#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325603.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_4325603
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            'C27.5 H29 Cu F12 N4 O6'
_chemical_formula_weight         803.09
_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                100.365(5)
_cell_angle_beta                 102.594(4)
_cell_angle_gamma                103.263(5)
_cell_formula_units_Z            2
_cell_length_a                   10.105(3)
_cell_length_b                   12.996(3)
_cell_length_c                   14.018(4)
_cell_measurement_reflns_used    3942
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.28
_cell_volume                     1696.7(8)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7142
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             814
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     586
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.7082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                4125
_reflns_number_total             4755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_08.cif
_cod_data_source_block           tol240
_cod_original_cell_volume        1696.6(8)
_cod_original_formula_sum        'C27.50 H29 Cu F12 N4 O6'
_cod_database_code               4325603
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 0.0000 0.0000 0.5000 0.04190(18) Uani 1 2 d S
O1 O 0.1259(2) -0.07746(17) 0.45304(16) 0.0503(5) Uani 1 1 d .
C1 C 0.2972(4) -0.1148(3) 0.3784(3) 0.0653(10) Uani 1 1 d .
F1 F 0.2101(3) -0.1700(2) 0.2916(2) 0.1097(9) Uani 1 1 d .
F2 F 0.330(3) -0.178(2) 0.4364(18) 0.091(5) Uani 0.50 1 d P
F3 F 0.4286(19) -0.0678(13) 0.3648(12) 0.079(3) Uani 0.50 1 d P
F2A F 0.308(3) -0.193(2) 0.424(2) 0.113(7) Uani 0.50 1 d P
F3A F 0.402(2) -0.0760(16) 0.3554(16) 0.138(8) Uani 0.50 1 d P
C2 C 0.2347(3) -0.0334(3) 0.4307(2) 0.0496(8) Uani 1 1 d .
C3 C 0.3018(3) 0.0758(3) 0.4507(3) 0.0549(8) Uani 1 1 d .
H3A H 0.3820 0.0973 0.4288 0.066 Uiso 1 1 calc R
C4 C 0.2554(3) 0.1544(3) 0.5016(2) 0.0505(8) Uani 1 1 d .
C5 C 0.3445(5) 0.2723(3) 0.5290(3) 0.0678(10) Uani 1 1 d .
F4 F 0.4541(17) 0.2907(15) 0.4770(12) 0.078(2) Uani 0.50 1 d P
F5 F 0.2673(19) 0.3371(10) 0.5230(15) 0.108(6) Uani 0.50 1 d P
F6 F 0.428(2) 0.3021(17) 0.6189(18) 0.103(6) Uani 0.50 1 d P
F4A F 0.425(2) 0.2875(18) 0.4868(17) 0.125(7) Uani 0.50 1 d P
F5A F 0.271(2) 0.3357(13) 0.4967(16) 0.130(7) Uani 0.50 1 d P
F6A F 0.390(2) 0.3036(18) 0.6284(18) 0.119(7) Uani 0.50 1 d P
O2 O 0.1468(2) 0.14118(17) 0.53203(16) 0.0523(5) Uani 1 1 d .
Cu2 Cu 0.5000 0.5000 1.0000 0.04690(19) Uani 1 2 d S
O3 O 0.3465(2) 0.56547(16) 1.00168(16) 0.0503(5) Uani 1 1 d .
C6 C 0.1784(4) 0.6361(3) 1.0560(3) 0.0693(10) Uani 1 1 d .
F7 F 0.2483(3) 0.73932(19) 1.0796(2) 0.1036(9) Uani 1 1 d .
F8 F 0.0929(3) 0.6256(2) 1.1139(2) 0.1074(10) Uani 1 1 d .
F9 F 0.1013(3) 0.6149(2) 0.9628(2) 0.1036(9) Uani 1 1 d .
C7 C 0.2799(4) 0.5658(2) 1.0669(3) 0.0534(8) Uani 1 1 d .
C8 C 0.2913(4) 0.5143(3) 1.1441(3) 0.0693(10) Uani 1 1 d .
H8A H 0.2357 0.5230 1.1882 0.083 Uiso 1 1 calc R
C9 C 0.3808(4) 0.4507(3) 1.1593(3) 0.0570(9) Uani 1 1 d .
C10 C 0.3844(6) 0.3952(4) 1.2464(4) 0.0814(13) Uani 1 1 d .
F10 F 0.326(2) 0.2983(11) 1.2222(14) 0.159(8) Uani 0.50 1 d P
F11 F 0.5168(15) 0.4008(13) 1.2935(11) 0.119(6) Uani 0.50 1 d P
F12 F 0.3533(19) 0.4468(11) 1.3227(8) 0.124(4) Uani 0.50 1 d P
F10A F 0.2609(11) 0.3806(12) 1.2707(11) 0.128(4) Uani 0.50 1 d P
F11A F 0.376(2) 0.2936(11) 1.2154(14) 0.126(6) Uani 0.50 1 d P
F12A F 0.484(2) 0.4407(16) 1.3164(10) 0.207(11) Uani 0.50 1 d P
O4 O 0.4650(2) 0.43174(17) 1.11015(17) 0.0550(6) Uani 1 1 d .
O01 O 0.0461(2) -0.01516(17) 0.66354(16) 0.0535(5) Uani 1 1 d .
N1 N 0.1540(3) -0.03257(19) 0.72017(19) 0.0456(6) Uani 1 1 d .
C01 C 0.1576(3) -0.1439(2) 0.7302(2) 0.0491(8) Uani 1 1 d .
C02 C 0.0567(5) -0.1769(3) 0.7919(3) 0.0778(12) Uani 1 1 d .
H02A H -0.0386 -0.1887 0.7529 0.117 Uiso 1 1 calc R
H02B H 0.0775 -0.1201 0.8517 0.117 Uiso 1 1 calc R
H02C H 0.0671 -0.2428 0.8104 0.117 Uiso 1 1 calc R
C03 C 0.1085(4) -0.2220(3) 0.6278(3) 0.0641(9) Uani 1 1 d .
H03A H 0.0099 -0.2311 0.5994 0.096 Uiso 1 1 calc R
H03B H 0.1230 -0.2912 0.6342 0.096 Uiso 1 1 calc R
H03C H 0.1614 -0.1935 0.5845 0.096 Uiso 1 1 calc R
C04 C 0.3146(4) -0.1224(2) 0.7842(3) 0.0600(9) Uani 1 1 d .
C05 C 0.3464(5) -0.1830(3) 0.8651(3) 0.0884(14) Uani 1 1 d .
H05A H 0.4467 -0.1641 0.8940 0.133 Uiso 1 1 calc R
H05B H 0.3111 -0.2600 0.8360 0.133 Uiso 1 1 calc R
H05C H 0.3017 -0.1633 0.9167 0.133 Uiso 1 1 calc R
C06 C 0.4066(4) -0.1344(3) 0.7119(3) 0.0794(11) Uani 1 1 d .
H06A H 0.5030 -0.1199 0.7499 0.119 Uiso 1 1 calc R
H06B H 0.4001 -0.0836 0.6704 0.119 Uiso 1 1 calc R
H06C H 0.3746 -0.2073 0.6702 0.119 Uiso 1 1 calc R
N2 N 0.3511(3) -0.0035(2) 0.8323(2) 0.0620(8) Uani 1 1 d .
O02 O 0.4675(3) 0.0465(2) 0.8967(2) 0.0941(10) Uani 1 1 d .
C07 C 0.2591(3) 0.0435(2) 0.7865(2) 0.0487(8) Uani 1 1 d .
C08 C 0.2737(3) 0.1583(2) 0.8073(2) 0.0478(7) Uani 1 1 d .
C09 C 0.3804(4) 0.2410(2) 0.8799(3) 0.0562(8) Uani 1 1 d .
H09A H 0.4565 0.2298 0.9235 0.067 Uiso 1 1 calc R
N3 N 0.3587(3) 0.3372(2) 0.8783(2) 0.0562(7) Uani 1 1 d .
N4 N 0.2382(3) 0.31748(19) 0.80418(19) 0.0517(7) Uani 1 1 d .
C041 C 0.1914(4) 0.4083(3) 0.7782(3) 0.0716(11) Uani 1 1 d .
H04A H 0.2669 0.4555 0.7605 0.086 Uiso 1 1 calc R
H04B H 0.1757 0.4498 0.8374 0.086 Uiso 1 1 calc R
C042 C 0.0639(4) 0.3802(3) 0.6960(3) 0.0609(9) Uani 1 1 d .
H04C H -0.0127 0.3339 0.7133 0.073 Uiso 1 1 calc R
H04D H 0.0786 0.3389 0.6362 0.073 Uiso 1 1 calc R
C043 C 0.0217(5) 0.4794(3) 0.6725(3) 0.0779(12) Uani 1 1 d .
H04E H 0.0137 0.5229 0.7338 0.094 Uiso 1 1 calc R
H04F H 0.0966 0.5232 0.6516 0.094 Uiso 1 1 calc R
C044 C -0.1118(5) 0.4550(4) 0.5937(4) 0.0946(14) Uani 1 1 d .
H04G H -0.1305 0.5219 0.5834 0.142 Uiso 1 1 calc R
H04H H -0.1875 0.4136 0.6143 0.142 Uiso 1 1 calc R
H04I H -0.1044 0.4136 0.5320 0.142 Uiso 1 1 calc R
C010 C 0.1849(3) 0.2115(2) 0.7612(2) 0.0494(8) Uani 1 1 d .
H01A H 0.1024 0.1792 0.7094 0.059 Uiso 1 1 calc R
C1A C -0.1868 0.0058 0.8913 0.125 Uani 0.50 1 d P
H1AA H -0.1549 0.0712 0.8701 0.188 Uiso 0.50 1 d P
H1AB H -0.2162 -0.0558 0.8345 0.188 Uiso 0.50 1 d P
H1AC H -0.2649 0.0100 0.9189 0.188 Uiso 0.50 1 d P
C2A C -0.0865 -0.0049 0.9580 0.146 Uani 0.50 1 d P
C3A C 0.0335 0.0760 0.9630 0.128 Uani 0.50 1 d P
H3AA H 0.0262 0.1301 0.9252 0.154 Uiso 0.50 1 d P
C4A C 0.1642 0.0785 1.0227 0.148 Uani 0.50 1 d P
H4AA H 0.2471 0.1344 1.0261 0.178 Uiso 0.50 1 d P
C5A C 0.1748 0.0002 1.0774 0.342 Uani 0.50 1 d P
H5AA H 0.2650 0.0019 1.1186 0.410 Uiso 0.50 1 d P
C6A C 0.0548 -0.0807 1.0724 0.192 Uani 0.50 1 d P
H6AA H 0.0621 -0.1348 1.1102 0.230 Uiso 0.50 1 d P
C7A C -0.0759 -0.0832 1.0128 0.106 Uani 0.50 1 d P
H7AA H -0.1588 -0.1391 1.0093 0.127 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
O1 Cu1 O1 180.0 . 2_556
O1 Cu1 O2 90.91(9) . .
O1 Cu1 O2 89.09(9) 2_556 .
O1 Cu1 O2 89.09(9) . 2_556
O1 Cu1 O2 90.91(9) 2_556 2_556
O2 Cu1 O2 180.0 . 2_556
O1 Cu1 O01 99.45(8) . .
O1 Cu1 O01 80.55(8) 2_556 .
O2 Cu1 O01 93.77(8) . .
O2 Cu1 O01 86.23(8) 2_556 .
O1 Cu1 O01 80.55(8) . 2_556
O1 Cu1 O01 99.45(8) 2_556 2_556
O2 Cu1 O01 86.23(8) . 2_556
O2 Cu1 O01 93.77(8) 2_556 2_556
O01 Cu1 O01 180.0 . 2_556
C2 O1 Cu1 124.4(2) . .
F3A C1 F2 106.6(15) . .
F3A C1 F1 102.5(11) . .
F2 C1 F1 112.1(14) . .
F3A C1 F2A 113.3(15) . .
F2 C1 F2A 12(3) . .
F1 C1 F2A 100.6(14) . .
F3A C1 F3 7.5(17) . .
F2 C1 F3 101.1(13) . .
F1 C1 F3 109.5(8) . .
F2A C1 F3 108.8(13) . .
F3A C1 C2 115.4(9) . .
F2 C1 C2 109.8(12) . .
F1 C1 C2 110.4(3) . .
F2A C1 C2 113.1(12) . .
F3 C1 C2 113.7(8) . .
O1 C2 C3 127.9(3) . .
O1 C2 C1 113.0(3) . .
C3 C2 C1 119.1(3) . .
C4 C3 C2 122.6(3) . .
O2 C4 C3 127.5(3) . .
O2 C4 C5 113.7(3) . .
C3 C4 C5 118.8(3) . .
F4A C5 F5 112.2(14) . .
F4A C5 F6 98.4(17) . .
F5 C5 F6 107.2(14) . .
F4A C5 F5A 98.2(16) . .
F5 C5 F5A 16.7(18) . .
F6 C5 F5A 119.9(14) . .
F4A C5 F6A 116.9(15) . .
F5 C5 F6A 93.5(15) . .
F6 C5 F6A 19(2) . .
F5A C5 F6A 108.7(15) . .
F4A C5 F4 2.4(17) . .
F5 C5 F4 114.3(12) . .
F6 C5 F4 96.5(12) . .
F5A C5 F4 100.5(12) . .
F6A C5 F4 115.1(14) . .
F4A C5 C4 113.8(12) . .
F5 C5 C4 111.3(8) . .
F6 C5 C4 113.1(9) . .
F5A C5 C4 111.6(9) . .
F6A C5 C4 107.5(11) . .
F4 C5 C4 113.5(8) . .
C4 O2 Cu1 124.1(2) . .
O3 Cu2 O3 180.000(1) 2_667 .
O3 Cu2 O4 91.88(9) 2_667 2_667
O3 Cu2 O4 88.12(9) . 2_667
O3 Cu2 O4 88.12(9) 2_667 .
O3 Cu2 O4 91.88(9) . .
O4 Cu2 O4 179.998(1) 2_667 .
O3 Cu2 N3 94.98(10) 2_667 2_667
O3 Cu2 N3 85.02(10) . 2_667
O4 Cu2 N3 90.62(9) 2_667 2_667
O4 Cu2 N3 89.38(9) . 2_667
O3 Cu2 N3 85.02(10) 2_667 .
O3 Cu2 N3 94.98(10) . .
O4 Cu2 N3 89.38(9) 2_667 .
O4 Cu2 N3 90.62(9) . .
N3 Cu2 N3 179.999(2) 2_667 .
C7 O3 Cu2 124.7(2) . .
F7 C6 F8 106.6(3) . .
F7 C6 F9 106.2(4) . .
F8 C6 F9 108.0(4) . .
F7 C6 C7 110.5(3) . .
F8 C6 C7 113.7(3) . .
F9 C6 C7 111.5(3) . .
O3 C7 C8 128.0(3) . .
O3 C7 C6 112.5(3) . .
C8 C7 C6 119.5(3) . .
C9 C8 C7 122.9(3) . .
O4 C9 C8 127.8(3) . .
O4 C9 C10 113.2(3) . .
C8 C9 C10 119.0(3) . .
F12A C10 F10 125.8(14) . .
F12A C10 F11A 112.4(14) . .
F10 C10 F11A 25.0(13) . .
F12A C10 F12 66.5(12) . .
F10 C10 F12 113.5(11) . .
F11A C10 F12 131.6(8) . .
F12A C10 F11 33.3(15) . .
F10 C10 F11 103.3(12) . .
F11A C10 F11 83.1(11) . .
F12 C10 F11 97.5(9) . .
F12A C10 F10A 113.5(12) . .
F10 C10 F10A 72.5(10) . .
F11A C10 F10A 97.2(9) . .
F12 C10 F10A 50.1(6) . .
F11 C10 F10A 135.5(8) . .
F12A C10 C9 112.3(7) . .
F10 C10 C9 114.9(10) . .
F11A C10 C9 110.0(8) . .
F12 C10 C9 114.5(5) . .
F11 C10 C9 111.0(7) . .
F10A C10 C9 110.5(6) . .
F11A F10 C10 86(3) . .
F11A F10 F10A 142(3) . .
C10 F10 F10A 57.8(8) . .
F12A F11 C10 62.5(18) . .
F12A F11 F11A 105(2) . .
C10 F11 F11A 47.3(7) . .
F10A F12 C10 67.2(8) . .
F10A F12 F12A 116.8(12) . .
C10 F12 F12A 53.0(6) . .
F12 F10A C10 62.7(6) . .
F12 F10A F10 104.5(10) . .
C10 F10A F10 49.7(6) . .
F10 F11A C10 69(2) . .
F10 F11A F11 110(4) . .
C10 F11A F11 49.5(8) . .
F11 F12A C10 84(2) . .
F11 F12A F12 138(3) . .
C10 F12A F12 60.4(10) . .
C9 O4 Cu2 124.1(2) . .
N1 O01 Cu1 130.95(18) . .
O01 N1 C07 124.9(2) . .
O01 N1 C01 121.9(2) . .
C07 N1 C01 112.3(3) . .
N1 C01 C03 110.2(3) . .
N1 C01 C02 106.2(3) . .
C03 C01 C02 109.6(3) . .
N1 C01 C04 100.6(2) . .
C03 C01 C04 114.7(3) . .
C02 C01 C04 114.8(3) . .
N2 C04 C05 109.1(3) . .
N2 C04 C06 106.6(3) . .
C05 C04 C06 110.7(3) . .
N2 C04 C01 100.1(3) . .
C05 C04 C01 116.0(3) . .
C06 C04 C01 113.3(3) . .
O02 N2 C07 125.4(3) . .
O02 N2 C04 122.0(3) . .
C07 N2 C04 111.7(3) . .
N1 C07 N2 108.9(3) . .
N1 C07 C08 126.0(3) . .
N2 C07 C08 125.2(3) . .
C010 C08 C09 104.5(3) . .
C010 C08 C07 127.9(3) . .
C09 C08 C07 127.6(3) . .
N3 C09 C08 110.9(3) . .
C09 N3 N4 105.7(3) . .
C09 N3 Cu2 122.8(2) . .
N4 N3 Cu2 131.20(19) . .
C010 N4 N3 111.2(3) . .
C010 N4 C041 129.5(3) . .
N3 N4 C041 119.2(3) . .
N4 C041 C042 115.6(3) . .
C041 C042 C043 112.7(3) . .
C044 C043 C042 114.8(4) . .
N4 C010 C08 107.7(3) . .
C5A C1A C2A 35.9 2_557 .
C5A C1A C6A 81.2 2_557 2_557
C2A C1A C6A 56.4 . 2_557
C5A C1A C4A 26.4 2_557 2_557
C2A C1A C4A 42.4 . 2_557
C6A C1A C4A 98.2 2_557 2_557
C5A C2A C4A 79.8 2_557 2_557
C5A C2A C6A 76.7 2_557 2_557
C4A C2A C6A 155.6 2_557 2_557
C5A C2A C1A 16.4 2_557 .
C4A C2A C1A 92.1 2_557 .
C6A C2A C1A 66.3 2_557 .
C5A C2A C3A 118.0 2_557 .
C4A C2A C3A 161.2 2_557 .
C6A C2A C3A 41.3 2_557 .
C1A C2A C3A 106.6 . .
C5A C2A C7A 121.6 2_557 .
C4A C2A C7A 41.9 2_557 .
C6A C2A C7A 160.7 2_557 .
C1A C2A C7A 133.0 . .
C3A C2A C7A 120.0 . .
C5A C2A C3A 135.3 2_557 2_557
C4A C2A C3A 55.9 2_557 2_557
C6A C2A C3A 146.0 2_557 2_557
C1A C2A C3A 147.6 . 2_557
C3A C2A C3A 105.6 . 2_557
C7A C2A C3A 14.7 . 2_557
C5A C2A C7A 130.4 2_557 2_557
C4A C2A C7A 147.9 2_557 2_557
C6A C2A C7A 54.0 2_557 2_557
C1A C2A C7A 119.8 . 2_557
C3A C2A C7A 13.3 . 2_557
C7A C2A C7A 107.0 . 2_557
C3A C2A C7A 92.6 2_557 2_557
C5A C2A C2A 171.0 2_557 2_557
C4A C2A C2A 102.3 2_557 2_557
C6A C2A C2A 100.0 2_557 2_557
C1A C2A C2A 165.5 . 2_557
C3A C2A C2A 59.1 . 2_557
C7A C2A C2A 61.0 . 2_557
C3A C2A C2A 46.5 2_557 2_557
C7A C2A C2A 46.1 2_557 2_557
C7A C3A C6A 161.9 2_557 2_557
C7A C3A C4A 12.2 2_557 .
C6A C3A C4A 174.1 2_557 .
C7A C3A C2A 123.0 2_557 .
C6A C3A C2A 61.9 2_557 .
C4A C3A C2A 120.0 . .
C7A C3A C2A 49.6 2_557 2_557
C6A C3A C2A 135.3 2_557 2_557
C4A C3A C2A 45.8 . 2_557
C2A C3A C2A 74.4 . 2_557
C7A C3A C5A 145.2 2_557 2_557
C6A C3A C5A 37.5 2_557 2_557
C4A C3A C5A 144.2 . 2_557
C2A C3A C5A 24.4 . 2_557
C2A C3A C5A 98.4 2_557 2_557
C7A C4A C2A 79.8 2_557 2_557
C7A C4A C5A 121.6 2_557 .
C2A C4A C5A 41.9 2_557 .
C7A C4A C3A 5.9 2_557 .
C2A C4A C3A 78.4 2_557 .
C5A C4A C3A 120.0 . .
C7A C4A C1A 124.4 2_557 2_557
C2A C4A C1A 45.5 2_557 2_557
C5A C4A C1A 8.4 . 2_557
C3A C4A C1A 123.7 . 2_557
C1A C5A C2A 127.7 2_557 2_557
C1A C5A C6A 79.9 2_557 .
C2A C5A C6A 62.0 2_557 .
C1A C5A C4A 145.2 2_557 .
C2A C5A C4A 58.4 2_557 .
C6A C5A C4A 120.0 . .
C1A C5A C3A 99.5 2_557 2_557
C2A C5A C3A 37.5 2_557 2_557
C6A C5A C3A 24.4 . 2_557
C4A C5A C3A 95.7 . 2_557
C3A C6A C2A 76.7 2_557 2_557
C3A C6A C1A 132.3 2_557 2_557
C2A C6A C1A 57.3 2_557 2_557
C3A C6A C5A 118.1 2_557 .
C2A C6A C5A 41.3 2_557 .
C1A C6A C5A 18.9 2_557 .
C3A C6A C7A 5.9 2_557 .
C2A C6A C7A 78.9 2_557 .
C1A C6A C7A 135.6 2_557 .
C5A C6A C7A 120.0 . .
C3A C7A C4A 161.9 2_557 2_557
C3A C7A C6A 12.2 2_557 .
C4A C7A C6A 174.1 2_557 .
C3A C7A C2A 115.7 2_557 .
C4A C7A C2A 58.4 2_557 .
C6A C7A C2A 120.0 . .
C3A C7A C2A 43.7 2_557 2_557
C4A C7A C2A 130.4 2_557 2_557
C6A C7A C2A 47.2 . 2_557
C2A C7A C2A 73.0 . 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.944(2) .
Cu1 O1 1.944(2) 2_556
Cu1 O2 1.983(2) .
Cu1 O2 1.983(2) 2_556
Cu1 O01 2.291(2) .
Cu1 O01 2.291(2) 2_556
O1 C2 1.249(4) .
C1 F3A 1.20(2) .
C1 F2 1.298(18) .
C1 F1 1.303(5) .
C1 F2A 1.31(2) .
C1 F3 1.397(18) .
C1 C2 1.512(5) .
C2 C3 1.374(5) .
C3 C4 1.369(5) .
C4 O2 1.249(4) .
C4 C5 1.520(5) .
C5 F4A 1.11(2) .
C5 F5 1.274(16) .
C5 F6 1.29(2) .
C5 F5A 1.306(16) .
C5 F6A 1.32(2) .
C5 F4 1.453(18) .
Cu2 O3 1.935(2) 2_667
Cu2 O3 1.935(2) .
Cu2 O4 1.971(2) 2_667
Cu2 O4 1.971(2) .
Cu2 N3 2.383(3) 2_667
Cu2 N3 2.383(3) .
O3 C7 1.248(4) .
C6 F7 1.308(5) .
C6 F8 1.309(4) .
C6 F9 1.311(5) .
C6 C7 1.524(5) .
C7 C8 1.369(5) .
C8 C9 1.368(5) .
C9 O4 1.244(4) .
C9 C10 1.525(6) .
C10 F12A 1.191(14) .
C10 F10 1.211(14) .
C10 F11A 1.290(14) .
C10 F12 1.296(9) .
C10 F11 1.335(15) .
C10 F10A 1.345(9) .
F10 F11A 0.55(3) .
F10 F10A 1.515(19) .
F11 F12A 0.74(3) .
F11 F11A 1.74(2) .
F12 F10A 1.119(12) .
F12 F12A 1.37(2) .
O01 N1 1.293(3) .
N1 C07 1.315(4) .
N1 C01 1.486(4) .
C01 C03 1.507(4) .
C01 C02 1.514(5) .
C01 C04 1.537(5) .
C04 N2 1.494(4) .
C04 C05 1.513(5) .
C04 C06 1.528(5) .
N2 O02 1.263(4) .
N2 C07 1.338(4) .
C07 C08 1.433(4) .
C08 C010 1.376(4) .
C08 C09 1.396(4) .
C09 N3 1.321(4) .
N3 N4 1.355(4) .
N4 C010 1.330(4) .
N4 C041 1.445(4) .
C041 C042 1.451(5) .
C042 C043 1.516(5) .
C043 C044 1.473(6) .
C1A C5A 0.4548 2_557
C1A C2A 1.2728 .
C1A C6A 1.3845 2_557
C1A C4A 1.7827 2_557
C2A C5A 0.9429 2_557
C2A C4A 1.2027 2_557
C2A C6A 1.2604 2_557
C2A C3A 1.3900 .
C2A C7A 1.3901 .
C2A C3A 1.6443 2_557
C2A C7A 1.6869 2_557
C2A C2A 1.8448 2_557
C3A C7A 0.4625 2_557
C3A C6A 0.9429 2_557
C3A C4A 1.3900 .
C3A C2A 1.6443 2_557
C3A C5A 2.0134 2_557
C4A C7A 0.9429 2_557
C4A C2A 1.2027 2_557
C4A C5A 1.3900 .
C4A C1A 1.7826 2_557
C5A C1A 0.4548 2_557
C5A C2A 0.9429 2_557
C5A C6A 1.3900 .
C5A C3A 2.0134 2_557
C6A C3A 0.9430 2_557
C6A C2A 1.2604 2_557
C6A C1A 1.3845 2_557
C6A C7A 1.3900 .
C7A C3A 0.4625 2_557
C7A C4A 0.9429 2_557
C7A C2A 1.6869 2_557
