#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325649.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_4325649
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                99.061(18)
_cell_angle_beta                 112.535(18)
_cell_angle_gamma                96.090(18)
_cell_formula_units_Z            2
_cell_length_a                   10.615(11)
_cell_length_b                   13.375(14)
_cell_length_c                   13.581(14)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      2.39
_cell_volume                     1729(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      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.1071
_diffrn_reflns_av_sigmaI/netI    0.1558
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16427
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     634
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.431
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                3543
_reflns_number_total             6974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_54.cif
_cod_data_source_block           ettol150
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325649
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 0.5000 0.5000 0.5000 0.0316(3) Uani 1 2 d S . .
O1 O 0.6142(4) 0.4139(2) 0.4449(3) 0.0382(9) Uani 1 1 d . . .
C1 C 0.7640(8) 0.3676(5) 0.3645(6) 0.0531(16) Uani 1 1 d . . .
F1 F 0.6618(15) 0.3095(12) 0.2797(12) 0.073(5) Uani 0.50 1 d P . .
F2 F 0.812(2) 0.3046(15) 0.4252(14) 0.090(7) Uani 0.50 1 d P . .
F3 F 0.858(3) 0.4001(19) 0.359(3) 0.168(11) Uani 0.50 1 d P . .
F1A F 0.691(3) 0.3454(18) 0.2622(16) 0.172(14) Uani 0.50 1 d P . .
F2A F 0.777(3) 0.2873(15) 0.407(2) 0.112(9) Uani 0.50 1 d P . .
F3A F 0.891(2) 0.4041(18) 0.351(2) 0.099(5) Uani 0.50 1 d P . .
C2 C 0.7094(6) 0.4504(4) 0.4223(4) 0.0400(13) Uani 1 1 d . . .
C3 C 0.7727(6) 0.5526(4) 0.4433(4) 0.0441(14) Uani 1 1 d . . .
H3A H 0.8474 0.5688 0.4229 0.053 Uiso 1 1 calc R . .
C4 C 0.7273(6) 0.6321(4) 0.4941(4) 0.0368(13) Uani 1 1 d . . .
C5 C 0.8035(7) 0.7419(4) 0.5168(6) 0.0535(16) Uani 1 1 d . . .
F4 F 0.7133(4) 0.8014(3) 0.4723(4) 0.0879(14) Uani 1 1 d . . .
F5 F 0.8980(4) 0.7515(2) 0.4763(4) 0.0811(13) Uani 1 1 d . . .
F6 F 0.8626(5) 0.7837(3) 0.6202(3) 0.0876(14) Uani 1 1 d . . .
O2 O 0.6324(4) 0.6253(2) 0.5267(3) 0.0353(8) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0372(3) Uani 1 2 d S . .
O3 O 0.0205(4) -0.0467(2) 0.1354(3) 0.0398(9) Uani 1 1 d . . .
C6 C 0.0086(9) -0.0496(5) 0.3041(6) 0.063(2) Uani 1 1 d . . .
F7 F -0.0055(18) -0.1450(12) 0.3006(15) 0.075(5) Uani 0.50 1 d P . .
F8 F 0.126(2) -0.0664(18) 0.3362(15) 0.113(9) Uani 0.50 1 d P . .
F8A F 0.150(2) -0.0182(14) 0.3589(19) 0.102(7) Uani 0.50 1 d P . .
F9 F -0.012(3) 0.0089(13) 0.3807(19) 0.067(5) Uani 0.50 1 d P . .
F9A F -0.040(3) -0.0058(17) 0.370(2) 0.121(10) Uani 0.50 1 d P . .
F7A F -0.0802(17) -0.1466(16) 0.2793(16) 0.089(6) Uani 0.50 1 d P . .
C7 C -0.0388(6) -0.0153(4) 0.1955(4) 0.0420(14) Uani 1 1 d . . .
C8 C -0.1485(6) 0.0410(4) 0.1689(5) 0.0436(14) Uani 1 1 d . . .
H8A H -0.1893 0.0565 0.2194 0.052 Uiso 1 1 calc R . .
C9 C -0.1974(5) 0.0733(4) 0.0736(4) 0.0360(13) Uani 1 1 d . . .
C10 C -0.3209(6) 0.1314(4) 0.0491(5) 0.0467(15) Uani 1 1 d . . .
F10 F -0.2818(4) 0.2259(3) 0.0463(4) 0.0790(12) Uani 1 1 d . . .
F11 F -0.4215(4) 0.0878(3) -0.0463(4) 0.0958(15) Uani 1 1 d . . .
F12 F -0.3757(4) 0.1338(3) 0.1213(3) 0.0756(12) Uani 1 1 d . . .
O4 O -0.1588(3) 0.0607(2) -0.0039(3) 0.0363(8) Uani 1 1 d . . .
O01 O 0.4095(4) 0.5183(2) 0.3244(3) 0.0438(9) Uani 1 1 d . . .
N1 N 0.2795(5) 0.5240(3) 0.2683(4) 0.0384(11) Uani 1 1 d . . .
C01 C 0.2371(6) 0.6255(4) 0.2507(4) 0.0406(13) Uani 1 1 d . . .
C02 C 0.2832(6) 0.6527(4) 0.1626(5) 0.0520(16) Uani 1 1 d . . .
H02A H 0.3845 0.6721 0.1936 0.078 Uiso 1 1 calc R . .
H02B H 0.2415 0.7106 0.1362 0.078 Uiso 1 1 calc R . .
H02C H 0.2530 0.5930 0.1017 0.078 Uiso 1 1 calc R . .
C03 C 0.3088(7) 0.7095(4) 0.3568(5) 0.0515(16) Uani 1 1 d . . .
H03A H 0.4088 0.7238 0.3760 0.077 Uiso 1 1 calc R . .
H03B H 0.2921 0.6854 0.4161 0.077 Uiso 1 1 calc R . .
H03C H 0.2709 0.7725 0.3457 0.077 Uiso 1 1 calc R . .
C04 C 0.0770(6) 0.5940(4) 0.2089(4) 0.0406(14) Uani 1 1 d . . .
C05 C -0.0075(6) 0.6449(4) 0.1190(4) 0.0503(16) Uani 1 1 d . . .
H05A H -0.1066 0.6205 0.0976 0.075 Uiso 1 1 calc R . .
H05B H 0.0152 0.6272 0.0557 0.075 Uiso 1 1 calc R . .
H05C H 0.0144 0.7198 0.1456 0.075 Uiso 1 1 calc R . .
C06 C 0.0266(6) 0.6034(4) 0.3004(5) 0.0508(16) Uani 1 1 d . . .
H06A H -0.0745 0.5824 0.2692 0.076 Uiso 1 1 calc R . .
H06B H 0.0524 0.6750 0.3412 0.076 Uiso 1 1 calc R . .
H06C H 0.0695 0.5589 0.3497 0.076 Uiso 1 1 calc R . .
N2 N 0.0606(5) 0.4810(3) 0.1645(4) 0.0383(11) Uani 1 1 d . . .
O02 O -0.0588(4) 0.4256(3) 0.1054(3) 0.0472(10) Uani 1 1 d . . .
C07 C 0.1777(6) 0.4451(4) 0.2087(4) 0.0366(13) Uani 1 1 d . . .
C08 C 0.1908(6) 0.3382(3) 0.1895(4) 0.0342(12) Uani 1 1 d . . .
C09 C 0.0886(5) 0.2528(4) 0.1212(4) 0.0351(12) Uani 1 1 d . . .
H09A H -0.0055 0.2566 0.0806 0.042 Uiso 1 1 calc R . .
N3 N 0.1393(5) 0.1661(3) 0.1201(3) 0.0351(10) Uani 1 1 d . A .
N4 N 0.2751(4) 0.1956(3) 0.1915(3) 0.0351(10) Uani 1 1 d . . .
C041 C 0.355(3) 0.122(2) 0.203(3) 0.027(5) Uani 0.50 1 d P A 1
H04A H 0.4368 0.1459 0.1895 0.032 Uiso 0.50 1 calc PR A 1
H04S H 0.3012 0.0592 0.1469 0.032 Uiso 0.50 1 calc PR A 1
C042 C 0.408(2) 0.0920(15) 0.320(3) 0.110(11) Uani 0.50 1 d PD A 1
H04B H 0.4704 0.1540 0.3732 0.132 Uiso 0.50 1 calc PR A 1
H04C H 0.3257 0.0804 0.3371 0.132 Uiso 0.50 1 calc PR A 1
C043 C 0.481(2) 0.0035(15) 0.3438(19) 0.091(7) Uani 0.50 1 d PD A 1
H04D H 0.4725 -0.0180 0.4078 0.110 Uiso 0.50 1 calc PR A 1
H04E H 0.4372 -0.0556 0.2806 0.110 Uiso 0.50 1 calc PR A 1
C044 C 0.6263(17) 0.0329(14) 0.366(2) 0.128(10) Uani 0.50 1 d PD A 1
H04F H 0.6709 -0.0276 0.3731 0.192 Uiso 0.50 1 calc PR A 1
H04G H 0.6720 0.0854 0.4339 0.192 Uiso 0.50 1 calc PR A 1
H04H H 0.6342 0.0609 0.3056 0.192 Uiso 0.50 1 calc PR A 1
C41 C 0.379(3) 0.117(3) 0.231(2) 0.047(9) Uani 0.50 1 d P A 2
H41A H 0.3254 0.0455 0.2026 0.057 Uiso 0.50 1 calc PR A 2
H41B H 0.4474 0.1225 0.1974 0.057 Uiso 0.50 1 calc PR A 2
C42 C 0.4447(19) 0.1313(12) 0.3335(19) 0.052(5) Uani 0.50 1 d PD A 2
H42A H 0.3804 0.1132 0.3675 0.062 Uiso 0.50 1 calc PR A 2
H42B H 0.4898 0.2044 0.3648 0.062 Uiso 0.50 1 calc PR A 2
C43 C 0.560(2) 0.0583(11) 0.3552(15) 0.070(5) Uani 0.50 1 d PD A 2
H43A H 0.6145 0.0703 0.3121 0.084 Uiso 0.50 1 calc PR A 2
H43R H 0.6238 0.0761 0.4335 0.084 Uiso 0.50 1 calc PR A 2
C44 C 0.495(3) -0.0505(12) 0.3252(19) 0.125(10) Uani 0.50 1 d PD A 2
H44A H 0.5057 -0.0758 0.3914 0.187 Uiso 0.50 1 calc PR A 2
H44B H 0.5393 -0.0904 0.2853 0.187 Uiso 0.50 1 calc PR A 2
H44C H 0.3958 -0.0582 0.2788 0.187 Uiso 0.50 1 calc PR A 2
C010 C 0.3070(6) 0.2964(3) 0.2323(4) 0.0350(12) Uani 1 1 d . A .
H01A H 0.3958 0.3334 0.2828 0.042 Uiso 1 1 calc R . .
C9S C -0.6777 0.2475 -0.0903 0.178 Uani 0.50 1 d PD . .
H9SA H -0.7153 0.2242 -0.1682 0.267 Uiso 0.50 1 d P . .
H9SB H -0.6116 0.2062 -0.0566 0.267 Uiso 0.50 1 d P . .
H9SC H -0.7512 0.2414 -0.0657 0.267 Uiso 0.50 1 d P . .
C1S C -0.5929 0.3805 -0.0532 0.209 Uani 0.50 1 d PD . .
C2S C -0.5832 0.4480 -0.1191 0.626 Uani 0.50 1 d P . .
H2SA H -0.6212 0.4242 -0.1969 0.751 Uiso 0.50 1 d P . .
C3S C -0.5187 0.5501 -0.0722 0.306 Uani 0.50 1 d P . .
H3SA H -0.5120 0.5968 -0.1177 0.368 Uiso 0.50 1 d P . .
C4S C -0.4638 0.5846 0.0405 0.141 Uani 0.50 1 d PD . .
C5S C -0.4734 0.5170 0.1063 0.183 Uani 0.50 1 d P . .
H5SA H -0.4355 0.5409 0.1841 0.219 Uiso 0.50 1 d P . .
C6S C -0.5380 0.4150 0.0595 0.306 Uani 0.50 1 d P . .
H6SA H -0.5446 0.3683 0.1049 0.368 Uiso 0.50 1 d P . .
C7S C -0.3804 0.6961 0.1028 0.142 Uani 0.50 1 d PD . .
H7SA H -0.2924 0.6923 0.1579 0.170 Uiso 0.50 1 d P . .
H7SB H -0.4311 0.7318 0.1376 0.170 Uiso 0.50 1 d P . .
C8S C -0.3584 0.7536 0.0205 0.124 Uani 0.50 1 d PD . .
H8SA H -0.3075 0.8219 0.0575 0.186 Uiso 0.50 1 d P . .
H8SB H -0.3071 0.7177 -0.0136 0.186 Uiso 0.50 1 d P . .
H8SC H -0.4468 0.7575 -0.0340 0.186 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 179.999(2) 2_666 .
O2 Cu1 O1 90.62(16) 2_666 2_666
O2 Cu1 O1 89.38(16) . 2_666
O2 Cu1 O1 89.38(16) 2_666 .
O2 Cu1 O1 90.62(16) . .
O1 Cu1 O1 179.998(2) 2_666 .
O2 Cu1 O01 85.33(14) 2_666 2_666
O2 Cu1 O01 94.67(14) . 2_666
O1 Cu1 O01 82.24(14) 2_666 2_666
O1 Cu1 O01 97.76(15) . 2_666
O2 Cu1 O01 94.67(14) 2_666 .
O2 Cu1 O01 85.33(14) . .
O1 Cu1 O01 97.76(15) 2_666 .
O1 Cu1 O01 82.24(15) . .
O01 Cu1 O01 179.999(2) 2_666 .
C2 O1 Cu1 123.7(3) . .
F3 C1 F1A 96(2) . .
F3 C1 F2 99(2) . .
F1A C1 F2 126.8(14) . .
F3 C1 F2A 113(2) . .
F1A C1 F2A 112.8(16) . .
F2 C1 F2A 17(2) . .
F3 C1 F1 121(2) . .
F1A C1 F1 29.9(14) . .
F2 C1 F1 103.4(13) . .
F2A C1 F1 87.0(15) . .
F3 C1 F3A 5(2) . .
F1A C1 F3A 92.8(18) . .
F2 C1 F3A 98.2(15) . .
F2A C1 F3A 110.6(16) . .
F1 C1 F3A 117.2(15) . .
F3 C1 C2 111.2(14) . .
F1A C1 C2 110.5(11) . .
F2 C1 C2 110.7(10) . .
F2A C1 C2 112.9(12) . .
F1 C1 C2 110.0(10) . .
F3A C1 C2 115.7(10) . .
F1A F1 C1 73(3) . .
C1 F3 F1A 46.6(16) . .
F1 F1A C1 77(3) . .
F1 F1A F3 110(3) . .
C1 F1A F3 37.9(11) . .
O1 C2 C3 129.3(5) . .
O1 C2 C1 113.2(5) . .
C3 C2 C1 117.5(5) . .
C2 C3 C4 120.7(5) . .
O2 C4 C3 128.4(5) . .
O2 C4 C5 113.8(5) . .
C3 C4 C5 117.8(5) . .
F6 C5 F5 108.0(5) . .
F6 C5 F4 105.5(5) . .
F5 C5 F4 106.0(5) . .
F6 C5 C4 112.4(5) . .
F5 C5 C4 114.6(5) . .
F4 C5 C4 109.8(5) . .
C4 O2 Cu1 125.7(3) . .
O4 Cu2 O4 179.999(2) 2 .
O4 Cu2 O3 87.76(15) 2 .
O4 Cu2 O3 92.24(15) . .
O4 Cu2 O3 92.24(15) 2 2
O4 Cu2 O3 87.76(15) . 2
O3 Cu2 O3 180.0 . 2
O4 Cu2 N3 85.31(15) 2 2
O4 Cu2 N3 94.69(15) . 2
O3 Cu2 N3 93.75(15) . 2
O3 Cu2 N3 86.25(15) 2 2
O4 Cu2 N3 94.69(15) 2 .
O4 Cu2 N3 85.31(15) . .
O3 Cu2 N3 86.25(15) . .
O3 Cu2 N3 93.75(15) 2 .
N3 Cu2 N3 180.0(2) 2 .
C7 O3 Cu2 123.9(3) . .
F8 C6 F7 75.7(13) . .
F8 C6 F9A 121.7(18) . .
F7 C6 F9A 109.8(15) . .
F8 C6 F9 111.7(17) . .
F7 C6 F9 117.7(13) . .
F9A C6 F9 13(2) . .
F8 C6 F8A 28.0(15) . .
F7 C6 F8A 102.1(12) . .
F9A C6 F8A 103.9(18) . .
F9 C6 F8A 91.4(16) . .
F8 C6 F7A 106.3(14) . .
F7 C6 F7A 30.6(11) . .
F9A C6 F7A 93.7(15) . .
F9 C6 F7A 105.8(13) . .
F8A C6 F7A 132.3(12) . .
F8 C6 C7 113.6(9) . .
F7 C6 C7 117.5(10) . .
F9A C6 C7 113.4(14) . .
F9 C6 C7 114.5(12) . .
F8A C6 C7 108.7(11) . .
F7A C6 C7 103.8(9) . .
F7A F7 C6 88(3) . .
F7A F7 F8 138(3) . .
C6 F7 F8 50.7(10) . .
F8A F8 C6 91(4) . .
F8A F8 F7 140(4) . .
C6 F8 F7 53.7(11) . .
F8 F8A C6 61(3) . .
F7 F7A C6 62(3) . .
O3 C7 C8 126.6(5) . .
O3 C7 C6 114.6(5) . .
C8 C7 C6 118.6(5) . .
C9 C8 C7 122.1(5) . .
O4 C9 C8 129.1(5) . .
O4 C9 C10 112.0(5) . .
C8 C9 C10 118.9(5) . .
F10 C10 F11 107.7(6) . .
F10 C10 F12 107.8(5) . .
F11 C10 F12 106.5(5) . .
F10 C10 C9 110.3(5) . .
F11 C10 C9 110.9(4) . .
F12 C10 C9 113.5(5) . .
C9 O4 Cu2 124.3(4) . .
N1 O01 Cu1 125.3(3) . .
O01 N1 C07 125.9(4) . .
O01 N1 C01 121.1(4) . .
C07 N1 C01 112.3(5) . .
N1 C01 C02 105.5(4) . .
N1 C01 C03 111.1(4) . .
C02 C01 C03 110.3(4) . .
N1 C01 C04 100.0(4) . .
C02 C01 C04 113.1(5) . .
C03 C01 C04 115.9(5) . .
N2 C04 C05 110.1(4) . .
N2 C04 C06 106.8(4) . .
C05 C04 C06 111.1(5) . .
N2 C04 C01 99.6(4) . .
C05 C04 C01 115.1(4) . .
C06 C04 C01 113.3(5) . .
O02 N2 C07 125.3(4) . .
O02 N2 C04 121.4(4) . .
C07 N2 C04 112.3(4) . .
N1 C07 N2 108.7(4) . .
N1 C07 C08 126.3(5) . .
N2 C07 C08 125.0(5) . .
C010 C08 C09 103.6(4) . .
C010 C08 C07 128.0(5) . .
C09 C08 C07 128.5(5) . .
N3 C09 C08 112.0(5) . .
C09 N3 N4 104.2(4) . .
C09 N3 Cu2 122.7(4) . .
N4 N3 Cu2 132.9(3) . .
C010 N4 C041 131.2(13) . .
C010 N4 N3 111.5(4) . .
C041 N4 N3 117.1(13) . .
C010 N4 C41 124.1(13) . .
C041 N4 C41 11(2) . .
N3 N4 C41 124.1(12) . .
N4 C041 C042 116(2) . .
C043 C042 C041 123(3) . .
C044 C043 C042 110.0(16) . .
C42 C41 N4 114(3) . .
C41 C42 C43 107(2) . .
C44 C43 C42 111.2(16) . .
N4 C010 C08 108.7(4) . .
C8S C9S C7S 108.4 2_465 2_465
C8S C9S C1S 87.9 2_465 .
C7S C9S C1S 30.8 2_465 .
C4S C1S C7S 127.4 2_465 2_465
C4S C1S C6S 73.9 2_465 .
C7S C1S C6S 130.9 2_465 .
C4S C1S C2S 56.9 2_465 .
C7S C1S C2S 106.9 2_465 .
C6S C1S C2S 120.0 . .
C4S C1S C3S 51.8 2_465 2_465
C7S C1S C3S 140.6 2_465 2_465
C6S C1S C3S 22.1 . 2_465
C2S C1S C3S 101.2 . 2_465
C4S C1S C9S 149.8 2_465 .
C7S C1S C9S 28.4 2_465 .
C6S C1S C9S 109.9 . .
C2S C1S C9S 130.0 . .
C3S C1S C9S 128.1 2_465 .
C4S C1S C5S 39.2 2_465 2_465
C7S C1S C5S 116.0 2_465 2_465
C6S C1S C5S 106.1 . 2_465
C2S C1S C5S 17.7 . 2_465
C3S C1S C5S 85.6 2_465 2_465
C9S C1S C5S 143.0 . 2_465
C4S C1S C8S 138.2 2_465 2_465
C7S C1S C8S 49.9 2_465 2_465
C6S C1S C8S 83.9 . 2_465
C2S C1S C8S 156.1 . 2_465
C3S C1S C8S 101.9 2_465 2_465
C9S C1S C8S 26.3 . 2_465
C5S C1S C8S 163.8 2_465 2_465
C5S C2S C4S 94.5 2_465 2_465
C5S C2S C3S 34.6 2_465 .
C4S C2S C3S 97.2 2_465 .
C5S C2S C1S 123.1 2_465 .
C4S C2S C1S 28.6 2_465 .
C3S C2S C1S 120.0 . .
C5S C2S C6S 23.6 2_465 2_465
C4S C2S C6S 96.6 2_465 2_465
C3S C2S C6S 11.1 . 2_465
C1S C2S C6S 122.4 . 2_465
C5S C2S C7S 135.2 2_465 2_465
C4S C2S C7S 52.2 2_465 2_465
C3S C2S C7S 149.3 . 2_465
C1S C2S C7S 31.1 . 2_465
C6S C2S C7S 147.6 2_465 2_465
C6S C3S C5S 121.1 2_465 2_465
C6S C3S C2S 145.4 2_465 .
C5S C3S C2S 24.3 2_465 .
C6S C3S C4S 73.9 2_465 .
C5S C3S C4S 123.6 2_465 .
C2S C3S C4S 120.0 . .
C6S C3S C1S 51.8 2_465 2_465
C5S C3S C1S 130.9 2_465 2_465
C2S C3S C1S 137.0 . 2_465
C4S C3S C1S 22.1 . 2_465
C6S C3S C4S 129.9 2_465 2_465
C5S C3S C4S 42.4 2_465 2_465
C2S C3S C4S 37.0 . 2_465
C4S C3S C4S 84.5 . 2_465
C1S C3S C4S 100.0 2_465 2_465
C1S C4S C2S 94.5 2_465 2_465
C1S C4S C6S 78.1 2_465 2_465
C2S C4S C6S 143.6 2_465 2_465
C1S C4S C3S 106.1 2_465 .
C2S C4S C3S 138.9 2_465 .
C6S C4S C3S 28.0 2_465 .
C1S C4S C5S 123.1 2_465 .
C2S C4S C5S 28.6 2_465 .
C6S C4S C5S 140.9 2_465 .
C3S C4S C5S 120.0 . .
C1S C4S C7S 32.9 2_465 .
C2S C4S C7S 91.9 2_465 .
C6S C4S C7S 99.5 2_465 .
C3S C4S C7S 124.4 . .
C5S C4S C7S 115.5 . .
C1S C4S C3S 130.0 2_465 2_465
C2S C4S C3S 45.8 2_465 2_465
C6S C4S C3S 114.3 2_465 2_465
C3S C4S C3S 95.5 . 2_465
C5S C4S C3S 26.6 . 2_465
C7S C4S C3S 137.6 . 2_465
C2S C5S C3S 121.1 2_465 2_465
C2S C5S C6S 145.4 2_465 .
C3S C5S C6S 24.3 2_465 .
C2S C5S C4S 56.9 2_465 .
C3S C5S C4S 111.0 2_465 .
C6S C5S C4S 120.0 . .
C2S C5S C1S 39.2 2_465 2_465
C3S C5S C1S 117.3 2_465 2_465
C6S C5S C1S 132.5 . 2_465
C4S C5S C1S 17.7 . 2_465
C3S C6S C4S 78.1 2_465 2_465
C3S C6S C5S 34.6 2_465 .
C4S C6S C5S 96.1 2_465 .
C3S C6S C1S 106.1 2_465 .
C4S C6S C1S 28.0 2_465 .
C5S C6S C1S 120.0 . .
C3S C6S C2S 23.6 2_465 2_465
C4S C6S C2S 90.3 2_465 2_465
C5S C6S C2S 11.1 . 2_465
C1S C6S C2S 116.4 . 2_465
C9S C7S C1S 120.8 2_465 2_465
C9S C7S C8S 33.1 2_465 .
C1S C7S C8S 97.5 2_465 .
C9S C7S C4S 137.3 2_465 .
C1S C7S C4S 19.7 2_465 .
C8S C7S C4S 108.6 . .
C9S C7S C2S 150.4 2_465 2_465
C1S C7S C2S 42.0 2_465 2_465
C8S C7S C2S 139.1 . 2_465
C4S C7S C2S 35.9 . 2_465
C9S C8S C7S 38.5 2_465 .
C9S C8S C1S 65.7 2_465 2_465
C7S C8S C1S 32.6 . 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 1.958(3) 2_666
Cu1 O2 1.958(3) .
Cu1 O1 2.019(4) 2_666
Cu1 O1 2.019(4) .
Cu1 O01 2.269(4) 2_666
Cu1 O01 2.269(4) .
O1 C2 1.238(6) .
C1 F3 1.075(19) .
C1 F1A 1.27(2) .
C1 F2 1.279(16) .
C1 F2A 1.291(19) .
C1 F1 1.300(14) .
C1 F3A 1.472(15) .
C1 C2 1.547(8) .
F1 F1A 0.67(3) .
F3 F1A 1.74(4) .
C2 C3 1.392(7) .
C3 C4 1.405(7) .
C4 O2 1.246(6) .
C4 C5 1.523(7) .
C5 F6 1.297(7) .
C5 F5 1.320(7) .
C5 F4 1.336(7) .
Cu2 O4 1.934(4) 2
Cu2 O4 1.934(4) .
Cu2 O3 1.976(4) .
Cu2 O3 1.976(4) 2
Cu2 N3 2.469(4) 2
Cu2 N3 2.469(4) .
O3 C7 1.256(6) .
C6 F8 1.21(2) .
C6 F7 1.259(18) .
C6 F9A 1.29(2) .
C6 F9 1.31(2) .
C6 F8A 1.38(2) .
C6 F7A 1.43(2) .
C6 C7 1.528(8) .
F7 F7A 0.73(2) .
F7 F8 1.51(3) .
F8 F8A 0.65(3) .
C7 C8 1.414(7) .
C8 C9 1.357(7) .
C9 O4 1.262(6) .
C9 C10 1.549(8) .
C10 F10 1.299(6) .
C10 F11 1.315(7) .
C10 F12 1.316(6) .
O01 N1 1.313(5) .
N1 C07 1.325(6) .
N1 C01 1.501(6) .
C01 C02 1.534(7) .
C01 C03 1.544(7) .
C01 C04 1.556(8) .
C04 N2 1.502(6) .
C04 C05 1.520(7) .
C04 C06 1.523(7) .
N2 O02 1.278(5) .
N2 C07 1.335(7) .
C07 C08 1.443(7) .
C08 C010 1.368(7) .
C08 C09 1.405(7) .
C09 N3 1.330(6) .
N3 N4 1.364(6) .
N4 C010 1.328(6) .
N4 C041 1.35(3) .
N4 C41 1.61(3) .
C041 C042 1.59(4) .
C042 C043 1.494(16) .
C043 C044 1.452(17) .
C41 C42 1.27(4) .
C42 C43 1.611(16) .
C43 C44 1.464(17) .
C9S C8S 0.8784 2_465
C9S C7S 0.9998 2_465
C9S C1S 1.8046 .
C1S C4S 0.6671 2_465
C1S C7S 1.0750 2_465
C1S C6S 1.3900 .
C1S C2S 1.3900 .
C1S C3S 1.7001 2_465
C1S C5S 1.8412 2_465
C1S C8S 1.9779 2_465
C2S C5S 0.6671 2_465
C2S C4S 1.1682 2_465
C2S C3S 1.3899 .
C2S C6S 1.9755 2_465
C2S C7S 1.9889 2_465
C3S C6S 0.6670 2_465
C3S C5S 0.9225 2_465
C3S C4S 1.3900 .
C3S C1S 1.7001 2_465
C3S C4S 1.9243 2_465
C4S C1S 0.6670 2_465
C4S C2S 1.1682 2_465
C4S C6S 1.3652 2_465
C4S C5S 1.3900 .
C4S C7S 1.5719 .
C4S C3S 1.9243 2_465
C5S C2S 0.6670 2_465
C5S C3S 0.9225 2_465
C5S C6S 1.3899 .
C5S C1S 1.8411 2_465
C6S C3S 0.6670 2_465
C6S C4S 1.3652 2_465
C6S C2S 1.9755 2_465
C7S C9S 0.9998 2_465
C7S C1S 1.0750 2_465
C7S C8S 1.5253 .
C7S C2S 1.9890 2_465
C8S C9S 0.8785 2_465
C8S C1S 1.9780 2_465
