#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306231.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_4306231
loop_
_publ_author_name
'Victor I. Ovcharenko'
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Elena V. Gorelik'
_publ_section_title
;
Thermally Induced Magnetic Anomalies in Solvates of the
Bis(hexafluoroacetylacetonate)copper(II) Complex with Pyrazolyl-Substituted
Nitronyl Nitroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9537
_journal_page_last               9552
_journal_paper_doi               10.1021/ic8011074
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C27 H32 Cu F12 N4 O6'
_chemical_formula_weight         800.11
_chemical_name_systematic
; 
 catena-(bis(m2-4,4,5,5-Tetramethyl-2-
 (1-butylpyrazole-4-yl)-4,5-dihydro-1H-
 imidazol-3-oxide-1-oxyl)-tetrakis(1,
 1,1,5,5,5-hexafluoropentan-2,4-
 dionato)-di-copper(ii)) hexane solvate
;
_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                98.5360(10)
_cell_angle_beta                 111.723(2)
_cell_angle_gamma                97.540(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6483(9)
_cell_length_b                   13.2386(12)
_cell_length_c                   13.4989(12)
_cell_measurement_reflns_used    5242
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.36
_cell_volume                     1711.9(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      163(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7379
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.290
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+1.4703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                4432
_reflns_number_total             4874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_31.cif
_cod_data_source_block           hex163
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306231
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 0.02972(18) Uani 1 2 d S . .
O1 O 0.3628(2) 0.37154(17) 0.46996(18) 0.0389(5) Uani 1 1 d . . .
C1 C 0.1896(4) 0.2514(3) 0.4792(4) 0.0522(10) Uani 1 1 d . . .
F1 F 0.080(2) 0.2407(15) 0.506(2) 0.074(5) Uani 0.50 1 d P . .
F2 F 0.139(2) 0.2130(13) 0.3888(14) 0.140(8) Uani 0.50 1 d P . .
F3 F 0.280(2) 0.1958(17) 0.541(2) 0.114(8) Uani 0.50 1 d P . .
F1A F 0.103(2) 0.2418(16) 0.524(2) 0.081(6) Uani 0.50 1 d P . .
F2A F 0.1345(11) 0.2081(9) 0.3657(11) 0.058(2) Uani 0.50 1 d P . .
F3A F 0.2704(16) 0.1911(12) 0.515(2) 0.072(4) Uani 0.50 1 d P . .
C2 C 0.2667(3) 0.3636(3) 0.5025(3) 0.0390(8) Uani 1 1 d . . .
C3 C 0.2256(4) 0.4415(3) 0.5555(3) 0.0470(9) Uani 1 1 d . . .
H3A H 0.1532 0.4237 0.5766 0.056 Uiso 1 1 calc R . .
C4 C 0.2884(3) 0.5452(3) 0.5784(3) 0.0403(8) Uani 1 1 d . . .
C5 C 0.2371(5) 0.6259(3) 0.6380(4) 0.0596(11) Uani 1 1 d . . .
F4 F 0.1984(16) 0.6976(11) 0.5793(11) 0.105(6) Uani 0.50 1 d P . .
F5 F 0.146(2) 0.5913(14) 0.6727(17) 0.133(9) Uani 0.50 1 d P . .
F6 F 0.3418(16) 0.6837(11) 0.7289(15) 0.094(5) Uani 0.50 1 d P . .
F4A F 0.301(2) 0.6387(16) 0.7378(16) 0.150(8) Uani 0.50 1 d P . .
F5A F 0.1061(15) 0.5942(16) 0.6189(14) 0.094(5) Uani 0.50 1 d P . .
F6A F 0.2400(17) 0.7113(9) 0.6078(14) 0.120(7) Uani 0.50 1 d P . .
O2 O 0.3849(2) 0.58415(17) 0.55521(19) 0.0409(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.03665(19) Uani 1 2 d S . .
O3 O 0.0135(2) -0.05139(16) 0.13364(19) 0.0395(5) Uani 1 1 d . . .
C6 C -0.0130(4) -0.0640(3) 0.2960(3) 0.0537(10) Uani 1 1 d . . .
F7 F -0.0326(3) -0.0042(2) 0.3732(2) 0.0845(9) Uani 1 1 d . . .
F8 F -0.0860(4) -0.1581(2) 0.2786(3) 0.0999(10) Uani 1 1 d . . .
F9 F 0.1149(4) -0.0748(3) 0.3348(3) 0.1126(13) Uani 1 1 d . . .
C7 C -0.0520(4) -0.0247(2) 0.1901(3) 0.0395(8) Uani 1 1 d . . .
C8 C -0.1545(4) 0.0330(3) 0.1668(3) 0.0452(8) Uani 1 1 d . . .
H8A H -0.1940 0.0476 0.2170 0.054 Uiso 1 1 calc R . .
C9 C -0.2002(3) 0.0698(2) 0.0720(3) 0.0373(8) Uani 1 1 d . . .
C10 C -0.3157(4) 0.1303(3) 0.0508(3) 0.0455(9) Uani 1 1 d . . .
F10 F -0.412(3) 0.105(2) -0.0515(19) 0.072(5) Uani 0.50 1 d P . .
F11 F -0.269(4) 0.229(2) 0.065(3) 0.069(7) Uani 0.50 1 d P . .
F12 F -0.379(2) 0.118(2) 0.1191(17) 0.074(6) Uani 0.50 1 d P . .
F10A F -0.371(2) 0.141(2) 0.1230(13) 0.064(4) Uani 0.50 1 d P . .
F11A F -0.418(2) 0.081(2) -0.042(2) 0.085(8) Uani 0.50 1 d P . .
F12A F -0.273(4) 0.226(2) 0.043(3) 0.075(7) Uani 0.50 1 d P . .
O4 O -0.1568(2) 0.06111(16) -0.00306(19) 0.0377(5) Uani 1 1 d . . .
O01 O 0.4169(2) 0.51932(17) 0.3262(2) 0.0434(6) Uani 1 1 d . . .
N1 N 0.2913(3) 0.5283(2) 0.2725(2) 0.0397(7) Uani 1 1 d . . .
C01 C 0.2544(4) 0.6317(2) 0.2551(3) 0.0448(8) Uani 1 1 d . . .
C011 C 0.3264(4) 0.7145(3) 0.3597(3) 0.0524(9) Uani 1 1 d . . .
H01A H 0.4240 0.7283 0.3779 0.079 Uiso 1 1 calc R . .
H01B H 0.3088 0.6902 0.4178 0.079 Uiso 1 1 calc R . .
H01C H 0.2921 0.7773 0.3496 0.079 Uiso 1 1 calc R . .
C012 C 0.3033(5) 0.6581(3) 0.1671(4) 0.0604(10) Uani 1 1 d . . .
H01D H 0.4023 0.6772 0.1975 0.091 Uiso 1 1 calc R . .
H01E H 0.2652 0.7154 0.1405 0.091 Uiso 1 1 calc R . .
H01F H 0.2732 0.5985 0.1079 0.091 Uiso 1 1 calc R . .
C02 C 0.0957(4) 0.6021(3) 0.2148(3) 0.0437(8) Uani 1 1 d . . .
C021 C 0.0433(4) 0.6110(3) 0.3056(3) 0.0503(9) Uani 1 1 d . . .
H02A H -0.0555 0.5903 0.2746 0.075 Uiso 1 1 calc R . .
H02B H 0.0700 0.6818 0.3459 0.075 Uiso 1 1 calc R . .
H02C H 0.0823 0.5663 0.3537 0.075 Uiso 1 1 calc R . .
C022 C 0.0147(5) 0.6548(3) 0.1260(3) 0.0586(10) Uani 1 1 d . . .
H02D H -0.0824 0.6306 0.1052 0.088 Uiso 1 1 calc R . .
H02E H 0.0373 0.6381 0.0637 0.088 Uiso 1 1 calc R . .
H02F H 0.0381 0.7290 0.1529 0.088 Uiso 1 1 calc R . .
N2 N 0.0710(3) 0.4876(2) 0.1683(2) 0.0406(7) Uani 1 1 d . . .
O02 O -0.0483(3) 0.43341(19) 0.1078(2) 0.0510(6) Uani 1 1 d . . .
C03 C 0.1866(3) 0.4485(2) 0.2111(3) 0.0370(7) Uani 1 1 d . . .
C04 C 0.1948(3) 0.3407(2) 0.1907(3) 0.0345(7) Uani 1 1 d . . .
C05 C 0.0913(3) 0.2550(2) 0.1231(3) 0.0366(7) Uani 1 1 d . . .
H05A H 0.0003 0.2591 0.0837 0.044 Uiso 1 1 calc R . .
N3 N 0.1387(3) 0.1673(2) 0.1222(2) 0.0380(6) Uani 1 1 d . . .
N4 N 0.2746(3) 0.1967(2) 0.1911(2) 0.0390(6) Uani 1 1 d . . .
C041 C 0.3621(4) 0.1190(3) 0.2133(3) 0.0519(9) Uani 1 1 d D . .
H04A H 0.3096 0.0522 0.1658 0.062 Uiso 1 1 calc R . .
H04B H 0.4402 0.1389 0.1947 0.062 Uiso 1 1 calc R . .
C042 C 0.4129(9) 0.1063(6) 0.3240(5) 0.128(3) Uani 1 1 d D . .
H04C H 0.3371 0.0982 0.3475 0.154 Uiso 1 1 calc R . .
H04D H 0.4798 0.1685 0.3707 0.154 Uiso 1 1 calc R . .
C043 C 0.4829(10) 0.0082(7) 0.3366(6) 0.152(4) Uani 1 1 d D . .
H04E H 0.4573 -0.0285 0.3856 0.182 Uiso 1 1 calc R . .
H04T H 0.4508 -0.0391 0.2662 0.182 Uiso 1 1 calc R . .
C044 C 0.6213(11) 0.0393(7) 0.3768(11) 0.190(6) Uani 1 1 d D . .
H04F H 0.6632 -0.0207 0.3805 0.285 Uiso 1 1 calc R . .
H04G H 0.6532 0.0824 0.4487 0.285 Uiso 1 1 calc R . .
H04H H 0.6459 0.0784 0.3300 0.285 Uiso 1 1 calc R . .
C06 C 0.3116(4) 0.2985(2) 0.2324(3) 0.0395(8) Uani 1 1 d . . .
H06A H 0.3994 0.3349 0.2802 0.047 Uiso 1 1 calc R . .
C1A C 0.6422(7) 0.7338(5) 0.0265(6) 0.104(2) Uani 1 1 d D . .
H1AA H 0.6276 0.7716 -0.0309 0.156 Uiso 1 1 calc R . .
H1AB H 0.7351 0.7224 0.0524 0.156 Uiso 1 1 calc R . .
H1AC H 0.6275 0.7732 0.0855 0.156 Uiso 1 1 calc R . .
C2A C 0.5468(12) 0.6347(9) -0.0147(12) 0.212(6) Uani 1 1 d D . .
H2AA H 0.4580 0.6516 -0.0234 0.254 Uiso 1 1 calc R . .
H2AB H 0.5414 0.6117 -0.0881 0.254 Uiso 1 1 calc R . .
C3A C 0.5494(8) 0.5495(5) 0.0258(8) 0.137(3) Uani 1 1 d D . .
H3AA H 0.5478 0.5699 0.0973 0.165 Uiso 1 1 calc R . .
H3AB H 0.6396 0.5334 0.0384 0.165 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
_geom_angle_publ_flag
O1 Cu1 O1 180.0 2_666 . ?
O1 Cu1 O2 89.89(9) 2_666 2_666 ?
O1 Cu1 O2 90.11(9) . 2_666 ?
O1 Cu1 O2 90.11(9) 2_666 . ?
O1 Cu1 O2 89.89(9) . . ?
O2 Cu1 O2 179.999(1) 2_666 . ?
O1 Cu1 O01 85.89(9) 2_666 . ?
O1 Cu1 O01 94.11(9) . . ?
O2 Cu1 O01 81.53(8) 2_666 . ?
O2 Cu1 O01 98.47(9) . . ?
O1 Cu1 O01 94.11(9) 2_666 2_666 ?
O1 Cu1 O01 85.89(9) . 2_666 ?
O2 Cu1 O01 98.47(9) 2_666 2_666 ?
O2 Cu1 O01 81.53(8) . 2_666 ?
O01 Cu1 O01 180.00(11) . 2_666 ?
C2 O1 Cu1 125.5(2) . . ?
F2 C1 F3A 100.6(15) . . ?
F2 C1 F1A 110.9(16) . . ?
F3A C1 F1A 105.6(13) . . ?
F2 C1 F1 100.5(15) . . ?
F3A C1 F1 113.8(11) . . ?
F1A C1 F1 12(2) . . ?
F2 C1 F3 113.1(15) . . ?
F3A C1 F3 13(2) . . ?
F1A C1 F3 96.8(14) . . ?
F1 C1 F3 106.4(13) . . ?
F2 C1 F2A 4.1(13) . . ?
F3A C1 F2A 100.5(12) . . ?
F1A C1 F2A 114.8(13) . . ?
F1 C1 F2A 104.2(13) . . ?
F3 C1 F2A 113.2(12) . . ?
F2 C1 C2 113.6(9) . . ?
F3A C1 C2 112.1(8) . . ?
F1A C1 C2 113.1(10) . . ?
F1 C1 C2 114.8(9) . . ?
F3 C1 C2 108.2(10) . . ?
F2A C1 C2 110.0(6) . . ?
O1 C2 C3 128.4(3) . . ?
O1 C2 C1 113.2(3) . . ?
C3 C2 C1 118.4(3) . . ?
C2 C3 C4 122.1(3) . . ?
O2 C4 C3 128.2(3) . . ?
O2 C4 C5 113.3(3) . . ?
C3 C4 C5 118.6(3) . . ?
F4A C5 F6A 111.4(13) . . ?
F4A C5 F5 75.2(12) . . ?
F6A C5 F5 121.8(12) . . ?
F4A C5 F5A 105.8(12) . . ?
F6A C5 F5A 103.8(11) . . ?
F5 C5 F5A 31.3(13) . . ?
F4A C5 F4 128.5(11) . . ?
F6A C5 F4 20.0(12) . . ?
F5 C5 F4 112.0(12) . . ?
F5A C5 F4 87.8(11) . . ?
F4A C5 F6 33.1(13) . . ?
F6A C5 F6 82.4(11) . . ?
F5 C5 F6 103.9(12) . . ?
F5A C5 F6 130.2(9) . . ?
F4 C5 F6 101.9(10) . . ?
F4A C5 C4 110.3(9) . . ?
F6A C5 C4 114.0(8) . . ?
F5 C5 C4 116.9(9) . . ?
F5A C5 C4 111.2(9) . . ?
F4 C5 C4 110.2(7) . . ?
F6 C5 C4 110.7(8) . . ?
F5A F5 C5 77(3) . . ?
F5A F5 F4A 127(3) . . ?
C5 F5 F4A 51.0(10) . . ?
F4A F6 C5 65(2) . . ?
F4A F6 F6A 107(3) . . ?
C5 F6 F6A 46.5(8) . . ?
F6 F4A C5 82(3) . . ?
F6 F4A F5 127(4) . . ?
C5 F4A F5 53.8(10) . . ?
F5 F5A C5 72(2) . . ?
C5 F6A F6 51.1(7) . . ?
C4 O2 Cu1 124.1(2) . . ?
O4 Cu2 O4 180.0 2 . ?
O4 Cu2 O3 91.98(9) 2 2 ?
O4 Cu2 O3 88.02(9) . 2 ?
O4 Cu2 O3 88.02(9) 2 . ?
O4 Cu2 O3 91.98(9) . . ?
O3 Cu2 O3 180.0 2 . ?
O4 Cu2 N3 84.67(9) 2 2 ?
O4 Cu2 N3 95.33(9) . 2 ?
O3 Cu2 N3 86.83(9) 2 2 ?
O3 Cu2 N3 93.17(9) . 2 ?
O4 Cu2 N3 95.33(9) 2 . ?
O4 Cu2 N3 84.67(9) . . ?
O3 Cu2 N3 93.17(9) 2 . ?
O3 Cu2 N3 86.83(9) . . ?
N3 Cu2 N3 180.0 2 . ?
O4 Cu2 C9 21.20(10) 2 2 ?
O4 Cu2 C9 158.80(10) . 2 ?
O3 Cu2 C9 71.07(9) 2 2 ?
O3 Cu2 C9 108.93(9) . 2 ?
N3 Cu2 C9 80.45(9) 2 2 ?
N3 Cu2 C9 99.55(9) . 2 ?
O4 Cu2 C9 158.80(10) 2 . ?
O4 Cu2 C9 21.20(10) . . ?
O3 Cu2 C9 108.93(9) 2 . ?
O3 Cu2 C9 71.07(9) . . ?
N3 Cu2 C9 99.55(9) 2 . ?
N3 Cu2 C9 80.45(9) . . ?
C9 Cu2 C9 180.0 2 . ?
O4 Cu2 C7 71.05(10) 2 2 ?
O4 Cu2 C7 108.95(10) . 2 ?
O3 Cu2 C7 21.32(9) 2 2 ?
O3 Cu2 C7 158.68(9) . 2 ?
N3 Cu2 C7 81.17(9) 2 2 ?
N3 Cu2 C7 98.83(9) . 2 ?
C9 Cu2 C7 49.96(10) 2 2 ?
C9 Cu2 C7 130.04(10) . 2 ?
O4 Cu2 C7 108.95(10) 2 . ?
O4 Cu2 C7 71.05(10) . . ?
O3 Cu2 C7 158.68(9) 2 . ?
O3 Cu2 C7 21.32(9) . . ?
N3 Cu2 C7 98.83(9) 2 . ?
N3 Cu2 C7 81.17(9) . . ?
C9 Cu2 C7 130.04(10) 2 . ?
C9 Cu2 C7 49.96(10) . . ?
C7 Cu2 C7 180.0 2 . ?
O4 Cu2 C8 133.89(9) 2 . ?
O4 Cu2 C8 46.11(9) . . ?
O3 Cu2 C8 133.68(9) 2 . ?
O3 Cu2 C8 46.32(9) . . ?
N3 Cu2 C8 101.30(9) 2 . ?
N3 Cu2 C8 78.69(9) . . ?
C9 Cu2 C8 155.06(10) 2 . ?
C9 Cu2 C8 24.94(10) . . ?
C7 Cu2 C8 154.93(9) 2 . ?
C7 Cu2 C8 25.07(9) . . ?
O4 Cu2 C8 46.11(9) 2 2 ?
O4 Cu2 C8 133.89(9) . 2 ?
O3 Cu2 C8 46.32(9) 2 2 ?
O3 Cu2 C8 133.68(9) . 2 ?
N3 Cu2 C8 78.70(9) 2 2 ?
N3 Cu2 C8 101.30(9) . 2 ?
C9 Cu2 C8 24.94(10) 2 2 ?
C9 Cu2 C8 155.06(10) . 2 ?
C7 Cu2 C8 25.07(9) 2 2 ?
C7 Cu2 C8 154.93(9) . 2 ?
C8 Cu2 C8 180.0 . 2 ?
C7 O3 Cu2 123.5(2) . . ?
F9 C6 F7 107.8(4) . . ?
F9 C6 F8 104.7(4) . . ?
F7 C6 F8 107.5(3) . . ?
F9 C6 C7 112.5(3) . . ?
F7 C6 C7 113.5(3) . . ?
F8 C6 C7 110.4(3) . . ?
O3 C7 C8 128.1(3) . . ?
O3 C7 C6 114.2(3) . . ?
C8 C7 C6 117.7(3) . . ?
O3 C7 Cu2 35.14(15) . . ?
C8 C7 Cu2 93.2(2) . . ?
C6 C7 Cu2 149.0(2) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 Cu2 60.80(18) . . ?
C7 C8 Cu2 61.74(19) . . ?
O4 C9 C8 128.1(3) . . ?
O4 C9 C10 112.6(3) . . ?
C8 C9 C10 119.4(3) . . ?
O4 C9 Cu2 33.88(14) . . ?
C8 C9 Cu2 94.3(2) . . ?
C10 C9 Cu2 146.2(2) . . ?
F12A C10 F10A 106(2) . . ?
F12A C10 F11 12(3) . . ?
F10A C10 F11 96(2) . . ?
F12A C10 F11A 110(2) . . ?
F10A C10 F11A 105.0(15) . . ?
F11 C10 F11A 120(2) . . ?
F12A C10 F10 94(2) . . ?
F10A C10 F10 111.8(13) . . ?
F11 C10 F10 104(2) . . ?
F11A C10 F10 16(3) . . ?
F12A C10 F12 118(2) . . ?
F10A C10 F12 13(3) . . ?
F11 C10 F12 108(2) . . ?
F11A C10 F12 98.5(16) . . ?
F10 C10 F12 108.2(14) . . ?
F12A C10 C9 110.6(17) . . ?
F10A C10 C9 117.2(10) . . ?
F11 C10 C9 111.2(17) . . ?
F11A C10 C9 108.0(12) . . ?
F10 C10 C9 114.8(10) . . ?
F12 C10 C9 110.4(10) . . ?
C9 O4 Cu2 124.9(2) . . ?
N1 O01 Cu1 124.32(19) . . ?
O01 N1 C03 124.8(3) . . ?
O01 N1 C01 122.1(3) . . ?
C03 N1 C01 112.0(3) . . ?
N1 C01 C011 110.9(3) . . ?
N1 C01 C012 105.3(3) . . ?
C011 C01 C012 110.7(3) . . ?
N1 C01 C02 100.2(3) . . ?
C011 C01 C02 115.3(3) . . ?
C012 C01 C02 113.5(3) . . ?
N2 C02 C022 109.1(3) . . ?
N2 C02 C021 106.1(3) . . ?
C022 C02 C021 110.4(3) . . ?
N2 C02 C01 100.6(3) . . ?
C022 C02 C01 115.5(3) . . ?
C021 C02 C01 114.2(3) . . ?
O02 N2 C03 125.1(3) . . ?
O02 N2 C02 122.7(3) . . ?
C03 N2 C02 111.5(3) . . ?
N1 C03 N2 108.2(3) . . ?
N1 C03 C04 126.3(3) . . ?
N2 C03 C04 125.5(3) . . ?
C06 C04 C05 104.3(3) . . ?
C06 C04 C03 126.8(3) . . ?
C05 C04 C03 128.9(3) . . ?
N3 C05 C04 111.7(3) . . ?
C05 N3 N4 104.6(3) . . ?
C05 N3 Cu2 123.1(2) . . ?
N4 N3 Cu2 131.99(19) . . ?
C06 N4 N3 112.3(3) . . ?
C06 N4 C041 127.1(3) . . ?
N3 N4 C041 120.6(3) . . ?
C042 C041 N4 114.6(3) . . ?
C041 C042 C043 111.5(5) . . ?
C044 C043 C042 109.7(9) . . ?
N4 C06 C04 107.2(3) . . ?
C3A C2A C1A 130.0(11) . . ?
C2A C3A C3A 125.6(12) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.974(2) 2_666 ?
Cu1 O1 1.974(2) . ?
Cu1 O2 2.022(2) 2_666 ?
Cu1 O2 2.022(2) . ?
Cu1 O01 2.248(2) . ?
Cu1 O01 2.248(2) 2_666 ?
O1 C2 1.253(4) . ?
C1 F2 1.138(17) . ?
C1 F3A 1.263(15) . ?
C1 F1A 1.278(16) . ?
C1 F1 1.336(18) . ?
C1 F3 1.39(2) . ?
C1 F2A 1.416(14) . ?
C1 C2 1.526(5) . ?
C2 C3 1.378(5) . ?
C3 C4 1.382(5) . ?
C4 O2 1.251(4) . ?
C4 C5 1.520(5) . ?
C5 F4A 1.236(19) . ?
C5 F6A 1.257(12) . ?
C5 F5 1.284(18) . ?
C5 F5A 1.318(16) . ?
C5 F4 1.336(13) . ?
C5 F6 1.348(17) . ?
F5 F5A 0.70(3) . ?
F5 F4A 1.54(3) . ?
F6 F4A 0.74(3) . ?
F6 F6A 1.72(3) . ?
Cu2 O4 1.938(2) 2 ?
Cu2 O4 1.938(2) . ?
Cu2 O3 1.984(2) 2 ?
Cu2 O3 1.984(2) . ?
Cu2 N3 2.461(3) 2 ?
Cu2 N3 2.461(3) . ?
Cu2 C9 2.851(3) 2 ?
Cu2 C9 2.851(3) . ?
Cu2 C7 2.873(3) 2 ?
Cu2 C7 2.873(3) . ?
Cu2 C8 3.257(3) . ?
Cu2 C8 3.257(3) 2 ?
O3 C7 1.254(4) . ?
C6 F9 1.302(5) . ?
C6 F7 1.310(4) . ?
C6 F8 1.318(5) . ?
C6 C7 1.524(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.377(5) . ?
C9 O4 1.257(4) . ?
C9 C10 1.518(5) . ?
C10 F12A 1.32(3) . ?
C10 F10A 1.313(16) . ?
C10 F11 1.30(3) . ?
C10 F11A 1.32(2) . ?
C10 F10 1.34(2) . ?
C10 F12 1.346(19) . ?
O01 N1 1.296(4) . ?
N1 C03 1.338(4) . ?
N1 C01 1.500(4) . ?
C01 C011 1.517(5) . ?
C01 C012 1.530(5) . ?
C01 C02 1.545(5) . ?
C02 N2 1.501(4) . ?
C02 C022 1.520(5) . ?
C02 C021 1.519(5) . ?
N2 O02 1.270(4) . ?
N2 C03 1.359(4) . ?
C03 C04 1.434(4) . ?
C04 C06 1.390(5) . ?
C04 C05 1.398(5) . ?
C05 N3 1.326(4) . ?
N3 N4 1.364(4) . ?
N4 C06 1.326(4) . ?
N4 C041 1.467(4) . ?
C041 C042 1.434(7) . ?
C042 C043 1.580(8) . ?
C043 C044 1.348(10) . ?
C1A C2A 1.441(11) . ?
C2A C3A 1.324(10) . ?
C3A C3A 1.460(13) 2_665 ?
