#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325599.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_4325599
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 H28 Cu F12 N4 O6'
_chemical_formula_weight         796.07
_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                101.278(4)
_cell_angle_beta                 102.630(4)
_cell_angle_gamma                101.867(3)
_cell_formula_units_Z            2
_cell_length_a                   9.870(2)
_cell_length_b                   13.083(3)
_cell_length_c                   14.514(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1732.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7360
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.739
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             806
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0471
_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)+(0.0903P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3761
_reflns_number_total             4940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_04.cif
_cod_data_source_block           phh293
_cod_original_cell_volume        1732.1(6)
_cod_database_code               4325599
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 0.0626(2) Uani 1 2 d S
O1 O 0.6438(3) -0.3617(2) 0.52664(18) 0.0745(7) Uani 1 1 d .
C1 C 0.8359(7) -0.2321(4) 0.5161(6) 0.1047(15) Uani 1 1 d .
F1 F 0.760(2) -0.1664(14) 0.515(2) 0.149(8) Uani 0.50 1 d P
F2 F 0.917(2) -0.2000(16) 0.6051(18) 0.143(8) Uani 0.50 1 d P
F3 F 0.920(3) -0.215(2) 0.455(2) 0.171(11) Uani 0.50 1 d P
F1A F 0.881(3) -0.194(2) 0.611(2) 0.209(13) Uani 0.50 1 d P
F2A F 0.9500(19) -0.2213(19) 0.4905(19) 0.138(7) Uani 0.50 1 d P
F3A F 0.754(3) -0.1748(16) 0.479(2) 0.202(12) Uani 0.50 1 d P
C2 C 0.7507(4) -0.3495(3) 0.4935(3) 0.0769(10) Uani 1 1 d .
C3 C 0.7981(5) -0.4286(3) 0.4426(3) 0.0904(13) Uani 1 1 d .
H3A H 0.8779 -0.4083 0.4196 0.108 Uiso 1 1 calc R
C4 C 0.7330(5) -0.5355(3) 0.4243(3) 0.0786(11) Uani 1 1 d .
C5 C 0.7930(9) -0.6188(6) 0.3683(7) 0.1124(18) Uani 1 1 d .
F4 F 0.890(2) -0.5854(16) 0.346(2) 0.212(12) Uani 0.50 1 d P
F5 F 0.825(2) -0.6862(18) 0.4218(19) 0.172(8) Uani 0.50 1 d P
F6 F 0.699(2) -0.6749(16) 0.2902(19) 0.173(9) Uani 0.50 1 d P
F4A F 0.9427(16) -0.5726(14) 0.3690(13) 0.129(4) Uani 0.50 1 d P
F5A F 0.786(3) -0.7010(15) 0.393(3) 0.222(14) Uani 0.50 1 d P
F6A F 0.732(3) -0.642(2) 0.2780(18) 0.237(13) Uani 0.50 1 d P
O2 O 0.6248(3) -0.5797(2) 0.44738(19) 0.0743(7) Uani 1 1 d .
Cu2 Cu 1.0000 0.0000 1.0000 0.0617(2) Uani 1 2 d S
O3 O 0.8411(3) 0.06813(18) 0.99786(17) 0.0658(6) Uani 1 1 d .
C6 C 0.6679(6) 0.1431(5) 1.0464(4) 0.0888(13) Uani 1 1 d .
F7 F 0.580(3) 0.1150(19) 0.9613(18) 0.128(7) Uani 0.50 1 d P
F8 F 0.562(2) 0.1392(17) 1.0990(14) 0.114(3) Uani 0.50 1 d P
F9 F 0.740(2) 0.2412(11) 1.0646(17) 0.117(6) Uani 0.50 1 d P
F7A F 0.610(3) 0.131(2) 0.9521(19) 0.114(6) Uani 0.50 1 d P
F8A F 0.586(2) 0.121(2) 1.0936(19) 0.158(7) Uani 0.50 1 d P
F9A F 0.731(3) 0.2446(16) 1.0840(19) 0.159(8) Uani 0.50 1 d P
C7 C 0.7712(4) 0.0705(3) 1.0598(3) 0.0672(9) Uani 1 1 d .
C8 C 0.7783(5) 0.0194(3) 1.1332(3) 0.0866(12) Uani 1 1 d .
H8A H 0.7187 0.0288 1.1740 0.104 Uiso 1 1 calc R
C9 C 0.8702(4) -0.0457(3) 1.1498(3) 0.0725(10) Uani 1 1 d .
C10 C 0.8668(9) -0.1024(6) 1.2331(6) 0.1070(17) Uani 1 1 d .
F10 F 0.997(2) -0.1004(17) 1.2801(13) 0.136(7) Uani 0.50 1 d P
F11 F 0.804(3) -0.1962(15) 1.2039(18) 0.195(11) Uani 0.50 1 d P
F12 F 0.830(3) -0.0489(18) 1.3048(12) 0.168(7) Uani 0.50 1 d P
F10A F 0.7361(13) -0.1169(15) 1.2503(14) 0.153(5) Uani 0.50 1 d P
F11A F 0.868(3) -0.2012(15) 1.2068(18) 0.168(11) Uani 0.50 1 d P
F12A F 0.960(3) -0.054(2) 1.3062(13) 0.244(13) Uani 0.50 1 d P
O4 O 0.9577(3) -0.06633(18) 1.10472(18) 0.0686(6) Uani 1 1 d .
O01 O 0.5614(3) -0.5118(2) 0.66140(19) 0.0821(7) Uani 1 1 d .
N1 N 0.6691(3) -0.5286(2) 0.7195(2) 0.0656(7) Uani 1 1 d .
C01 C 0.6734(4) -0.6402(3) 0.7271(3) 0.0722(10) Uani 1 1 d .
C02 C 0.5578(5) -0.6757(4) 0.7781(4) 0.1069(15) Uani 1 1 d .
H02A H 0.4643 -0.6880 0.7345 0.160 Uiso 1 1 calc R
H02B H 0.5693 -0.6203 0.8355 0.160 Uiso 1 1 calc R
H02C H 0.5674 -0.7412 0.7962 0.160 Uiso 1 1 calc R
C03 C 0.6341(6) -0.7159(4) 0.6270(3) 0.1078(16) Uani 1 1 d .
H03A H 0.7059 -0.6951 0.5942 0.162 Uiso 1 1 calc R
H03B H 0.5425 -0.7126 0.5900 0.162 Uiso 1 1 calc R
H03C H 0.6290 -0.7883 0.6332 0.162 Uiso 1 1 calc R
C04 C 0.8293(5) -0.6184(3) 0.7892(3) 0.0835(11) Uani 1 1 d .
C05 C 0.9344(6) -0.6301(4) 0.7269(5) 0.1262(19) Uani 1 1 d .
H05A H 1.0298 -0.6156 0.7686 0.189 Uiso 1 1 calc R
H05B H 0.9323 -0.5797 0.6868 0.189 Uiso 1 1 calc R
H05C H 0.9070 -0.7022 0.6860 0.189 Uiso 1 1 calc R
C06 C 0.8524(6) -0.6793(4) 0.8666(4) 0.1231(19) Uani 1 1 d .
H06A H 0.7855 -0.6716 0.9050 0.185 Uiso 1 1 calc R
H06B H 0.9488 -0.6509 0.9079 0.185 Uiso 1 1 calc R
H06C H 0.8375 -0.7543 0.8363 0.185 Uiso 1 1 calc R
N2 N 0.8610(4) -0.5009(2) 0.8354(3) 0.0856(10) Uani 1 1 d .
O02 O 0.9762(4) -0.4510(3) 0.9025(3) 0.1317(14) Uani 1 1 d .
C07 C 0.7694(4) -0.4541(3) 0.7872(3) 0.0673(9) Uani 1 1 d .
C08 C 0.7815(4) -0.3394(3) 0.8095(3) 0.0654(9) Uani 1 1 d .
C09 C 0.8814(4) -0.2581(3) 0.8832(3) 0.0760(10) Uani 1 1 d .
H09A H 0.9555 -0.2694 0.9288 0.091 Uiso 1 1 calc R
N3 N 0.8587(3) -0.1623(2) 0.8811(2) 0.0744(8) Uani 1 1 d .
N4 N 0.7433(4) -0.1818(2) 0.8043(2) 0.0708(8) Uani 1 1 d .
C041 C 0.6955(6) -0.0908(3) 0.7766(4) 0.1012(15) Uani 1 1 d .
H04A H 0.6787 -0.0475 0.8333 0.121 Uiso 1 1 calc R
H04Z H 0.7733 -0.0463 0.7599 0.121 Uiso 1 1 calc R
C042 C 0.5698(6) -0.1164(3) 0.6979(3) 0.0977(14) Uani 1 1 d .
H04B H 0.4906 -0.1590 0.7149 0.117 Uiso 1 1 calc R
H04C H 0.5850 -0.1607 0.6411 0.117 Uiso 1 1 calc R
C043 C 0.5274(7) -0.0186(4) 0.6710(4) 0.1113(17) Uani 1 1 d .
H04D H 0.5171 0.0275 0.7287 0.134 Uiso 1 1 calc R
H04E H 0.6047 0.0220 0.6509 0.134 Uiso 1 1 calc R
C044 C 0.3969(8) -0.0435(5) 0.5948(5) 0.144(2) Uani 1 1 d .
H04F H 0.3772 0.0222 0.5826 0.216 Uiso 1 1 calc R
H04G H 0.3190 -0.0826 0.6143 0.216 Uiso 1 1 calc R
H04H H 0.4070 -0.0869 0.5364 0.216 Uiso 1 1 calc R
C010 C 0.6944(5) -0.2871(3) 0.7601(3) 0.0726(10) Uani 1 1 d .
H01A H 0.6159 -0.3191 0.7059 0.087 Uiso 1 1 calc R
C1S C 0.3711(10) 0.4367(8) 0.9888(8) 0.150(2) Uani 1 1 d .
H1SA H 0.2803 0.3928 0.9811 0.180 Uiso 1 1 calc R
C2S C 0.4867(16) 0.4172(7) 1.0434(6) 0.143(2) Uani 1 1 d .
H2SA H 0.4769 0.3599 1.0726 0.171 Uiso 1 1 calc R
C3S C 0.6158(12) 0.4817(10) 1.0549(5) 0.145(2) Uani 1 1 d .
H3SA H 0.6972 0.4702 1.0934 0.174 Uiso 1 1 calc R
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_646
O2 Cu1 O1 88.40(10) . 2_646
O2 Cu1 O1 91.60(10) 2_646 2_646
O2 Cu1 O1 91.60(10) . .
O2 Cu1 O1 88.40(11) 2_646 .
O1 Cu1 O1 180.0 2_646 .
O2 Cu1 O01 99.95(10) . .
O2 Cu1 O01 80.05(10) 2_646 .
O1 Cu1 O01 86.39(10) 2_646 .
O1 Cu1 O01 93.61(10) . .
O2 Cu1 O01 80.05(10) . 2_646
O2 Cu1 O01 99.95(10) 2_646 2_646
O1 Cu1 O01 93.61(10) 2_646 2_646
O1 Cu1 O01 86.39(10) . 2_646
O01 Cu1 O01 180.00(4) . 2_646
C2 O1 Cu1 124.2(2) . .
F1 C1 F2A 124.3(15) . .
F1 C1 F2 102.3(17) . .
F2A C1 F2 86.2(18) . .
F1 C1 F3A 22(2) . .
F2A C1 F3A 112.3(16) . .
F2 C1 F3A 122.0(17) . .
F1 C1 F1A 87.8(17) . .
F2A C1 F1A 103.2(18) . .
F2 C1 F1A 18(2) . .
F3A C1 F1A 109.1(19) . .
F1 C1 F3 107.6(18) . .
F2A C1 F3 25(2) . .
F2 C1 F3 108.3(17) . .
F3A C1 F3 90.9(17) . .
F1A C1 F3 123.6(17) . .
F1 C1 C2 114.2(11) . .
F2A C1 C2 113.2(12) . .
F2 C1 C2 111.0(10) . .
F3A C1 C2 110.2(12) . .
F1A C1 C2 108.5(13) . .
F3 C1 C2 112.8(13) . .
C1 F1 F1A 47.6(12) . .
C1 F2 F2A 45.8(11) . .
F2A F3 C1 67(4) . .
C1 F1A F1 44.5(12) . .
F3 F2A C1 89(4) . .
F3 F2A F2 131(6) . .
C1 F2A F2 48.0(11) . .
O1 C2 C3 127.3(4) . .
O1 C2 C1 113.6(4) . .
C3 C2 C1 119.1(4) . .
C4 C3 C2 122.7(4) . .
O2 C4 C3 128.9(4) . .
O2 C4 C5 111.4(4) . .
C3 C4 C5 119.6(4) . .
F4 C5 F5A 117.5(17) . .
F4 C5 F6A 83.9(18) . .
F5A C5 F6A 108(2) . .
F4 C5 F6 106.3(17) . .
F5A C5 F6 86.3(18) . .
F6A C5 F6 25.8(19) . .
F4 C5 F5 108.0(18) . .
F5A C5 F5 21(2) . .
F6A C5 F5 127.4(18) . .
F6 C5 F5 107.0(19) . .
F4 C5 F4A 17(2) . .
F5A C5 F4A 108.8(15) . .
F6A C5 F4A 100.6(15) . .
F6 C5 F4A 121.8(14) . .
F5 C5 F4A 95.2(13) . .
F4 C5 C4 115.5(11) . .
F5A C5 C4 116.1(12) . .
F6A C5 C4 110.5(11) . .
F6 C5 C4 110.3(13) . .
F5 C5 C4 109.4(12) . .
F4A C5 C4 111.5(9) . .
F4A F4 C5 125(6) . .
F4A F4 F6A 171(5) . .
C5 F4 F6A 52.2(12) . .
F6A F6 C5 76(4) . .
F6A F6 F5A 114(5) . .
C5 F6 F5A 44.9(12) . .
F4 F4A C5 38(4) . .
C5 F5A F6 48.9(13) . .
F6 F6A C5 78(5) . .
F6 F6A F4 116(6) . .
C5 F6A F4 43.9(12) . .
C4 O2 Cu1 123.2(2) . .
O3 Cu2 O3 180.00(14) 2_757 .
O3 Cu2 O4 88.19(9) 2_757 .
O3 Cu2 O4 91.81(9) . .
O3 Cu2 O4 91.81(9) 2_757 2_757
O3 Cu2 O4 88.19(9) . 2_757
O4 Cu2 O4 179.999(1) . 2_757
O3 Cu2 N3 85.16(10) 2_757 .
O3 Cu2 N3 94.84(10) . .
O4 Cu2 N3 89.82(11) . .
O4 Cu2 N3 90.18(11) 2_757 .
O3 Cu2 N3 94.84(10) 2_757 2_757
O3 Cu2 N3 85.16(10) . 2_757
O4 Cu2 N3 90.18(11) . 2_757
O4 Cu2 N3 89.82(11) 2_757 2_757
N3 Cu2 N3 180.0 . 2_757
C7 O3 Cu2 124.1(2) . .
F8A C6 F9 118.2(15) . .
F8A C6 F7 100(2) . .
F9 C6 F7 110.0(15) . .
F8A C6 F9A 104.9(17) . .
F9 C6 F9A 13.8(18) . .
F7 C6 F9A 118.4(16) . .
F8A C6 F7A 116.6(16) . .
F9 C6 F7A 96.4(15) . .
F7 C6 F7A 17(2) . .
F9A C6 F7A 107.0(16) . .
F8A C6 F8 13.3(17) . .
F9 C6 F8 108.3(13) . .
F7 C6 F8 96.5(15) . .
F9A C6 F8 95.7(14) . .
F7A C6 F8 111.5(13) . .
F8A C6 C7 105.6(10) . .
F9 C6 C7 109.8(10) . .
F7 C6 C7 112.9(11) . .
F9A C6 C7 112.8(11) . .
F7A C6 C7 110.0(10) . .
F8 C6 C7 118.6(8) . .
O3 C7 C8 128.3(3) . .
O3 C7 C6 111.6(4) . .
C8 C7 C6 120.1(3) . .
C7 C8 C9 122.9(3) . .
O4 C9 C8 127.8(3) . .
O4 C9 C10 113.4(4) . .
C8 C9 C10 118.8(4) . .
F12A C10 F11 130.8(16) . .
F12A C10 F11A 111.9(17) . .
F11 C10 F11A 30.0(14) . .
F12A C10 F12 62.2(16) . .
F11 C10 F12 115.0(14) . .
F11A C10 F12 132.5(11) . .
F12A C10 F10 38.7(18) . .
F11 C10 F10 105.3(13) . .
F11A C10 F10 78.0(13) . .
F12 C10 F10 98.8(12) . .
F12A C10 F10A 110.8(16) . .
F11 C10 F10A 70.6(14) . .
F11A C10 F10A 99.1(12) . .
F12 C10 F10A 51.7(8) . .
F10 C10 F10A 136.8(9) . .
F12A C10 C9 112.4(9) . .
F11 C10 C9 112.5(12) . .
F11A C10 C9 111.9(10) . .
F12 C10 C9 113.2(7) . .
F10 C10 C9 110.9(8) . .
F10A C10 C9 110.0(7) . .
F12A F10 C10 64(2) . .
F12A F10 F11A 108(3) . .
C10 F10 F11A 50.2(10) . .
F11A F11 C10 82(3) . .
F11A F11 F10A 137(4) . .
C10 F11 F10A 59.4(11) . .
F10A F12 F12A 117.7(18) . .
F10A F12 C10 66.3(11) . .
F12A F12 C10 55.0(9) . .
F12 F10A C10 62.1(9) . .
F12 F10A F11 105.8(13) . .
C10 F10A F11 50.0(8) . .
F11 F11A C10 68(2) . .
F11 F11A F10 115(4) . .
C10 F11A F10 51.8(11) . .
F10 F12A C10 78(2) . .
F10 F12A F12 135(3) . .
C10 F12A F12 62.8(13) . .
C9 O4 Cu2 124.3(2) . .
N1 O01 Cu1 136.6(2) . .
O01 N1 C07 125.2(3) . .
O01 N1 C01 121.0(3) . .
C07 N1 C01 112.9(3) . .
N1 C01 C03 110.6(3) . .
N1 C01 C02 105.5(3) . .
C03 C01 C02 108.4(4) . .
N1 C01 C04 100.3(3) . .
C03 C01 C04 116.4(4) . .
C02 C01 C04 114.8(4) . .
N2 C04 C06 110.0(4) . .
N2 C04 C05 106.2(4) . .
C06 C04 C05 110.3(4) . .
N2 C04 C01 100.7(3) . .
C06 C04 C01 116.4(4) . .
C05 C04 C01 112.5(4) . .
O02 N2 C07 125.4(3) . .
O02 N2 C04 121.7(3) . .
C07 N2 C04 111.9(3) . .
N1 C07 N2 108.9(3) . .
N1 C07 C08 126.6(3) . .
N2 C07 C08 124.5(3) . .
C010 C08 C09 104.6(3) . .
C010 C08 C07 126.7(3) . .
C09 C08 C07 128.7(3) . .
N3 C09 C08 111.8(3) . .
C09 N3 N4 104.9(3) . .
C09 N3 Cu2 122.9(3) . .
N4 N3 Cu2 132.1(2) . .
C010 N4 N3 111.5(3) . .
C010 N4 C041 129.3(3) . .
N3 N4 C041 119.1(3) . .
C042 C041 N4 116.6(4) . .
C041 C042 C043 114.2(4) . .
C044 C043 C042 114.6(5) . .
N4 C010 C08 107.3(3) . .
C2S C1S C3S 121.2(7) . 2_667
C3S C2S C1S 118.7(8) . .
C2S C3S C1S 120.1(8) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.954(2) .
Cu1 O2 1.954(2) 2_646
Cu1 O1 1.967(3) 2_646
Cu1 O1 1.967(3) .
Cu1 O01 2.332(3) .
Cu1 O01 2.332(3) 2_646
O1 C2 1.247(4) .
C1 F1 1.248(17) .
C1 F2A 1.251(19) .
C1 F2 1.30(2) .
C1 F3A 1.31(2) .
C1 F1A 1.31(3) .
C1 F3 1.36(2) .
C1 C2 1.525(6) .
F1 F1A 1.78(4) .
F2 F2A 1.74(4) .
F3 F2A 0.57(5) .
C2 C3 1.374(6) .
C3 C4 1.360(6) .
C4 O2 1.251(4) .
C4 C5 1.525(7) .
C5 F4 1.108(19) .
C5 F5A 1.19(2) .
C5 F6A 1.26(2) .
C5 F6 1.27(3) .
C5 F5 1.32(2) .
C5 F4A 1.474(15) .
F4 F4A 0.52(3) .
F4 F6A 1.59(3) .
F6 F6A 0.57(4) .
F6 F5A 1.69(4) .
Cu2 O3 1.955(2) 2_757
Cu2 O3 1.955(2) .
Cu2 O4 1.970(2) .
Cu2 O4 1.970(2) 2_757
Cu2 N3 2.393(3) .
Cu2 N3 2.393(3) 2_757
O3 C7 1.246(4) .
C6 F8A 1.19(2) .
C6 F9 1.278(17) .
C6 F7 1.28(3) .
C6 F9A 1.29(2) .
C6 F7A 1.33(3) .
C6 F8 1.420(19) .
C6 C7 1.538(6) .
C7 C8 1.361(5) .
C8 C9 1.382(5) .
C9 O4 1.234(4) .
C9 C10 1.539(6) .
C10 F12A 1.199(17) .
C10 F11 1.200(18) .
C10 F11A 1.279(18) .
C10 F12 1.302(13) .
C10 F10 1.31(2) .
C10 F10A 1.349(12) .
F10 F12A 0.84(4) .
F10 F11A 1.63(3) .
F11 F11A 0.65(3) .
F11 F10A 1.48(2) .
F12 F10A 1.156(17) .
F12 F12A 1.30(3) .
O01 N1 1.291(4) .
N1 C07 1.303(5) .
N1 C01 1.494(4) .
C01 C03 1.508(6) .
C01 C02 1.534(6) .
C01 C04 1.541(6) .
C04 N2 1.488(5) .
C04 C06 1.504(6) .
C04 C05 1.529(6) .
N2 O02 1.277(4) .
N2 C07 1.342(5) .
C07 C08 1.446(5) .
C08 C010 1.372(5) .
C08 C09 1.382(5) .
C09 N3 1.322(4) .
N3 N4 1.349(4) .
N4 C010 1.337(4) .
N4 C041 1.462(5) .
C041 C042 1.420(6) .
C042 C043 1.519(6) .
C043 C044 1.432(7) .
C1S C2S 1.340(10) .
C1S C3S 1.344(10) 2_667
C2S C3S 1.332(10) .
C3S C1S 1.344(10) 2_667
