#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325600.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_4325600
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                99.944(2)
_cell_angle_beta                 102.506(2)
_cell_angle_gamma                103.967(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9068(18)
_cell_length_b                   12.971(2)
_cell_length_c                   13.694(3)
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.20
_cell_volume                     1619.5(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      30(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0427
_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       -17
_diffrn_reflns_number            15726
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       bulk
_exptl_crystal_F_000             814
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+0.7792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                5476
_reflns_number_total             6526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_05.cif
_cod_data_source_block           tol030
_cod_original_cell_volume        1619.4(5)
_cod_original_formula_sum        'C27.50 H29 Cu F12 N4 O6'
_cod_database_code               4325600
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.5000 0.01252(11) Uani 1 2 d S . .
O1 O 0.14322(19) -0.06938(14) 0.46668(14) 0.0210(4) Uani 1 1 d . . .
C1 C 0.3029(3) -0.10991(19) 0.37473(18) 0.0170(5) Uani 1 1 d . . .
F1 F 0.20335(15) -0.16161(11) 0.28493(10) 0.0217(3) Uani 1 1 d . . .
F2 F 0.32338(15) -0.18648(11) 0.42578(11) 0.0195(3) Uani 1 1 d . . .
F3 F 0.42613(15) -0.06799(11) 0.35218(11) 0.0208(3) Uani 1 1 d . . .
C2 C 0.2507(3) -0.02566(19) 0.43663(18) 0.0164(5) Uani 1 1 d . . .
C3 C 0.3229(3) 0.08424(19) 0.45225(18) 0.0172(5) Uani 1 1 d . . .
H3A H 0.4023 0.1043 0.4240 0.021 Uiso 1 1 calc R . .
C4 C 0.2814(3) 0.1664(2) 0.50887(17) 0.0180(5) Uani 1 1 d . . .
C5 C 0.3801(3) 0.2845(2) 0.53453(19) 0.0237(6) Uani 1 1 d . . .
F4 F 0.47340(16) 0.29976(11) 0.47761(11) 0.0244(3) Uani 1 1 d . . .
F5 F 0.30227(17) 0.35509(12) 0.52190(12) 0.0287(4) Uani 1 1 d . . .
F6 F 0.45791(18) 0.31446(13) 0.63376(11) 0.0323(4) Uani 1 1 d . . .
O2 O 0.1749(2) 0.15629(15) 0.54366(13) 0.0241(4) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 1.0000 0.01647(11) Uani 1 2 d S . .
O3 O 0.33825(18) 0.56107(13) 1.00141(13) 0.0180(4) Uani 1 1 d . . .
C6 C 0.1700(3) 0.63199(19) 1.06186(19) 0.0202(5) Uani 1 1 d . . .
F7 F 0.24617(16) 0.73705(11) 1.08495(11) 0.0220(3) Uani 1 1 d . . .
F8 F 0.08487(17) 0.62134(12) 1.12519(13) 0.0315(4) Uani 1 1 d . . .
F9 F 0.08532(16) 0.60847(13) 0.96659(12) 0.0288(4) Uani 1 1 d . . .
C7 C 0.2724(3) 0.56068(18) 1.07046(19) 0.0186(5) Uani 1 1 d . . .
C8 C 0.2852(3) 0.50690(19) 1.1499(2) 0.0213(5) Uani 1 1 d . . .
H8A H 0.2286 0.5140 1.1971 0.026 Uiso 1 1 calc R . .
C9 C 0.3791(3) 0.44276(19) 1.16185(19) 0.0193(5) Uani 1 1 d . . .
C10 C 0.3879(3) 0.3850(2) 1.2507(2) 0.0231(6) Uani 1 1 d . . .
F10 F 0.35419(16) 0.27703(11) 1.21467(11) 0.0252(3) Uani 1 1 d . . .
F11 F 0.52216(18) 0.41700(13) 1.31272(12) 0.0335(4) Uani 1 1 d . . .
F12 F 0.3003(2) 0.40299(14) 1.30861(14) 0.0423(5) Uani 1 1 d . . .
O4 O 0.46332(18) 0.42525(13) 1.10887(13) 0.0188(4) Uani 1 1 d . . .
O01 O 0.02533(18) -0.01626(14) 0.65153(14) 0.0240(4) Uani 1 1 d . . .
N1 N 0.1359(2) -0.03599(16) 0.70956(17) 0.0217(5) Uani 1 1 d . . .
C01 C 0.1324(3) -0.14903(19) 0.7230(2) 0.0224(6) Uani 1 1 d . . .
C02 C 0.0263(4) -0.1770(2) 0.7868(2) 0.0401(8) Uani 1 1 d . . .
H02A H -0.0721 -0.1880 0.7452 0.060 Uiso 1 1 calc R . .
H02B H 0.0499 -0.1169 0.8477 0.060 Uiso 1 1 calc R . .
H02C H 0.0330 -0.2441 0.8086 0.060 Uiso 1 1 calc R . .
C03 C 0.0794(3) -0.23060(19) 0.61869(19) 0.0202(5) Uani 1 1 d . . .
H03A H -0.0226 -0.2380 0.5883 0.030 Uiso 1 1 calc R . .
H03B H 0.0900 -0.3018 0.6277 0.030 Uiso 1 1 calc R . .
H03C H 0.1365 -0.2044 0.5730 0.030 Uiso 1 1 calc R . .
C04 C 0.2932(3) -0.12932(19) 0.77993(19) 0.0240(6) Uani 1 1 d . . .
C05 C 0.3201(4) -0.1901(2) 0.8648(2) 0.0407(8) Uani 1 1 d . . .
H05A H 0.4243 -0.1724 0.8958 0.061 Uiso 1 1 calc R . .
H05B H 0.2802 -0.2690 0.8354 0.061 Uiso 1 1 calc R . .
H05C H 0.2732 -0.1679 0.9176 0.061 Uiso 1 1 calc R . .
C06 C 0.3886(3) -0.1447(2) 0.7078(2) 0.0236(6) Uani 1 1 d . . .
H06A H 0.4882 -0.1312 0.7486 0.035 Uiso 1 1 calc R . .
H06B H 0.3859 -0.0931 0.6634 0.035 Uiso 1 1 calc R . .
H06C H 0.3529 -0.2196 0.6651 0.035 Uiso 1 1 calc R . .
N2 N 0.3371(3) -0.00876(17) 0.82769(16) 0.0252(5) Uani 1 1 d . . .
O02 O 0.4543(3) 0.04054(15) 0.89696(15) 0.0398(6) Uani 1 1 d . . .
C07 C 0.2462(3) 0.04107(19) 0.77891(19) 0.0206(5) Uani 1 1 d . . .
C08 C 0.2656(3) 0.15649(19) 0.80017(18) 0.0191(5) Uani 1 1 d . . .
C09 C 0.3809(3) 0.23984(19) 0.87201(19) 0.0198(5) Uani 1 1 d . . .
H09A H 0.4612 0.2277 0.9157 0.024 Uiso 1 1 calc R . .
N3 N 0.3619(2) 0.33722(16) 0.87031(16) 0.0191(4) Uani 1 1 d . . .
N4 N 0.2350(2) 0.31748(16) 0.79737(16) 0.0185(4) Uani 1 1 d . . .
C041 C 0.1894(3) 0.4106(2) 0.7698(2) 0.0252(6) Uani 1 1 d . . .
H04A H 0.2673 0.4574 0.7486 0.030 Uiso 1 1 calc R . .
H04B H 0.1758 0.4548 0.8315 0.030 Uiso 1 1 calc R . .
C042 C 0.0520(3) 0.37791(19) 0.68451(19) 0.0212(5) Uani 1 1 d . . .
H04C H -0.0268 0.3310 0.7048 0.025 Uiso 1 1 calc R . .
H04D H 0.0651 0.3352 0.6218 0.025 Uiso 1 1 calc R . .
C043 C 0.0111(3) 0.4785(2) 0.6615(2) 0.0253(6) Uani 1 1 d . . .
H04E H 0.0069 0.5239 0.7262 0.030 Uiso 1 1 calc R . .
H04F H 0.0877 0.5223 0.6370 0.030 Uiso 1 1 calc R . .
C044 C -0.1319(3) 0.4527(2) 0.5821(2) 0.0303(6) Uani 1 1 d . . .
H04G H -0.1514 0.5210 0.5711 0.045 Uiso 1 1 calc R . .
H04H H -0.2090 0.4109 0.6064 0.045 Uiso 1 1 calc R . .
H04I H -0.1282 0.4094 0.5171 0.045 Uiso 1 1 calc R . .
C010 C 0.1743(3) 0.21101(19) 0.75440(18) 0.0187(5) Uani 1 1 d . . .
H01A H 0.0855 0.1787 0.7025 0.022 Uiso 1 1 calc R . .
C1S C 0.2280(15) 0.0005(8) 1.1117(6) 0.0211(16) Uani 0.50 1 d P . 1
H1SA H 0.304(7) 0.026(5) 1.082(5) 0.032 Uiso 0.50 1 d P A 1
H1SB H 0.246(7) 0.046(6) 1.187(5) 0.032 Uiso 0.50 1 d P B 1
H1SC H 0.237(9) -0.043(6) 1.118(6) 0.032 Uiso 0.50 1 d P C 1
C2S C 0.0902(7) 0.0047(4) 1.0447(4) 0.0148(10) Uani 0.50 1 d P . 1
C3S C 0.0912(10) 0.0828(8) 0.9894(7) 0.0099(17) Uani 0.50 1 d P . 1
H3SA H 0.184(6) 0.138(4) 0.994(4) 0.012 Uiso 0.50 1 d P D 1
C4S C -0.0376(7) 0.0899(5) 0.9272(5) 0.0188(11) Uani 0.50 1 d P . 1
H4SA H -0.028(6) 0.149(5) 0.895(4) 0.023 Uiso 0.50 1 d P E 1
C5S C -0.1643(9) 0.0156(6) 0.9251(6) 0.0237(17) Uani 0.50 1 d P . 1
H5SA H -0.234(19) -0.002(11) 0.871(10) 0.028 Uiso 0.50 1 d P F 1
C6S C -0.1674(8) -0.0640(4) 0.9777(5) 0.0207(11) Uani 0.50 1 d P . 1
H6SA H -0.249(7) -0.106(5) 0.975(4) 0.025 Uiso 0.50 1 d P G 1
C7S C -0.0382(11) -0.0707(8) 1.0380(7) 0.0143(18) Uani 0.50 1 d P . 1
H7SB H -0.040(8) -0.114(5) 1.069(5) 0.017 Uiso 0.50 1 d P H 1
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 O01 98.22(7) . .
O1 Cu1 O01 81.78(7) 2_556 .
O1 Cu1 O01 81.78(7) . 2_556
O1 Cu1 O01 98.22(7) 2_556 2_556
O01 Cu1 O01 180.0 . 2_556
O1 Cu1 O2 86.23(7) . .
O1 Cu1 O2 93.77(7) 2_556 .
O01 Cu1 O2 93.75(6) . .
O01 Cu1 O2 86.25(6) 2_556 .
O1 Cu1 O2 93.77(7) . 2_556
O1 Cu1 O2 86.23(7) 2_556 2_556
O01 Cu1 O2 86.25(6) . 2_556
O01 Cu1 O2 93.75(6) 2_556 2_556
O2 Cu1 O2 180.0 . 2_556
C2 O1 Cu1 125.69(15) . .
F3 C1 F2 107.32(19) . .
F3 C1 F1 106.95(18) . .
F2 C1 F1 106.93(19) . .
F3 C1 C2 114.2(2) . .
F2 C1 C2 110.69(18) . .
F1 C1 C2 110.44(19) . .
O1 C2 C3 129.3(2) . .
O1 C2 C1 112.4(2) . .
C3 C2 C1 118.3(2) . .
C2 C3 C4 121.4(2) . .
O2 C4 C3 128.1(2) . .
O2 C4 C5 114.3(2) . .
C3 C4 C5 117.6(2) . .
F4 C5 F5 107.2(2) . .
F4 C5 F6 107.1(2) . .
F5 C5 F6 106.7(2) . .
F4 C5 C4 114.0(2) . .
F5 C5 C4 111.1(2) . .
F6 C5 C4 110.4(2) . .
C4 O2 Cu1 121.57(16) . .
O3 Cu2 O3 179.998(1) . 2_667
O3 Cu2 O4 87.84(7) . 2_667
O3 Cu2 O4 92.16(7) 2_667 2_667
O3 Cu2 O4 92.16(7) . .
O3 Cu2 O4 87.84(7) 2_667 .
O4 Cu2 O4 179.999(2) 2_667 .
O3 Cu2 N3 95.28(7) . .
O3 Cu2 N3 84.72(7) 2_667 .
O4 Cu2 N3 89.26(7) 2_667 .
O4 Cu2 N3 90.74(7) . .
O3 Cu2 N3 84.72(7) . 2_667
O3 Cu2 N3 95.28(7) 2_667 2_667
O4 Cu2 N3 90.74(7) 2_667 2_667
O4 Cu2 N3 89.26(7) . 2_667
N3 Cu2 N3 180.00(10) . 2_667
C7 O3 Cu2 124.21(17) . .
F9 C6 F7 107.6(2) . .
F9 C6 F8 107.6(2) . .
F7 C6 F8 107.25(18) . .
F9 C6 C7 111.06(19) . .
F7 C6 C7 109.8(2) . .
F8 C6 C7 113.3(2) . .
O3 C7 C8 128.2(2) . .
O3 C7 C6 112.3(2) . .
C8 C7 C6 119.5(2) . .
C7 C8 C9 121.5(2) . .
O4 C9 C8 128.4(2) . .
O4 C9 C10 112.6(2) . .
C8 C9 C10 119.0(2) . .
F12 C10 F10 107.24(19) . .
F12 C10 F11 107.4(2) . .
F10 C10 F11 106.8(2) . .
F12 C10 C9 113.8(2) . .
F10 C10 C9 110.5(2) . .
F11 C10 C9 110.8(2) . .
C9 O4 Cu2 124.06(16) . .
N1 O01 Cu1 126.55(14) . .
O01 N1 C07 124.3(2) . .
O01 N1 C01 121.82(19) . .
C07 N1 C01 112.3(2) . .
N1 C01 C03 110.3(2) . .
N1 C01 C02 106.1(2) . .
C03 C01 C02 109.7(2) . .
N1 C01 C04 100.15(19) . .
C03 C01 C04 114.9(2) . .
C02 C01 C04 114.9(2) . .
N2 C04 C05 109.0(2) . .
N2 C04 C06 106.0(2) . .
C05 C04 C06 110.6(2) . .
N2 C04 C01 100.8(2) . .
C05 C04 C01 115.7(2) . .
C06 C04 C01 113.7(2) . .
O02 N2 C07 124.9(2) . .
O02 N2 C04 123.0(2) . .
C07 N2 C04 111.6(2) . .
N1 C07 N2 108.4(2) . .
N1 C07 C08 126.5(2) . .
N2 C07 C08 125.2(2) . .
C010 C08 C09 104.8(2) . .
C010 C08 C07 127.3(2) . .
C09 C08 C07 127.9(2) . .
N3 C09 C08 110.8(2) . .
C09 N3 N4 105.3(2) . .
C09 N3 Cu2 123.42(17) . .
N4 N3 Cu2 129.73(15) . .
C010 N4 N3 112.2(2) . .
C010 N4 C041 128.7(2) . .
N3 N4 C041 118.89(19) . .
N4 C041 C042 113.6(2) . .
C041 C042 C043 110.4(2) . .
C044 C043 C042 113.9(2) . .
N4 C010 C08 106.8(2) . .
C5S C1S C2S 19.8(8) 2_557 .
C5S C1S C6S 51.0(9) 2_557 2_557
C2S C1S C6S 39.4(4) . 2_557
C5S C1S C4S 35.5(10) 2_557 2_557
C2S C1S C4S 46.3(5) . 2_557
C6S C1S C4S 84.8(6) 2_557 2_557
C5S C2S C6S 86.7(8) 2_557 2_557
C5S C2S C3S 127.8(8) 2_557 .
C6S C2S C3S 41.2(5) 2_557 .
C5S C2S C4S 71.9(7) 2_557 2_557
C6S C2S C4S 156.1(8) 2_557 2_557
C3S C2S C4S 157.5(7) . 2_557
C5S C2S C7S 110.5(9) 2_557 .
C6S C2S C7S 158.7(7) 2_557 .
C3S C2S C7S 120.0(6) . .
C4S C2S C7S 38.8(6) 2_557 .
C5S C2S C1S 15.0(6) 2_557 .
C6S C2S C1S 79.6(7) 2_557 .
C3S C2S C1S 120.0(7) . .
C4S C2S C1S 81.7(6) 2_557 .
C7S C2S C1S 120.0(8) . .
C5S C2S C7S 143.8(8) 2_557 2_557
C6S C2S C7S 58.8(6) 2_557 2_557
C3S C2S C7S 19.0(4) . 2_557
C4S C2S C7S 138.6(6) 2_557 2_557
C7S C2S C7S 101.4(6) . 2_557
C1S C2S C7S 138.4(7) . 2_557
C5S C2S C3S 121.8(8) 2_557 2_557
C6S C2S C3S 145.8(7) 2_557 2_557
C3S C2S C3S 107.4(6) . 2_557
C4S C2S C3S 50.8(4) 2_557 2_557
C7S C2S C3S 13.0(6) . 2_557
C1S C2S C3S 132.4(7) . 2_557
C7S C2S C3S 88.6(4) 2_557 2_557
C5S C2S C2S 159.6(8) 2_557 2_557
C6S C2S C2S 103.8(6) 2_557 2_557
C3S C2S C2S 64.1(5) . 2_557
C4S C2S C2S 93.9(5) 2_557 2_557
C7S C2S C2S 56.0(5) . 2_557
C1S C2S C2S 174.5(6) . 2_557
C7S C2S C2S 45.4(4) 2_557 2_557
C3S C2S C2S 43.3(4) 2_557 2_557
C7S C3S C6S 149(2) 2_557 2_557
C7S C3S C2S 106(2) 2_557 .
C6S C3S C2S 52.3(6) 2_557 .
C7S C3S C4S 19.3(17) 2_557 .
C6S C3S C4S 168.4(10) 2_557 .
C2S C3S C4S 121.1(8) . .
C7S C3S C2S 34.8(18) 2_557 2_557
C6S C3S C2S 122.6(9) 2_557 2_557
C2S C3S C2S 72.6(6) . 2_557
C4S C3S C2S 48.8(4) . 2_557
C7S C3S C5S 124(2) 2_557 2_557
C6S C3S C5S 32.2(6) 2_557 2_557
C2S C3S C5S 20.1(3) . 2_557
C4S C3S C5S 140.4(7) . 2_557
C2S C3S C5S 91.6(6) 2_557 2_557
C7S C4S C2S 71.4(9) 2_557 2_557
C7S C4S C5S 108.9(10) 2_557 .
C2S C4S C5S 37.6(4) 2_557 .
C7S C4S C3S 11.4(9) 2_557 .
C2S C4S C3S 80.4(6) 2_557 .
C5S C4S C3S 117.3(7) . .
C7S C4S C1S 122.9(10) 2_557 2_557
C2S C4S C1S 52.0(4) 2_557 2_557
C5S C4S C1S 16.6(4) . 2_557
C3S C4S C1S 132.4(6) . 2_557
C1S C5S C2S 145.2(13) 2_557 2_557
C1S C5S C6S 106.2(12) 2_557 .
C2S C5S C6S 52.8(6) 2_557 .
C1S C5S C4S 127.9(13) 2_557 .
C2S C5S C4S 70.6(7) 2_557 .
C6S C5S C4S 122.5(8) . .
C1S C5S C7S 149.0(13) 2_557 2_557
C2S C5S C7S 43.4(6) 2_557 2_557
C6S C5S C7S 95.4(6) . 2_557
C4S C5S C7S 27.3(5) . 2_557
C1S C5S C3S 123.9(12) 2_557 2_557
C2S C5S C3S 32.1(5) 2_557 2_557
C6S C5S C3S 20.8(3) . 2_557
C4S C5S C3S 102.0(7) . 2_557
C7S C5S C3S 74.7(4) 2_557 2_557
C3S C6S C2S 86.5(8) 2_557 2_557
C3S C6S C5S 127.0(8) 2_557 .
C2S C6S C5S 40.6(4) 2_557 .
C3S C6S C7S 11.5(9) 2_557 .
C2S C6S C7S 79.7(8) 2_557 .
C5S C6S C7S 119.4(8) . .
C3S C6S C1S 145.7(9) 2_557 2_557
C2S C6S C1S 61.0(6) 2_557 2_557
C5S C6S C1S 22.8(5) . 2_557
C7S C6S C1S 140.6(8) . 2_557
C3S C7S C4S 149(3) 2_557 2_557
C3S C7S C2S 132(2) 2_557 .
C4S C7S C2S 69.9(8) 2_557 .
C3S C7S C6S 19.3(16) 2_557 .
C4S C7S C6S 168.5(11) 2_557 .
C2S C7S C6S 119.6(9) . .
C3S C7S C2S 54.6(19) 2_557 2_557
C4S C7S C2S 145.7(10) 2_557 2_557
C2S C7S C2S 78.6(6) . 2_557
C6S C7S C2S 41.5(4) . 2_557
C3S C7S C5S 153(2) 2_557 2_557
C4S C7S C5S 43.9(6) 2_557 2_557
C2S C7S C5S 26.1(4) . 2_557
C6S C7S C5S 145.1(8) . 2_557
C2S C7S C5S 103.6(7) 2_557 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 1.9458(16) .
Cu1 O1 1.9458(16) 2_556
Cu1 O01 2.0890(19) .
Cu1 O01 2.0890(19) 2_556
Cu1 O2 2.2150(19) .
Cu1 O2 2.2150(19) 2_556
O1 C2 1.266(3) .
C1 F3 1.335(3) .
C1 F2 1.339(3) .
C1 F1 1.344(3) .
C1 C2 1.524(3) .
C2 C3 1.388(3) .
C3 C4 1.404(3) .
C4 O2 1.237(3) .
C4 C5 1.539(4) .
C5 F4 1.334(3) .
C5 F5 1.341(3) .
C5 F6 1.346(3) .
Cu2 O3 1.9536(17) .
Cu2 O3 1.9536(17) 2_667
Cu2 O4 1.9643(16) 2_667
Cu2 O4 1.9643(16) .
Cu2 N3 2.396(2) .
Cu2 N3 2.396(2) 2_667
O3 C7 1.260(3) .
C6 F9 1.328(3) .
C6 F7 1.333(3) .
C6 F8 1.336(3) .
C6 C7 1.529(3) .
C7 C8 1.389(3) .
C8 C9 1.393(4) .
C9 O4 1.253(3) .
C9 C10 1.532(3) .
C10 F12 1.329(3) .
C10 F10 1.335(3) .
C10 F11 1.337(3) .
O01 N1 1.314(3) .
N1 C07 1.338(3) .
N1 C01 1.502(3) .
C01 C03 1.523(3) .
C01 C02 1.524(3) .
C01 C04 1.552(4) .
C04 N2 1.503(3) .
C04 C05 1.525(4) .
C04 C06 1.529(4) .
N2 O02 1.270(3) .
N2 C07 1.358(3) .
C07 C08 1.431(3) .
C08 C010 1.389(4) .
C08 C09 1.411(3) .
C09 N3 1.324(3) .
N3 N4 1.362(3) .
N4 C010 1.334(3) .
N4 C041 1.468(3) .
C041 C042 1.503(4) .
C042 C043 1.519(3) .
C043 C044 1.510(4) .
C1S C5S 0.677(12) 2_557
C1S C2S 1.489(13) .
C1S C6S 1.675(12) 2_557
C1S C4S 1.870(15) 2_557
C2S C5S 0.883(8) 2_557
C2S C6S 1.081(7) 2_557
C2S C3S 1.364(12) .
C2S C4S 1.366(8) 2_557
C2S C7S 1.379(12) .
C2S C7S 1.605(12) 2_557
C2S C3S 1.790(10) 2_557
C2S C2S 1.898(13) 2_557
C3S C7S 0.544(7) 2_557
C3S C6S 0.901(11) 2_557
C3S C4S 1.406(9) .
C3S C2S 1.790(10) 2_557
C3S C5S 2.029(14) 2_557
C4S C7S 0.911(12) 2_557
C4S C2S 1.366(8) 2_557
C4S C5S 1.376(10) .
C4S C1S 1.870(15) 2_557
C5S C1S 0.677(12) 2_557
C5S C2S 0.883(8) 2_557
C5S C6S 1.356(10) .
C5S C7S 1.880(14) 2_557
C5S C3S 2.029(14) 2_557
C6S C3S 0.901(11) 2_557
C6S C2S 1.081(7) 2_557
C6S C7S 1.396(9) .
C6S C1S 1.675(12) 2_557
C7S C3S 0.544(7) 2_557
C7S C4S 0.911(12) 2_557
C7S C2S 1.605(12) 2_557
C7S C5S 1.880(14) 2_557
