#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306220.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_4306220
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            'C26 H30 Cu F12 N4 O6.5'
_chemical_formula_weight         794.08
_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)) diethyl ester 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                104.231(9)
_cell_angle_beta                 104.219(9)
_cell_angle_gamma                112.561(9)
_cell_formula_units_Z            2
_cell_length_a                   12.144(7)
_cell_length_b                   12.321(7)
_cell_length_c                   13.924(8)
_cell_measurement_temperature    240(2)
_cell_volume                     1725.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12778
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.745
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          1.339
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                4969
_reflns_number_total             7017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_20.cif
_cod_data_source_block           est240
_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_original_formula_sum        'C26 H30 Cu F12 N4 O6.50'
_cod_database_code               4306220
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 0.0000 1.0000 0.5000 0.05334(19) Uani 1 2 d S . .
O1 O -0.0974(2) 0.8735(2) 0.35489(18) 0.0561(6) Uani 1 1 d . . .
C1 C -0.2568(5) 0.6928(5) 0.2073(4) 0.0845(13) Uani 1 1 d . . .
F1 F -0.2202(12) 0.7570(11) 0.1489(7) 0.117(5) Uani 0.50 1 d P . .
F2 F -0.2068(17) 0.6105(14) 0.1941(15) 0.109(6) Uani 0.50 1 d P . .
F3 F -0.3775(8) 0.6214(15) 0.1685(10) 0.108(4) Uani 0.50 1 d P . .
F1A F -0.292(2) 0.7573(19) 0.1570(12) 0.248(10) Uani 0.50 1 d P . .
F2A F -0.1884(16) 0.656(2) 0.1731(15) 0.163(10) Uani 0.50 1 d P . .
F3A F -0.3658(14) 0.5917(16) 0.1774(13) 0.181(8) Uani 0.50 1 d P . .
C2 C -0.1988(3) 0.7727(3) 0.3276(3) 0.0574(9) Uani 1 1 d . . .
C3 C -0.2600(4) 0.7262(3) 0.3910(3) 0.0709(11) Uani 1 1 d . . .
H3A H -0.3353 0.6474 0.3590 0.085 Uiso 1 1 calc R . .
C4 C -0.2139(4) 0.7919(3) 0.4995(3) 0.0621(9) Uani 1 1 d . . .
C5 C -0.2872(6) 0.7329(6) 0.5642(5) 0.0903(14) Uani 1 1 d . . .
F4 F -0.4202(8) 0.6593(13) 0.4982(10) 0.129(4) Uani 0.50 1 d P . .
F5 F -0.286(2) 0.8145(16) 0.6355(15) 0.173(10) Uani 0.50 1 d P . .
F6 F -0.254(2) 0.6537(17) 0.5833(17) 0.161(7) Uani 0.50 1 d P . .
F4A F -0.3345(18) 0.7987(16) 0.6096(16) 0.143(8) Uani 0.50 1 d P . .
F5A F -0.3626(16) 0.6226(9) 0.5293(12) 0.156(6) Uani 0.50 1 d P . .
F6A F -0.1975(11) 0.7562(18) 0.6642(11) 0.164(5) Uani 0.50 1 d P . .
O2 O -0.1151(2) 0.8977(2) 0.55532(19) 0.0591(6) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.0000 0.04529(17) Uani 1 2 d S . .
O3 O 0.1526(2) 0.61149(19) -0.02254(16) 0.0488(5) Uani 1 1 d . . .
C6 C 0.3684(4) 0.7196(4) -0.0065(3) 0.0645(9) Uani 1 1 d . . .
F7 F 0.4045(15) 0.6677(15) -0.0757(11) 0.098(4) Uani 0.50 1 d P . .
F8 F 0.3299(14) 0.7865(13) -0.0532(12) 0.113(5) Uani 0.50 1 d P . .
F9 F 0.4409(17) 0.8165(12) 0.0825(12) 0.111(5) Uani 0.50 1 d P . .
F7A F 0.4466(16) 0.6738(18) -0.0313(14) 0.131(7) Uani 0.50 1 d P . .
F8A F 0.3237(12) 0.7562(14) -0.0778(10) 0.123(6) Uani 0.50 1 d P . .
F9A F 0.4682(17) 0.8026(15) 0.0756(10) 0.144(8) Uani 0.50 1 d P . .
C7 C 0.2622(3) 0.6218(3) 0.0147(2) 0.0485(7) Uani 1 1 d . . .
C8 C 0.2989(3) 0.5555(3) 0.0727(3) 0.0594(9) Uani 1 1 d . . .
H8A H 0.3860 0.5741 0.0974 0.071 Uiso 1 1 calc R . .
C9 C 0.2135(3) 0.4642(3) 0.0952(2) 0.0503(8) Uani 1 1 d . . .
C10 C 0.2661(5) 0.3992(5) 0.1603(4) 0.0804(12) Uani 1 1 d . . .
F10 F 0.1913(15) 0.2787(10) 0.1204(14) 0.108(5) Uani 0.50 1 d P . .
F11 F 0.355(2) 0.4653(11) 0.2450(16) 0.174(7) Uani 0.50 1 d P . .
F12 F 0.289(5) 0.323(4) 0.103(2) 0.308(14) Uani 0.50 1 d P . .
F10A F 0.1825(17) 0.314(3) 0.174(3) 0.213(13) Uani 0.50 1 d P . .
F11A F 0.264(2) 0.4421(19) 0.2572(9) 0.132(5) Uani 0.50 1 d P . .
F12A F 0.3781(8) 0.4128(16) 0.1614(17) 0.136(6) Uani 0.50 1 d P . .
O4 O 0.0953(2) 0.42776(19) 0.07182(16) 0.0491(5) Uani 1 1 d . . .
O01 O 0.1644(2) 0.9311(2) 0.54630(17) 0.0559(6) Uani 1 1 d . . .
N1 N 0.1751(2) 0.8313(2) 0.5497(2) 0.0472(6) Uani 1 1 d . . .
C01 C 0.1976(3) 0.8051(3) 0.6503(3) 0.0557(8) Uani 1 1 d . . .
C02 C 0.3069(4) 0.9268(4) 0.7433(3) 0.0838(13) Uani 1 1 d . . .
H02A H 0.2785 0.9905 0.7576 0.126 Uiso 1 1 calc R . .
H02B H 0.3815 0.9585 0.7242 0.126 Uiso 1 1 calc R . .
H02C H 0.3298 0.9080 0.8068 0.126 Uiso 1 1 calc R . .
C03 C 0.0705(4) 0.7670(4) 0.6689(3) 0.0748(11) Uani 1 1 d . . .
H03A H 0.0563 0.8403 0.6878 0.112 Uiso 1 1 calc R . .
H03B H 0.0753 0.7359 0.7265 0.112 Uiso 1 1 calc R . .
H03C H -0.0003 0.7007 0.6039 0.112 Uiso 1 1 calc R . .
C04 C 0.2309(3) 0.6933(3) 0.6186(2) 0.0541(8) Uani 1 1 d . . .
C05 C 0.3746(4) 0.7349(4) 0.6524(3) 0.0859(13) Uani 1 1 d . . .
H05A H 0.3871 0.6609 0.6302 0.129 Uiso 1 1 calc R . .
H05B H 0.4164 0.7780 0.7297 0.129 Uiso 1 1 calc R . .
H05C H 0.4117 0.7922 0.6189 0.129 Uiso 1 1 calc R . .
C06 C 0.1637(4) 0.5818(3) 0.6498(3) 0.0708(10) Uani 1 1 d . . .
H06A H 0.1899 0.5177 0.6275 0.106 Uiso 1 1 calc R . .
H06B H 0.0710 0.5452 0.6147 0.106 Uiso 1 1 calc R . .
H06C H 0.1876 0.6118 0.7268 0.106 Uiso 1 1 calc R . .
N2 N 0.1788(2) 0.6506(2) 0.4994(2) 0.0498(6) Uani 1 1 d . . .
O02 O 0.1702(2) 0.5482(2) 0.43906(19) 0.0650(6) Uani 1 1 d . . .
C07 C 0.1583(3) 0.7377(3) 0.4661(2) 0.0425(7) Uani 1 1 d . . .
C08 C 0.1264(3) 0.7312(3) 0.3574(2) 0.0416(7) Uani 1 1 d . . .
C09 C 0.0936(3) 0.6295(3) 0.2641(2) 0.0465(7) Uani 1 1 d . . .
H09A H 0.0865 0.5504 0.2626 0.056 Uiso 1 1 calc R . .
N3 N 0.0738(3) 0.6594(2) 0.1784(2) 0.0491(6) Uani 1 1 d . . .
N4 N 0.0939(2) 0.7813(2) 0.2162(2) 0.0480(6) Uani 1 1 d . . .
C041 C 0.0828(4) 0.8492(3) 0.1446(3) 0.0613(9) Uani 1 1 d . . .
H04A H 0.0493 0.9065 0.1705 0.074 Uiso 1 1 calc R . .
H04B H 0.0203 0.7875 0.0730 0.074 Uiso 1 1 calc R . .
C042 C 0.2087(4) 0.9256(4) 0.1362(3) 0.0750(11) Uani 1 1 d . . .
H04C H 0.2457 0.8699 0.1152 0.090 Uiso 1 1 calc R . .
H04D H 0.2694 0.9921 0.2065 0.090 Uiso 1 1 calc R . .
C043 C 0.1905(6) 0.9873(5) 0.0536(5) 0.1137(18) Uani 1 1 d . . .
H04E H 0.1320 0.9204 -0.0171 0.136 Uiso 1 1 calc R . .
H04F H 0.1505 1.0404 0.0733 0.136 Uiso 1 1 calc R . .
C044 C 0.3121(7) 1.0649(6) 0.0474(6) 0.148(3) Uani 1 1 d . . .
H04G H 0.2963 1.1016 -0.0053 0.221 Uiso 1 1 calc R . .
H04H H 0.3513 1.0124 0.0265 0.221 Uiso 1 1 calc R . .
H04I H 0.3697 1.1323 0.1168 0.221 Uiso 1 1 calc R . .
C010 C 0.1248(3) 0.8264(3) 0.3215(2) 0.0465(7) Uani 1 1 d . . .
H01A H 0.1425 0.9079 0.3639 0.056 Uiso 1 1 calc R . .
O1S O 0.4645(10) 0.9438(13) 0.5027(9) 0.148(4) Uani 0.50 1 d PD . .
C11S C 0.507(5) 1.0751(19) 0.534(3) 0.70(10) Uani 0.50 1 d PD . .
C12S C 0.534(2) 1.1639(15) 0.6464(16) 0.129(6) Uani 0.50 1 d PD . .
C21S C 0.506(3) 0.915(2) 0.419(2) 0.207(13) Uani 0.50 1 d PD . .
C22S C 0.453(2) 0.779(2) 0.394(3) 0.236(13) Uani 0.50 1 d PD . .
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 179.996(1) 2_576 . ?
O1 Cu1 O2 87.77(11) 2_576 . ?
O1 Cu1 O2 92.24(11) . . ?
O1 Cu1 O2 92.23(11) 2_576 2_576 ?
O1 Cu1 O2 87.76(11) . 2_576 ?
O2 Cu1 O2 179.998(2) . 2_576 ?
O1 Cu1 O01 83.67(9) 2_576 . ?
O1 Cu1 O01 96.33(9) . . ?
O2 Cu1 O01 96.10(10) . . ?
O2 Cu1 O01 83.90(10) 2_576 . ?
C2 O1 Cu1 124.4(2) . . ?
F2A C1 F3 119.3(11) . . ?
F2A C1 F3A 105.6(12) . . ?
F3 C1 F3A 21.2(13) . . ?
F2A C1 F1A 112.2(13) . . ?
F3 C1 F1A 81.3(12) . . ?
F3A C1 F1A 101.7(13) . . ?
F2A C1 F1 74.1(11) . . ?
F3 C1 F1 112.0(10) . . ?
F3A C1 F1 126.5(11) . . ?
F1A C1 F1 40.6(10) . . ?
F2A C1 F2 29.8(15) . . ?
F3 C1 F2 104.2(11) . . ?
F3A C1 F2 85.0(12) . . ?
F1A C1 F2 139.0(12) . . ?
F1 C1 F2 103.6(10) . . ?
F2A C1 C2 115.5(9) . . ?
F3 C1 C2 115.0(7) . . ?
F3A C1 C2 113.4(9) . . ?
F1A C1 C2 107.7(8) . . ?
F1 C1 C2 114.2(6) . . ?
F2 C1 C2 106.3(9) . . ?
F1A F1 C1 69.3(14) . . ?
F1A F1 F2A 116.9(19) . . ?
C1 F1 F2A 50.6(8) . . ?
F2A F2 C1 64(2) . . ?
C1 F3 F1A 50.2(8) . . ?
F1 F1A C1 70.1(15) . . ?
F1 F1A F3 108(2) . . ?
C1 F1A F3 48.5(8) . . ?
F2 F2A C1 87(3) . . ?
F2 F2A F1 141(3) . . ?
C1 F2A F1 55.3(8) . . ?
O1 C2 C3 128.7(3) . . ?
O1 C2 C1 113.0(3) . . ?
C3 C2 C1 118.3(4) . . ?
C4 C3 C2 121.8(3) . . ?
O2 C4 C3 127.7(3) . . ?
O2 C4 C5 113.8(4) . . ?
C3 C4 C5 118.5(4) . . ?
F5A C5 F5 124.6(10) . . ?
F5A C5 F6 58.7(8) . . ?
F5 C5 F6 121.0(14) . . ?
F5A C5 F4A 109.5(11) . . ?
F5 C5 F4A 24.7(17) . . ?
F6 C5 F4A 134.0(10) . . ?
F5A C5 F4 45.7(8) . . ?
F5 C5 F4 102.7(12) . . ?
F6 C5 F4 104.4(11) . . ?
F4A C5 F4 78.7(11) . . ?
F5A C5 F6A 105.5(10) . . ?
F5 C5 F6A 70.3(13) . . ?
F6 C5 F6A 55.8(8) . . ?
F4A C5 F6A 92.6(12) . . ?
F4 C5 F6A 141.0(7) . . ?
F5A C5 C4 121.5(7) . . ?
F5 C5 C4 110.8(9) . . ?
F6 C5 C4 108.3(6) . . ?
F4A C5 C4 114.1(8) . . ?
F4 C5 C4 108.8(6) . . ?
F6A C5 C4 109.4(6) . . ?
F5A F4 C5 55.6(8) . . ?
F5A F4 F4A 91.4(13) . . ?
C5 F4 F4A 47.4(7) . . ?
F4A F5 C5 85(3) . . ?
F4A F5 F6A 138(4) . . ?
C5 F5 F6A 61.2(11) . . ?
F5A F6 C5 58.2(7) . . ?
F5A F6 F6A 116.0(14) . . ?
C5 F6 F6A 69.0(9) . . ?
F5 F4A C5 70(3) . . ?
F5 F4A F4 122(4) . . ?
C5 F4A F4 53.9(8) . . ?
F4 F5A C5 78.8(11) . . ?
F4 F5A F6 141.8(14) . . ?
C5 F5A F6 63.1(8) . . ?
F6 F6A C5 55.1(7) . . ?
F6 F6A F5 100.2(12) . . ?
C5 F6A F5 48.5(7) . . ?
C4 O2 Cu1 125.0(2) . . ?
O4 Cu2 O4 180.0 . 2_565 ?
O4 Cu2 O3 87.93(10) . 2_565 ?
O4 Cu2 O3 92.07(10) 2_565 2_565 ?
O4 Cu2 O3 92.07(10) . . ?
O4 Cu2 O3 87.92(10) 2_565 . ?
O3 Cu2 O3 180.00(11) 2_565 . ?
O4 Cu2 N3 85.89(9) . . ?
O4 Cu2 N3 94.11(9) 2_565 . ?
O3 Cu2 N3 89.55(9) 2_565 . ?
O3 Cu2 N3 90.45(9) . . ?
O4 Cu2 N3 94.11(9) . 2_565 ?
O4 Cu2 N3 85.89(9) 2_565 2_565 ?
O3 Cu2 N3 90.45(9) 2_565 2_565 ?
O3 Cu2 N3 89.55(9) . 2_565 ?
N3 Cu2 N3 180.0 . 2_565 ?
C7 O3 Cu2 124.0(2) . . ?
F9A C6 F8A 117.9(10) . . ?
F9A C6 F7 108.3(12) . . ?
F8A C6 F7 84.8(10) . . ?
F9A C6 F9 20.1(16) . . ?
F8A C6 F9 109.2(10) . . ?
F7 C6 F9 127.2(11) . . ?
F9A C6 F8 104.2(11) . . ?
F8A C6 F8 18.0(11) . . ?
F7 C6 F8 100.5(9) . . ?
F9 C6 F8 92.6(11) . . ?
F9A C6 F7A 84.9(12) . . ?
F8A C6 F7A 111.3(10) . . ?
F7 C6 F7A 29.1(10) . . ?
F9 C6 F7A 105.0(12) . . ?
F8 C6 F7A 124.1(9) . . ?
F9A C6 C7 115.8(8) . . ?
F8A C6 C7 113.0(6) . . ?
F7 C6 C7 112.8(8) . . ?
F9 C6 C7 107.6(8) . . ?
F8 C6 C7 113.8(7) . . ?
F7A C6 C7 110.5(8) . . ?
F7A F7 C6 81(3) . . ?
F7A F7 F8A 124(3) . . ?
C6 F7 F8A 47.4(6) . . ?
F7 F7A C6 70(2) . . ?
F7 F7A F9A 108(3) . . ?
C6 F7A F9A 45.7(8) . . ?
C6 F8A F7 47.8(7) . . ?
C6 F9A F7A 49.4(8) . . ?
O3 C7 C8 127.6(3) . . ?
O3 C7 C6 115.4(3) . . ?
C8 C7 C6 116.9(3) . . ?
C9 C8 C7 122.7(3) . . ?
O4 C9 C8 128.4(3) . . ?
O4 C9 C10 113.9(3) . . ?
C8 C9 C10 117.6(3) . . ?
F11 C10 F12 111.3(15) . . ?
F11 C10 F10A 107.9(12) . . ?
F12 C10 F10A 92.9(13) . . ?
F11 C10 F10 130.0(8) . . ?
F12 C10 F10 57(2) . . ?
F10A C10 F10 38.0(17) . . ?
F11 C10 F12A 64.1(12) . . ?
F12 C10 F12A 53(2) . . ?
F10A C10 F12A 128.3(11) . . ?
F10 C10 F12A 105.3(10) . . ?
F11 C10 F11A 50.9(10) . . ?
F12 C10 F11A 143.4(9) . . ?
F10A C10 F11A 69.2(14) . . ?
F10 C10 F11A 106.3(11) . . ?
F12A C10 F11A 113.8(9) . . ?
F11 C10 C9 118.1(6) . . ?
F12 C10 C9 109.6(9) . . ?
F10A C10 C9 114.3(8) . . ?
F10 C10 C9 110.9(7) . . ?
F12A C10 C9 113.4(6) . . ?
F11A C10 C9 106.9(5) . . ?
F10A F10 F12 123(3) . . ?
F10A F10 C10 68.6(18) . . ?
F12 F10 C10 59.3(14) . . ?
F11A F11 C10 70.5(9) . . ?
F11A F11 F12A 130.2(14) . . ?
C10 F11 F12A 61.4(10) . . ?
F12A F12 F10 123(2) . . ?
F12A F12 C10 66.7(17) . . ?
F10 F12 C10 63.3(13) . . ?
F10 F10A C10 73(2) . . ?
F10 F10A F11A 130(3) . . ?
C10 F10A F11A 58.1(11) . . ?
F11 F11A C10 58.6(8) . . ?
F11 F11A F10A 100.4(13) . . ?
C10 F11A F10A 52.7(9) . . ?
F12 F12A C10 60.8(12) . . ?
F12 F12A F11 109.9(16) . . ?
C10 F12A F11 54.5(6) . . ?
C9 O4 Cu2 124.8(2) . . ?
N1 O01 Cu1 140.99(18) . . ?
O01 N1 C07 125.4(3) . . ?
O01 N1 C01 121.8(2) . . ?
C07 N1 C01 112.6(2) . . ?
N1 C01 C02 108.8(3) . . ?
N1 C01 C03 106.3(3) . . ?
C02 C01 C03 110.6(3) . . ?
N1 C01 C04 101.2(2) . . ?
C02 C01 C04 114.8(3) . . ?
C03 C01 C04 114.2(3) . . ?
N2 C04 C05 105.9(3) . . ?
N2 C04 C06 109.1(3) . . ?
C05 C04 C06 110.8(3) . . ?
N2 C04 C01 100.5(2) . . ?
C05 C04 C01 114.5(3) . . ?
C06 C04 C01 115.0(3) . . ?
O02 N2 C07 125.4(3) . . ?
O02 N2 C04 121.5(3) . . ?
C07 N2 C04 112.7(3) . . ?
N1 C07 N2 109.3(3) . . ?
N1 C07 C08 125.6(3) . . ?
N2 C07 C08 125.1(3) . . ?
C010 C08 C09 104.1(3) . . ?
C010 C08 C07 127.4(3) . . ?
C09 C08 C07 128.4(3) . . ?
N3 C09 C08 111.5(3) . . ?
C09 N3 N4 104.9(2) . . ?
C09 N3 Cu2 120.4(2) . . ?
N4 N3 Cu2 134.51(18) . . ?
C010 N4 N3 112.0(2) . . ?
C010 N4 C041 126.7(3) . . ?
N3 N4 C041 121.3(2) . . ?
N4 C041 C042 113.5(3) . . ?
C041 C042 C043 111.7(4) . . ?
C044 C043 C042 112.2(5) . . ?
N4 C010 C08 107.5(3) . . ?
C11S O1S C11S 109(3) 2_676 . ?
C11S O1S O1S 78.7(18) 2_676 2_676 ?
C11S O1S O1S 30.5(16) . 2_676 ?
C11S O1S C21S 11(5) 2_676 . ?
C11S O1S C21S 103.9(17) . . ?
O1S O1S C21S 73.9(13) 2_676 . ?
C11S O1S C21S 132(2) 2_676 2_676 ?
C11S O1S C21S 24.9(12) . 2_676 ?
O1S O1S C21S 54.4(10) 2_676 2_676 ?
C21S O1S C21S 128.3(10) . 2_676 ?
O1S C11S C21S 157(10) 2_676 2_676 ?
O1S C11S O1S 71(3) 2_676 . ?
C21S C11S O1S 98(3) 2_676 . ?
O1S C11S C12S 145(6) 2_676 . ?
C21S C11S C12S 30(2) 2_676 . ?
O1S C11S C12S 124(2) . . ?
O1S C11S C11S 48(2) 2_676 2_676 ?
C21S C11S C11S 119(4) 2_676 2_676 ?
O1S C11S C11S 22.7(7) . 2_676 ?
C12S C11S C11S 141(5) . 2_676 ?
O1S C11S C22S 126(3) 2_676 2_676 ?
C21S C11S C22S 63(2) 2_676 2_676 ?
O1S C11S C22S 161(2) . 2_676 ?
C12S C11S C22S 36.5(13) . 2_676 ?
C11S C11S C22S 169(6) 2_676 2_676 ?
C22S C12S C21S 94(3) 2_676 2_676 ?
C22S C12S C11S 77(3) 2_676 . ?
C21S C12S C11S 20.5(14) 2_676 . ?
C11S C21S C12S 130(3) 2_676 2_676 ?
C11S C21S O1S 12(6) 2_676 . ?
C12S C21S O1S 130(2) 2_676 . ?
C11S C21S C22S 92(3) 2_676 . ?
C12S C21S C22S 43.2(17) 2_676 . ?
O1S C21S C22S 97(2) . . ?
C11S C21S O1S 57(3) 2_676 2_676 ?
C12S C21S O1S 158(3) 2_676 2_676 ?
O1S C21S O1S 51.7(10) . 2_676 ?
C22S C21S O1S 149(2) . 2_676 ?
C12S C22S C21S 43.0(16) 2_676 . ?
C12S C22S C11S 66.7(19) 2_676 2_676 ?
C21S C22S C11S 25.5(12) . 2_676 ?
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 1.943(2) 2_576 ?
Cu1 O1 1.943(2) . ?
Cu1 O2 1.947(2) . ?
Cu1 O2 1.947(2) 2_576 ?
Cu1 O01 2.462(2) . ?
O1 C2 1.252(4) . ?
C1 F2A 1.227(16) . ?
C1 F3 1.266(11) . ?
C1 F3A 1.298(16) . ?
C1 F1A 1.299(16) . ?
C1 F1 1.306(11) . ?
C1 F2 1.366(15) . ?
C1 C2 1.533(6) . ?
F1 F1A 0.90(2) . ?
F1 F2A 1.53(2) . ?
F2 F2A 0.68(3) . ?
F3 F1A 1.67(3) . ?
C2 C3 1.380(5) . ?
C3 C4 1.373(5) . ?
C4 O2 1.260(4) . ?
C4 C5 1.533(5) . ?
C5 F5A 1.193(10) . ?
C5 F5 1.218(16) . ?
C5 F6 1.251(10) . ?
C5 F4A 1.293(16) . ?
C5 F4 1.419(11) . ?
C5 F6A 1.423(12) . ?
F4 F5A 1.035(16) . ?
F4 F4A 1.72(2) . ?
F5 F4A 0.54(4) . ?
F5 F6A 1.53(2) . ?
F6 F5A 1.199(16) . ?
F6 F6A 1.261(15) . ?
Cu2 O4 1.947(2) . ?
Cu2 O4 1.947(2) 2_565 ?
Cu2 O3 1.991(2) 2_565 ?
Cu2 O3 1.991(2) . ?
Cu2 N3 2.446(3) . ?
Cu2 N3 2.447(3) 2_565 ?
O3 C7 1.248(4) . ?
C6 F9A 1.271(14) . ?
C6 F8A 1.275(11) . ?
C6 F7 1.284(14) . ?
C6 F9 1.291(13) . ?
C6 F8 1.316(12) . ?
C6 F7A 1.347(16) . ?
C6 C7 1.540(5) . ?
F7 F7A 0.66(2) . ?
F7 F8A 1.73(2) . ?
F7A F9A 1.77(2) . ?
C7 C8 1.395(4) . ?
C8 C9 1.370(5) . ?
C9 O4 1.253(4) . ?
C9 C10 1.528(5) . ?
C10 F11 1.205(10) . ?
C10 F12 1.236(16) . ?
C10 F10A 1.248(17) . ?
C10 F10 1.285(14) . ?
C10 F12A 1.301(10) . ?
C10 F11A 1.331(10) . ?
F10 F10A 0.82(4) . ?
F10 F12 1.21(4) . ?
F11 F11A 1.097(18) . ?
F11 F12A 1.33(2) . ?
F12 F12A 1.13(4) . ?
F10A F11A 1.47(3) . ?
O01 N1 1.296(3) . ?
N1 C07 1.329(4) . ?
N1 C01 1.498(4) . ?
C01 C02 1.536(5) . ?
C01 C03 1.539(5) . ?
C01 C04 1.572(5) . ?
C04 N2 1.494(4) . ?
C04 C05 1.523(5) . ?
C04 C06 1.532(5) . ?
N2 O02 1.282(3) . ?
N2 C07 1.349(4) . ?
C07 C08 1.442(4) . ?
C08 C010 1.387(4) . ?
C08 C09 1.407(4) . ?
C09 N3 1.326(4) . ?
N3 N4 1.364(3) . ?
N4 C010 1.330(4) . ?
N4 C041 1.463(4) . ?
C041 C042 1.508(5) . ?
C042 C043 1.545(6) . ?
C043 C044 1.456(7) . ?
O1S C11S 0.73(4) 2_676 ?
O1S C11S 1.406(19) . ?
O1S O1S 1.35(2) 2_676 ?
O1S C21S 1.403(18) . ?
O1S C21S 1.66(3) 2_676 ?
C11S O1S 0.73(4) 2_676 ?
C11S C21S 0.70(3) 2_676 ?
C11S C12S 1.54(2) . ?
C11S C11S 1.78(6) 2_676 ?
C11S C22S 1.64(4) 2_676 ?
C12S C22S 1.00(3) 2_676 ?
C12S C21S 1.00(2) 2_676 ?
C21S C11S 0.70(3) 2_676 ?
C21S C12S 1.00(2) 2_676 ?
C21S C22S 1.457(18) . ?
C21S O1S 1.66(3) 2_676 ?
C22S C12S 1.00(3) 2_676 ?
C22S C11S 1.64(4) 2_676 ?
