#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325626.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_4325626
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                100.267(2)
_cell_angle_beta                 101.958(3)
_cell_angle_gamma                103.382(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2641(18)
_cell_length_b                   13.099(2)
_cell_length_c                   13.959(2)
_cell_measurement_reflns_used    4536
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.29
_cell_volume                     1735.0(5)
_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      190(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0418
_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       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14245
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+1.1128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                5465
_reflns_number_total             6955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_31.cif
_cod_data_source_block           mxyl190
_cod_database_code               4325626
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 0.03379(15) Uani 1 2 d S
O1 O 0.3538(2) 0.35946(19) -0.03109(17) 0.0454(5) Uani 1 1 d .
C1 C 0.1564(4) 0.2286(3) -0.0280(3) 0.0576(10) Uani 1 1 d .
F1 F 0.2307(18) 0.1650(11) -0.0233(16) 0.076(4) Uani 0.50 1 d P
F2 F 0.066(2) 0.2130(17) 0.015(2) 0.092(6) Uani 0.50 1 d P
F3 F 0.105(3) 0.1972(18) -0.1256(16) 0.116(7) Uani 0.50 1 d P
F1A F 0.231(3) 0.1620(16) 0.0048(18) 0.099(7) Uani 0.50 1 d P
F2A F 0.051(2) 0.2103(17) 0.0265(18) 0.073(4) Uani 0.50 1 d P
F3A F 0.079(2) 0.199(2) -0.1229(17) 0.101(7) Uani 0.50 1 d P
C2 C 0.2452(3) 0.3464(3) -0.0009(2) 0.0432(7) Uani 1 1 d .
C3 C 0.1972(4) 0.4257(3) 0.0494(3) 0.0479(8) Uani 1 1 d .
H3A H 0.1158 0.4044 0.0716 0.057 Uiso 1 1 calc R
C4 C 0.2641(3) 0.5343(3) 0.0680(2) 0.0409(7) Uani 1 1 d .
C5 C 0.2000(4) 0.6164(3) 0.1185(3) 0.0587(10) Uani 1 1 d .
F4 F 0.074(2) 0.5684(15) 0.1338(16) 0.063(3) Uani 0.50 1 d P
F5 F 0.2825(17) 0.6826(18) 0.1927(18) 0.072(4) Uani 0.50 1 d P
F6 F 0.163(2) 0.678(2) 0.0477(18) 0.065(3) Uani 0.50 1 d P
F4A F 0.288(3) 0.672(2) 0.216(2) 0.101(8) Uani 0.50 1 d P
F5A F 0.185(3) 0.686(3) 0.0748(19) 0.098(7) Uani 0.50 1 d P
F6A F 0.093(2) 0.5778(18) 0.1465(18) 0.105(7) Uani 0.50 1 d P
O2 O 0.3740(2) 0.57864(18) 0.04702(17) 0.0430(5) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 -0.5000 0.04237(17) Uani 1 2 d S
O3 O 0.0322(3) 0.06720(18) -0.61320(18) 0.0488(6) Uani 1 1 d .
C6 C 0.1042(6) 0.0961(4) -0.7575(4) 0.0740(13) Uani 1 1 d .
F7 F 0.066(3) 0.1757(18) -0.7439(16) 0.193(11) Uani 0.50 1 d P
F8 F 0.1362(19) 0.0455(13) -0.8326(9) 0.119(7) Uani 0.50 1 d P
F9 F -0.0367(9) 0.0818(11) -0.8079(7) 0.092(2) Uani 0.50 1 d P
F7A F 0.1501(18) 0.1953(7) -0.7391(8) 0.121(6) Uani 0.50 1 d P
F8A F 0.2405(8) 0.1361(13) -0.7625(11) 0.117(3) Uani 0.50 1 d P
F9A F 0.059(3) 0.0282(10) -0.8340(9) 0.181(10) Uani 0.50 1 d P
C7 C 0.1122(4) 0.0454(3) -0.6651(3) 0.0546(9) Uani 1 1 d .
C8 C 0.2035(5) -0.0173(3) -0.6497(3) 0.0629(11) Uani 1 1 d .
H8A H 0.2583 -0.0270 -0.6959 0.075 Uiso 1 1 calc R
C9 C 0.2174(4) -0.0658(3) -0.5700(3) 0.0481(8) Uani 1 1 d .
C10 C 0.3191(5) -0.1346(3) -0.5576(3) 0.0617(10) Uani 1 1 d .
F10 F 0.2497(3) -0.2385(2) -0.5776(2) 0.0876(8) Uani 1 1 d .
F11 F 0.4011(3) -0.1266(2) -0.6199(2) 0.0881(9) Uani 1 1 d .
F12 F 0.3985(3) -0.1090(3) -0.4650(2) 0.0905(9) Uani 1 1 d .
O4 O 0.1533(2) -0.06372(18) -0.50214(17) 0.0461(6) Uani 1 1 d .
O01 O 0.4548(2) 0.51454(18) -0.16349(18) 0.0467(6) Uani 1 1 d .
N1 N 0.3475(3) 0.5324(2) -0.2188(2) 0.0431(6) Uani 1 1 d .
C01 C 0.3455(4) 0.6440(2) -0.2298(3) 0.0437(8) Uani 1 1 d .
C02 C 0.3961(4) 0.7227(3) -0.1273(3) 0.0558(9) Uani 1 1 d .
H02A H 0.4949 0.7310 -0.0997 0.084 Uiso 1 1 calc R
H02B H 0.3437 0.6950 -0.0818 0.084 Uiso 1 1 calc R
H02C H 0.3826 0.7929 -0.1342 0.084 Uiso 1 1 calc R
C03 C 0.4441(5) 0.6743(3) -0.2946(4) 0.0697(12) Uani 1 1 d .
H03A H 0.5398 0.6862 -0.2559 0.105 Uiso 1 1 calc R
H03B H 0.4338 0.7406 -0.3147 0.105 Uiso 1 1 calc R
H03C H 0.4220 0.6156 -0.3549 0.105 Uiso 1 1 calc R
C04 C 0.1899(4) 0.6228(3) -0.2833(3) 0.0523(9) Uani 1 1 d .
C05 C 0.1003(5) 0.6365(4) -0.2094(4) 0.0701(12) Uani 1 1 d .
H05A H 0.0036 0.6221 -0.2471 0.105 Uiso 1 1 calc R
H05B H 0.1333 0.7105 -0.1675 0.105 Uiso 1 1 calc R
H05C H 0.1068 0.5855 -0.1662 0.105 Uiso 1 1 calc R
C06 C 0.1585(5) 0.6828(3) -0.3652(3) 0.0757(13) Uani 1 1 d .
H06A H 0.0580 0.6639 -0.3937 0.113 Uiso 1 1 calc R
H06B H 0.2030 0.6622 -0.4185 0.113 Uiso 1 1 calc R
H06C H 0.1943 0.7608 -0.3362 0.113 Uiso 1 1 calc R
N2 N 0.1502(3) 0.5041(2) -0.3303(2) 0.0557(8) Uani 1 1 d .
O02 O 0.0355(4) 0.4549(2) -0.3942(2) 0.0819(10) Uani 1 1 d .
C07 C 0.2419(4) 0.4561(3) -0.2847(3) 0.0466(8) Uani 1 1 d .
C08 C 0.2253(4) 0.3416(3) -0.3053(3) 0.0478(8) Uani 1 1 d .
C09 C 0.1184(4) 0.2591(3) -0.3770(3) 0.0549(9) Uani 1 1 d .
H09A H 0.0414 0.2708 -0.4202 0.066 Uiso 1 1 calc R
N3 N 0.1393(3) 0.1629(2) -0.3763(2) 0.0524(8) Uani 1 1 d .
N4 N 0.2594(3) 0.1826(2) -0.3038(2) 0.0473(7) Uani 1 1 d .
C041 C 0.3068(5) 0.0905(3) -0.2793(3) 0.0659(12) Uani 1 1 d .
H04A H 0.3234 0.0500 -0.3404 0.079 Uiso 1 1 calc R
H04B H 0.2315 0.0416 -0.2613 0.079 Uiso 1 1 calc R
C042 C 0.4342(4) 0.1194(3) -0.1960(3) 0.0496(8) Uani 1 1 d .
H04C H 0.4187 0.1599 -0.1344 0.060 Uiso 1 1 calc R
H04D H 0.5109 0.1671 -0.2138 0.060 Uiso 1 1 calc R
C043 C 0.4757(5) 0.0203(3) -0.1746(3) 0.0619(10) Uani 1 1 d .
H04E H 0.4002 -0.0253 -0.1539 0.074 Uiso 1 1 calc R
H04F H 0.4850 -0.0221 -0.2378 0.074 Uiso 1 1 calc R
C044 C 0.6082(5) 0.0438(4) -0.0946(3) 0.0746(13) Uani 1 1 d .
H04G H 0.6273 -0.0243 -0.0855 0.112 Uiso 1 1 calc R
H04H H 0.5996 0.0840 -0.0310 0.112 Uiso 1 1 calc R
H04I H 0.6845 0.0871 -0.1150 0.112 Uiso 1 1 calc R
C010 C 0.3143(4) 0.2878(2) -0.2606(2) 0.0448(8) Uani 1 1 d .
H01A H 0.3981 0.3199 -0.2091 0.054 Uiso 1 1 calc R
C1S C 0.7462 1.5282 -0.3741 0.146 Uiso 0.50 1 d P
H1SA H 0.7936 1.5975 -0.3815 0.218 Uiso 0.50 1 d P
H1SB H 0.7421 1.5335 -0.3054 0.218 Uiso 0.50 1 d P
H1SC H 0.7952 1.4767 -0.3922 0.218 Uiso 0.50 1 d P
C2S C 0.6025 1.4924 -0.4414 0.074 Uiso 0.50 1 d P
C3S C 0.5529 1.5580 -0.4994 0.100 Uiso 0.50 1 d P
H3SA H 0.6127 1.6264 -0.4990 0.120 Uiso 0.50 1 d P
C4S C 0.4166 1.5245 -0.5581 0.124 Uiso 0.50 1 d P
C6S C 0.3300 1.4254 -0.5588 0.088 Uiso 0.50 1 d P
H6SA H 0.2359 1.4023 -0.5993 0.106 Uiso 0.50 1 d P
C7S C 0.3797 1.3599 -0.5008 0.120 Uiso 0.50 1 d P
H7SA H 0.3199 1.2914 -0.5013 0.144 Uiso 0.50 1 d P
C8S C 0.5159 1.3934 -0.4421 0.095 Uiso 0.50 1 d P
H8SA H 0.5503 1.3480 -0.4021 0.114 Uiso 0.50 1 d P
C5S C 0.3522 1.5611 -0.6445 0.356 Uiso 0.50 1 d P
H5SA H 0.4101 1.6296 -0.6457 0.534 Uiso 0.50 1 d P
H5SB H 0.3410 1.5092 -0.7057 0.534 Uiso 0.50 1 d P
H5SC H 0.2630 1.5686 -0.6388 0.534 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 180.00(11) . 2_665
O2 Cu1 O1 89.26(9) . 2_665
O2 Cu1 O1 90.74(9) 2_665 2_665
O2 Cu1 O1 90.74(9) . .
O2 Cu1 O1 89.26(9) 2_665 .
O1 Cu1 O1 180.0 2_665 .
O2 Cu1 O01 81.25(9) . 2_665
O2 Cu1 O01 98.75(9) 2_665 2_665
O1 Cu1 O01 93.52(9) 2_665 2_665
O1 Cu1 O01 86.48(9) . 2_665
O2 Cu1 O01 98.75(9) . .
O2 Cu1 O01 81.25(9) 2_665 .
O1 Cu1 O01 86.48(9) 2_665 .
O1 Cu1 O01 93.52(9) . .
O01 Cu1 O01 179.999(2) 2_665 .
C2 O1 Cu1 124.6(2) . .
F2 C1 F1 114.8(13) . .
F2 C1 F3 110.8(16) . .
F1 C1 F3 95.2(16) . .
F2 C1 F3A 99.4(17) . .
F1 C1 F3A 104.8(15) . .
F3 C1 F3A 12(2) . .
F2 C1 F1A 100.9(14) . .
F1 C1 F1A 16.9(19) . .
F3 C1 F1A 110.1(16) . .
F3A C1 F1A 118.2(15) . .
F2 C1 F2A 2.1(18) . .
F1 C1 F2A 113.7(11) . .
F3 C1 F2A 112.8(15) . .
F3A C1 F2A 101.4(15) . .
F1A C1 F2A 99.5(12) . .
F2 C1 C2 114.1(11) . .
F1 C1 C2 111.2(8) . .
F3 C1 C2 109.0(10) . .
F3A C1 C2 111.5(11) . .
F1A C1 C2 111.7(10) . .
F2A C1 C2 113.5(10) . .
O1 C2 C3 127.5(3) . .
O1 C2 C1 114.0(3) . .
C3 C2 C1 118.5(3) . .
C4 C3 C2 122.1(3) . .
O2 C4 C3 128.8(3) . .
O2 C4 C5 112.5(3) . .
C3 C4 C5 118.7(3) . .
F5A C5 F5 92.0(19) . .
F5A C5 F6A 111.7(15) . .
F5 C5 F6A 106.5(15) . .
F5A C5 F4 108.1(14) . .
F5 C5 F4 114.8(13) . .
F6A C5 F4 9(2) . .
F5A C5 F4A 105(2) . .
F5 C5 F4A 14(2) . .
F6A C5 F4A 97.4(16) . .
F4 C5 F4A 106.0(14) . .
F5A C5 F6 13(3) . .
F5 C5 F6 105.4(18) . .
F6A C5 F6 107.9(13) . .
F4 C5 F6 102.6(11) . .
F4A C5 F6 118.7(16) . .
F5A C5 C4 114.7(13) . .
F5 C5 C4 113.0(9) . .
F6A C5 C4 116.1(10) . .
F4 C5 C4 112.6(8) . .
F4A C5 C4 109.6(11) . .
F6 C5 C4 107.3(10) . .
C5 F5 F5A 43.3(14) . .
C5 F5A F5 44.6(11) . .
C4 O2 Cu1 124.1(2) . .
O4 Cu2 O4 180.0 2_554 .
O4 Cu2 O3 87.98(10) 2_554 .
O4 Cu2 O3 92.02(10) . .
O4 Cu2 O3 92.02(10) 2_554 2_554
O4 Cu2 O3 87.98(10) . 2_554
O3 Cu2 O3 179.999(1) . 2_554
O4 Cu2 N3 85.49(10) 2_554 .
O4 Cu2 N3 94.51(10) . .
O3 Cu2 N3 91.82(10) . .
O3 Cu2 N3 88.18(10) 2_554 .
O4 Cu2 N3 94.51(10) 2_554 2_554
O4 Cu2 N3 85.49(10) . 2_554
O3 Cu2 N3 88.18(10) . 2_554
O3 Cu2 N3 91.82(10) 2_554 2_554
N3 Cu2 N3 180.0 . 2_554
C7 O3 Cu2 123.5(2) . .
F9A C6 F7 122.3(14) . .
F9A C6 F7A 132.7(8) . .
F7 C6 F7A 39.7(11) . .
F9A C6 F8 35.9(11) . .
F7 C6 F8 132.8(8) . .
F7A C6 F8 114.0(8) . .
F9A C6 F8A 100.6(11) . .
F7 C6 F8A 102.8(12) . .
F7A C6 F8A 63.5(7) . .
F8 C6 F8A 64.9(7) . .
F9A C6 F9 64.2(12) . .
F7 C6 F9 65.5(13) . .
F7A C6 F9 100.9(8) . .
F8 C6 F9 96.5(8) . .
F8A C6 F9 143.1(5) . .
F9A C6 C7 111.0(7) . .
F7 C6 C7 111.4(7) . .
F7A C6 C7 116.2(6) . .
F8 C6 C7 115.8(6) . .
F8A C6 C7 106.6(5) . .
F9 C6 C7 110.2(4) . .
F7A F7 C6 72.8(12) . .
F7A F7 F9 129.4(18) . .
C6 F7 F9 65.1(11) . .
F9A F8 C6 65.4(13) . .
F9A F8 F8A 126.2(18) . .
C6 F8 F8A 61.4(7) . .
F9A F9 C6 49.7(5) . .
F9A F9 F7 94.8(8) . .
C6 F9 F7 49.4(6) . .
F7 F7A C6 67.5(12) . .
F7 F7A F8A 130.6(17) . .
C6 F7A F8A 63.9(7) . .
F7A F8A C6 52.6(5) . .
F7A F8A F8 96.3(7) . .
C6 F8A F8 53.7(5) . .
F8 F9A C6 78.7(14) . .
F8 F9A F9 135(2) . .
C6 F9A F9 66.1(11) . .
O3 C7 C8 128.2(4) . .
O3 C7 C6 113.5(4) . .
C8 C7 C6 118.3(4) . .
C9 C8 C7 122.4(4) . .
O4 C9 C8 128.2(4) . .
O4 C9 C10 111.8(3) . .
C8 C9 C10 119.9(3) . .
F12 C10 F10 107.2(4) . .
F12 C10 F11 107.9(4) . .
F10 C10 F11 106.5(3) . .
F12 C10 C9 111.9(3) . .
F10 C10 C9 110.0(4) . .
F11 C10 C9 113.0(4) . .
C9 O4 Cu2 124.6(2) . .
N1 O01 Cu1 130.2(2) . .
O01 N1 C07 124.9(3) . .
O01 N1 C01 121.7(3) . .
C07 N1 C01 112.4(3) . .
N1 C01 C02 110.1(3) . .
N1 C01 C03 106.1(3) . .
C02 C01 C03 109.9(3) . .
N1 C01 C04 100.2(2) . .
C02 C01 C04 115.3(3) . .
C03 C01 C04 114.3(3) . .
N2 C04 C06 109.1(3) . .
N2 C04 C05 105.8(3) . .
C06 C04 C05 110.6(4) . .
N2 C04 C01 101.2(3) . .
C06 C04 C01 116.1(3) . .
C05 C04 C01 113.0(3) . .
O02 N2 C07 125.3(3) . .
O02 N2 C04 122.7(3) . .
C07 N2 C04 111.3(3) . .
N1 C07 N2 108.8(3) . .
N1 C07 C08 126.4(3) . .
N2 C07 C08 124.8(3) . .
C010 C08 C09 104.5(3) . .
C010 C08 C07 127.4(3) . .
C09 C08 C07 128.0(3) . .
N3 C09 C08 111.1(3) . .
C09 N3 N4 105.3(3) . .
C09 N3 Cu2 123.1(2) . .
N4 N3 Cu2 131.1(2) . .
C010 N4 N3 112.1(3) . .
C010 N4 C041 129.0(3) . .
N3 N4 C041 118.8(3) . .
N4 C041 C042 115.0(3) . .
C041 C042 C043 111.9(3) . .
C044 C043 C042 114.7(3) . .
N4 C010 C08 107.0(3) . .
C6S C1S C5S 107.4 2_684 2_684
C6S C1S C2S 46.0 2_684 .
C5S C1S C2S 62.9 2_684 .
C6S C1S C4S 53.2 2_684 2_684
C5S C1S C4S 55.7 2_684 2_684
C2S C1S C4S 7.3 . 2_684
C4S C2S C6S 168.9 2_684 2_684
C4S C2S C8S 9.0 2_684 .
C6S C2S C8S 178.0 2_684 .
C4S C2S C3S 112.4 2_684 .
C6S C2S C3S 58.3 2_684 .
C8S C2S C3S 120.0 . .
C4S C2S C1S 125.8 2_684 .
C6S C2S C1S 63.0 2_684 .
C8S C2S C1S 118.7 . .
C3S C2S C1S 121.3 . .
C4S C2S C5S 68.7 2_684 2_684
C6S C2S C5S 118.5 2_684 2_684
C8S C2S C5S 62.8 . 2_684
C3S C2S C5S 165.0 . 2_684
C1S C2S C5S 57.5 . 2_684
C4S C2S C3S 45.0 2_684 2_684
C6S C2S C3S 125.8 2_684 2_684
C8S C2S C3S 52.5 . 2_684
C3S C2S C3S 67.5 . 2_684
C1S C2S C3S 170.6 . 2_684
C5S C2S C3S 113.1 2_684 2_684
C7S C3S C6S 71.1 2_684 2_684
C7S C3S C8S 68.7 2_684 2_684
C6S C3S C8S 139.8 2_684 2_684
C7S C3S C4S 118.3 2_684 .
C6S C3S C4S 170.6 2_684 .
C8S C3S C4S 49.6 2_684 .
C7S C3S C2S 121.7 2_684 .
C6S C3S C2S 50.6 2_684 .
C8S C3S C2S 169.5 2_684 .
C4S C3S C2S 120.0 . .
C7S C3S C4S 130.7 2_684 2_684
C6S C3S C4S 59.7 2_684 2_684
C8S C3S C4S 160.4 2_684 2_684
C4S C3S C4S 110.9 . 2_684
C2S C3S C4S 9.1 . 2_684
C7S C3S C2S 125.8 2_684 2_684
C6S C3S C2S 163.0 2_684 2_684
C8S C3S C2S 57.1 2_684 2_684
C4S C3S C2S 7.6 . 2_684
C2S C3S C2S 112.5 . 2_684
C4S C3S C2S 103.4 2_684 2_684
C7S C3S C3S 176.6 2_684 2_684
C6S C3S C3S 111.8 2_684 2_684
C8S C3S C3S 108.4 2_684 2_684
C4S C3S C3S 58.8 . 2_684
C2S C3S C3S 61.2 . 2_684
C4S C3S C3S 52.1 2_684 2_684
C2S C3S C3S 51.3 2_684 2_684
C2S C4S C8S 168.9 2_684 2_684
C2S C4S C3S 127.4 2_684 .
C8S C4S C3S 61.7 2_684 .
C2S C4S C6S 9.0 2_684 .
C8S C4S C6S 178.0 2_684 .
C3S C4S C6S 120.0 . .
C2S C4S C5S 101.8 2_684 .
C8S C4S C5S 70.8 2_684 .
C3S C4S C5S 129.8 . .
C6S C4S C5S 107.9 . .
C2S C4S C3S 58.5 2_684 2_684
C8S C4S C3S 130.7 2_684 2_684
C3S C4S C3S 69.1 . 2_684
C6S C4S C3S 50.9 . 2_684
C5S C4S C3S 155.3 . 2_684
C2S C4S C1S 47.0 2_684 2_684
C8S C4S C1S 124.2 2_684 2_684
C3S C4S C1S 174.0 . 2_684
C6S C4S C1S 54.1 . 2_684
C5S C4S C1S 55.3 . 2_684
C3S C4S C1S 105.1 2_684 2_684
C2S C6S C3S 71.1 2_684 2_684
C2S C6S C7S 121.7 2_684 .
C3S C6S C7S 50.6 2_684 .
C2S C6S C4S 2.0 2_684 .
C3S C6S C4S 69.4 2_684 .
C7S C6S C4S 120.0 . .
C2S C6S C1S 71.0 2_684 2_684
C3S C6S C1S 142.0 2_684 2_684
C7S C6S C1S 167.3 . 2_684
C4S C6S C1S 72.6 . 2_684
C3S C7S C8S 61.7 2_684 .
C3S C7S C6S 58.3 2_684 .
C8S C7S C6S 120.0 . .
C4S C8S C3S 68.7 2_684 2_684
C4S C8S C7S 118.3 2_684 .
C3S C8S C7S 49.6 2_684 .
C4S C8S C2S 2.0 2_684 .
C3S C8S C2S 70.4 2_684 .
C7S C8S C2S 120.0 . .
C4S C8S C5S 64.7 2_684 2_684
C3S C8S C5S 130.7 2_684 2_684
C7S C8S C5S 164.8 . 2_684
C2S C8S C5S 63.4 . 2_684
C1S C5S C4S 69.0 2_684 .
C1S C5S C8S 112.1 2_684 2_684
C4S C5S C8S 44.5 . 2_684
C1S C5S C2S 59.6 2_684 2_684
C4S C5S C2S 9.5 . 2_684
C8S C5S C2S 53.9 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 1.973(2) .
Cu1 O2 1.973(2) 2_665
Cu1 O1 1.999(2) 2_665
Cu1 O1 1.999(2) .
Cu1 O01 2.284(2) 2_665
Cu1 O01 2.284(2) .
O1 C2 1.258(4) .
C1 F2 1.20(3) .
C1 F1 1.254(18) .
C1 F3 1.31(2) .
C1 F3A 1.331(19) .
C1 F1A 1.37(2) .
C1 F2A 1.44(3) .
C1 C2 1.534(5) .
C2 C3 1.390(5) .
C3 C4 1.381(5) .
C4 O2 1.260(4) .
C4 C5 1.528(5) .
C5 F5A 1.20(3) .
C5 F5 1.23(2) .
C5 F6A 1.26(2) .
C5 F4 1.377(19) .
C5 F4A 1.42(3) .
C5 F6 1.43(2) .
F5 F5A 1.75(3) .
Cu2 O4 1.947(2) 2_554
Cu2 O4 1.947(2) .
Cu2 O3 1.990(2) .
Cu2 O3 1.990(2) 2_554
Cu2 N3 2.415(3) .
Cu2 N3 2.415(3) 2_554
O3 C7 1.250(4) .
C6 F9A 1.188(12) .
C6 F7 1.193(11) .
C6 F7A 1.235(9) .
C6 F8 1.281(10) .
C6 F8A 1.396(9) .
C6 F9 1.424(10) .
C6 C7 1.548(6) .
F7 F7A 0.82(2) .
F7 F9 1.43(3) .
F8 F9A 0.77(2) .
F8 F8A 1.441(15) .
F9 F9A 1.40(2) .
F7A F8A 1.391(14) .
C7 C8 1.391(6) .
C8 C9 1.373(5) .
C9 O4 1.260(4) .
C9 C10 1.533(6) .
C10 F12 1.314(5) .
C10 F10 1.331(5) .
C10 F11 1.331(5) .
O01 N1 1.301(4) .
N1 C07 1.333(4) .
N1 C01 1.501(4) .
C01 C02 1.516(5) .
C01 C03 1.523(5) .
C01 C04 1.553(5) .
C04 N2 1.498(4) .
C04 C06 1.521(5) .
C04 C05 1.531(6) .
N2 O02 1.267(4) .
N2 C07 1.363(4) .
C07 C08 1.438(5) .
C08 C010 1.392(5) .
C08 C09 1.409(5) .
C09 N3 1.328(5) .
N3 N4 1.361(4) .
N4 C010 1.336(4) .
N4 C041 1.469(5) .
C041 C042 1.480(5) .
C042 C043 1.515(5) .
C043 C044 1.498(6) .
C1S C6S 1.4058 2_684
C1S C5S 1.4580 2_684
C1S C2S 1.4915 .
C1S C4S 1.6558 2_684
C2S C4S 0.2581 2_684
C2S C6S 1.1358 2_684
C2S C8S 1.3900 .
C2S C3S 1.3900 .
C2S C5S 1.5386 2_684
C2S C3S 1.5602 2_684
C3S C7S 1.1358 2_684
C3S C6S 1.2503 2_684
C3S C8S 1.3135 2_684
C3S C4S 1.3900 .
C3S C4S 1.5072 2_684
C3S C2S 1.5603 2_684
C3S C3S 1.6455 2_684
C4S C2S 0.2582 2_684
C4S C8S 1.1358 2_684
C4S C6S 1.3900 .
C4S C5S 1.4648 .
C4S C3S 1.5073 2_684
C4S C1S 1.6558 2_684
C6S C2S 1.1358 2_684
C6S C3S 1.2503 2_684
C6S C7S 1.3900 .
C6S C1S 1.4059 2_684
C7S C3S 1.1358 2_684
C7S C8S 1.3899 .
C8S C4S 1.1358 2_684
C8S C3S 1.3135 2_684
C8S C5S 1.5303 2_684
C5S C1S 1.4580 2_684
C5S C8S 1.5303 2_684
C5S C2S 1.5386 2_684
