#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325631.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_4325631
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                100.494(4)
_cell_angle_beta                 102.617(4)
_cell_angle_gamma                104.481(4)
_cell_formula_units_Z            2
_cell_length_a                   10.479(3)
_cell_length_b                   13.082(4)
_cell_length_c                   13.754(4)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.24
_cell_volume                     1724.7(9)
_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      200(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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       13
_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            17146
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             822
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0490
_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)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                5223
_reflns_number_total             7038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_36.cif
_cod_data_source_block           px200
_cod_database_code               4325631
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 0.03072(13) Uani 1 2 d S
O1 O 0.3378(2) 0.34807(18) 0.45631(15) 0.0521(5) Uani 1 1 d .
C1 C 0.1418(5) 0.2187(3) 0.4585(3) 0.0653(10) Uani 1 1 d .
F1 F 0.0563(16) 0.1881(15) 0.3672(10) 0.109(5) Uani 0.50 1 d P
F2 F 0.211(2) 0.1533(14) 0.4640(15) 0.120(6) Uani 0.50 1 d P
F3 F 0.0345(11) 0.1990(11) 0.5136(9) 0.072(2) Uani 0.50 1 d P
F3A F 0.1017(19) 0.1871(17) 0.3550(13) 0.129(6) Uani 0.50 1 d P
F2A F 0.0589(14) 0.2074(12) 0.4978(12) 0.119(5) Uani 0.50 1 d P
F1A F 0.208(2) 0.1526(15) 0.4914(14) 0.103(5) Uani 0.50 1 d P
C2 C 0.2331(3) 0.3358(2) 0.4860(2) 0.0461(7) Uani 1 1 d .
C3 C 0.1897(3) 0.4170(2) 0.5388(2) 0.0468(7) Uani 1 1 d .
H3A H 0.1098 0.3959 0.5614 0.056 Uiso 1 1 calc R
C4 C 0.2585(3) 0.5255(2) 0.5589(2) 0.0409(7) Uani 1 1 d .
C5 C 0.2026(3) 0.6072(3) 0.6159(3) 0.0531(8) Uani 1 1 d .
F4 F 0.2929(2) 0.66084(18) 0.70635(16) 0.0854(7) Uani 1 1 d .
F5 F 0.0856(2) 0.56305(17) 0.63532(17) 0.0748(6) Uani 1 1 d .
F6 F 0.1820(2) 0.67928(18) 0.56362(19) 0.0859(7) Uani 1 1 d .
O2 O 0.36549(19) 0.57150(16) 0.53673(15) 0.0444(5) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.03934(15) Uani 1 2 d S
O3 O 0.14470(19) -0.06698(15) -0.00855(14) 0.0421(5) Uani 1 1 d .
C6 C 0.3044(4) -0.1341(3) -0.0694(3) 0.0593(9) Uani 1 1 d .
F7 F 0.3872(2) -0.1090(2) 0.02525(18) 0.0908(7) Uani 1 1 d .
F8 F 0.3815(2) -0.12448(19) -0.13302(18) 0.0896(7) Uani 1 1 d .
F9 F 0.2369(3) -0.23796(17) -0.08886(19) 0.0909(7) Uani 1 1 d .
C7 C 0.2058(3) -0.0653(2) -0.0771(2) 0.0441(7) Uani 1 1 d .
C8 C 0.1927(4) -0.0124(3) -0.1549(2) 0.0564(9) Uani 1 1 d .
H8A H 0.2464 -0.0190 -0.2018 0.068 Uiso 1 1 calc R
C9 C 0.1043(3) 0.0499(2) -0.1672(2) 0.0482(8) Uani 1 1 d .
C10 C 0.0975(5) 0.1063(3) -0.2554(3) 0.0651(10) Uani 1 1 d .
F10 F -0.0213(13) 0.0767(10) -0.3155(9) 0.131(7) Uani 0.50 1 d P
F11 F 0.1230(18) 0.2102(10) -0.2200(13) 0.103(4) Uani 0.50 1 d P
F12 F 0.1917(14) 0.1014(12) -0.3031(10) 0.138(5) Uani 0.50 1 d P
F10A F 0.183(2) 0.1985(12) -0.2302(14) 0.162(8) Uani 0.50 1 d P
F11A F -0.0242(13) 0.1131(13) -0.2931(11) 0.134(7) Uani 0.50 1 d P
F12A F 0.1110(12) 0.0456(7) -0.3381(6) 0.091(3) Uani 0.50 1 d P
O4 O 0.0263(2) 0.06833(15) -0.11361(14) 0.0444(5) Uani 1 1 d .
O01 O 0.47345(19) 0.51523(14) 0.34849(15) 0.0410(5) Uani 1 1 d .
N1 N 0.3698(2) 0.53380(17) 0.29125(19) 0.0411(6) Uani 1 1 d .
C01 C 0.3722(3) 0.6464(2) 0.2800(2) 0.0427(7) Uani 1 1 d .
C02 C 0.4731(4) 0.6764(3) 0.2176(3) 0.0621(10) Uani 1 1 d .
H02A H 0.5666 0.6884 0.2596 0.093 Uiso 1 1 calc R
H02B H 0.4664 0.7431 0.1969 0.093 Uiso 1 1 calc R
H02C H 0.4512 0.6169 0.1561 0.093 Uiso 1 1 calc R
C03 C 0.4217(3) 0.7269(2) 0.3845(2) 0.0501(8) Uani 1 1 d .
H03A H 0.5184 0.7351 0.4155 0.075 Uiso 1 1 calc R
H03B H 0.3669 0.7001 0.4290 0.075 Uiso 1 1 calc R
H03C H 0.4119 0.7977 0.3765 0.075 Uiso 1 1 calc R
C04 C 0.2218(3) 0.6255(2) 0.2219(2) 0.0500(8) Uani 1 1 d .
C05 C 0.1950(4) 0.6861(3) 0.1393(3) 0.0771(12) Uani 1 1 d .
H05A H 0.2540 0.6774 0.0940 0.116 Uiso 1 1 calc R
H05B H 0.2152 0.7637 0.1716 0.116 Uiso 1 1 calc R
H05C H 0.0986 0.6564 0.0988 0.116 Uiso 1 1 calc R
C06 C 0.1294(4) 0.6367(3) 0.2938(3) 0.0689(10) Uani 1 1 d .
H06A H 0.0350 0.6224 0.2526 0.103 Uiso 1 1 calc R
H06B H 0.1625 0.7107 0.3387 0.103 Uiso 1 1 calc R
H06C H 0.1321 0.5839 0.3360 0.103 Uiso 1 1 calc R
N2 N 0.1815(3) 0.50588(19) 0.1722(2) 0.0493(6) Uani 1 1 d .
O02 O 0.0723(2) 0.45731(19) 0.10030(19) 0.0680(7) Uani 1 1 d .
C07 C 0.2664(3) 0.4576(2) 0.2207(2) 0.0401(6) Uani 1 1 d .
C08 C 0.2459(3) 0.3416(2) 0.1966(2) 0.0377(6) Uani 1 1 d .
C09 C 0.1356(3) 0.2591(2) 0.1246(2) 0.0438(7) Uani 1 1 d .
H09A H 0.0592 0.2713 0.0822 0.053 Uiso 1 1 calc R
N3 N 0.1522(2) 0.16258(18) 0.12375(18) 0.0429(6) Uani 1 1 d .
N4 N 0.2735(2) 0.18181(17) 0.19554(17) 0.0390(5) Uani 1 1 d .
C041 C 0.3187(4) 0.0890(2) 0.2173(3) 0.0586(9) Uani 1 1 d .
H04A H 0.3376 0.0516 0.1552 0.070 Uiso 1 1 calc R
H04B H 0.2428 0.0367 0.2312 0.070 Uiso 1 1 calc R
C042 C 0.4423(3) 0.1180(2) 0.3053(2) 0.0439(7) Uani 1 1 d .
H04C H 0.4240 0.1543 0.3682 0.053 Uiso 1 1 calc R
H04D H 0.5191 0.1701 0.2921 0.053 Uiso 1 1 calc R
C043 C 0.4830(4) 0.0177(3) 0.3225(3) 0.0578(9) Uani 1 1 d .
H04E H 0.4083 -0.0315 0.3406 0.069 Uiso 1 1 calc R
H04F H 0.4928 -0.0218 0.2572 0.069 Uiso 1 1 calc R
C044 C 0.6153(4) 0.0428(3) 0.4061(3) 0.0684(10) Uani 1 1 d .
H04G H 0.6353 -0.0253 0.4128 0.103 Uiso 1 1 calc R
H04H H 0.6058 0.0800 0.4716 0.103 Uiso 1 1 calc R
H04I H 0.6905 0.0901 0.3882 0.103 Uiso 1 1 calc R
C010 C 0.3320(3) 0.2876(2) 0.2402(2) 0.0381(6) Uani 1 1 d .
H01A H 0.4167 0.3199 0.2921 0.046 Uiso 1 1 calc R
C1S C -0.3895(4) 0.5823(3) 0.0045(3) 0.0625(10) Uani 1 1 d .
H1SA H -0.3124 0.6406 0.0073 0.075 Uiso 1 1 calc R
C2S C -0.3715(4) 0.5080(3) 0.0602(3) 0.0627(10) Uani 1 1 d .
C3S C -0.2291(4) 0.5217(4) 0.1287(4) 0.1030(16) Uani 1 1 d .
H3SA H -0.2340 0.4620 0.1631 0.155 Uiso 1 1 calc R
H3SB H -0.1971 0.5915 0.1806 0.155 Uiso 1 1 calc R
H3SC H -0.1651 0.5203 0.0865 0.155 Uiso 1 1 calc R
C4S C -0.4835(4) 0.4255(3) 0.0552(3) 0.0653(10) Uani 1 1 d .
H4SA H -0.4736 0.3729 0.0933 0.078 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 180.00(12) . 2_666
O2 Cu1 O01 81.49(7) . 2_666
O2 Cu1 O01 98.51(7) 2_666 2_666
O2 Cu1 O01 98.51(7) . .
O2 Cu1 O01 81.49(7) 2_666 .
O01 Cu1 O01 179.999(1) 2_666 .
O2 Cu1 O1 87.06(8) . .
O2 Cu1 O1 92.93(8) 2_666 .
O01 Cu1 O1 86.60(7) 2_666 .
O01 Cu1 O1 93.40(7) . .
O2 Cu1 O1 92.93(8) . 2_666
O2 Cu1 O1 87.07(8) 2_666 2_666
O01 Cu1 O1 93.40(7) 2_666 2_666
O01 Cu1 O1 86.60(7) . 2_666
O1 Cu1 O1 180.0 . 2_666
C2 O1 Cu1 123.39(19) . .
F2A C1 F2 115.8(12) . .
F2A C1 F1 93.5(12) . .
F2 C1 F1 107.8(14) . .
F2A C1 F1A 101.2(13) . .
F2 C1 F1A 17.2(16) . .
F1 C1 F1A 119.9(13) . .
F2A C1 F3A 116.4(11) . .
F2 C1 F3A 92.0(14) . .
F1 C1 F3A 23.5(15) . .
F1A C1 F3A 107.5(13) . .
F2A C1 F3 3.3(12) . .
F2 C1 F3 112.5(11) . .
F1 C1 F3 95.2(9) . .
F1A C1 F3 97.9(10) . .
F3A C1 F3 117.8(9) . .
F2A C1 C2 113.2(8) . .
F2 C1 C2 111.5(11) . .
F1 C1 C2 113.8(8) . .
F1A C1 C2 112.7(10) . .
F3A C1 C2 105.8(9) . .
F3 C1 C2 114.9(6) . .
F3A F1 C1 83(3) . .
F3A F1 F2A 121(4) . .
C1 F1 F2A 39.1(6) . .
F1 F3A C1 73(3) . .
C1 F2A F1 47.4(8) . .
O1 C2 C3 127.4(3) . .
O1 C2 C1 114.6(3) . .
C3 C2 C1 118.0(3) . .
C4 C3 C2 122.3(3) . .
O2 C4 C3 129.6(3) . .
O2 C4 C5 112.1(3) . .
C3 C4 C5 118.2(3) . .
F6 C5 F5 107.2(3) . .
F6 C5 F4 107.8(3) . .
F5 C5 F4 106.7(3) . .
F6 C5 C4 110.9(3) . .
F5 C5 C4 114.3(3) . .
F4 C5 C4 109.5(3) . .
C4 O2 Cu1 125.34(19) . .
O3 Cu2 O3 180.00(9) . 2
O3 Cu2 O4 87.52(8) . 2
O3 Cu2 O4 92.48(8) 2 2
O3 Cu2 O4 92.48(8) . .
O3 Cu2 O4 87.52(8) 2 .
O4 Cu2 O4 180.0 2 .
O3 Cu2 N3 86.23(8) . 2
O3 Cu2 N3 93.77(8) 2 2
O4 Cu2 N3 90.63(8) 2 2
O4 Cu2 N3 89.37(8) . 2
O3 Cu2 N3 93.77(8) . .
O3 Cu2 N3 86.23(8) 2 .
O4 Cu2 N3 89.37(8) 2 .
O4 Cu2 N3 90.63(8) . .
N3 Cu2 N3 180.00(9) 2 .
C7 O3 Cu2 124.4(2) . .
F9 C6 F8 107.1(3) . .
F9 C6 F7 105.5(3) . .
F8 C6 F7 107.7(3) . .
F9 C6 C7 110.9(3) . .
F8 C6 C7 113.8(3) . .
F7 C6 C7 111.5(3) . .
C6 F9 O02 150.53(19) . 2
O3 C7 C8 128.5(3) . .
O3 C7 C6 112.2(3) . .
C8 C7 C6 119.3(3) . .
C7 C8 C9 122.3(3) . .
O4 C9 C8 128.2(3) . .
O4 C9 C10 113.2(3) . .
C8 C9 C10 118.6(3) . .
F10A C10 F10 127.2(11) . .
F10A C10 F11 32.8(11) . .
F10 C10 F11 104.0(10) . .
F10A C10 F11A 109.7(11) . .
F10 C10 F11A 23.9(9) . .
F11 C10 F11A 81.7(10) . .
F10A C10 F12 72.1(8) . .
F10 C10 F12 113.0(9) . .
F11 C10 F12 102.7(8) . .
F11A C10 F12 127.5(8) . .
F10A C10 F12A 110.6(8) . .
F10 C10 F12A 77.6(8) . .
F11 C10 F12A 134.0(7) . .
F11A C10 F12A 99.3(7) . .
F12 C10 F12A 41.5(6) . .
F10A C10 C9 112.4(10) . .
F10 C10 C9 111.8(6) . .
F11 C10 C9 110.2(8) . .
F11A C10 C9 112.7(6) . .
F12 C10 C9 114.2(5) . .
F12A C10 C9 111.6(5) . .
F11A F10 C10 83(2) . .
F11A F10 F12A 130(3) . .
C10 F10 F12A 53.0(6) . .
F10A F11 C10 69.7(19) . .
F10A F11 F11A 112(3) . .
C10 F11 F11A 49.2(7) . .
F12A F12 C10 70.0(9) . .
F12A F12 F10A 118.2(15) . .
C10 F12 F10A 52.0(7) . .
F11 F10A C10 77(2) . .
F11 F10A F12 129(3) . .
C10 F10A F12 55.9(7) . .
F10 F11A C10 73(2) . .
F10 F11A F11 119(3) . .
C10 F11A F11 49.0(6) . .
F12 F12A C10 68.5(9) . .
F12 F12A F10 111.3(12) . .
C10 F12A F10 49.4(5) . .
C9 O4 Cu2 123.7(2) . .
N1 O01 Cu1 127.12(16) . .
O01 N1 C07 124.6(2) . .
O01 N1 C01 122.1(2) . .
C07 N1 C01 111.8(2) . .
O01 N1 O02 153.40(16) . .
C07 N1 O02 28.89(15) . .
C01 N1 O02 83.31(16) . .
N1 C01 C03 110.5(2) . .
N1 C01 C02 105.9(2) . .
C03 C01 C02 109.6(3) . .
N1 C01 C04 100.5(2) . .
C03 C01 C04 115.3(2) . .
C02 C01 C04 114.2(3) . .
N1 C01 O02 71.81(15) . .
C03 C01 O02 142.3(2) . .
C02 C01 O02 105.4(2) . .
C04 C01 O02 33.64(13) . .
C01 C02 O02 54.20(17) . .
N2 C04 C05 109.1(3) . .
N2 C04 C01 100.6(2) . .
C05 C04 C01 116.7(3) . .
N2 C04 C06 105.4(2) . .
C05 C04 C06 110.8(3) . .
C01 C04 C06 113.2(3) . .
N2 C04 O02 26.18(13) . .
C05 C04 O02 89.3(2) . .
C01 C04 O02 125.85(19) . .
C06 C04 O02 97.8(2) . .
C04 C05 O02 58.51(17) . .
C04 C05 O02 118.7(2) . 2_565
O02 C05 O02 60.86(10) . 2_565
C04 C06 O02 52.09(17) . .
O02 N2 C07 125.7(3) . .
O02 N2 C04 122.3(2) . .
C07 N2 C04 111.6(2) . .
N2 O02 C07 28.05(14) . .
N2 O02 C04 31.49(15) . .
C07 O02 C04 59.39(11) . .
N2 O02 C05 59.47(16) . .
C07 O02 C05 86.65(13) . .
C04 O02 C05 32.22(10) . .
N2 O02 C09 85.60(17) . .
C07 O02 C09 57.55(10) . .
C04 O02 C09 116.75(12) . .
C05 O02 C09 142.15(13) . .
N2 O02 C08 57.57(15) . .
C07 O02 C08 29.52(9) . .
C04 O02 C08 88.86(11) . .
C05 O02 C08 115.21(12) . .
C09 O02 C08 28.04(8) . .
N2 O02 C06 49.28(16) . .
C07 O02 C06 70.75(11) . .
C04 O02 C06 30.06(10) . .
C05 O02 C06 50.42(11) . .
C09 O02 C06 117.85(12) . .
C08 O02 C06 95.46(11) . .
N2 O02 O02 129.3(2) . 2_565
C07 O02 O02 150.13(16) . 2_565
C04 O02 O02 103.28(12) . 2_565
C05 O02 O02 71.48(10) . 2_565
C09 O02 O02 134.86(13) . 2_565
C08 O02 O02 152.91(14) . 2_565
C06 O02 O02 107.22(12) . 2_565
N2 O02 N1 12.06(13) . .
C07 O02 N1 15.99(8) . .
C04 O02 N1 43.47(9) . .
C05 O02 N1 71.11(10) . .
C09 O02 N1 73.54(8) . .
C08 O02 N1 45.51(7) . .
C06 O02 N1 58.11(9) . .
O02 O02 N1 139.12(12) 2_565 .
N2 O02 C3S 117.1(2) . .
C07 O02 C3S 131.68(14) . .
C04 O02 C3S 92.83(13) . .
C05 O02 C3S 85.88(13) . .
C09 O02 C3S 126.01(13) . .
C08 O02 C3S 136.14(13) . .
C06 O02 C3S 67.92(11) . .
O02 O02 C3S 68.25(11) 2_565 .
N1 O02 C3S 124.22(11) . .
N2 O02 C01 13.18(14) . .
C07 O02 C01 40.72(9) . .
C04 O02 C01 20.51(9) . .
C05 O02 C01 46.32(9) . .
C09 O02 C01 98.09(10) . .
C08 O02 C01 70.08(9) . .
C06 O02 C01 45.00(9) . .
O02 O02 C01 116.41(11) 2_565 .
N1 O02 C01 24.88(6) . .
C3S O02 C01 111.95(11) . .
N2 O02 C05 168.4(2) . 2_565
C07 O02 C05 147.61(13) . 2_565
C04 O02 C05 150.58(12) . 2_565
C05 O02 C05 119.14(10) . 2_565
C09 O02 C05 91.96(10) . 2_565
C08 O02 C05 119.21(10) . 2_565
C06 O02 C05 140.29(12) . 2_565
O02 O02 C05 47.66(8) 2_565 2_565
N1 O02 C05 161.59(11) . 2_565
C3S O02 C05 73.42(11) . 2_565
C01 O02 C05 161.47(11) . 2_565
N2 O02 F9 130.97(18) . 2
C07 O02 F9 112.48(11) . 2
C04 O02 F9 136.99(12) . 2
C05 O02 F9 145.70(12) . 2
C09 O02 F9 68.22(8) . 2
C08 O02 F9 90.17(9) . 2
C06 O02 F9 107.53(11) . 2
O02 O02 F9 96.73(10) 2_565 2
N1 O02 F9 123.67(9) . 2
C3S O02 F9 60.01(10) . 2
C01 O02 F9 140.83(9) . 2
C05 O02 F9 57.59(8) 2_565 2
N2 O02 C3S 97.63(19) . 2_565
C07 O02 C3S 98.23(12) . 2_565
C04 O02 C3S 98.85(13) . 2_565
C05 O02 C3S 77.91(12) . 2_565
C09 O02 C3S 94.21(11) . 2_565
C08 O02 C3S 96.43(10) . 2_565
C06 O02 C3S 126.89(12) . 2_565
O02 O02 C3S 58.16(10) 2_565 2_565
N1 O02 C3S 98.09(10) . 2_565
C3S O02 C3S 126.41(9) . 2_565
C01 O02 C3S 92.50(10) . 2_565
C05 O02 C3S 71.17(10) 2_565 2_565
F9 O02 C3S 123.96(10) 2 2_565
N2 O02 C1S 71.99(17) . 2_565
C07 O02 C1S 63.04(11) . 2_565
C04 O02 C1S 89.76(11) . 2_565
C05 O02 C1S 87.58(12) . 2_565
C09 O02 C1S 66.48(9) . 2_565
C08 O02 C1S 60.34(9) . 2_565
C06 O02 C1S 118.43(11) . 2_565
O02 O02 C1S 95.12(11) 2_565 2_565
N1 O02 C1S 67.47(8) . 2_565
C3S O02 C1S 163.33(12) . 2_565
C01 O02 C1S 73.54(8) . 2_565
C05 O02 C1S 96.61(10) 2_565 2_565
F9 O02 C1S 126.16(9) 2 2_565
C3S O02 C1S 36.98(8) 2_565 2_565
N2 O02 C2S 77.90(18) . 2_565
C07 O02 C2S 76.96(11) . 2_565
C04 O02 C2S 86.23(11) . 2_565
C05 O02 C2S 74.81(12) . 2_565
C09 O02 C2S 84.58(10) . 2_565
C08 O02 C2S 78.97(9) . 2_565
C06 O02 C2S 116.27(11) . 2_565
O02 O02 C2S 77.81(10) 2_565 2_565
N1 O02 C2S 77.07(8) . 2_565
C3S O02 C2S 144.89(12) . 2_565
C01 O02 C2S 75.05(8) . 2_565
C05 O02 C2S 90.55(10) 2_565 2_565
F9 O02 C2S 135.56(9) 2 2_565
C3S O02 C2S 21.38(7) 2_565 2_565
C1S O02 C2S 19.00(7) 2_565 2_565
N2 O02 N3 87.91(16) . .
C07 O02 N3 59.86(9) . .
C04 O02 N3 119.11(11) . .
C05 O02 N3 144.05(12) . .
C09 O02 N3 2.39(7) . .
C08 O02 N3 30.34(6) . .
C06 O02 N3 120.03(10) . .
O02 O02 N3 132.61(11) 2_565 .
N1 O02 N3 75.85(6) . .
C3S O02 N3 125.32(11) . .
C01 O02 N3 100.35(8) . .
C05 O02 N3 89.58(8) 2_565 .
F9 O02 N3 66.93(6) 2 .
C3S O02 N3 93.31(9) 2_565 .
C1S O02 N3 66.62(7) 2_565 .
C2S O02 N3 84.46(8) 2_565 .
N2 O02 C02 27.91(15) . .
C07 O02 C02 47.19(9) . .
C04 O02 C02 33.39(9) . .
C05 O02 C02 43.69(10) . .
C09 O02 C02 98.53(10) . .
C08 O02 C02 72.77(9) . .
C06 O02 C02 62.63(9) . .
O02 O02 C02 104.39(11) 2_565 .
N1 O02 C02 34.92(6) . .
C3S O02 C02 124.80(11) . .
C01 O02 C02 20.37(6) . .
C05 O02 C02 142.43(10) 2_565 .
F9 O02 C02 158.52(9) 2 .
C3S O02 C02 72.14(9) 2_565 .
C1S O02 C02 56.37(7) 2_565 .
C2S O02 C02 55.08(7) 2_565 .
N3 O02 C02 100.37(8) . .
N1 C07 N2 108.8(2) . .
N1 C07 C08 126.9(3) . .
N2 C07 C08 124.2(3) . .
N1 C07 O02 135.1(2) . .
N2 C07 O02 26.27(14) . .
C08 C07 O02 97.93(19) . .
C010 C08 C09 104.9(2) . .
C010 C08 C07 127.0(3) . .
C09 C08 C07 128.1(3) . .
C010 C08 O02 177.8(2) . .
C09 C08 O02 75.61(17) . .
C07 C08 O02 52.55(16) . .
N3 C09 C08 111.0(3) . .
N3 C09 O02 172.4(2) . .
C08 C09 O02 76.35(17) . .
C09 N3 N4 105.4(2) . .
C09 N3 Cu2 122.18(19) . .
N4 N3 Cu2 132.04(16) . .
C09 N3 O02 5.26(15) . .
N4 N3 O02 110.42(14) . .
Cu2 N3 O02 117.00(9) . .
C010 N4 N3 111.8(2) . .
C010 N4 C041 129.1(2) . .
N3 N4 C041 119.0(2) . .
N4 C041 C042 114.6(2) . .
C041 C042 C043 111.4(3) . .
C044 C043 C042 114.0(3) . .
N4 C010 C08 106.9(2) . .
C2S C1S C4S 121.3(3) . 2_465
C2S C1S O02 88.1(2) . 2_565
C4S C1S O02 125.6(2) 2_465 2_565
C4S C2S C1S 118.2(3) . .
C4S C2S C3S 122.0(4) . .
C1S C2S C3S 119.8(4) . .
C4S C2S O02 134.3(2) . 2_565
C1S C2S O02 72.9(2) . 2_565
C3S C2S O02 67.7(2) . 2_565
C2S C3S O02 137.5(3) . .
C2S C3S O02 90.9(3) . 2_565
O02 C3S O02 53.59(9) . 2_565
C2S C4S C1S 120.5(3) . 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 1.9787(19) .
Cu1 O2 1.9788(19) 2_666
Cu1 O01 2.094(2) 2_666
Cu1 O01 2.094(2) .
Cu1 O1 2.152(2) .
Cu1 O1 2.152(2) 2_666
O1 C2 1.236(3) .
C1 F2A 1.113(13) .
C1 F2 1.256(15) .
C1 F1 1.299(14) .
C1 F1A 1.316(13) .
C1 F3A 1.345(17) .
C1 F3 1.485(11) .
C1 C2 1.517(5) .
F1 F3A 0.54(3) .
F1 F2A 1.76(2) .
C2 C3 1.403(4) .
C3 C4 1.367(4) .
C4 O2 1.261(3) .
C4 C5 1.520(4) .
C5 F6 1.317(4) .
C5 F5 1.324(3) .
C5 F4 1.331(4) .
Cu2 O3 1.9458(19) .
Cu2 O3 1.9458(19) 2
Cu2 O4 1.9723(19) 2
Cu2 O4 1.9724(19) .
Cu2 N3 2.401(2) 2
Cu2 N3 2.401(2) .
O3 C7 1.250(3) .
C6 F9 1.313(4) .
C6 F8 1.316(3) .
C6 F7 1.328(4) .
C6 C7 1.530(4) .
F9 O02 3.704(3) 2
C7 C8 1.377(4) .
C8 C9 1.382(4) .
C9 O4 1.252(3) .
C9 C10 1.529(5) .
C10 F10A 1.244(15) .
C10 F10 1.255(12) .
C10 F11 1.296(13) .
C10 F11A 1.299(12) .
C10 F12 1.307(9) .
C10 F12A 1.320(8) .
F10 F11A 0.530(19) .
F10 F12A 1.615(17) .
F11 F10A 0.72(2) .
F11 F11A 1.70(2) .
F12 F12A 0.930(13) .
F12 F10A 1.503(18) .
O01 N1 1.298(3) .
N1 C07 1.326(4) .
N1 C01 1.503(3) .
N1 O02 3.395(3) .
C01 C03 1.515(4) .
C01 C02 1.523(4) .
C01 C04 1.534(4) .
C01 O02 3.549(4) .
C02 O02 4.218(4) .
C04 N2 1.499(4) .
C04 C05 1.516(4) .
C04 C06 1.540(4) .
C04 O02 2.426(4) .
C05 O02 2.844(4) .
C05 O02 3.649(5) 2_565
C06 O02 3.046(5) .
N2 O02 1.266(3) .
N2 C07 1.346(3) .
O02 C07 2.324(4) .
O02 C09 2.890(4) .
O02 C08 2.900(4) .
O02 O02 3.361(5) 2_565
O02 C3S 3.548(5) .
O02 C05 3.649(5) 2_565
O02 F9 3.704(3) 2
O02 C3S 3.879(6) 2_565
O02 C1S 4.010(4) 2_565
O02 C2S 4.193(4) 2_565
O02 N3 4.198(3) .
C07 C08 1.443(4) .
C08 C010 1.381(4) .
C08 C09 1.403(4) .
C09 N3 1.316(3) .
N3 N4 1.362(3) .
N4 C010 1.331(3) .
N4 C041 1.465(3) .
C041 C042 1.479(4) .
C042 C043 1.520(4) .
C043 C044 1.513(5) .
C1S C2S 1.366(5) .
C1S C4S 1.372(5) 2_465
C1S O02 4.010(4) 2_565
C2S C4S 1.361(5) .
C2S C3S 1.529(5) .
C2S O02 4.193(4) 2_565
C3S O02 3.879(6) 2_565
C4S C1S 1.372(5) 2_465
