#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325607.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_4325607
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                100.422(6)
_cell_angle_beta                 103.107(6)
_cell_angle_gamma                104.624(6)
_cell_formula_units_Z            2
_cell_length_a                   10.453(4)
_cell_length_b                   13.234(5)
_cell_length_c                   14.385(5)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.24
_cell_volume                     1814.5(12)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0519
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18079
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.483
_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         0.493
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0549
_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)+(0.0949P)²+0.0355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                4647
_reflns_number_total             7494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_12.cif
_cod_data_source_block           phet240
_cod_original_cell_volume        1814.5(11)
_cod_database_code               4325607
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 0.05357(18) Uani 1 2 d S
O1 O -0.1467(2) -0.14292(18) 0.46612(17) 0.0649(6) Uani 1 1 d .
C1 C -0.3428(5) -0.2768(4) 0.4652(4) 0.0858(12) Uani 1 1 d .
F1 F -0.424(2) -0.3084(13) 0.3742(12) 0.153(8) Uani 0.50 1 d P
F2 F -0.2703(12) -0.3402(8) 0.4786(14) 0.134(6) Uani 0.50 1 d P
F3 F -0.432(2) -0.3021(14) 0.5206(16) 0.113(5) Uani 0.50 1 d P
F1A F -0.383(2) -0.3119(14) 0.3703(12) 0.170(8) Uani 0.50 1 d P
F2A F -0.2736(18) -0.3365(11) 0.5010(15) 0.181(9) Uani 0.50 1 d P
F3A F -0.453(2) -0.2872(15) 0.4924(17) 0.131(7) Uani 0.50 1 d P
C2 C -0.2546(4) -0.1570(3) 0.4936(3) 0.0643(9) Uani 1 1 d .
C3 C -0.3016(4) -0.0794(3) 0.5416(3) 0.0759(10) Uani 1 1 d .
H3A H -0.3824 -0.1019 0.5605 0.091 Uiso 1 1 calc R
C4 C -0.2331(4) 0.0308(3) 0.5628(3) 0.0627(9) Uani 1 1 d .
C5 C -0.2960(5) 0.1109(4) 0.6118(4) 0.0912(13) Uani 1 1 d .
F4 F -0.3214(4) 0.1764(3) 0.5563(3) 0.1372(12) Uani 1 1 d .
F5 F -0.2084(4) 0.1722(3) 0.6974(3) 0.1430(12) Uani 1 1 d .
F6 F -0.4154(3) 0.0655(2) 0.6276(3) 0.1255(10) Uani 1 1 d .
O2 O -0.1233(2) 0.07647(18) 0.54550(17) 0.0627(6) Uani 1 1 d .
Cu2 Cu -0.5000 -0.5000 0.0000 0.0607(2) Uani 1 2 d S
O3 O -0.3504(3) -0.56246(18) -0.00640(17) 0.0695(6) Uani 1 1 d .
C6 C -0.1926(6) -0.6323(4) -0.0660(4) 0.0989(15) Uani 1 1 d .
F7 F -0.1146(4) -0.6149(3) 0.0242(3) 0.1445(12) Uani 1 1 d .
F8 F -0.1105(4) -0.6208(3) -0.1237(3) 0.1486(14) Uani 1 1 d .
F9 F -0.2652(4) -0.7359(2) -0.0925(3) 0.1507(13) Uani 1 1 d .
C7 C -0.2891(4) -0.5619(3) -0.0731(3) 0.0737(10) Uani 1 1 d .
C8 C -0.3028(5) -0.5104(3) -0.1483(3) 0.0908(13) Uani 1 1 d .
H8A H -0.2507 -0.5184 -0.1930 0.109 Uiso 1 1 calc R
C9 C -0.3906(5) -0.4466(3) -0.1612(3) 0.0792(11) Uani 1 1 d .
C10 C -0.3959(8) -0.3914(5) -0.2464(5) 0.1016(16) Uani 1 1 d .
F10 F -0.385(3) -0.2916(14) -0.2129(18) 0.164(8) Uani 0.50 1 d P
F11 F -0.504(3) -0.4321(18) -0.3132(14) 0.245(15) Uani 0.50 1 d P
F12 F -0.2792(15) -0.3784(16) -0.2751(14) 0.171(5) Uani 0.50 1 d P
F10A F -0.5276(18) -0.3984(16) -0.2932(13) 0.137(7) Uani 0.50 1 d P
F11A F -0.3703(18) -0.4438(11) -0.3251(8) 0.132(4) Uani 0.50 1 d P
F12A F -0.338(2) -0.2901(12) -0.2212(16) 0.175(10) Uani 0.50 1 d P
O4 O -0.4697(3) -0.42787(19) -0.11088(19) 0.0750(7) Uani 1 1 d .
O01 O -0.0466(3) 0.01643(19) 0.33873(17) 0.0673(6) Uani 1 1 d .
N1 N -0.1513(3) 0.0318(2) 0.2806(2) 0.0620(7) Uani 1 1 d .
C01 C -0.1527(4) 0.1439(3) 0.2722(3) 0.0670(9) Uani 1 1 d .
C02 C -0.1101(5) 0.2208(3) 0.3735(3) 0.0828(12) Uani 1 1 d .
H02A H -0.1768 0.1975 0.4084 0.124 Uiso 1 1 calc R
H02B H -0.1063 0.2930 0.3666 0.124 Uiso 1 1 calc R
H02C H -0.0198 0.2211 0.4103 0.124 Uiso 1 1 calc R
C03 C -0.0472(5) 0.1801(3) 0.2167(4) 0.1009(15) Uani 1 1 d .
H03A H 0.0452 0.1928 0.2586 0.151 Uiso 1 1 calc R
H03B H -0.0548 0.2462 0.1991 0.151 Uiso 1 1 calc R
H03C H -0.0652 0.1242 0.1573 0.151 Uiso 1 1 calc R
C04 C -0.3074(5) 0.1196(3) 0.2124(3) 0.0886(13) Uani 1 1 d .
C05 C -0.4035(6) 0.1285(4) 0.2799(5) 0.1215(18) Uani 1 1 d .
H05A H -0.4974 0.1130 0.2394 0.182 Uiso 1 1 calc R
H05B H -0.3726 0.2010 0.3225 0.182 Uiso 1 1 calc R
H05C H -0.4003 0.0770 0.3199 0.182 Uiso 1 1 calc R
C06 C -0.3320(6) 0.1814(4) 0.1339(4) 0.134(2) Uani 1 1 d .
H06A H -0.4302 0.1617 0.1018 0.201 Uiso 1 1 calc R
H06B H -0.2850 0.1635 0.0853 0.201 Uiso 1 1 calc R
H06C H -0.2965 0.2583 0.1645 0.201 Uiso 1 1 calc R
N2 N -0.3425(4) 0.0010(2) 0.1643(3) 0.0977(13) Uani 1 1 d .
O02 O -0.4557(4) -0.0506(3) 0.0973(3) 0.1533(19) Uani 1 1 d .
C07 C -0.2530(4) -0.0449(3) 0.2119(3) 0.0708(10) Uani 1 1 d .
C08 C -0.2686(4) -0.1603(3) 0.1900(3) 0.0690(10) Uani 1 1 d .
C09 C -0.3747(4) -0.2432(3) 0.1174(3) 0.0782(11) Uani 1 1 d .
H09A H -0.4491 -0.2325 0.0739 0.064(10) Uiso 1 1 calc R
N3 N -0.3560(4) -0.3399(2) 0.1180(2) 0.0765(9) Uani 1 1 d .
N4 N -0.2377(3) -0.3184(2) 0.1931(2) 0.0706(8) Uani 1 1 d .
C041 C -0.1919(5) -0.4097(3) 0.2179(4) 0.1034(16) Uani 1 1 d .
H04A H -0.2673 -0.4589 0.2329 0.124 Uiso 1 1 calc R
H04B H -0.1760 -0.4494 0.1593 0.124 Uiso 1 1 calc R
C042 C -0.0677(5) -0.3819(3) 0.3002(3) 0.0852(12) Uani 1 1 d .
H04C H -0.0826 -0.3423 0.3593 0.102 Uiso 1 1 calc R
H04D H 0.0088 -0.3338 0.2854 0.102 Uiso 1 1 calc R
C043 C -0.0271(6) -0.4799(4) 0.3223(4) 0.1019(15) Uani 1 1 d .
H04E H -0.1009 -0.5249 0.3422 0.122 Uiso 1 1 calc R
H04F H -0.0204 -0.5227 0.2615 0.122 Uiso 1 1 calc R
C044 C 0.1031(6) -0.4547(4) 0.3993(4) 0.1259(19) Uani 1 1 d .
H04G H 0.1207 -0.5212 0.4087 0.189 Uiso 1 1 calc R
H04H H 0.0971 -0.4139 0.4606 0.189 Uiso 1 1 calc R
H04I H 0.1777 -0.4121 0.3797 0.189 Uiso 1 1 calc R
C010 C -0.1834(4) -0.2119(3) 0.2370(3) 0.0683(9) Uani 1 1 d .
H01A H -0.1027 -0.1788 0.2898 0.067(10) Uiso 1 1 calc R
C1S C 0.0647 0.0068 0.0218 0.261 Uani 0.50 1 d P
C2S C -0.0640 -0.0633 0.0127 0.229 Uani 0.50 1 d P
H2SA H -0.0706 -0.1240 0.0412 0.275 Uiso 0.50 1 d PR
C3S C -0.1832 -0.0454 -0.0375 0.148 Uani 0.50 1 d PR
H3SA H -0.2720 -0.0938 -0.0438 0.178 Uiso 0.50 1 d PR
C4S C -0.1737 0.0425 -0.0787 0.649 Uani 0.50 1 d PR
H4SA H -0.2560 0.0549 -0.1134 0.779 Uiso 0.50 1 d PR
C5S C -0.0450 0.1126 -0.0696 0.122 Uani 0.50 1 d PR
H5SA H -0.0385 0.1733 -0.0980 0.146 Uiso 0.50 1 d PR
C6S C 0.0741 0.0947 -0.0193 0.152 Uani 0.50 1 d PR
H6SA H 0.1630 0.1431 -0.0131 0.182 Uiso 0.50 1 d PR
C7S C 0.1735 -0.0349 0.0804 0.095 Uani 0.50 1 d P
H7SA H 0.2569 -0.0128 0.0618 0.114 Uiso 0.50 1 d PR
H7SB H 0.1413 -0.1124 0.0624 0.114 Uiso 0.50 1 d PR
C8S C 0.2025 -0.0003 0.1782 0.224 Uani 0.50 1 d P
H8SA H 0.2709 -0.0294 0.2098 0.336 Uiso 0.50 1 d PR
H8SB H 0.2372 0.0772 0.1972 0.336 Uiso 0.50 1 d PR
H8SC H 0.1203 -0.0236 0.1978 0.336 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_556
O2 Cu1 O1 91.19(10) . .
O2 Cu1 O1 88.81(10) 2_556 .
O2 Cu1 O1 88.81(10) . 2_556
O2 Cu1 O1 91.19(10) 2_556 2_556
O1 Cu1 O1 180.00(9) . 2_556
O2 Cu1 O01 81.45(9) . 2_556
O2 Cu1 O01 98.55(9) 2_556 2_556
O1 Cu1 O01 86.09(9) . 2_556
O1 Cu1 O01 93.91(9) 2_556 2_556
O2 Cu1 O01 98.55(9) . .
O2 Cu1 O01 81.45(9) 2_556 .
O1 Cu1 O01 93.91(9) . .
O1 Cu1 O01 86.09(9) 2_556 .
O01 Cu1 O01 180.0 2_556 .
C2 O1 Cu1 123.9(2) . .
F2 C1 F3A 121.5(10) . .
F2 C1 F1A 94.6(13) . .
F3A C1 F1A 105.9(15) . .
F2 C1 F2A 14.6(15) . .
F3A C1 F2A 110.9(11) . .
F1A C1 F2A 108.0(15) . .
F2 C1 F1 109.6(12) . .
F3A C1 F1 86.6(15) . .
F1A C1 F1 19.9(19) . .
F2A C1 F1 121.2(13) . .
F2 C1 F3 102.2(10) . .
F3A C1 F3 21.9(14) . .
F1A C1 F3 120.9(13) . .
F2A C1 F3 90.1(12) . .
F1 C1 F3 103.7(13) . .
F2 C1 C2 112.8(6) . .
F3A C1 C2 110.8(10) . .
F1A C1 C2 109.1(9) . .
F2A C1 C2 111.8(8) . .
F1 C1 C2 112.7(7) . .
F3 C1 C2 115.0(9) . .
F3A F3 C1 69(4) . .
F3 F3A C1 89(5) . .
O1 C2 C3 128.0(3) . .
O1 C2 C1 112.9(4) . .
C3 C2 C1 119.1(4) . .
C2 C3 C4 122.3(3) . .
O2 C4 C3 128.4(3) . .
O2 C4 C5 112.8(3) . .
C3 C4 C5 118.7(3) . .
F4 C5 F5 106.8(4) . .
F4 C5 F6 105.7(4) . .
F5 C5 F6 108.3(4) . .
F4 C5 C4 110.7(4) . .
F5 C5 C4 110.5(4) . .
F6 C5 C4 114.5(4) . .
C4 O2 Cu1 124.2(2) . .
O3 Cu2 O3 179.999(2) 2_445 .
O3 Cu2 O4 91.56(10) 2_445 2_445
O3 Cu2 O4 88.44(10) . 2_445
O3 Cu2 O4 88.44(10) 2_445 .
O3 Cu2 O4 91.56(10) . .
O4 Cu2 O4 179.999(1) 2_445 .
O3 Cu2 N3 94.46(11) 2_445 2_445
O3 Cu2 N3 85.54(11) . 2_445
O4 Cu2 N3 90.01(10) 2_445 2_445
O4 Cu2 N3 89.99(10) . 2_445
O3 Cu2 N3 85.54(11) 2_445 .
O3 Cu2 N3 94.46(11) . .
O4 Cu2 N3 89.99(10) 2_445 .
O4 Cu2 N3 90.01(10) . .
N3 Cu2 N3 180.00(12) 2_445 .
C7 O3 Cu2 125.0(3) . .
F7 C6 F8 107.6(5) . .
F7 C6 F9 105.8(5) . .
F8 C6 F9 106.0(4) . .
F7 C6 C7 112.5(4) . .
F8 C6 C7 114.0(4) . .
F9 C6 C7 110.4(4) . .
O3 C7 C8 128.4(4) . .
O3 C7 C6 112.0(4) . .
C8 C7 C6 119.5(4) . .
C7 C8 C9 123.0(4) . .
O4 C9 C8 127.9(4) . .
O4 C9 C10 113.4(4) . .
C8 C9 C10 118.7(4) . .
F11 C10 F12A 120.8(16) . .
F11 C10 F10 107.7(16) . .
F12A C10 F10 24.1(16) . .
F11 C10 F11A 71.0(14) . .
F12A C10 F11A 114.7(11) . .
F10 C10 F11A 132.9(10) . .
F11 C10 F12 115.3(14) . .
F12A C10 F12 75.6(12) . .
F10 C10 F12 99.5(11) . .
F11A C10 F12 48.5(7) . .
F11 C10 F10A 27.0(17) . .
F12A C10 F10A 101.6(13) . .
F10 C10 F10A 83.4(13) . .
F11A C10 F10A 96.1(10) . .
F12 C10 F10A 133.0(10) . .
F11 C10 C9 112.9(9) . .
F12A C10 C9 115.3(11) . .
F10 C10 C9 108.7(11) . .
F11A C10 C9 114.9(6) . .
F12 C10 C9 111.7(7) . .
F10A C10 C9 111.6(8) . .
F12A F10 C10 76(3) . .
F12A F10 F10A 114(5) . .
C10 F10 F10A 50.0(10) . .
F10A F11 C10 89(3) . .
F10A F11 F11A 140(4) . .
C10 F11 F11A 57.9(13) . .
F11A F12 C10 64.8(8) . .
F11A F12 F12A 106.3(13) . .
C10 F12 F12A 49.8(7) . .
F11 F10A C10 64(3) . .
F11 F10A F10 107(4) . .
C10 F10A F10 46.6(9) . .
F12 F11A C10 66.7(9) . .
F12 F11A F11 113.7(13) . .
C10 F11A F11 51.1(8) . .
F10 F12A C10 80(3) . .
F10 F12A F12 134(4) . .
C10 F12A F12 54.6(8) . .
C9 O4 Cu2 123.1(3) . .
N1 O01 Cu1 132.7(2) . .
O01 N1 C07 125.1(3) . .
O01 N1 C01 121.4(3) . .
C07 N1 C01 112.5(3) . .
N1 C01 C02 110.7(3) . .
N1 C01 C03 105.7(3) . .
C02 C01 C03 109.7(3) . .
N1 C01 C04 100.5(3) . .
C02 C01 C04 114.5(4) . .
C03 C01 C04 114.9(3) . .
N2 C04 C06 110.0(4) . .
N2 C04 C05 106.3(4) . .
C06 C04 C05 111.0(4) . .
N2 C04 C01 100.0(3) . .
C06 C04 C01 115.7(4) . .
C05 C04 C01 112.9(4) . .
O02 N2 C07 125.2(3) . .
O02 N2 C04 121.8(4) . .
C07 N2 C04 112.1(3) . .
N1 C07 N2 108.9(3) . .
N1 C07 C08 126.1(3) . .
N2 C07 C08 125.0(3) . .
C010 C08 C09 105.0(3) . .
C010 C08 C07 127.7(3) . .
C09 C08 C07 127.3(3) . .
N3 C09 C08 111.2(3) . .
C09 N3 N4 104.8(3) . .
C09 N3 Cu2 122.6(3) . .
N4 N3 Cu2 132.4(2) . .
C010 N4 N3 111.6(3) . .
C010 N4 C041 129.6(3) . .
N3 N4 C041 118.8(3) . .
C042 C041 N4 116.2(3) . .
C041 C042 C043 113.4(4) . .
C044 C043 C042 114.9(4) . .
N4 C010 C08 107.4(3) . .
C2S C1S C3S 80.7 2 2
C2S C1S C1S 73.6 2 2
C3S C1S C1S 153.9 2 2
C2S C1S C2S 115.7 2 .
C3S C1S C2S 163.1 2 .
C1S C1S C2S 42.0 2 .
C2S C1S C6S 5.8 2 .
C3S C1S C6S 76.6 2 .
C1S C1S C6S 78.1 2 .
C2S C1S C6S 120.0 . .
C2S C1S C7S 136.9 2 .
C3S C1S C7S 56.3 2 .
C1S C1S C7S 149.0 2 .
C2S C1S C7S 107.2 . .
C6S C1S C7S 132.8 . .
C2S C1S C4S 138.5 2 2
C3S C1S C4S 58.0 2 2
C1S C1S C4S 146.8 2 2
C2S C1S C4S 105.3 . 2
C6S C1S C4S 134.7 . 2
C7S C1S C4S 3.0 . 2
C2S C1S C6S 126.7 2 2
C3S C1S C6S 151.6 2 2
C1S C1S C6S 53.2 2 2
C2S C1S C6S 11.5 . 2
C6S C1S C6S 131.3 . 2
C7S C1S C6S 95.9 . 2
C4S C1S C6S 93.9 2 2
C2S C1S C5S 171.1 2 2
C3S C1S C5S 105.5 2 2
C1S C1S C5S 99.5 2 2
C2S C1S C5S 57.8 . 2
C6S C1S C5S 176.9 . 2
C7S C1S C5S 49.5 . 2
C4S C1S C5S 47.5 2 2
C6S C1S C5S 46.4 2 2
C6S C2S C1S 161.2 2 2
C6S C2S C3S 110.1 2 .
C1S C2S C3S 55.8 2 .
C6S C2S C1S 129.0 2 .
C1S C2S C1S 64.3 2 .
C3S C2S C1S 120.0 . .
C6S C2S C5S 55.0 2 2
C1S C2S C5S 138.5 2 2
C3S C2S C5S 165.1 . 2
C1S C2S C5S 74.7 . 2
C6S C2S C2S 153.1 2 2
C1S C2S C2S 38.6 2 2
C3S C2S C2S 94.3 . 2
C1S C2S C2S 25.8 . 2
C5S C2S C2S 100.3 2 2
C1S C3S C7S 76.3 2 2
C1S C3S C2S 43.5 2 .
C7S C3S C2S 119.7 2 .
C1S C3S C4S 76.6 2 .
C7S C3S C4S 2.8 2 .
C2S C3S C4S 120.0 . .
C1S C3S C6S 58.0 2 2
C7S C3S C6S 134.2 2 2
C2S C3S C6S 14.9 . 2
C4S C3S C6S 134.7 . 2
C7S C4S C8S 66.9 2 2
C7S C4S C5S 109.7 2 .
C8S C4S C5S 94.6 2 .
C7S C4S C3S 40.5 2 .
C8S C4S C3S 105.3 2 .
C5S C4S C3S 120.0 . .
C7S C4S C1S 53.4 2 2
C8S C4S C1S 108.6 2 2
C5S C4S C1S 74.7 . 2
C3S C4S C1S 45.3 . 2
C6S C5S C4S 120.0 . .
C6S C5S C7S 117.2 . 2
C4S C5S C7S 3.8 . 2
C6S C5S C2S 14.9 . 2
C4S C5S C2S 105.3 . 2
C7S C5S C2S 102.4 2 2
C6S C5S C1S 62.3 . 2
C4S C5S C1S 57.8 . 2
C7S C5S C1S 54.9 2 2
C2S C5S C1S 47.5 2 2
C6S C5S C8S 125.1 . 2
C4S C5S C8S 42.4 . 2
C7S C5S C8S 41.0 2 2
C2S C5S C8S 113.3 2 2
C1S C5S C8S 77.4 2 2
C2S C6S C5S 110.1 2 .
C2S C6S C1S 13.0 2 .
C5S C6S C1S 120.0 . .
C2S C6S C3S 55.0 2 2
C5S C6S C3S 165.1 . 2
C1S C6S C3S 45.3 . 2
C2S C6S C1S 39.5 2 2
C5S C6S C1S 71.3 . 2
C1S C6S C1S 48.8 . 2
C3S C6S C1S 93.9 2 2
C4S C7S C3S 136.6 2 2
C4S C7S C8S 109.2 2 .
C3S C7S C8S 111.7 2 .
C4S C7S C5S 66.5 2 2
C3S C7S C5S 122.7 2 2
C8S C7S C5S 94.5 . 2
C4S C7S C1S 123.6 2 .
C3S C7S C1S 47.5 2 .
C8S C7S C1S 114.0 . .
C5S C7S C1S 75.6 2 .
C7S C8S C4S 3.9 . 2
C7S C8S C5S 44.5 . 2
C4S C8S C5S 43.1 2 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.978(2) .
Cu1 O2 1.978(2) 2_556
Cu1 O1 2.007(2) .
Cu1 O1 2.007(2) 2_556
Cu1 O01 2.322(2) 2_556
Cu1 O01 2.322(2) .
O1 C2 1.260(4) .
C1 F2 1.277(13) .
C1 F3A 1.28(2) .
C1 F1A 1.291(17) .
C1 F2A 1.296(14) .
C1 F1 1.313(15) .
C1 F3 1.38(2) .
C1 C2 1.545(5) .
F3 F3A 0.51(3) .
C2 C3 1.386(5) .
C3 C4 1.395(5) .
C4 O2 1.256(4) .
C4 C5 1.532(6) .
C5 F4 1.315(5) .
C5 F5 1.328(6) .
C5 F6 1.331(5) .
Cu2 O3 1.956(2) 2_445
Cu2 O3 1.956(2) .
Cu2 O4 2.045(3) 2_445
Cu2 O4 2.045(3) .
Cu2 N3 2.359(3) 2_445
Cu2 N3 2.359(3) .
O3 C7 1.269(4) .
C6 F7 1.311(6) .
C6 F8 1.324(5) .
C6 F9 1.325(6) .
C6 C7 1.536(6) .
C7 C8 1.379(6) .
C8 C9 1.400(6) .
C9 O4 1.258(4) .
C9 C10 1.533(6) .
C10 F11 1.23(2) .
C10 F12A 1.270(16) .
C10 F10 1.289(18) .
C10 F11A 1.335(11) .
C10 F12 1.355(11) .
C10 F10A 1.360(18) .
F10 F12A 0.53(4) .
F10 F10A 1.76(3) .
F11 F10A 0.62(4) .
F11 F11A 1.49(3) .
F12 F11A 1.105(14) .
F12 F12A 1.61(2) .
O01 N1 1.303(3) .
N1 C07 1.324(4) .
N1 C01 1.514(4) .
C01 C02 1.515(5) .
C01 C03 1.535(5) .
C01 C04 1.571(6) .
C04 N2 1.509(5) .
C04 C06 1.523(5) .
C04 C05 1.558(7) .
N2 O02 1.278(4) .
N2 C07 1.365(5) .
C07 C08 1.461(5) .
C08 C010 1.384(5) .
C08 C09 1.404(5) .
C09 N3 1.343(5) .
N3 N4 1.372(4) .
N4 C010 1.348(4) .
N4 C041 1.480(5) .
C041 C042 1.459(6) .
C042 C043 1.527(5) .
C043 C044 1.464(7) .
C1S C2S 0.9698 2
C1S C3S 1.1655 2
C1S C1S 1.3056 2
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.5366 .
C1S C4S 1.5939 2
C1S C6S 1.6991 2
C1S C5S 1.8179 2
C2S C6S 0.4365 2
C2S C1S 0.9698 2
C2S C3S 1.3900 .
C2S C5S 1.5939 2
C2S C2S 2.0101 2
C3S C1S 1.1655 2
C3S C7S 1.3159 2
C3S C4S 1.3900 .
C3S C6S 1.5939 2
C4S C7S 0.0996 2
C4S C8S 1.3718 2
C4S C5S 1.3900 .
C4S C1S 1.5938 2
C5S C6S 1.3900 .
C5S C7S 1.4267 2
C5S C2S 1.5939 2
C5S C1S 1.8178 2
C5S C8S 2.0294 2
C6S C2S 0.4365 2
C6S C3S 1.5939 2
C6S C1S 1.6990 2
C7S C4S 0.0996 2
C7S C3S 1.3159 2
C7S C8S 1.3358 .
C7S C5S 1.4268 2
C8S C4S 1.3718 2
C8S C5S 2.0294 2
