1 Cu1 O01 82.29(10) 2_655 2_655
O2 Cu1 O01 93.68(9) 2_655 .
O2 Cu1 O01 86.32(9) . .
O1 Cu1 O01 82.29(10) . .
O1 Cu1 O01 97.71(10) 2_655 .
O01 Cu1 O01 180.0 2_655 .
C2 O1 Cu1 124.4(2) . .
F2A C1 F3A 111.8(10) . .
F2A C1 F3 127.4(9) . .
F3A C1 F3 21.9(8) . .
F2A C1 F1 69.9(8) . .
F3A C1 F1 126.9(8) . .
F3 C1 F1 113.7(8) . .
F2A C1 F1A 109.8(9) . .
F3A C1 F1A 99.3(8) . .
F3 C1 F1A 79.1(7) . .
F1 C1 F1A 42.1(5) . .
F2A C1 F2 34.6(10) . .
F3A C1 F2 83.5(8) . .
F3 C1 F2 104.1(8) . .
F1 C1 F2 102.6(7) . .
F1A C1 F2 136.4(7) . .
F2A C1 C2 111.8(7) . .
F3A C1 C2 112.5(7) . .
F3 C1 C2 112.2(7) . .
F1 C1 C2 115.2(5) . .
F1A C1 C2 111.0(5) . .
F2 C1 C2 107.6(6) . .
F1A F1 C1 72.1(9) . .
F1A F1 F2A 121.9(12) . .
C1 F1 F2A 52.8(6) . .
F2A F2 C1 63.5(12) . .
F2A F2 F3A 102.5(15) . .
C1 F2 F3A 45.9(5) . .
C1 F3 F1A 52.5(6) . .
F1 F1A C1 65.8(8) . .
F1 F1A F3 106.8(10) . .
C1 F1A F3 48.4(5) . .
F2 F2A C1 82.0(15) . .
F2 F2A F1 135.3(18) . .
C1 F2A F1 57.4(7) . .
C1 F3A F2 50.6(6) . .
O1 C2 C3 128.6(4) . .
O1 C2 C1 113.6(3) . .
C3 C2 C1 117.8(4) . .
C2 C3 C4 121.3(4) . .
O2 C4 C3 128.9(3) . .
O2 C4 C5 113.3(4) . .
C3 C4 C5 117.8(4) . .
F5A C5 F6 89.3(12) . .
F5A C5 F6A 101.4(12) . .
F6 C5 F6A 120.9(9) . .
F5A C5 F5 126.1(11) . .
F6 C5 F5 108.2(9) . .
F6A C5 F5 26.1(11) . .
F5A C5 F4A 105.0(12) . .
F6 C5 F4A 17.5(11) . .
F6A C5 F4A 109.2(10) . .
F5 C5 F4A 92.4(9) . .
F5A C5 F4 18.5(16) . .
F6 C5 F4 105.1(11) . .
F6A C5 F4 85.0(10) . .
F5 C5 F4 110.7(10) . .
F4A C5 F4 119.0(10) . .
F5A C5 C4 110.1(8) . .
F6 C5 C4 114.5(6) . .
F6A C5 C4 115.4(7) . .
F5 C5 C4 107.8(6) . .
F4A C5 C4 114.4(7) . .
F4 C5 C4 110.5(7) . .
F6A F5 C5 72.2(19) . .
C5 F6 F5A 44.4(8) . .
C5 F5A F6 46.3(7) . .
F5 F6A C5 82(2) . .
C4 O2 Cu1 124.7(2) . .
O3 Cu2 O3 179.998(1) . 2_766
O3 Cu2 O4 88.05(11) . 2_766
O3 Cu2 O4 91.95(11) 2_766 2_766
O3 Cu2 O4 91.95(11) . .
O3 Cu2 O4 88.05(11) 2_766 .
O4 Cu2 O4 180.000(2) 2_766 .
O3 Cu2 N3 94.74(10) . 2_766
O3 Cu2 N3 85.26(10) 2_766 2_766
O4 Cu2 N3 87.00(11) 2_766 2_766
O4 Cu2 N3 93.00(11) . 2_766
O3 Cu2 N3 85.26(10) . .
O3 Cu2 N3 94.74(10) 2_766 .
O4 Cu2 N3 92.99(11) 2_766 .
O4 Cu2 N3 87.01(10) . .
N3 Cu2 N3 179.999(2) 2_766 .
C7 O3 Cu2 125.4(3) . .
F9 C6 F7A 90.2(9) . .
F9 C6 F8 108.0(9) . .
F7A C6 F8 117.3(8) . .
F9 C6 F9A 21.6(11) . .
F7A C6 F9A 108.2(10) . .
F8 C6 F9A 88.7(9) . .
F9 C6 F8A 123.8(9) . .
F7A C6 F8A 110.5(9) . .
F8 C6 F8A 16.2(9) . .
F9A C6 F8A 104.8(9) . .
F9 C6 F7 109.6(10) . .
F7A C6 F7 22.1(13) . .
F8 C6 F7 100.1(10) . .
F9A C6 F7 124.2(10) . .
F8A C6 F7 90.4(9) . .
F9 C6 C7 110.3(7) . .
F7A C6 C7 111.5(6) . .
F8 C6 C7 116.3(7) . .
F9A C6 C7 112.5(6) . .
F8A C6 C7 109.2(7) . .
F7 C6 C7 112.1(7) . .
F7A F7 C6 71(2) . .
C6 F9 F7A 45.2(6) . .
F7 F7A C6 87(3) . .
F7 F7A F9 126(3) . .
C6 F7A F9 44.6(6) . .
O3 C7 C8 127.5(4) . .
O3 C7 C6 112.4(4) . .
C8 C7 C6 120.1(4) . .
C9 C8 C7 122.4(4) . .
O4 C9 C8 127.9(4) . .
O4 C9 C10 113.6(4) . .
C8 C9 C10 118.4(4) . .
F11 C10 F11A 74.9(8) . .
F11 C10 F10 102.5(9) . .
F11A C10 F10 123.9(8) . .
F11 C10 F12A 121.4(8) . .
F11A C10 F12A 114.1(9) . .
F10 C10 F12A 22.3(9) . .
F11 C10 F12 107.7(8) . .
F11A C10 F12 34.7(7) . .
F10 C10 F12 105.4(9) . .
F12A C10 F12 87.5(8) . .
F11 C10 F10A 28.0(9) . .
F11A C10 F10A 102.8(9) . .
F10 C10 F10A 85.6(9) . .
F12A C10 F10A 107.6(9) . .
F12 C10 F10A 134.5(8) . .
F11 C10 C9 116.0(6) . .
F11A C10 C9 115.0(6) . .
F10 C10 C9 115.7(6) . .
F12A C10 C9 111.0(6) . .
F12 C10 C9 108.7(6) . .
F10A C10 C9 105.2(6) . .
F12A F10 C10 82(3) . .
F10A F11 C10 90.9(16) . .
F10A F11 F11A 145.2(18) . .
C10 F11 F11A 54.4(6) . .
F11A F12 C10 68.1(14) . .
F11 F10A C10 61.1(14) . .
F12 F11A C10 77.2(15) . .
F12 F11A F11 125(2) . .
C10 F11A F11 50.7(6) . .
F10 F12A C10 76(2) . .
C9 O4 Cu2 123.6(3) . .
N1 O01 Cu1 125.7(2) . .
O01 N1 C07 125.9(3) . .
O01 N1 C01 122.3(3) . .
C07 N1 C01 110.8(3) . .
N1 C01 C02 105.4(3) . .
N1 C01 C03 109.6(3) . .
C02 C01 C03 110.4(4) . .
N1 C01 C04 100.3(3) . .
C02 C01 C04 113.9(3) . .
C03 C01 C04 116.2(4) . .
N2 C04 C05 105.6(3) . .
N2 C04 C06 109.7(3) . .
C05 C04 C06 109.5(3) . .
N2 C04 C01 100.6(3) . .
C05 C04 C01 114.5(3) . .
C06 C04 C01 116.0(3) . .
O02 N2 C07 124.9(3) . .
O02 N2 C04 122.7(3) . .
C07 N2 C04 111.9(3) . .
N1 C07 N2 109.1(3) . .
N1 C07 C08 125.2(3) . .
N2 C07 C08 125.6(3) . .
C010 C08 C09 104.6(3) . .
C010 C08 C07 127.5(3) . .
C09 C08 C07 127.8(3) . .
N3 C09 C08 111.5(3) . .
C09 N3 N4 104.8(3) . .
C09 N3 Cu2 122.2(2) . .
N4 N3 Cu2 132.9(2) . .
C010 N4 N3 112.3(3) . .
C010 N4 C041 127.6(3) . .
N3 N4 C041 120.1(3) . .
C042 C041 N4 114.9(4) . .
C041 C042 C043 106.8(5) . .
C044 C043 C042 98.6(9) . .
N4 C010 C08 106.8(3) . .
C7S C1S C4S 157.6(10) 2_656 2_656
C7S C1S C6S 145.1(5) 2_656 .
C4S C1S C6S 51.3(5) 2_656 .
C7S C1S C2S 92.7(5) 2_656 .
C4S C1S C2S 68.7(5) 2_656 .
C6S C1S C2S 120.0 . .
C7S C1S C8S 49.4(5) 2_656 .
C4S C1S C8S 152.7(5) 2_656 .
C6S C1S C8S 103.2 . .
C2S C1S C8S 135.6 . .
C7S C1S C5S 117.1(6) 2_656 2_656
C4S C1S C5S 43.6(3) 2_656 2_656
C6S C1S C5S 94.9(2) . 2_656
C2S C1S C5S 25.1(2) . 2_656
C8S C1S C5S 159.0(2) . 2_656
C7S C1S C3S 161.4(7) 2_656 2_656
C4S C1S C3S 32.2(3) 2_656 2_656
C6S C1S C3S 19.10(18) . 2_656
C2S C1S C3S 100.90(18) . 2_656
C8S C1S C3S 121.88(18) . 2_656
C5S C1S C3S 75.8(2) 2_656 2_656
C5S C2S C4S 75.0(5) 2_656 2_656
C5S C2S C3S 8.7(5) 2_656 .
C4S C2S C3S 83.6(3) 2_656 .
C5S C2S C1S 111.3(5) 2_656 .
C4S C2S C1S 36.4(3) 2_656 .
C3S C2S C1S 120.0 . .
C5S C2S C7S 138.1(7) 2_656 2_656
C4S C2S C7S 63.6(3) 2_656 2_656
C3S C2S C7S 146.7(2) . 2_656
C1S C2S C7S 27.7(2) . 2_656
C5S C3S C6S 158.0(11) 2_656 2_656
C5S C3S C2S 13.3(7) 2_656 .
C6S C3S C2S 171.3(5) 2_656 .
C5S C3S C4S 106.7(7) 2_656 .
C6S C3S C4S 51.3(5) 2_656 .
C2S C3S C4S 120.0 . .
C5S C3S C4S 33.8(5) 2_656 2_656
C6S C3S C4S 124.3(6) 2_656 2_656
C2S C3S C4S 47.0(2) . 2_656
C4S C3S C4S 73.0(2) . 2_656
C5S C3S C1S 125.8(8) 2_656 2_656
C6S C3S C1S 32.2(3) 2_656 2_656
C2S C3S C1S 139.10(18) . 2_656
C4S C3S C1S 19.10(18) . 2_656
C4S C3S C1S 92.1(3) 2_656 2_656
C1S C4S C6S 90.8(5) 2_656 2_656
C1S C4S C2S 75.0(5) 2_656 2_656
C6S C4S C2S 165.8(6) 2_656 2_656
C1S C4S C5S 111.3(5) 2_656 .
C6S C4S C5S 157.9(3) 2_656 .
C2S C4S C5S 36.4(3) 2_656 .
C1S C4S C3S 128.7(5) 2_656 .
C6S C4S C3S 37.9(3) 2_656 .
C2S C4S C3S 156.3(3) 2_656 .
C5S C4S C3S 120.0 . .
C1S C4S C7S 10.5(5) 2_656 .
C6S C4S C7S 99.3(3) 2_656 .
C2S C4S C7S 66.5(3) 2_656 .
C5S C4S C7S 102.7 . .
C3S C4S C7S 136.9 . .
C1S C4S C5S 147.8(7) 2_656 2_656
C6S C4S C5S 57.0(3) 2_656 2_656
C2S C4S C5S 137.2(5) 2_656 2_656
C5S C4S C5S 100.9(2) . 2_656
C3S C4S C5S 19.1(2) . 2_656
C7S C4S C5S 155.6(2) . 2_656
C1S C4S C3S 124.3(6) 2_656 2_656
C6S C4S C3S 144.9(5) 2_656 2_656
C2S C4S C3S 49.3(2) 2_656 2_656
C5S C4S C3S 13.0(2) . 2_656
C3S C4S C3S 107.0(2) . 2_656
C7S C4S C3S 115.6(2) . 2_656
C5S C4S C3S 87.9(3) 2_656 2_656
C1S C4S C4S 167.5(7) 2_656 2_656
C6S C4S C4S 101.7(4) 2_656 2_656
C2S C4S C4S 92.5(3) 2_656 2_656
C5S C4S C4S 56.2(2) . 2_656
C3S C4S C4S 63.8(2) . 2_656
C7S C4S C4S 158.1(2) . 2_656
C5S C4S C4S 44.69(16) 2_656 2_656
C3S C4S C4S 43.22(14) 2_656 2_656
C3S C5S C2S 158.0(11) 2_656 2_656
C3S C5S C4S 133.3(7) 2_656 .
C2S C5S C4S 68.7(5) 2_656 .
C3S C5S C6S 13.3(7) 2_656 .
C2S C5S C6S 171.3(5) 2_656 .
C4S C5S C6S 120.0 . .
C3S C5S C4S 54.2(6) 2_656 2_656
C2S C5S C4S 147.8(7) 2_656 2_656
C4S C5S C4S 79.1(2) . 2_656
C6S C5S C4S 40.9(2) . 2_656
C3S C5S C1S 158.3(9) 2_656 2_656
C2S C5S C1S 43.6(3) 2_656 2_656
C4S C5S C1S 25.1(2) . 2_656
C6S C5S C1S 145.1(2) . 2_656
C4S C5S C1S 104.2(4) 2_656 2_656
C3S C6S C4S 90.8(5) 2_656 2_656
C3S C6S C5S 8.7(5) 2_656 .
C4S C6S C5S 82.1(3) 2_656 .
C3S C6S C1S 128.7(5) 2_656 .
C4S C6S C1S 37.9(3) 2_656 .
C5S C6S C1S 120.0 . .
C1S C7S C8S 100.5(7) 2_656 2_656
C1S C7S C9S 168.7(8) 2_656 2_656
C8S C7S C9S 68.4(3) 2_656 2_656
C1S C7S C4S 11.9(5) 2_656 .
C8S C7S C4S 112.3(3) 2_656 .
C9S C7S C4S 179.3(3) 2_656 .
C1S C7S C2S 59.6(4) 2_656 2_656
C8S C7S C2S 149.0(6) 2_656 2_656
C9S C7S C2S 129.5(5) 2_656 2_656
C4S C7S C2S 49.8(2) . 2_656
C7S C8S C1S 30.1(3) 2_656 .
C7S C8S C9S 66.1(3) 2_656 .
C1S C8S C9S 96.2 . .
C7S C9S C8S 45.6(3) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.949(2) 2_655
Cu1 O2 1.949(2) .
Cu1 O1 1.980(3) .
Cu1 O1 1.980(3) 2_655
Cu1 O01 2.311(3) 2_655
Cu1 O01 2.311(3) .
O1 C2 1.239(4) .
C1 F2A 1.219(11) .
C1 F3A 1.255(11) .
C1 F3 1.269(11) .
C1 F1 1.290(9) .
C1 F1A 1.346(9) .
C1 F2 1.350(10) .
C1 C2 1.535(6) .
F1 F1A 0.949(11) .
F1 F2A 1.438(15) .
F2 F2A 0.77(2) .
F2 F3A 1.736(16) .
F3 F1A 1.667(15) .
C2 C3 1.363(5) .
C3 C4 1.385(5) .
C4 O2 1.237(4) .
C4 C5 1.542(5) .
C5 F5A 1.221(15) .
C5 F6 1.262(12) .
C5 F6A 1.257(13) .
C5 F5 1.307(11) .
C5 F4A 1.286(13) .
C5 F4 1.358(15) .
F5 F6A 0.58(2) .
F6 F5A 1.75(2) .
Cu2 O3 1.930(2) .
Cu2 O3 1.930(2) 2_766
Cu2 O4 1.965(3) 2_766
Cu2 O4 1.965(3) .
Cu2 N3 2.471(3) 2_766
Cu2 N3 2.471(3) .
O3 C7 1.246(4) .
C6 F9 1.249(12) .
C6 F7A 1.263(10) .
C6 F8 1.275(11) .
C6 F9A 1.292(11) .
C6 F8A 1.353(14) .
C6 F7 1.334(13) .
C6 C7 1.526(5) .
F7 F7A 0.50(3) .
F9 F7A 1.779(16) .
C7 C8 1.379(6) .
C8 C9 1.374(5) .
C9 O4 1.254(4) .
C9 C10 1.516(6) .
C10 F11 1.227(9) .
C10 F11A 1.290(12) .
C10 F10 1.288(12) .
C10 F12A 1.313(12) .
C10 F12 1.356(12) .
C10 F10A 1.401(13) .
F10 F12A 0.503(19) .
F11 F10A 0.66(2) .
F11 F11A 1.530(16) .
F12 F11A 0.791(14) .
O01 N1 1.287(3) .
N1 C07 1.331(4) .
N1 C01 1.509(5) .
C01 C02 1.523(6) .
C01 C03 1.520(5) .
C01 C04 1.533(6) .
C04 N2 1.492(5) .
C04 C05 1.527(6) .
C04 C06 1.531(5) .
N2 O02 1.268(4) .
N2 C07 1.336(4) .
C07 C08 1.434(5) .
C08 C010 1.378(4) .
C08 C09 1.405(5) .
C09 N3 1.317(4) .
N3 N4 1.358(4) .
N4 C010 1.336(4) .
N4 C041 1.477(5) .
C041 C042 1.404(7) .
C042 C043 1.674(10) .
C043 C044 1.373(8) .
C1S C7S 0.750(7) 2_656
C1S C4S 0.853(6) 2_656
C1S C6S 1.3900 .
C1S C2S 1.3900 .
C1S C8S 1.4697 .
C1S C5S 1.877(6) 2_656
C1S C3S 2.035(7) 2_656
C2S C5S 0.853(6) 2_656
C2S C4S 1.341(7) 2_656
C2S C3S 1.3899 .
C2S C7S 1.610(6) 2_656
C3S C5S 0.562(6) 2_656
C3S C6S 0.853(6) 2_656
C3S C4S 1.3900 .
C3S C4S 1.821(6) 2_656
C3S C1S 2.035(7) 2_656
C4S C1S 0.853(6) 2_656
C4S C6S 1.085(7) 2_656
C4S C2S 1.341(7) 2_656
C4S C5S 1.3899 .
C4S C7S 1.5727 .
C4S C5S 1.642(7) 2_656
C4S C3S 1.821(6) 2_656
C4S C4S 1.941(6) 2_656
C5S C3S 0.562(6) 2_656
C5S C2S 0.853(6) 2_656
C5S C6S 1.3899 .
C5S C4S 1.642(7) 2_656
C5S C1S 1.877(6) 2_656
C6S C3S 0.853(6) 2_656
C6S C4S 1.085(7) 2_656
C7S C1S 0.750(7) 2_656
C7S C8S 1.135(6) 2_656
C7S C9S 1.452(6) 2_656
C7S C2S 1.610(6) 2_656
C8S C7S 1.135(6) 2_656
C8S C9S 1.4765 .
C9S C7S 1.452(6) 2_656
