#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325647.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_4325647
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            'C28.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         817.11
_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                98.535(14)
_cell_angle_beta                 107.394(14)
_cell_angle_gamma                99.654(14)
_cell_formula_units_Z            2
_cell_length_a                   10.606(11)
_cell_length_b                   13.298(14)
_cell_length_c                   13.487(15)
_cell_measurement_reflns_used    1189
_cell_measurement_temperature    75(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.50
_cell_volume                     1749(3)
_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      75(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.2494
_diffrn_reflns_av_sigmaI/netI    0.4168
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14290
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.2515
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                1970
_reflns_number_total             7292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_52.cif
_cod_data_source_block           ettol075
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325647
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 0.5000 0.0377(4) Uani 1 2 d S
O1 O 0.6373(5) 0.4077(3) 0.4453(3) 0.0473(14) Uani 1 1 d .
C1 C 0.7976(9) 0.3765(6) 0.3620(6) 0.057(3) Uani 1 1 d .
F1 F 0.6883(11) 0.3200(10) 0.2678(8) 0.084(5) Uani 0.50 1 d P
F2 F 0.8335(15) 0.3116(11) 0.4249(10) 0.103(6) Uani 0.50 1 d P
F3 F 0.8951(13) 0.4175(10) 0.3483(15) 0.172(6) Uani 0.50 1 d P
F1A F 0.7268(15) 0.3498(11) 0.2617(13) 0.116(6) Uani 0.50 1 d P
F2A F 0.8093(13) 0.2888(10) 0.3907(11) 0.071(4) Uani 0.50 1 d P
F3A F 0.9209(14) 0.4215(13) 0.3434(12) 0.091(5) Uani 0.50 1 d P
C2 C 0.7344(7) 0.4526(6) 0.4230(6) 0.048(2) Uani 1 1 d .
C3 C 0.7945(7) 0.5616(5) 0.4434(5) 0.049(2) Uani 1 1 d .
H3A H 0.8679 0.5830 0.4190 0.058 Uiso 1 1 calc R
C4 C 0.7492(7) 0.6373(5) 0.4975(5) 0.0371(19) Uani 1 1 d .
C5 C 0.8269(7) 0.7496(5) 0.5221(6) 0.044(2) Uani 1 1 d .
F4 F 0.7433(5) 0.8114(4) 0.4842(5) 0.102(2) Uani 1 1 d .
F5 F 0.9271(4) 0.7659(3) 0.4835(3) 0.0636(14) Uani 1 1 d .
F6 F 0.8828(5) 0.7871(4) 0.6275(3) 0.0886(18) Uani 1 1 d .
O2 O 0.6494(4) 0.6259(3) 0.5315(3) 0.0415(13) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.0390(4) Uani 1 2 d S
O3 O 0.0036(4) -0.0499(3) 0.1318(3) 0.0415(13) Uani 1 1 d .
C6 C -0.0188(8) -0.0559(6) 0.2986(6) 0.059(2) Uani 1 1 d .
F7 F -0.0711(5) -0.1581(3) 0.2854(3) 0.0813(16) Uani 1 1 d .
F8 F 0.1079(11) -0.0646(8) 0.3354(9) 0.059(4) Uani 0.50 1 d P
F8A F 0.1243(12) -0.0228(8) 0.3495(8) 0.051(3) Uani 0.50 1 d P
F9 F -0.0586(4) -0.0045(3) 0.3745(3) 0.0727(14) Uani 1 1 d .
C7 C -0.0569(7) -0.0182(5) 0.1948(6) 0.043(2) Uani 1 1 d .
C8 C -0.1565(7) 0.0437(5) 0.1722(6) 0.046(2) Uani 1 1 d .
H8A H -0.1950 0.0640 0.2250 0.056 Uiso 1 1 calc R
C9 C -0.1975(7) 0.0740(5) 0.0792(5) 0.038(2) Uani 1 1 d .
C10 C -0.3141(7) 0.1348(5) 0.0568(6) 0.046(2) Uani 1 1 d .
F10 F -0.2655(4) 0.2348(3) 0.0592(3) 0.0583(12) Uani 1 1 d .
F11 F -0.4089(4) 0.0949(4) -0.0385(4) 0.0776(15) Uani 1 1 d .
F12 F -0.3782(4) 0.1345(3) 0.1298(3) 0.0586(13) Uani 1 1 d .
O4 O -0.1546(4) 0.0620(3) 0.0004(3) 0.0381(13) Uani 1 1 d .
O01 O 0.4482(4) 0.5124(3) 0.3444(4) 0.0456(14) Uani 1 1 d .
N1 N 0.3291(6) 0.5310(4) 0.2894(4) 0.0437(17) Uani 1 1 d .
C01 C 0.3117(7) 0.6401(5) 0.2682(5) 0.0395(19) Uani 1 1 d .
C02 C 0.3822(7) 0.6601(5) 0.1883(6) 0.057(2) Uani 1 1 d .
H02A H 0.4804 0.6712 0.2224 0.086 Uiso 1 1 calc R
H02B H 0.3612 0.7223 0.1621 0.086 Uiso 1 1 calc R
H02C H 0.3506 0.5998 0.1286 0.086 Uiso 1 1 calc R
C03 C 0.3796(7) 0.7214(5) 0.3734(5) 0.047(2) Uani 1 1 d .
H03A H 0.4780 0.7285 0.3957 0.071 Uiso 1 1 calc R
H03B H 0.3455 0.6985 0.4283 0.071 Uiso 1 1 calc R
H03C H 0.3583 0.7888 0.3632 0.071 Uiso 1 1 calc R
C04 C 0.1551(7) 0.6211(5) 0.2243(5) 0.041(2) Uani 1 1 d .
C05 C 0.1010(7) 0.6765(5) 0.1372(5) 0.051(2) Uani 1 1 d .
H05A H 0.1255 0.7520 0.1660 0.077 Uiso 1 1 calc R
H05B H 0.0021 0.6530 0.1078 0.077 Uiso 1 1 calc R
H05C H 0.1401 0.6609 0.0810 0.077 Uiso 1 1 calc R
C06 C 0.0869(7) 0.6361(5) 0.3097(6) 0.055(2) Uani 1 1 d .
H06A H 0.1065 0.7105 0.3420 0.083 Uiso 1 1 calc R
H06B H 0.1220 0.5976 0.3645 0.083 Uiso 1 1 calc R
H06C H -0.0114 0.6098 0.2768 0.083 Uiso 1 1 calc R
N2 N 0.1170(6) 0.5004(5) 0.1791(5) 0.0512(18) Uani 1 1 d .
O02 O -0.0008(5) 0.4520(4) 0.1158(4) 0.0552(15) Uani 1 1 d .
C07 C 0.2204(7) 0.4552(5) 0.2226(6) 0.043(2) Uani 1 1 d .
C08 C 0.2144(6) 0.3430(5) 0.2009(5) 0.0354(19) Uani 1 1 d .
C09 C 0.1058(7) 0.2623(5) 0.1278(5) 0.044(2) Uani 1 1 d .
H09A H 0.0217 0.2735 0.0863 0.053 Uiso 1 1 calc R
N3 N 0.1384(5) 0.1670(4) 0.1252(4) 0.0444(17) Uani 1 1 d .
N4 N 0.2717(5) 0.1892(4) 0.1956(4) 0.0388(16) Uani 1 1 d .
C041 C 0.3405(7) 0.1035(5) 0.2099(5) 0.040(2) Uani 1 1 d .
H04A H 0.3793 0.0909 0.1522 0.048 Uiso 1 1 calc R
H04B H 0.2724 0.0396 0.2026 0.048 Uiso 1 1 calc R
C042 C 0.4523(7) 0.1214(5) 0.3152(5) 0.043(2) Uani 1 1 d .
H04C H 0.4147 0.1350 0.3736 0.051 Uiso 1 1 calc R
H04D H 0.5224 0.1839 0.3223 0.051 Uiso 1 1 calc R
C043 C 0.5195(7) 0.0254(5) 0.3262(6) 0.044(2) Uani 1 1 d .
H04E H 0.4497 -0.0356 0.3235 0.053 Uiso 1 1 calc R
H04F H 0.5496 0.0087 0.2642 0.053 Uiso 1 1 calc R
C044 C 0.6411(7) 0.0406(6) 0.4280(6) 0.059(2) Uani 1 1 d .
H04G H 0.6761 -0.0230 0.4283 0.089 Uiso 1 1 calc R
H04H H 0.6122 0.0553 0.4902 0.089 Uiso 1 1 calc R
H04I H 0.7124 0.0992 0.4306 0.089 Uiso 1 1 calc R
C010 C 0.3178(7) 0.2922(5) 0.2403(5) 0.040(2) Uani 1 1 d .
H01A H 0.4054 0.3243 0.2899 0.048 Uiso 1 1 calc R
C9S C -0.6956 0.2436 -0.0530 0.069 Uani 0.50 1 d PD
H9SA H -0.7757 0.2324 -0.1138 0.103 Uiso 0.50 1 d P
H9SB H -0.6398 0.1973 -0.0674 0.103 Uiso 0.50 1 d P
H9SC H -0.7210 0.2300 0.0072 0.103 Uiso 0.50 1 d P
C1S C -0.6055 0.3724 -0.0255 0.045 Uani 0.50 1 d PD
C2S C -0.6238 0.4489 -0.0850 0.067 Uani 0.50 1 d P
H2SA H -0.7039 0.4377 -0.1459 0.081 Uiso 0.50 1 d P
C3S C -0.5262 0.5415 -0.0564 0.067 Uani 0.50 1 d P
H3SA H -0.5388 0.5943 -0.0976 0.080 Uiso 0.50 1 d P
C4S C -0.4103 0.5578 0.0317 0.048 Uani 0.50 1 d PD
C5S C -0.3920 0.4813 0.0913 0.054 Uani 0.50 1 d P
H5SA H -0.3119 0.4925 0.1521 0.064 Uiso 0.50 1 d P
C6S C -0.4896 0.3886 0.0627 0.064 Uani 0.50 1 d P
H6SA H -0.4769 0.3358 0.1038 0.077 Uiso 0.50 1 d P
C7S C -0.3035 0.6636 0.0574 0.061 Uani 0.50 1 d PD
H7SA H -0.2443 0.6551 0.0166 0.074 Uiso 0.50 1 d P
H7SB H -0.2493 0.6779 0.1311 0.074 Uiso 0.50 1 d P
C8S C -0.3618 0.7561 0.0353 0.064 Uani 0.50 1 d PD
H8SA H -0.2895 0.8168 0.0532 0.096 Uiso 0.50 1 d P
H8SB H -0.4140 0.7439 -0.0387 0.096 Uiso 0.50 1 d P
H8SC H -0.4191 0.7669 0.0772 0.096 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) 2_666 .
O2 Cu1 O01 87.21(18) 2_666 2_666
O2 Cu1 O01 92.78(18) . 2_666
O2 Cu1 O01 92.78(18) 2_666 .
O2 Cu1 O01 87.22(18) . .
O01 Cu1 O01 179.999(1) 2_666 .
O2 Cu1 O1 93.6(2) 2_666 .
O2 Cu1 O1 86.4(2) . .
O01 Cu1 O1 100.20(18) 2_666 .
O01 Cu1 O1 79.79(18) . .
O2 Cu1 O1 86.4(2) 2_666 2_666
O2 Cu1 O1 93.6(2) . 2_666
O01 Cu1 O1 79.80(18) 2_666 2_666
O01 Cu1 O1 100.20(18) . 2_666
O1 Cu1 O1 179.999(2) . 2_666
C2 O1 Cu1 120.4(5) . .
F3 C1 F2A 112.0(13) . .
F3 C1 F1A 94.3(15) . .
F2A C1 F1A 104.4(11) . .
F3 C1 F2 107.1(14) . .
F2A C1 F2 21.2(10) . .
F1A C1 F2 125.6(11) . .
F3 C1 F1 115.7(13) . .
F2A C1 F1 89.0(10) . .
F1A C1 F1 22.6(12) . .
F2 C1 F1 109.1(10) . .
F3 C1 F3A 3.4(13) . .
F2A C1 F3A 108.9(12) . .
F1A C1 F3A 93.7(12) . .
F2 C1 F3A 104.9(12) . .
F1 C1 F3A 114.6(10) . .
F3 C1 C2 113.8(10) . .
F2A C1 C2 118.4(10) . .
F1A C1 C2 110.8(10) . .
F2 C1 C2 105.1(10) . .
F1 C1 C2 105.5(9) . .
F3A C1 C2 117.1(9) . .
F1A F1 C1 64(3) . .
F1 F1A C1 93(3) . .
O1 C2 C3 129.8(7) . .
O1 C2 C1 113.7(7) . .
C3 C2 C1 116.5(7) . .
C4 C3 C2 122.4(7) . .
O2 C4 C3 128.6(6) . .
O2 C4 C5 113.4(6) . .
C3 C4 C5 118.0(7) . .
F5 C5 F6 105.7(6) . .
F5 C5 F4 106.7(7) . .
F6 C5 F4 106.5(6) . .
F5 C5 C4 115.5(6) . .
F6 C5 C4 111.2(6) . .
F4 C5 C4 110.7(6) . .
C4 O2 Cu1 128.8(4) . .
O4 Cu2 O4 180.0 2 .
O4 Cu2 O3 88.0(2) 2 .
O4 Cu2 O3 92.0(2) . .
O4 Cu2 O3 92.0(2) 2 2
O4 Cu2 O3 88.0(2) . 2
O3 Cu2 O3 180.0(3) . 2
O4 Cu2 N3 95.37(19) 2 .
O4 Cu2 N3 84.63(19) . .
O3 Cu2 N3 84.0(2) . .
O3 Cu2 N3 96.0(2) 2 .
C7 O3 Cu2 124.7(5) . .
F8 C6 F7 94.2(8) . .
F8 C6 F9 112.5(8) . .
F7 C6 F9 107.2(7) . .
F8 C6 F8A 22.3(8) . .
F7 C6 F8A 115.7(9) . .
F9 C6 F8A 98.8(8) . .
F8 C6 C7 115.3(9) . .
F7 C6 C7 112.3(6) . .
F9 C6 C7 113.5(8) . .
F8A C6 C7 108.7(8) . .
F8A F8 C6 90(3) . .
F8 F8A C6 68(2) . .
O3 C7 C8 125.2(7) . .
O3 C7 C6 113.6(7) . .
C8 C7 C6 121.1(7) . .
C9 C8 C7 122.6(7) . .
O4 C9 C8 129.8(8) . .
O4 C9 C10 110.4(7) . .
C8 C9 C10 119.9(7) . .
F10 C10 F12 106.4(6) . .
F10 C10 F11 107.3(7) . .
F12 C10 F11 107.0(6) . .
F10 C10 C9 111.0(6) . .
F12 C10 C9 112.6(7) . .
F11 C10 C9 112.2(6) . .
C9 O4 Cu2 123.6(5) . .
N1 O01 Cu1 123.9(4) . .
O01 N1 C07 124.2(6) . .
O01 N1 C01 123.2(5) . .
C07 N1 C01 110.4(6) . .
C02 C01 C03 111.1(6) . .
C02 C01 N1 105.6(6) . .
C03 C01 N1 108.8(6) . .
C02 C01 C04 114.8(6) . .
C03 C01 C04 114.7(6) . .
N1 C01 C04 100.8(5) . .
C05 C04 C06 111.1(7) . .
C05 C04 C01 114.9(6) . .
C06 C04 C01 114.8(6) . .
C05 C04 N2 109.9(6) . .
C06 C04 N2 104.7(6) . .
C01 C04 N2 100.3(5) . .
O02 N2 C07 125.7(6) . .
O02 N2 C04 122.7(6) . .
C07 N2 C04 111.3(6) . .
N2 C07 N1 109.2(6) . .
N2 C07 C08 124.7(6) . .
N1 C07 C08 126.1(7) . .
C010 C08 C09 104.6(6) . .
C010 C08 C07 127.5(6) . .
C09 C08 C07 127.7(7) . .
N3 C09 C08 111.4(7) . .
C09 N3 N4 103.9(5) . .
C09 N3 Cu2 126.1(5) . .
N4 N3 Cu2 129.3(4) . .
C010 N4 N3 111.9(6) . .
C010 N4 C041 129.6(6) . .
N3 N4 C041 118.5(5) . .
N4 C041 C042 114.8(6) . .
C041 C042 C043 112.0(6) . .
C044 C043 C042 115.1(6) . .
N4 C010 C08 108.1(6) . .
C8S C9S C7S 103.7 2_465 2_465
C8S C9S C1S 72.4 2_465 .
C7S C9S C1S 31.4 2_465 .
C4S C1S C7S 113.8 2_465 2_465
C4S C1S C2S 28.9 2_465 .
C7S C1S C2S 92.3 2_465 .
C4S C1S C6S 93.6 2_465 .
C7S C1S C6S 145.0 2_465 .
C2S C1S C6S 120.0 . .
C4S C1S C3S 58.5 2_465 2_465
C7S C1S C3S 158.8 2_465 2_465
C2S C1S C3S 85.6 . 2_465
C6S C1S C3S 35.1 . 2_465
C4S C1S C8S 170.8 2_465 2_465
C7S C1S C8S 63.2 2_465 2_465
C2S C1S C8S 142.5 . 2_465
C6S C1S C8S 92.7 . 2_465
C3S C1S C8S 127.5 2_465 2_465
C4S C1S C9S 156.6 2_465 .
C7S C1S C9S 43.7 2_465 .
C2S C1S C9S 129.8 . .
C6S C1S C9S 109.5 . .
C3S C1S C9S 144.5 2_465 .
C8S C1S C9S 19.5 2_465 .
C4S C2S C5S 112.7 2_465 2_465
C4S C2S C3S 84.8 2_465 .
C5S C2S C3S 35.6 2_465 .
C4S C2S C1S 38.4 2_465 .
C5S C2S C1S 151.1 2_465 .
C3S C2S C1S 120.0 . .
C4S C2S C7S 66.8 2_465 2_465
C5S C2S C7S 159.1 2_465 2_465
C3S C2S C7S 151.5 . 2_465
C1S C2S C7S 33.3 . 2_465
C5S C3S C6S 103.4 2_465 2_465
C5S C3S C4S 154.9 2_465 .
C6S C3S C4S 93.6 2_465 .
C5S C3S C2S 40.9 2_465 .
C6S C3S C2S 144.4 2_465 .
C4S C3S C2S 120.0 . .
C5S C3S C4S 65.6 2_465 2_465
C6S C3S C4S 159.2 2_465 2_465
C4S C3S C4S 92.2 . 2_465
C2S C3S C4S 28.7 . 2_465
C5S C3S C1S 155.2 2_465 2_465
C6S C3S C1S 58.5 2_465 2_465
C4S C3S C1S 35.1 . 2_465
C2S C3S C1S 153.6 . 2_465
C4S C3S C1S 124.9 2_465 2_465
C5S C3S C3S 108.4 2_465 2_465
C6S C3S C3S 138.1 2_465 2_465
C4S C3S C3S 48.6 . 2_465
C2S C3S C3S 71.8 . 2_465
C4S C3S C3S 43.7 2_465 2_465
C1S C3S C3S 82.1 2_465 2_465
C2S C4S C1S 112.7 2_465 2_465
C2S C4S C5S 38.4 2_465 .
C1S C4S C5S 151.1 2_465 .
C2S C4S C3S 151.0 2_465 .
C1S C4S C3S 86.4 2_465 .
C5S C4S C3S 120.0 . .
C2S C4S C3S 66.6 2_465 2_465
C1S C4S C3S 159.2 2_465 2_465
C5S C4S C3S 33.0 . 2_465
C3S C4S C3S 87.8 . 2_465
C2S C4S C7S 88.0 2_465 .
C1S C4S C7S 33.1 2_465 .
C5S C4S C7S 123.1 . .
C3S C4S C7S 116.9 . .
C3S C4S C7S 154.6 2_465 .
C2S C4S C6S 156.2 2_465 2_465
C1S C4S C6S 53.6 2_465 2_465
C5S C4S C6S 151.5 . 2_465
C3S C4S C6S 32.8 . 2_465
C3S C4S C6S 118.5 2_465 2_465
C7S C4S C6S 84.8 . 2_465
C3S C5S C2S 103.5 2_465 2_465
C3S C5S C4S 81.3 2_465 .
C2S C5S C4S 28.9 2_465 .
C3S C5S C6S 40.9 2_465 .
C2S C5S C6S 144.4 2_465 .
C4S C5S C6S 120.0 . .
C3S C6S C5S 35.6 2_465 .
C3S C6S C1S 86.4 2_465 .
C5S C6S C1S 120.0 . .
C3S C6S C4S 53.6 2_465 2_465
C5S C6S C4S 87.8 . 2_465
C1S C6S C4S 32.8 . 2_465
C1S C7S C9S 104.9 2_465 2_465
C1S C7S C8S 82.7 2_465 .
C9S C7S C8S 22.2 2_465 .
C1S C7S C4S 33.1 2_465 .
C9S C7S C4S 137.5 2_465 .
C8S C7S C4S 115.3 . .
C1S C7S C2S 54.4 2_465 2_465
C9S C7S C2S 147.6 2_465 2_465
C8S C7S C2S 128.8 . 2_465
C4S C7S C2S 25.2 . 2_465
C9S C8S C7S 54.0 2_465 .
C9S C8S C1S 88.0 2_465 2_465
C7S C8S C1S 34.1 . 2_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.998(5) 2_666
Cu1 O2 1.998(5) .
Cu1 O01 2.044(6) 2_666
Cu1 O01 2.044(6) .
Cu1 O1 2.268(5) .
Cu1 O1 2.268(5) 2_666
O1 C2 1.241(8) .
C1 F3 1.164(18) .
C1 F2A 1.295(18) .
C1 F1A 1.297(18) .
C1 F2 1.319(18) .
C1 F1 1.438(13) .
C1 F3A 1.453(18) .
C1 C2 1.569(11) .
F1 F1A 0.55(3) .
C2 C3 1.433(10) .
C3 C4 1.389(10) .
C4 O2 1.270(8) .
C4 C5 1.515(10) .
C5 F5 1.316(8) .
C5 F6 1.345(8) .
C5 F4 1.349(9) .
Cu2 O4 1.956(5) 2
Cu2 O4 1.956(5) .
Cu2 O3 1.980(5) .
Cu2 O3 1.980(5) 2
Cu2 N3 2.500(6) .
O3 C7 1.274(8) .
C6 F8 1.317(15) .
C6 F7 1.343(9) .
C6 F9 1.356(9) .
C6 F8A 1.425(15) .
C6 C7 1.521(11) .
F8 F8A 0.540(17) .
C7 C8 1.434(11) .
C8 C9 1.344(10) .
C9 O4 1.275(8) .
C9 C10 1.569(11) .
C10 F10 1.335(8) .
C10 F12 1.353(8) .
C10 F11 1.338(8) .
O01 N1 1.344(7) .
N1 C07 1.370(8) .
N1 C01 1.549(9) .
C01 C02 1.514(10) .
C01 C03 1.540(9) .
C01 C04 1.550(10) .
C04 C05 1.499(10) .
C04 C06 1.539(10) .
C04 N2 1.568(9) .
N2 O02 1.278(7) .
N2 C07 1.359(9) .
C07 C08 1.464(9) .
C08 C010 1.396(10) .
C08 C09 1.429(9) .
C09 N3 1.367(10) .
N3 N4 1.400(8) .
N4 C010 1.353(8) .
N4 C041 1.459(9) .
C041 C042 1.509(9) .
C042 C043 1.568(10) .
C043 C044 1.537(10) .
C9S C8S 0.5826 2_465
C9S C7S 1.2466 2_465
C9S C1S 1.7425 .
C1S C4S 0.9366 2_465
C1S C7S 0.9389 2_465
C1S C2S 1.3900 .
C1S C6S 1.3901 .
C1S C3S 1.6266 2_465
C1S C8S 1.6624 2_465
C2S C4S 0.7275 2_465
C2S C5S 0.9365 2_465
C2S C3S 1.3900 .
C2S C7S 1.7086 2_465
C3S C5S 0.8322 2_465
C3S C6S 0.9366 2_465
C3S C4S 1.3900 .
C3S C4S 1.5088 2_465
C3S C1S 1.6266 2_465
C3S C3S 2.0113 2_465
C4S C2S 0.7275 2_465
C4S C1S 0.9366 2_465
C4S C5S 1.3899 .
C4S C3S 1.5088 2_465
C4S C7S 1.5711 .
C4S C6S 1.7242 2_465
C5S C3S 0.8322 2_465
C5S C2S 0.9365 2_465
C5S C6S 1.3901 .
C6S C3S 0.9366 2_465
C6S C4S 1.7242 2_465
C7S C1S 0.9389 2_465
C7S C9S 1.2465 2_465
C7S C8S 1.4960 .
C7S C2S 1.7086 2_465
C8S C9S 0.5826 2_465
C8S C1S 1.6623 2_465
