#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325627.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_4325627
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                100.570(4)
_cell_angle_beta                 102.180(4)
_cell_angle_gamma                103.720(3)
_cell_formula_units_Z            2
_cell_length_a                   10.334(2)
_cell_length_b                   13.136(3)
_cell_length_c                   14.061(3)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.25
_cell_volume                     1756.9(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0659
_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            13825
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       prizm
_exptl_crystal_F_000             822
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     570
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0842P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3625
_reflns_number_total             5099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_32.cif
_cod_data_source_block           mxyl240
_cod_original_cell_volume        1757.0(6)
_cod_database_code               4325627
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 0.0000 0.0494(2) Uani 1 2 d S
O1 O 0.3557(3) 0.36024(18) -0.02967(19) 0.0594(7) Uani 1 1 d .
C1 C 0.1612(6) 0.2301(4) -0.0268(5) 0.0807(14) Uani 1 1 d .
F1 F 0.2319(12) 0.1655(9) -0.0189(15) 0.094(4) Uani 0.50 1 d P
F2 F 0.057(2) 0.2196(19) 0.009(2) 0.111(8) Uani 0.50 1 d P
F3 F 0.117(3) 0.1956(16) -0.1245(16) 0.168(10) Uani 0.50 1 d P
F1A F 0.238(2) 0.1696(15) 0.0146(18) 0.176(10) Uani 0.50 1 d P
F2A F 0.071(3) 0.207(2) 0.030(2) 0.121(9) Uani 0.50 1 d P
F3A F 0.081(2) 0.2001(14) -0.1170(13) 0.127(7) Uani 0.50 1 d P
C2 C 0.2480(4) 0.3477(3) -0.0002(3) 0.0592(10) Uani 1 1 d .
C3 C 0.2012(4) 0.4265(3) 0.0483(3) 0.0651(11) Uani 1 1 d .
H3A H 0.1205 0.4054 0.0692 0.078 Uiso 1 1 calc R
C4 C 0.2677(4) 0.5354(3) 0.0675(3) 0.0552(10) Uani 1 1 d .
C5 C 0.2035(6) 0.6167(4) 0.1156(5) 0.0754(13) Uani 1 1 d .
F4 F 0.074(2) 0.5680(17) 0.1358(14) 0.088(3) Uani 0.50 1 d P
F5 F 0.283(2) 0.6942(16) 0.193(2) 0.098(5) Uani 0.50 1 d P
F6 F 0.164(3) 0.670(3) 0.048(2) 0.097(6) Uani 0.50 1 d P
F4A F 0.293(3) 0.6636(19) 0.206(2) 0.114(6) Uani 0.50 1 d P
F5A F 0.190(4) 0.690(3) 0.071(3) 0.136(11) Uani 0.50 1 d P
F6A F 0.108(3) 0.581(2) 0.1403(19) 0.150(10) Uani 0.50 1 d P
O2 O 0.3769(3) 0.57862(19) 0.04766(19) 0.0571(7) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 -0.5000 0.0604(2) Uani 1 2 d S
O3 O 0.0322(3) 0.06698(19) -0.6122(2) 0.0690(8) Uani 1 1 d .
C6 C 0.1064(9) 0.0970(5) -0.7533(5) 0.0988(18) Uani 1 1 d .
F7 F 0.061(4) 0.173(2) -0.742(2) 0.209(13) Uani 0.50 1 d P
F8 F 0.144(3) 0.0533(19) -0.8259(14) 0.152(9) Uani 0.50 1 d P
F9 F -0.0342(14) 0.0810(16) -0.8053(10) 0.132(4) Uani 0.50 1 d P
F7A F 0.149(3) 0.1965(9) -0.7341(11) 0.148(6) Uani 0.50 1 d P
F8A F 0.2408(9) 0.143(2) -0.7549(15) 0.145(4) Uani 0.50 1 d P
F9A F 0.064(4) 0.0254(13) -0.8314(10) 0.193(12) Uani 0.50 1 d P
C7 C 0.1115(5) 0.0454(3) -0.6632(3) 0.0752(13) Uani 1 1 d .
C8 C 0.2016(5) -0.0169(4) -0.6474(4) 0.0843(14) Uani 1 1 d .
H8A H 0.2564 -0.0256 -0.6922 0.101 Uiso 1 1 calc R
C9 C 0.2141(5) -0.0660(3) -0.5701(3) 0.0674(12) Uani 1 1 d .
C10 C 0.3135(6) -0.1342(4) -0.5583(5) 0.0872(15) Uani 1 1 d .
F10 F 0.2450(4) -0.2372(2) -0.5798(3) 0.1316(12) Uani 1 1 d .
F11 F 0.3955(4) -0.1264(3) -0.6185(3) 0.1296(12) Uani 1 1 d .
F12 F 0.3916(4) -0.1114(3) -0.4666(3) 0.1295(12) Uani 1 1 d .
O4 O 0.1505(3) -0.06423(19) -0.5034(2) 0.0646(7) Uani 1 1 d .
O01 O 0.4511(3) 0.51402(19) -0.1640(2) 0.0618(7) Uani 1 1 d .
N1 N 0.3454(3) 0.5306(2) -0.2194(2) 0.0543(8) Uani 1 1 d .
C01 C 0.3423(4) 0.6411(3) -0.2305(3) 0.0569(10) Uani 1 1 d .
C02 C 0.3910(5) 0.7199(3) -0.1275(3) 0.0755(13) Uani 1 1 d .
H02A H 0.4882 0.7288 -0.0989 0.113 Uiso 1 1 calc R
H02B H 0.3379 0.6919 -0.0840 0.113 Uiso 1 1 calc R
H02C H 0.3781 0.7893 -0.1341 0.113 Uiso 1 1 calc R
C03 C 0.4427(5) 0.6732(3) -0.2926(4) 0.0924(16) Uani 1 1 d .
H03A H 0.5366 0.6856 -0.2530 0.139 Uiso 1 1 calc R
H03B H 0.4331 0.7388 -0.3119 0.139 Uiso 1 1 calc R
H03C H 0.4224 0.6155 -0.3524 0.139 Uiso 1 1 calc R
C04 C 0.1915(5) 0.6196(3) -0.2847(3) 0.0730(12) Uani 1 1 d .
C05 C 0.0993(5) 0.6309(4) -0.2123(4) 0.1042(17) Uani 1 1 d .
H05A H 0.0043 0.6162 -0.2507 0.156 Uiso 1 1 calc R
H05B H 0.1308 0.7039 -0.1698 0.156 Uiso 1 1 calc R
H05C H 0.1048 0.5798 -0.1708 0.156 Uiso 1 1 calc R
C06 C 0.1590(6) 0.6794(4) -0.3657(4) 0.1096(19) Uani 1 1 d .
H06A H 0.2170 0.6716 -0.4110 0.164 Uiso 1 1 calc R
H06B H 0.1765 0.7554 -0.3348 0.164 Uiso 1 1 calc R
H06C H 0.0626 0.6492 -0.4031 0.164 Uiso 1 1 calc R
N2 N 0.1526(4) 0.5012(2) -0.3308(3) 0.0746(10) Uani 1 1 d .
O02 O 0.0381(4) 0.4512(2) -0.3958(3) 0.1101(13) Uani 1 1 d .
C07 C 0.2423(4) 0.4549(3) -0.2854(3) 0.0602(10) Uani 1 1 d .
C08 C 0.2256(4) 0.3397(3) -0.3071(3) 0.0614(11) Uani 1 1 d .
C09 C 0.1207(5) 0.2582(3) -0.3786(3) 0.0729(12) Uani 1 1 d .
H09A H 0.0448 0.2695 -0.4211 0.087 Uiso 1 1 calc R
N3 N 0.1419(4) 0.1620(2) -0.3789(3) 0.0712(10) Uani 1 1 d .
N4 N 0.2596(4) 0.1820(2) -0.3053(3) 0.0657(9) Uani 1 1 d .
C041 C 0.3055(6) 0.0904(3) -0.2813(4) 0.0965(17) Uani 1 1 d .
H04A H 0.2302 0.0415 -0.2651 0.116 Uiso 1 1 calc R
H04B H 0.3226 0.0507 -0.3413 0.116 Uiso 1 1 calc R
C042 C 0.4287(5) 0.1178(3) -0.1989(4) 0.0819(14) Uani 1 1 d .
H04C H 0.4125 0.1578 -0.1386 0.098 Uiso 1 1 calc R
H04D H 0.5050 0.1657 -0.2150 0.098 Uiso 1 1 calc R
C043 C 0.4713(6) 0.0192(4) -0.1762(4) 0.0946(16) Uani 1 1 d .
H04E H 0.3977 -0.0250 -0.1546 0.114 Uiso 1 1 calc R
H04F H 0.4779 -0.0242 -0.2386 0.114 Uiso 1 1 calc R
C044 C 0.6015(6) 0.0425(4) -0.1000(5) 0.1129(19) Uani 1 1 d .
H04G H 0.6194 -0.0248 -0.0910 0.169 Uiso 1 1 calc R
H04H H 0.5956 0.0835 -0.0370 0.169 Uiso 1 1 calc R
H04I H 0.6760 0.0844 -0.1212 0.169 Uiso 1 1 calc R
C010 C 0.3127(4) 0.2878(3) -0.2617(3) 0.0617(11) Uani 1 1 d .
H01A H 0.3943 0.3205 -0.2096 0.074 Uiso 1 1 calc R
C1S C 0.7473 1.5256 -0.3741 0.177 Uiso 0.50 1 d P
H1SA H 0.7958 1.5948 -0.3808 0.266 Uiso 0.50 1 d P
H1SB H 0.7433 1.5310 -0.3058 0.266 Uiso 0.50 1 d P
H1SC H 0.7948 1.4736 -0.3924 0.266 Uiso 0.50 1 d P
C2S C 0.6029 1.4903 -0.4420 0.135 Uiso 0.50 1 d P
C3S C 0.5542 1.5548 -0.4990 0.105 Uiso 0.50 1 d P
H3SA H 0.6141 1.6231 -0.4984 0.126 Uiso 0.50 1 d P
C4S C 0.4187 1.5208 -0.5570 0.113 Uiso 0.50 1 d P
C6S C 0.3318 1.4224 -0.5581 0.113 Uiso 0.50 1 d P
H6SA H 0.2379 1.3991 -0.5985 0.136 Uiso 0.50 1 d P
C7S C 0.3806 1.3579 -0.5012 0.135 Uiso 0.50 1 d P
H7SA H 0.3207 1.2895 -0.5017 0.162 Uiso 0.50 1 d P
C8S C 0.5161 1.3918 -0.4431 0.112 Uiso 0.50 1 d P
H8SA H 0.5501 1.3468 -0.4034 0.134 Uiso 0.50 1 d P
C5S C 0.3594 1.5705 -0.6347 0.185 Uiso 0.50 1 d P
H5SA H 0.2635 1.5319 -0.6639 0.277 Uiso 0.50 1 d P
H5SB H 0.3681 1.6445 -0.6050 0.277 Uiso 0.50 1 d P
H5SC H 0.4079 1.5676 -0.6858 0.277 Uiso 0.50 1 d P
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_665
O2 Cu1 O1 89.06(10) . 2_665
O2 Cu1 O1 90.94(10) 2_665 2_665
O2 Cu1 O1 90.95(10) . .
O2 Cu1 O1 89.05(10) 2_665 .
O1 Cu1 O1 179.998(1) 2_665 .
O2 Cu1 O01 81.55(10) . 2_665
O2 Cu1 O01 98.45(10) 2_665 2_665
O1 Cu1 O01 93.89(10) 2_665 2_665
O1 Cu1 O01 86.11(10) . 2_665
O2 Cu1 O01 98.45(10) . .
O2 Cu1 O01 81.55(10) 2_665 .
O1 Cu1 O01 86.11(10) 2_665 .
O1 Cu1 O01 93.89(10) . .
O01 Cu1 O01 180.00(15) 2_665 .
C2 O1 Cu1 124.5(2) . .
F1 C1 F2 119.4(17) . .
F1 C1 F3A 107.6(13) . .
F2 C1 F3A 90.4(18) . .
F1 C1 F3 93.5(15) . .
F2 C1 F3 108.4(17) . .
F3A C1 F3 19(2) . .
F1 C1 F2A 105.3(17) . .
F2 C1 F2A 16(3) . .
F3A C1 F2A 102.4(16) . .
F3 C1 F2A 118.9(16) . .
F1 C1 F1A 19.2(17) . .
F2 C1 F1A 106.5(18) . .
F3A C1 F1A 124.3(14) . .
F3 C1 F1A 112.0(15) . .
F2A C1 F1A 91.1(18) . .
F1 C1 C2 113.3(7) . .
F2 C1 C2 111.5(12) . .
F3A C1 C2 112.3(8) . .
F3 C1 C2 108.8(10) . .
F2A C1 C2 115.0(11) . .
F1A C1 C2 109.7(10) . .
O1 C2 C3 127.5(4) . .
O1 C2 C1 113.2(4) . .
C3 C2 C1 119.2(4) . .
C2 C3 C4 122.8(4) . .
O2 C4 C3 127.9(4) . .
O2 C4 C5 113.1(4) . .
C3 C4 C5 119.0(4) . .
F6A C5 F5A 113(2) . .
F6A C5 F5 104.7(19) . .
F5A C5 F5 87(2) . .
F6A C5 F4A 99.6(19) . .
F5A C5 F4A 107.8(19) . .
F5 C5 F4A 21.4(18) . .
F6A C5 F6 106.2(19) . .
F5A C5 F6 17(3) . .
F5 C5 F6 103.3(18) . .
F4A C5 F6 124.4(19) . .
F6A C5 F4 6(2) . .
F5A C5 F4 109.9(19) . .
F5 C5 F4 110.3(16) . .
F4A C5 F4 105.7(15) . .
F6 C5 F4 101.9(16) . .
F6A C5 C4 115.8(13) . .
F5A C5 C4 115.1(17) . .
F5 C5 C4 117.9(11) . .
F4A C5 C4 103.7(11) . .
F6 C5 C4 107.7(15) . .
F4 C5 C4 113.9(10) . .
C5 F5 F5A 45.6(15) . .
C5 F5A F5 47.6(12) . .
C4 O2 Cu1 124.5(2) . .
O4 Cu2 O4 179.999(1) . 2_554
O4 Cu2 O3 91.81(11) . .
O4 Cu2 O3 88.19(11) 2_554 .
O4 Cu2 O3 88.19(11) . 2_554
O4 Cu2 O3 91.81(11) 2_554 2_554
O3 Cu2 O3 180.0 . 2_554
O4 Cu2 N3 94.34(12) . .
O4 Cu2 N3 85.66(12) 2_554 .
O3 Cu2 N3 91.08(11) . .
O3 Cu2 N3 88.92(11) 2_554 .
O4 Cu2 N3 85.66(12) . 2_554
O4 Cu2 N3 94.34(12) 2_554 2_554
O3 Cu2 N3 88.92(11) . 2_554
O3 Cu2 N3 91.08(11) 2_554 2_554
N3 Cu2 N3 180.0 . 2_554
C7 O3 Cu2 123.4(3) . .
F7 C6 F9A 121.7(17) . .
F7 C6 F7A 41.4(13) . .
F9A C6 F7A 133.8(10) . .
F7 C6 F8 130.6(11) . .
F9A C6 F8 37.4(10) . .
F7A C6 F8 111.7(9) . .
F7 C6 F8A 103.1(14) . .
F9A C6 F8A 101.6(12) . .
F7A C6 F8A 62.2(8) . .
F8 C6 F8A 64.2(9) . .
F7 C6 F9 62.4(17) . .
F9A C6 F9 65.8(14) . .
F7A C6 F9 99.8(11) . .
F8 C6 F9 97.7(12) . .
F8A C6 F9 142.3(7) . .
F7 C6 C7 111.6(9) . .
F9A C6 C7 109.3(8) . .
F7A C6 C7 116.8(8) . .
F8 C6 C7 117.7(7) . .
F8A C6 C7 108.1(7) . .
F9 C6 C7 109.5(6) . .
F7A F7 C6 71.3(15) . .
F7A F7 F9 130(2) . .
C6 F7 F9 66.9(14) . .
F9A F8 C6 69.3(17) . .
F9A F8 F8A 132(2) . .
C6 F8 F8A 62.3(9) . .
F7 F9 C6 50.7(9) . .
F7 F9 F9A 97.1(13) . .
C6 F9 F9A 50.4(7) . .
F7 F7A C6 67.3(15) . .
F7 F7A F8A 131(2) . .
C6 F7A F8A 64.3(9) . .
F7A F8A C6 53.4(6) . .
F7A F8A F8 96.3(9) . .
C6 F8A F8 53.5(6) . .
F8 F9A C6 73.2(16) . .
F8 F9A F9 126(3) . .
C6 F9A F9 63.8(14) . .
O3 C7 C8 127.9(4) . .
O3 C7 C6 113.8(5) . .
C8 C7 C6 118.2(5) . .
C9 C8 C7 122.9(4) . .
O4 C9 C8 128.0(4) . .
O4 C9 C10 112.0(4) . .
C8 C9 C10 120.0(4) . .
F12 C10 F10 106.2(5) . .
F12 C10 F11 107.6(5) . .
F10 C10 F11 105.8(4) . .
F12 C10 C9 112.8(4) . .
F10 C10 C9 110.4(5) . .
F11 C10 C9 113.7(4) . .
C9 O4 Cu2 125.0(3) . .
N1 O01 Cu1 131.4(2) . .
O01 N1 C07 125.0(3) . .
O01 N1 C01 122.0(3) . .
C07 N1 C01 111.8(3) . .
N1 C01 C04 101.0(3) . .
N1 C01 C02 109.7(3) . .
C04 C01 C02 115.3(3) . .
N1 C01 C03 106.1(3) . .
C04 C01 C03 114.3(4) . .
C02 C01 C03 109.6(4) . .
N2 C04 C01 100.9(3) . .
N2 C04 C06 109.8(4) . .
C01 C04 C06 117.3(4) . .
N2 C04 C05 104.6(3) . .
C01 C04 C05 112.9(4) . .
C06 C04 C05 110.1(4) . .
O02 N2 C07 125.6(3) . .
O02 N2 C04 122.2(3) . .
C07 N2 C04 111.5(3) . .
N1 C07 N2 109.0(3) . .
N1 C07 C08 126.5(4) . .
N2 C07 C08 124.5(4) . .
C010 C08 C09 105.2(3) . .
C010 C08 C07 127.0(4) . .
C09 C08 C07 127.9(4) . .
N3 C09 C08 111.0(4) . .
C09 N3 N4 105.2(3) . .
C09 N3 Cu2 122.9(3) . .
N4 N3 Cu2 131.7(2) . .
C010 N4 N3 111.4(3) . .
C010 N4 C041 129.8(4) . .
N3 N4 C041 118.7(3) . .
C042 C041 N4 115.5(4) . .
C041 C042 C043 113.3(4) . .
C044 C043 C042 115.7(4) . .
N4 C010 C08 107.2(4) . .
C6S C1S C2S 46.6 2_684 .
C6S C1S C5S 105.0 2_684 2_684
C2S C1S C5S 59.6 . 2_684
C6S C1S C4S 51.2 2_684 2_684
C2S C1S C4S 5.2 . 2_684
C5S C1S C4S 54.5 2_684 2_684
C4S C2S C6S 146.4 2_684 2_684
C4S C2S C3S 95.6 2_684 .
C6S C2S C3S 55.9 2_684 .
C4S C2S C8S 28.3 2_684 .
C6S C2S C8S 174.7 2_684 .
C3S C2S C8S 119.8 . .
C4S C2S C5S 79.2 2_684 2_684
C6S C2S C5S 124.8 2_684 2_684
C3S C2S C5S 168.1 . 2_684
C8S C2S C5S 58.7 . 2_684
C4S C2S C1S 138.5 2_684 .
C6S C2S C1S 66.1 2_684 .
C3S C2S C1S 121.9 . .
C8S C2S C1S 118.2 . .
C5S C2S C1S 60.4 2_684 .
C4S C2S C3S 33.2 2_684 2_684
C6S C2S C3S 120.5 2_684 2_684
C3S C2S C3S 64.9 . 2_684
C8S C2S C3S 54.9 . 2_684
C5S C2S C3S 111.8 2_684 2_684
C1S C2S C3S 171.7 . 2_684
C7S C3S C6S 70.1 2_684 2_684
C7S C3S C8S 65.0 2_684 2_684
C6S C3S C8S 135.0 2_684 2_684
C7S C3S C2S 124.2 2_684 .
C6S C3S C2S 54.0 2_684 .
C8S C3S C2S 170.3 2_684 .
C7S C3S C4S 115.9 2_684 .
C6S C3S C4S 173.2 2_684 .
C8S C3S C4S 50.9 2_684 .
C2S C3S C4S 119.8 . .
C7S C3S C4S 132.9 2_684 2_684
C6S C3S C4S 62.9 2_684 2_684
C8S C3S C4S 161.0 2_684 2_684
C2S C3S C4S 9.4 . 2_684
C4S C3S C4S 110.8 . 2_684
C7S C3S C2S 120.5 2_684 2_684
C6S C3S C2S 167.9 2_684 2_684
C8S C3S C2S 55.5 2_684 2_684
C2S C3S C2S 115.1 . 2_684
C4S C3S C2S 5.3 . 2_684
C4S C3S C2S 105.9 2_684 2_684
C7S C3S C3S 170.7 2_684 2_684
C6S C3S C3S 117.3 2_684 2_684
C8S C3S C3S 107.1 2_684 2_684
C2S C3S C3S 63.5 . 2_684
C4S C3S C3S 56.4 . 2_684
C4S C3S C3S 54.4 2_684 2_684
C2S C3S C3S 51.6 2_684 2_684
C2S C4S C8S 146.4 2_684 2_684
C2S C4S C6S 28.3 2_684 .
C8S C4S C6S 174.7 2_684 .
C2S C4S C3S 141.5 2_684 .
C8S C4S C3S 64.1 2_684 .
C6S C4S C3S 120.4 . .
C2S C4S C3S 75.0 2_684 2_684
C8S C4S C3S 132.9 2_684 2_684
C6S C4S C3S 51.2 . 2_684
C3S C4S C3S 69.2 . 2_684
C2S C4S C5S 91.9 2_684 .
C8S C4S C5S 63.3 2_684 .
C6S C4S C5S 112.9 . .
C3S C4S C5S 125.8 . .
C3S C4S C5S 163.0 2_684 .
C2S C4S C1S 36.2 2_684 2_684
C8S C4S C1S 118.5 2_684 2_684
C6S C4S C1S 57.1 . 2_684
C3S C4S C1S 177.4 . 2_684
C3S C4S C1S 108.2 2_684 2_684
C5S C4S C1S 56.7 . 2_684
C2S C6S C3S 70.1 2_684 2_684
C2S C6S C7S 124.2 2_684 .
C3S C6S C7S 54.0 2_684 .
C2S C6S C4S 5.3 2_684 .
C3S C6S C4S 65.8 2_684 .
C7S C6S C4S 119.8 . .
C2S C6S C1S 67.3 2_684 2_684
C3S C6S C1S 137.4 2_684 2_684
C7S C6S C1S 168.5 . 2_684
C4S C6S C1S 71.7 . 2_684
C3S C7S C6S 55.8 2_684 .
C3S C7S C8S 64.1 2_684 .
C6S C7S C8S 119.8 . .
C4S C8S C3S 65.0 2_684 2_684
C4S C8S C2S 5.3 2_684 .
C3S C8S C2S 69.6 2_684 .
C4S C8S C7S 115.9 2_684 .
C3S C8S C7S 50.9 2_684 .
C2S C8S C7S 120.4 . .
C4S C8S C5S 68.3 2_684 2_684
C3S C8S C5S 131.5 2_684 2_684
C2S C8S C5S 64.6 . 2_684
C7S C8S C5S 166.8 . 2_684
C8S C5S C4S 48.4 2_684 .
C8S C5S C2S 56.6 2_684 2_684
C4S C5S C2S 8.9 . 2_684
C8S C5S C1S 115.8 2_684 2_684
C4S C5S C1S 68.8 . 2_684
C2S C5S C1S 60.0 2_684 2_684
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.965(2) .
Cu1 O2 1.965(2) 2_665
Cu1 O1 1.981(2) 2_665
Cu1 O1 1.981(2) .
Cu1 O01 2.306(3) 2_665
Cu1 O01 2.306(3) .
O1 C2 1.253(4) .
C1 F1 1.249(13) .
C1 F2 1.28(2) .
C1 F3A 1.294(16) .
C1 F3 1.31(2) .
C1 F2A 1.36(3) .
C1 F1A 1.37(2) .
C1 C2 1.524(6) .
C2 C3 1.374(5) .
C3 C4 1.379(5) .
C4 O2 1.249(4) .
C4 C5 1.517(6) .
C5 F6A 1.14(2) .
C5 F5A 1.27(3) .
C5 F5 1.31(3) .
C5 F4A 1.34(3) .
C5 F6 1.34(3) .
C5 F4 1.45(2) .
F5 F5A 1.77(4) .
Cu2 O4 1.942(3) .
Cu2 O4 1.942(3) 2_554
Cu2 O3 1.991(3) .
Cu2 O3 1.991(3) 2_554
Cu2 N3 2.390(3) .
Cu2 N3 2.390(3) 2_554
O3 C7 1.245(5) .
C6 F7 1.201(14) .
C6 F9A 1.227(16) .
C6 F7A 1.233(12) .
C6 F8 1.256(12) .
C6 F8A 1.384(11) .
C6 F9 1.428(13) .
C6 C7 1.540(7) .
F7 F7A 0.86(2) .
F7 F9 1.38(3) .
F8 F9A 0.80(2) .
F8 F8A 1.407(18) .
F9 F9A 1.45(3) .
F7A F8A 1.359(16) .
C7 C8 1.389(6) .
C8 C9 1.361(6) .
C9 O4 1.254(4) .
C9 C10 1.518(6) .
C10 F12 1.307(6) .
C10 F10 1.314(5) .
C10 F11 1.319(5) .
O01 N1 1.290(4) .
N1 C07 1.314(5) .
N1 C01 1.496(4) .
C01 C04 1.516(6) .
C01 C02 1.522(5) .
C01 C03 1.525(5) .
C04 N2 1.492(5) .
C04 C06 1.523(6) .
C04 C05 1.545(6) .
N2 O02 1.273(4) .
N2 C07 1.341(5) .
C07 C08 1.449(5) .
C08 C010 1.375(5) .
C08 C09 1.388(5) .
C09 N3 1.332(5) .
N3 N4 1.355(4) .
N4 C010 1.339(4) .
N4 C041 1.463(5) .
C041 C042 1.448(6) .
C042 C043 1.529(6) .
C043 C044 1.459(7) .
C1S C6S 1.4892 2_684
C1S C2S 1.5033 .
C1S C5S 1.5097 2_684
C1S C4S 1.6841 2_684
C2S C4S 0.2319 2_684
C2S C6S 1.1842 2_684
C2S C3S 1.3758 .
C2S C8S 1.3834 .
C2S C5S 1.4967 2_684
C2S C3S 1.5720 2_684
C3S C7S 1.1844 2_684
C3S C6S 1.2108 2_684
C3S C8S 1.3727 2_684
C3S C4S 1.3838 .
C3S C4S 1.4174 2_684
C3S C2S 1.5720 2_684
C3S C3S 1.5913 2_684
C4S C2S 0.2319 2_684
C4S C8S 1.1843 2_684
C4S C6S 1.3833 .
C4S C3S 1.4174 2_684
C4S C5S 1.4711 .
C4S C1S 1.6841 2_684
C6S C2S 1.1842 2_684
C6S C3S 1.2108 2_684
C6S C7S 1.3759 .
C6S C1S 1.4892 2_684
C7S C3S 1.1843 2_684
C7S C8S 1.3837 .
C8S C4S 1.1843 2_684
C8S C3S 1.3727 2_684
C8S C5S 1.4155 2_684
C5S C8S 1.4155 2_684
C5S C2S 1.4967 2_684
C5S C1S 1.5098 2_684
