#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325610.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_4325610
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                76.882(3)
_cell_angle_beta                 68.312(3)
_cell_angle_gamma                84.538(3)
_cell_formula_units_Z            2
_cell_length_a                   10.609(2)
_cell_length_b                   13.056(3)
_cell_length_c                   13.217(3)
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.45
_cell_volume                     1656.6(6)
_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      100(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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0454
_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       -16
_diffrn_reflns_number            11718
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+1.3873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                5631
_reflns_number_total             6642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_15.cif
_cod_data_source_block           phpr100
_cod_original_cell_volume        1656.5(6)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325610
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 0.5000 0.5000 0.01817(12) Uani 1 2 d S
O1 O -0.11334(18) 0.61959(14) 0.46648(15) 0.0254(4) Uani 1 1 d .
C1 C -0.2885(3) 0.7422(2) 0.4817(2) 0.0295(6) Uani 1 1 d .
F1 F -0.23800(19) 0.80092(14) 0.52725(17) 0.0453(5) Uani 1 1 d .
F2 F -0.42150(16) 0.75392(13) 0.52121(16) 0.0409(4) Uani 1 1 d .
F3 F -0.2453(2) 0.78232(15) 0.37384(15) 0.0499(5) Uani 1 1 d .
C2 C -0.2401(3) 0.6283(2) 0.5042(2) 0.0240(5) Uani 1 1 d .
C3 C -0.3362(3) 0.5520(2) 0.5607(2) 0.0295(6) Uani 1 1 d .
H3A H -0.4294 0.5721 0.5846 0.035 Uiso 1 1 calc R
C4 C -0.3012(3) 0.4456(2) 0.5843(2) 0.0269(6) Uani 1 1 d .
C5 C -0.4148(3) 0.3672(2) 0.6511(3) 0.0394(7) Uani 1 1 d .
F4 F -0.3862(8) 0.3023(8) 0.7313(9) 0.054(3) Uani 0.50 1 d P
F5 F -0.4281(12) 0.3042(8) 0.5934(8) 0.100(4) Uani 0.50 1 d P
F6 F -0.5335(11) 0.4064(9) 0.7037(10) 0.119(6) Uani 0.50 1 d P
F4A F -0.4188(12) 0.3365(11) 0.7487(10) 0.122(6) Uani 0.50 1 d P
F5A F -0.3965(11) 0.2860(6) 0.6055(10) 0.084(4) Uani 0.50 1 d P
F6A F -0.5281(9) 0.4045(9) 0.6457(8) 0.071(3) Uani 0.50 1 d P
O2 O -0.18680(19) 0.40487(14) 0.55647(15) 0.0260(4) Uani 1 1 d .
Cu2 Cu 0.0000 1.0000 0.0000 0.01873(12) Uani 1 2 d S
O3 O -0.11264(17) 1.04882(13) 0.13701(14) 0.0210(4) Uani 1 1 d .
C6 C -0.2882(3) 1.0502(3) 0.3064(3) 0.0408(8) Uani 1 1 d .
F7 F -0.1869(5) 1.0208(4) 0.3595(4) 0.0363(11) Uani 0.50 1 d P
F8 F -0.3620(6) 1.1524(5) 0.2818(5) 0.0489(14) Uani 0.50 1 d P
F9 F -0.38854(17) 0.99196(14) 0.37991(14) 0.0386(4) Uani 1 1 d .
F7A F -0.2074(5) 1.0778(5) 0.3386(5) 0.0556(15) Uani 0.50 1 d P
F8A F -0.3102(6) 1.1414(4) 0.3048(5) 0.0374(12) Uani 0.50 1 d P
C7 C -0.2300(3) 1.0171(2) 0.1943(2) 0.0245(5) Uani 1 1 d .
C8 C -0.3120(3) 0.9591(2) 0.1677(2) 0.0272(6) Uani 1 1 d .
H8A H -0.4006 0.9410 0.2196 0.033 Uiso 1 1 calc R
C9 C -0.2676(2) 0.92754(18) 0.0681(2) 0.0211(5) Uani 1 1 d .
C10 C -0.3651(3) 0.8684(2) 0.0418(2) 0.0250(6) Uani 1 1 d .
F10 F -0.3628(2) 0.90568(18) -0.05951(17) 0.0631(7) Uani 1 1 d .
F11 F -0.49136(16) 0.87272(16) 0.10949(18) 0.0495(5) Uani 1 1 d .
F12 F -0.33000(18) 0.76907(14) 0.04774(19) 0.0477(5) Uani 1 1 d .
O4 O -0.15321(16) 0.93819(13) -0.00750(14) 0.0202(4) Uani 1 1 d .
O01 O 0.08240(17) 0.48433(14) 0.33977(15) 0.0245(4) Uani 1 1 d .
N1 N 0.0089(2) 0.47446(16) 0.28267(18) 0.0228(5) Uani 1 1 d .
C01 C -0.0086(3) 0.37076(19) 0.2597(2) 0.0248(6) Uani 1 1 d .
C02 C 0.1255(3) 0.3474(2) 0.1720(3) 0.0345(7) Uani 1 1 d .
H02A H 0.1951 0.3301 0.2057 0.052 Uiso 1 1 calc R
H02B H 0.1532 0.4093 0.1113 0.052 Uiso 1 1 calc R
H02C H 0.1145 0.2877 0.1426 0.052 Uiso 1 1 calc R
C03 C -0.0390(3) 0.2846(2) 0.3634(2) 0.0291(6) Uani 1 1 d .
H03A H 0.0406 0.2720 0.3855 0.044 Uiso 1 1 calc R
H03B H -0.0612 0.2198 0.3481 0.044 Uiso 1 1 calc R
H03C H -0.1162 0.3061 0.4237 0.044 Uiso 1 1 calc R
C04 C -0.1252(3) 0.3992(2) 0.2154(2) 0.0245(5) Uani 1 1 d .
C05 C -0.1193(3) 0.3463(2) 0.1235(2) 0.0339(7) Uani 1 1 d .
H05A H -0.1974 0.3690 0.1009 0.051 Uiso 1 1 calc R
H05B H -0.1213 0.2698 0.1502 0.051 Uiso 1 1 calc R
H05C H -0.0353 0.3656 0.0597 0.051 Uiso 1 1 calc R
C06 C -0.2657(3) 0.3903(2) 0.3057(2) 0.0270(6) Uani 1 1 d .
H06A H -0.3345 0.4093 0.2714 0.040 Uiso 1 1 calc R
H06B H -0.2732 0.4379 0.3553 0.040 Uiso 1 1 calc R
H06C H -0.2798 0.3178 0.3487 0.040 Uiso 1 1 calc R
N2 N -0.1017(2) 0.51437(16) 0.16995(18) 0.0228(5) Uani 1 1 d .
O02 O -0.15595(19) 0.56774(15) 0.10389(15) 0.0271(4) Uani 1 1 d .
C07 C -0.0297(2) 0.55434(19) 0.2176(2) 0.0221(5) Uani 1 1 d .
C08 C 0.0013(2) 0.66232(19) 0.1972(2) 0.0204(5) Uani 1 1 d .
C09 C -0.0313(2) 0.74700(19) 0.1240(2) 0.0201(5) Uani 1 1 d .
H09A H -0.0818 0.7410 0.0794 0.024 Uiso 1 1 calc R
N3 N 0.0169(2) 0.83568(16) 0.12513(17) 0.0207(4) Uani 1 1 d .
N4 N 0.0807(2) 0.80917(16) 0.19975(17) 0.0221(5) Uani 1 1 d .
C041 C 0.1439(3) 0.8896(2) 0.2255(2) 0.0279(6) Uani 1 1 d .
H04A H 0.1204 0.9598 0.1890 0.034 Uiso 1 1 calc R
H04B H 0.2437 0.8807 0.1941 0.034 Uiso 1 1 calc R
C042 C 0.1011(4) 0.8852(3) 0.3474(3) 0.0502(9) Uani 1 1 d .
H04C H 0.1338 0.8182 0.3826 0.060 Uiso 1 1 calc R
H04D H 0.0007 0.8860 0.3803 0.060 Uiso 1 1 calc R
C043 C 0.1552(4) 0.9770(3) 0.3736(3) 0.0587(11) Uani 1 1 d .
H04E H 0.1286 1.0438 0.3330 0.070 Uiso 1 1 calc R
H04F H 0.1113 0.9759 0.4542 0.070 Uiso 1 1 calc R
C044 C 0.3006(4) 0.9757(3) 0.3447(3) 0.0531(9) Uani 1 1 d .
H04G H 0.3267 1.0360 0.3651 0.080 Uiso 1 1 calc R
H04H H 0.3455 0.9800 0.2644 0.080 Uiso 1 1 calc R
H04I H 0.3283 0.9104 0.3851 0.080 Uiso 1 1 calc R
C010 C 0.07470(17) 0.70831(14) 0.24459(15) 0.0228(5) Uani 1 1 d .
H01A H 0.1124 0.6733 0.2984 0.027 Uiso 1 1 calc R
C1S C 0.46109(17) 0.54353(14) -0.04305(15) 0.0291(12) Uiso 0.50 1 d PRD
C2S C 0.52585(17) 0.59652(14) -0.15346(15) 0.0326(12) Uiso 0.50 1 d PR
H2SA H 0.5798 0.5578 -0.2088 0.039 Uiso 0.50 1 d PR
C3S C 0.51161(17) 0.70632(14) -0.18295(15) 0.0353(13) Uiso 0.50 1 d PR
H3SA H 0.5559 0.7425 -0.2585 0.042 Uiso 0.50 1 d PR
C4S C 0.43260(17) 0.76310(14) -0.10205(15) 0.0350(13) Uiso 0.50 1 d PR
H4SA H 0.4229 0.8380 -0.1222 0.042 Uiso 0.50 1 d PR
C5S C 0.36784(17) 0.71011(14) 0.00835(15) 0.0340(14) Uiso 0.50 1 d PR
H5SA H 0.3138 0.7488 0.0637 0.041 Uiso 0.50 1 d PR
C6S C 0.38208(17) 0.60034(14) 0.03785(15) 0.039(2) Uiso 0.50 1 d PR
H6SA H 0.3378 0.5641 0.1134 0.047 Uiso 0.50 1 d PR
C7S C 0.48123(17) 0.42768(14) -0.01235(15) 0.0357(13) Uiso 0.50 1 d PRD
H7SA H 0.4557 0.3947 -0.0598 0.043 Uiso 0.50 1 d PR
H7SB H 0.4211 0.4028 0.0627 0.043 Uiso 0.50 1 d PR
C8S C 0.62262(17) 0.39319(14) -0.02057(15) 0.0291(16) Uiso 0.50 1 d PRD
H8SA H 0.6493 0.4264 0.0261 0.035 Uiso 0.50 1 d PR
H8SB H 0.6832 0.4160 -0.0959 0.035 Uiso 0.50 1 d PR
C9S C 0.63648(17) 0.27372(14) 0.01411(15) 0.0357(15) Uiso 0.50 1 d PRD
H9SA H 0.7287 0.2556 0.0074 0.054 Uiso 0.50 1 d PR
H9SB H 0.5776 0.2505 0.0899 0.054 Uiso 0.50 1 d PR
H9SC H 0.6118 0.2401 -0.0333 0.054 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
O1 Cu1 O1 180.0 2_566 .
O1 Cu1 O01 93.07(7) 2_566 2_566
O1 Cu1 O01 86.93(7) . 2_566
O1 Cu1 O01 86.93(7) 2_566 .
O1 Cu1 O01 93.07(7) . .
O01 Cu1 O01 179.999(2) 2_566 .
O1 Cu1 O2 85.48(7) 2_566 2_566
O1 Cu1 O2 94.52(7) . 2_566
O01 Cu1 O2 99.82(7) 2_566 2_566
O01 Cu1 O2 80.18(7) . 2_566
O1 Cu1 O2 94.52(7) 2_566 .
O1 Cu1 O2 85.48(7) . .
O01 Cu1 O2 80.18(7) 2_566 .
O01 Cu1 O2 99.82(7) . .
O2 Cu1 O2 180.0 2_566 .
C2 O1 Cu1 128.59(17) . .
F2 C1 F3 107.8(2) . .
F2 C1 F1 107.2(2) . .
F3 C1 F1 106.8(2) . .
F2 C1 C2 113.8(2) . .
F3 C1 C2 110.7(2) . .
F1 C1 C2 110.3(2) . .
O1 C2 C3 129.5(2) . .
O1 C2 C1 112.4(2) . .
C3 C2 C1 118.1(2) . .
C2 C3 C4 122.0(2) . .
O2 C4 C3 128.0(3) . .
O2 C4 C5 113.9(2) . .
C3 C4 C5 118.1(2) . .
F4A C5 F6A 112.8(8) . .
F4A C5 F5 122.6(8) . .
F6A C5 F5 83.6(8) . .
F4A C5 F5A 108.6(9) . .
F6A C5 F5A 102.7(7) . .
F5 C5 F5A 20.0(8) . .
F4A C5 F4 25.8(8) . .
F6A C5 F4 130.8(6) . .
F5 C5 F4 102.4(7) . .
F5A C5 F4 85.3(7) . .
F4A C5 F6 80.6(8) . .
F6A C5 F6 33.8(8) . .
F5 C5 F6 110.1(9) . .
F5A C5 F6 125.0(8) . .
F4 C5 F6 103.0(7) . .
F4A C5 C4 111.1(6) . .
F6A C5 C4 111.2(5) . .
F5 C5 C4 112.5(5) . .
F5A C5 C4 110.1(6) . .
F4 C5 C4 111.0(5) . .
F6 C5 C4 116.5(6) . .
F4A F4 C5 71.0(19) . .
F4A F4 F5A 114(2) . .
C5 F4 F5A 47.1(5) . .
C5 F5 F6A 47.8(5) . .
F6A F6 C5 70.2(14) . .
F6A F6 F4A 116.0(19) . .
C5 F6 F4A 47.9(6) . .
F4 F4A C5 83(2) . .
F4 F4A F6 127(3) . .
C5 F4A F6 51.4(6) . .
C5 F5A F4 47.6(5) . .
F6 F6A C5 75.9(15) . .
F6 F6A F5 114.3(19) . .
C5 F6A F5 48.6(5) . .
C4 O2 Cu1 121.60(17) . .
O4 Cu2 O4 180.00(10) . 2_575
O4 Cu2 O3 87.77(7) . 2_575
O4 Cu2 O3 92.23(7) 2_575 2_575
O4 Cu2 O3 92.23(7) . .
O4 Cu2 O3 87.77(7) 2_575 .
O3 Cu2 O3 179.999(2) 2_575 .
O4 Cu2 N3 85.84(7) . .
O4 Cu2 N3 94.16(7) 2_575 .
O3 Cu2 N3 94.96(7) 2_575 .
O3 Cu2 N3 85.04(7) . .
O4 Cu2 N3 94.16(7) . 2_575
O4 Cu2 N3 85.84(7) 2_575 2_575
O3 Cu2 N3 85.04(7) 2_575 2_575
O3 Cu2 N3 94.96(7) . 2_575
N3 Cu2 N3 180.0 . 2_575
C7 O3 Cu2 122.98(17) . .
F8A C6 F7A 74.6(4) . .
F8A C6 F9 112.3(4) . .
F7A C6 F9 117.5(4) . .
F8A C6 F7 105.6(4) . .
F7A C6 F7 31.7(3) . .
F9 C6 F7 99.1(3) . .
F8A C6 F8 27.2(3) . .
F7A C6 F8 101.7(5) . .
F9 C6 F8 101.0(3) . .
F7 C6 F8 132.7(4) . .
F8A C6 C7 117.0(4) . .
F7A C6 C7 116.1(3) . .
F9 C6 C7 113.8(2) . .
F7 C6 C7 106.8(3) . .
F8 C6 C7 103.3(3) . .
F7A F7 C6 54.8(6) . .
F8A F8 C6 49.9(7) . .
F7 F7A C6 93.4(8) . .
F7 F7A F8A 143.9(9) . .
C6 F7A F8A 52.3(4) . .
F8 F8A C6 102.9(9) . .
F8 F8A F7A 155.8(10) . .
C6 F8A F7A 53.1(3) . .
O3 C7 C8 128.4(3) . .
O3 C7 C6 113.8(2) . .
C8 C7 C6 117.8(2) . .
C9 C8 C7 121.3(2) . .
O4 C9 C8 128.9(2) . .
O4 C9 C10 112.5(2) . .
C8 C9 C10 118.6(2) . .
F12 C10 F10 106.8(2) . .
F12 C10 F11 107.4(2) . .
F10 C10 F11 107.4(2) . .
F12 C10 C9 110.5(2) . .
F10 C10 C9 111.1(2) . .
F11 C10 C9 113.4(2) . .
C9 O4 Cu2 124.53(17) . .
N1 O01 Cu1 122.44(15) . .
O01 N1 C07 124.1(2) . .
O01 N1 C01 122.0(2) . .
C07 N1 C01 112.0(2) . .
N1 C01 C03 111.4(2) . .
N1 C01 C02 105.8(2) . .
C03 C01 C02 110.0(2) . .
N1 C01 C04 99.79(19) . .
C03 C01 C04 115.2(2) . .
C02 C01 C04 113.8(2) . .
N2 C04 C05 109.3(2) . .
N2 C04 C06 105.7(2) . .
C05 C04 C06 111.1(2) . .
N2 C04 C01 100.12(19) . .
C05 C04 C01 115.3(2) . .
C06 C04 C01 114.2(2) . .
O02 N2 C07 125.3(2) . .
O02 N2 C04 122.6(2) . .
C07 N2 C04 111.7(2) . .
N1 C07 N2 107.6(2) . .
N1 C07 C08 127.3(2) . .
N2 C07 C08 125.1(2) . .
C09 C08 C010 104.1(2) . .
C09 C08 C07 128.2(2) . .
C010 C08 C07 127.6(2) . .
N3 C09 C08 111.3(2) . .
C09 N3 N4 105.1(2) . .
C09 N3 Cu2 122.40(17) . .
N4 N3 Cu2 132.27(15) . .
C010 N4 N3 113.07(19) . .
C010 N4 C041 126.3(2) . .
N3 N4 C041 120.6(2) . .
N4 C041 C042 113.1(2) . .
C041 C042 C043 112.9(3) . .
C044 C043 C042 114.6(3) . .
N4 C010 C08 106.38(18) . .
C7S C1S C8S 70.51(19) 2_665 2_665
C7S C1S C2S 105.82(16) 2_665 .
C8S C1S C2S 112.43(15) 2_665 .
C7S C1S C6S 63.12(17) 2_665 .
C8S C1S C6S 9.94(15) 2_665 .
C2S C1S C6S 119.9 . .
C7S C1S C7S 98.93(17) 2_665 .
C8S C1S C7S 128.03(15) 2_665 .
C2S C1S C7S 119.3 . .
C6S C1S C7S 120.8 . .
C7S C1S C1S 55.45(14) 2_665 2_665
C8S C1S C1S 106.3(2) 2_665 2_665
C2S C1S C1S 126.72(11) . 2_665
C6S C1S C1S 96.40(12) . 2_665
C7S C1S C1S 43.49(12) . 2_665
C1S C2S C3S 120.0 . .
C4S C3S C2S 120.1 . .
C9S C4S C5S 9.69(18) 2_665 .
C9S C4S C3S 124.85(19) 2_665 .
C5S C4S C3S 119.9 . .
C9S C5S C8S 123.2(7) 2_665 2_665
C9S C5S C4S 34.6(6) 2_665 .
C8S C5S C4S 112.94(15) 2_665 .
C9S C5S C6S 132.9(6) 2_665 .
C8S C5S C6S 9.71(16) 2_665 .
C4S C5S C6S 120.0 . .
C8S C6S C7S 109.8(9) 2_665 2_665
C8S C6S C1S 70.3(9) 2_665 .
C7S C6S C1S 52.83(15) 2_665 .
C8S C6S C5S 64.7(9) 2_665 .
C7S C6S C5S 110.18(14) 2_665 .
C1S C6S C5S 120.1 . .
C8S C6S C9S 56.1(8) 2_665 2_665
C7S C6S C9S 111.2(2) 2_665 2_665
C1S C6S C9S 113.39(13) . 2_665
C5S C6S C9S 8.62(13) . 2_665
C1S C7S C6S 64.04(16) 2_665 2_665
C1S C7S C1S 81.07(17) 2_665 .
C6S C7S C1S 112.13(14) 2_665 .
C1S C7S C8S 57.77(17) 2_665 .
C6S C7S C8S 8.91(15) 2_665 .
C1S C7S C8S 115.1 . .
C6S C8S C5S 105.5(9) 2_665 2_665
C6S C8S C1S 99.8(9) 2_665 2_665
C5S C8S C1S 132.4(3) 2_665 2_665
C6S C8S C7S 61.3(8) 2_665 .
C5S C8S C7S 109.12(15) 2_665 .
C1S C8S C7S 51.72(15) 2_665 .
C6S C8S C9S 116.2(9) 2_665 .
C5S C8S C9S 10.66(16) 2_665 .
C1S C8S C9S 125.94(15) 2_665 .
C7S C8S C9S 112.7 . .
C5S C9S C4S 135.7(7) 2_665 2_665
C5S C9S C8S 46.2(6) 2_665 .
C4S C9S C8S 115.56(18) 2_665 .
C5S C9S C6S 38.5(5) 2_665 2_665
C4S C9S C6S 119.8(3) 2_665 2_665
C8S C9S C6S 7.67(13) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9498(18) 2_566
Cu1 O1 1.9499(17) .
Cu1 O01 2.0210(19) 2_566
Cu1 O01 2.0211(19) .
Cu1 O2 2.2319(19) 2_566
Cu1 O2 2.2319(19) .
O1 C2 1.254(3) .
C1 F2 1.318(3) .
C1 F3 1.319(3) .
C1 F1 1.328(3) .
C1 C2 1.527(4) .
C2 C3 1.372(4) .
C3 C4 1.399(4) .
C4 O2 1.235(3) .
C4 C5 1.523(4) .
C5 F4A 1.246(12) .
C5 F6A 1.274(11) .
C5 F5 1.290(10) .
C5 F5A 1.299(8) .
C5 F4 1.309(10) .
C5 F6 1.313(11) .
F4 F4A 0.574(19) .
F4 F5A 1.767(16) .
F5 F6A 1.709(16) .
F6 F6A 0.754(18) .
F6 F4A 1.657(17) .
Cu2 O4 1.9256(16) .
Cu2 O4 1.9256(16) 2_575
Cu2 O3 1.9730(17) 2_575
Cu2 O3 1.9730(17) .
Cu2 N3 2.430(2) .
Cu2 N3 2.430(2) 2_575
O3 C7 1.246(3) .
C6 F8A 1.188(6) .
C6 F7A 1.202(6) .
C6 F9 1.308(3) .
C6 F7 1.468(6) .
C6 F8 1.514(6) .
C6 C7 1.525(4) .
F7 F7A 0.774(6) .
F8 F8A 0.710(5) .
F7A F8A 1.448(8) .
C7 C8 1.387(4) .
C8 C9 1.370(4) .
C9 O4 1.250(3) .
C9 C10 1.526(3) .
C10 F12 1.308(3) .
C10 F10 1.309(3) .
C10 F11 1.311(3) .
O01 N1 1.301(3) .
N1 C07 1.329(3) .
N1 C01 1.495(3) .
C01 C03 1.514(4) .
C01 C02 1.523(4) .
C01 C04 1.536(4) .
C04 N2 1.495(3) .
C04 C05 1.508(4) .
C04 C06 1.521(4) .
N2 O02 1.264(3) .
N2 C07 1.355(3) .
C07 C08 1.421(3) .
C08 C09 1.403(3) .
C08 C010 1.407(3) .
C09 N3 1.315(3) .
N3 N4 1.358(3) .
N4 C010 1.313(3) .
N4 C041 1.460(3) .
C041 C042 1.493(4) .
C042 C043 1.534(5) .
C043 C044 1.445(5) .
C1S C7S 1.246(4) 2_665
C1S C8S 1.342(4) 2_665
C1S C2S 1.4040 .
C1S C6S 1.4054 .
C1S C7S 1.4907 .
C1S C1S 1.788(4) 2_665
C2S C3S 1.4066 .
C3S C4S 1.4052 .
C4S C9S 1.141(3) 2_665
C4S C5S 1.4039 .
C5S C9S 0.338(4) 2_665
C5S C8S 1.320(4) 2_665
C5S C6S 1.4062 .
C6S C8S 0.246(4) 2_665
C6S C7S 1.394(4) 2_665
C6S C9S 1.655(4) 2_665
C7S C1S 1.246(4) 2_665
C7S C6S 1.394(4) 2_665
C7S C8S 1.4959 .
C8S C6S 0.246(4) 2_665
C8S C5S 1.320(4) 2_665
C8S C1S 1.342(4) 2_665
C8S C9S 1.5318 .
C9S C5S 0.338(4) 2_665
C9S C4S 1.141(3) 2_665
C9S C6S 1.655(4) 2_665
