#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306222.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_4306222
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            'C27.5 H33 Cu F12 N4 O6'
_chemical_formula_weight         807.12
_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)) heptane 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                98.780(7)
_cell_angle_beta                 113.062(6)
_cell_angle_gamma                96.112(7)
_cell_formula_units_Z            2
_cell_length_a                   10.782(4)
_cell_length_b                   13.282(5)
_cell_length_c                   13.332(5)
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.55
_cell_volume                     1706.8(11)
_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_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7188
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.355
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0711P)²+2.0380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                4318
_reflns_number_total             4815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_22.cif
_cod_data_source_block           hep136
_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_cell_volume        1706.8(12)
_cod_original_formula_sum        'C27.50 H33 Cu F12 N4 O6'
_cod_database_code               4306222
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 0.02602(15) Uani 1 2 d S . .
O1 O 0.3635(2) 0.37538(17) 0.47063(18) 0.0358(5) Uani 1 1 d . . .
C1 C 0.1999(4) 0.2573(3) 0.4833(3) 0.0409(8) Uani 1 1 d . . .
F1 F 0.1039(3) 0.24721(17) 0.5207(2) 0.0715(7) Uani 1 1 d . . .
F2 F 0.1434(9) 0.2096(7) 0.3641(6) 0.0485(19) Uani 0.50 1 d P . .
F3 F 0.2807(13) 0.2044(9) 0.5300(12) 0.093(5) Uani 0.50 1 d P . .
F2A F 0.1450(12) 0.2203(8) 0.3898(7) 0.072(3) Uani 0.50 1 d P . .
F3A F 0.2975(12) 0.1951(9) 0.5346(8) 0.056(2) Uani 0.50 1 d P . .
C2 C 0.2729(3) 0.3680(3) 0.5063(3) 0.0335(8) Uani 1 1 d . . .
C3 C 0.2332(4) 0.4453(3) 0.5608(3) 0.0401(9) Uani 1 1 d . . .
H3A H 0.176(4) 0.431(3) 0.574(3) 0.038(11) Uiso 1 1 d . . .
C4 C 0.2917(3) 0.5482(3) 0.5845(3) 0.0362(8) Uani 1 1 d . . .
C5 C 0.2439(4) 0.6274(3) 0.6491(4) 0.0559(11) Uani 1 1 d . . .
F4 F 0.2116(11) 0.7018(8) 0.5983(9) 0.100(4) Uani 0.50 1 d P . .
F5 F 0.1574(10) 0.5930(6) 0.6813(9) 0.107(3) Uani 0.50 1 d P . .
F6 F 0.3570(7) 0.6790(7) 0.7436(7) 0.096(3) Uani 0.50 1 d P . .
F4A F 0.2996(13) 0.6338(8) 0.7514(6) 0.134(4) Uani 0.50 1 d P . .
F5A F 0.1056(9) 0.5986(7) 0.6187(8) 0.097(3) Uani 0.50 1 d P . .
F6A F 0.2420(12) 0.7144(7) 0.6204(12) 0.106(5) Uani 0.50 1 d P . .
O2 O 0.3833(2) 0.58686(17) 0.55982(18) 0.0398(6) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.02920(15) Uani 1 2 d S . .
O3 O 0.0275(2) -0.04544(16) 0.14039(17) 0.0325(5) Uani 1 1 d . . .
C6 C 0.0209(4) -0.0490(3) 0.3122(3) 0.0503(10) Uani 1 1 d . . .
F7 F -0.0059(3) 0.00588(19) 0.38825(19) 0.0741(7) Uani 1 1 d . . .
F8 F -0.0252(5) -0.14510(19) 0.3006(2) 0.1169(14) Uani 1 1 d . . .
F9 F 0.1564(3) -0.0396(3) 0.3569(2) 0.1166(13) Uani 1 1 d . . .
C7 C -0.0310(3) -0.0152(2) 0.2010(3) 0.0342(7) Uani 1 1 d . . .
C8 C -0.1352(4) 0.0416(3) 0.1772(3) 0.0387(8) Uani 1 1 d . . .
H8A H -0.166(4) 0.054(3) 0.219(3) 0.035(10) Uiso 1 1 d . . .
C9 C -0.1917(3) 0.0727(2) 0.0775(3) 0.0306(7) Uani 1 1 d . . .
C10 C -0.3115(3) 0.1305(3) 0.0540(3) 0.0405(8) Uani 1 1 d . . .
F10 F -0.4118(11) 0.0956(10) -0.0497(10) 0.071(3) Uani 0.50 1 d P . .
F11 F -0.2703(12) 0.2308(9) 0.0591(12) 0.069(3) Uani 0.50 1 d P . .
F12 F -0.3747(9) 0.1305(8) 0.1186(9) 0.058(2) Uani 0.50 1 d P . .
F10A F -0.3475(10) 0.1369(9) 0.1409(9) 0.060(3) Uani 0.50 1 d P . .
F11A F -0.4167(11) 0.0753(10) -0.0337(11) 0.074(3) Uani 0.50 1 d P . .
F12A F -0.2817(11) 0.2200(8) 0.0387(11) 0.057(3) Uani 0.50 1 d P . .
O4 O -0.1557(2) 0.06112(16) -0.00215(17) 0.0307(5) Uani 1 1 d . . .
O01 O 0.4120(2) 0.51807(17) 0.3286(2) 0.0406(6) Uani 1 1 d . . .
N1 N 0.2850(3) 0.52676(19) 0.2755(2) 0.0357(6) Uani 1 1 d . . .
C01 C 0.2436(4) 0.6286(2) 0.2562(3) 0.0385(8) Uani 1 1 d . . .
C011 C 0.3166(4) 0.7119(2) 0.3626(3) 0.0445(9) Uani 1 1 d . . .
H01A H 0.4135 0.7231 0.3824 0.059(12) Uiso 1 1 calc R . .
H01B H 0.2989 0.6900 0.4218 0.058(12) Uiso 1 1 calc R . .
H01C H 0.2834 0.7753 0.3505 0.049(10) Uiso 1 1 calc R . .
C012 C 0.2872(5) 0.6553(3) 0.1663(4) 0.0537(10) Uani 1 1 d . . .
H01D H 0.376(4) 0.661(3) 0.189(3) 0.048(11) Uiso 1 1 d . . .
H01E H 0.268(4) 0.725(3) 0.148(3) 0.059(12) Uiso 1 1 d . . .
H01F H 0.245(4) 0.605(3) 0.097(3) 0.049(10) Uiso 1 1 d . . .
C02 C 0.0863(4) 0.5990(2) 0.2153(3) 0.0362(8) Uani 1 1 d . . .
C021 C 0.0393(4) 0.6072(3) 0.3091(3) 0.0417(8) Uani 1 1 d . . .
H02A H -0.057(4) 0.578(3) 0.274(3) 0.044(10) Uiso 1 1 d . . .
H02B H 0.048(4) 0.671(3) 0.339(3) 0.045(10) Uiso 1 1 d . . .
H02C H 0.095(3) 0.569(3) 0.372(3) 0.037(9) Uiso 1 1 d . . .
C022 C 0.0020(5) 0.6509(3) 0.1246(3) 0.0474(9) Uani 1 1 d . . .
H02D H -0.093(5) 0.625(4) 0.102(4) 0.072(14) Uiso 1 1 d . . .
H02E H 0.019(3) 0.632(3) 0.057(3) 0.041(9) Uiso 1 1 d . . .
H02F H 0.028(4) 0.727(3) 0.153(3) 0.043(10) Uiso 1 1 d . . .
N2 N 0.0652(3) 0.4852(2) 0.1689(2) 0.0344(6) Uani 1 1 d . . .
O02 O -0.0532(2) 0.43148(18) 0.1069(2) 0.0438(6) Uani 1 1 d . . .
C03 C 0.1820(3) 0.4473(2) 0.2120(3) 0.0333(7) Uani 1 1 d . . .
C04 C 0.1936(3) 0.3407(2) 0.1906(3) 0.0313(7) Uani 1 1 d . . .
C05 C 0.0903(3) 0.2552(2) 0.1229(3) 0.0309(7) Uani 1 1 d . . .
H05A H -0.003(4) 0.255(3) 0.081(3) 0.035(9) Uiso 1 1 d . . .
N3 N 0.1400(3) 0.16874(19) 0.1213(2) 0.0316(6) Uani 1 1 d . . .
N4 N 0.2766(3) 0.19787(19) 0.1894(2) 0.0337(6) Uani 1 1 d . . .
C041 C 0.3664(3) 0.1215(3) 0.2125(3) 0.0407(8) Uani 1 1 d . . .
H04A H 0.3136 0.0536 0.1698 0.049 Uiso 1 1 calc R . .
H04B H 0.4380 0.1378 0.1876 0.049 Uiso 1 1 calc R . .
C042 C 0.4294(7) 0.1174(5) 0.3297(5) 0.114(2) Uani 1 1 d D . .
H04C H 0.3648 0.1257 0.3631 0.137 Uiso 1 1 calc R . .
H04D H 0.5090 0.1722 0.3695 0.137 Uiso 1 1 calc R . .
C043 C 0.4820(8) -0.0156(9) 0.3359(7) 0.158(4) Uani 1 1 d . . .
H04E H 0.4804 -0.0444 0.3981 0.189 Uiso 1 1 calc R . .
H04F H 0.4410 -0.0664 0.2660 0.189 Uiso 1 1 calc R . .
C044 C 0.5957(10) 0.0415(6) 0.3542(6) 0.166(4) Uani 1 1 d D . .
H04G H 0.6681 0.0021 0.3754 0.249 Uiso 1 1 calc R . .
H04H H 0.6156 0.1004 0.4133 0.249 Uiso 1 1 calc R . .
H04I H 0.5884 0.0646 0.2877 0.249 Uiso 1 1 calc R . .
C06 C 0.3113(3) 0.2994(2) 0.2308(3) 0.0355(8) Uani 1 1 d . . .
H06A H 0.399(4) 0.326(3) 0.280(3) 0.041(10) Uiso 1 1 d . . .
C1A C -0.3576(15) 0.7326(17) 0.1426(12) 0.155(8) Uani 0.50 1 d PD . .
C2A C -0.3599(17) 0.7282(16) 0.0245(13) 0.159(9) Uani 0.50 1 d PD . .
C3A C -0.422(2) 0.6048(15) -0.003(2) 0.40(2) Uani 0.50 1 d PD . .
C4A C -0.526(2) 0.5118(18) -0.0294(16) 0.423(18) Uani 0.50 1 d PD . .
C5A C -0.590(2) 0.3992(14) -0.085(2) 0.270(10) Uani 0.50 1 d PD . .
C6A C -0.560(2) 0.333(2) -0.001(3) 0.87(7) Uani 0.50 1 d PD . .
C7A C -0.672(2) 0.2369(13) -0.067(3) 0.165(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 180.0 . 2_666 ?
O1 Cu1 O2 88.26(9) . . ?
O1 Cu1 O2 91.74(9) 2_666 . ?
O1 Cu1 O2 91.74(9) . 2_666 ?
O1 Cu1 O2 88.26(9) 2_666 2_666 ?
O2 Cu1 O2 180.00(10) . 2_666 ?
O1 Cu1 O01 93.51(9) . . ?
O1 Cu1 O01 86.49(9) 2_666 . ?
O2 Cu1 O01 98.38(9) . . ?
O2 Cu1 O01 81.62(9) 2_666 . ?
O1 Cu1 O01 86.49(9) . 2_666 ?
O1 Cu1 O01 93.51(9) 2_666 2_666 ?
O2 Cu1 O01 81.63(9) . 2_666 ?
O2 Cu1 O01 98.37(9) 2_666 2_666 ?
O01 Cu1 O01 180.0 . 2_666 ?
C2 O1 Cu1 126.6(2) . . ?
F2A C1 F3 109.4(10) . . ?
F2A C1 F1 104.7(7) . . ?
F3 C1 F1 104.9(8) . . ?
F2A C1 F3A 107.8(8) . . ?
F3 C1 F3A 2.6(12) . . ?
F1 C1 F3A 107.4(5) . . ?
F2A C1 F2 5.7(10) . . ?
F3 C1 F2 105.7(8) . . ?
F1 C1 F2 110.1(5) . . ?
F3A C1 F2 103.9(6) . . ?
F2A C1 C2 112.9(6) . . ?
F3 C1 C2 110.2(6) . . ?
F1 C1 C2 114.3(3) . . ?
F3A C1 C2 109.5(5) . . ?
F2 C1 C2 111.1(5) . . ?
O1 C2 C3 128.5(3) . . ?
O1 C2 C1 113.0(3) . . ?
C3 C2 C1 118.5(3) . . ?
C2 C3 C4 123.1(4) . . ?
O2 C4 C3 127.7(3) . . ?
O2 C4 C5 113.4(3) . . ?
C3 C4 C5 118.9(3) . . ?
F4A C5 F5 70.6(8) . . ?
F4A C5 F6A 114.1(9) . . ?
F5 C5 F6A 120.3(8) . . ?
F4A C5 F4 127.0(8) . . ?
F5 C5 F4 113.5(8) . . ?
F6A C5 F4 15.5(9) . . ?
F4A C5 F5A 105.8(8) . . ?
F5 C5 F5A 36.2(6) . . ?
F6A C5 F5A 98.2(7) . . ?
F4 C5 F5A 85.8(7) . . ?
F4A C5 F6 38.0(7) . . ?
F5 C5 F6 106.3(7) . . ?
F6A C5 F6 85.2(7) . . ?
F4 C5 F6 100.7(7) . . ?
F5A C5 F6 137.0(6) . . ?
F4A C5 C4 113.0(5) . . ?
F5 C5 C4 116.6(5) . . ?
F6A C5 C4 114.6(7) . . ?
F4 C5 C4 110.7(7) . . ?
F5A C5 C4 109.6(5) . . ?
F6 C5 C4 107.5(5) . . ?
F5A F5 C5 80.7(12) . . ?
F5A F5 F4A 133.3(14) . . ?
C5 F5 F4A 54.6(6) . . ?
F4A F6 C5 62.4(8) . . ?
F6 F4A C5 79.7(11) . . ?
F6 F4A F5 130.4(13) . . ?
C5 F4A F5 54.8(5) . . ?
F5 F5A C5 63.2(10) . . ?
C4 O2 Cu1 123.7(2) . . ?
O4 Cu2 O4 180.0 . 2 ?
O4 Cu2 O3 92.64(9) . . ?
O4 Cu2 O3 87.36(9) 2 . ?
O4 Cu2 O3 87.36(9) . 2 ?
O4 Cu2 O3 92.64(9) 2 2 ?
O3 Cu2 O3 180.0 . 2 ?
O4 Cu2 N3 85.24(9) . . ?
O4 Cu2 N3 94.77(9) 2 . ?
O3 Cu2 N3 85.75(9) . . ?
O3 Cu2 N3 94.25(9) 2 . ?
O4 Cu2 N3 94.77(9) . 2 ?
O4 Cu2 N3 85.23(9) 2 2 ?
O3 Cu2 N3 94.25(9) . 2 ?
O3 Cu2 N3 85.75(9) 2 2 ?
N3 Cu2 N3 180.0 . 2 ?
O4 Cu2 C9 21.52(9) . . ?
O4 Cu2 C9 158.48(9) 2 . ?
O3 Cu2 C9 71.41(9) . . ?
O3 Cu2 C9 108.59(9) 2 . ?
N3 Cu2 C9 80.55(9) . . ?
N3 Cu2 C9 99.45(9) 2 . ?
O4 Cu2 C9 158.48(9) . 2 ?
O4 Cu2 C9 21.52(9) 2 2 ?
O3 Cu2 C9 108.59(9) . 2 ?
O3 Cu2 C9 71.41(9) 2 2 ?
N3 Cu2 C9 99.45(9) . 2 ?
N3 Cu2 C9 80.55(9) 2 2 ?
C9 Cu2 C9 180.00(11) . 2 ?
O4 Cu2 C7 71.67(9) . . ?
O4 Cu2 C7 108.33(9) 2 . ?
O3 Cu2 C7 21.46(9) . . ?
O3 Cu2 C7 158.54(9) 2 . ?
N3 Cu2 C7 79.87(9) . . ?
N3 Cu2 C7 100.13(9) 2 . ?
C9 Cu2 C7 50.23(10) . . ?
C9 Cu2 C7 129.77(10) 2 . ?
O4 Cu2 C7 108.33(9) . 2 ?
O4 Cu2 C7 71.67(9) 2 2 ?
O3 Cu2 C7 158.54(9) . 2 ?
O3 Cu2 C7 21.46(9) 2 2 ?
N3 Cu2 C7 100.13(9) . 2 ?
N3 Cu2 C7 79.87(9) 2 2 ?
C9 Cu2 C7 129.77(10) . 2 ?
C9 Cu2 C7 50.23(10) 2 2 ?
C7 Cu2 C7 180.0 . 2 ?
O4 Cu2 C8 46.62(9) . . ?
O4 Cu2 C8 133.38(9) 2 . ?
O3 Cu2 C8 46.56(9) . . ?
O3 Cu2 C8 133.44(9) 2 . ?
N3 Cu2 C8 77.80(9) . . ?
N3 Cu2 C8 102.20(9) 2 . ?
C9 Cu2 C8 25.11(9) . . ?
C9 Cu2 C8 154.89(9) 2 . ?
C7 Cu2 C8 25.20(9) . . ?
C7 Cu2 C8 154.81(9) 2 . ?
O4 Cu2 C8 133.38(9) . 2 ?
O4 Cu2 C8 46.61(9) 2 2 ?
O3 Cu2 C8 133.44(9) . 2 ?
O3 Cu2 C8 46.56(9) 2 2 ?
N3 Cu2 C8 102.20(9) . 2 ?
N3 Cu2 C8 77.80(9) 2 2 ?
C9 Cu2 C8 154.89(9) . 2 ?
C9 Cu2 C8 25.11(9) 2 2 ?
C7 Cu2 C8 154.80(9) . 2 ?
C7 Cu2 C8 25.19(9) 2 2 ?
C8 Cu2 C8 180.0 . 2 ?
C7 O3 Cu2 123.3(2) . . ?
F8 C6 F7 109.2(3) . . ?
F8 C6 F9 105.3(4) . . ?
F7 C6 F9 104.5(3) . . ?
F8 C6 C7 111.6(3) . . ?
F7 C6 C7 114.1(3) . . ?
F9 C6 C7 111.5(3) . . ?
O3 C7 C8 127.8(3) . . ?
O3 C7 C6 113.6(3) . . ?
C8 C7 C6 118.6(3) . . ?
O3 C7 Cu2 35.27(14) . . ?
C8 C7 Cu2 92.8(2) . . ?
C6 C7 Cu2 148.3(2) . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 Cu2 61.07(19) . . ?
C7 C8 Cu2 61.97(19) . . ?
O4 C9 C8 128.0(3) . . ?
O4 C9 C10 111.8(3) . . ?
C8 C9 C10 120.2(3) . . ?
O4 C9 Cu2 34.26(14) . . ?
C8 C9 Cu2 93.8(2) . . ?
C10 C9 Cu2 145.9(2) . . ?
F12A C10 F12 112.6(8) . . ?
F12A C10 F11A 110.7(9) . . ?
F12 C10 F11A 94.1(8) . . ?
F12A C10 F10 94.7(8) . . ?
F12 C10 F10 104.3(7) . . ?
F11A C10 F10 16.3(11) . . ?
F12A C10 F11 11.0(11) . . ?
F12 C10 F11 105.2(9) . . ?
F11A C10 F11 120.3(9) . . ?
F10 C10 F11 104.8(8) . . ?
F12A C10 F10A 110.4(9) . . ?
F12 C10 F10A 13.5(7) . . ?
F11A C10 F10A 106.9(8) . . ?
F10 C10 F10A 117.8(7) . . ?
F11 C10 F10A 101.3(9) . . ?
F12A C10 C9 111.8(6) . . ?
F12 C10 C9 117.8(5) . . ?
F11A C10 C9 108.4(7) . . ?
F10 C10 C9 113.0(6) . . ?
F11 C10 C9 110.6(6) . . ?
F10A C10 C9 108.5(5) . . ?
C9 O4 Cu2 124.2(2) . . ?
N1 O01 Cu1 123.85(19) . . ?
O01 N1 C03 124.8(3) . . ?
O01 N1 C01 122.4(2) . . ?
C03 N1 C01 111.3(3) . . ?
N1 C01 C012 106.0(3) . . ?
N1 C01 C011 110.5(3) . . ?
C012 C01 C011 109.9(3) . . ?
N1 C01 C02 100.5(2) . . ?
C012 C01 C02 113.4(3) . . ?
C011 C01 C02 115.8(3) . . ?
N2 C02 C022 109.5(3) . . ?
N2 C02 C021 105.6(3) . . ?
C022 C02 C021 111.3(3) . . ?
N2 C02 C01 100.2(2) . . ?
C022 C02 C01 115.4(3) . . ?
C021 C02 C01 113.6(3) . . ?
O02 N2 C03 125.7(3) . . ?
O02 N2 C02 122.1(3) . . ?
C03 N2 C02 111.7(3) . . ?
N1 C03 N2 108.5(3) . . ?
N1 C03 C04 126.1(3) . . ?
N2 C03 C04 125.3(3) . . ?
C06 C04 C05 104.5(3) . . ?
C06 C04 C03 127.0(3) . . ?
C05 C04 C03 128.4(3) . . ?
N3 C05 C04 111.3(3) . . ?
C05 N3 N4 105.0(2) . . ?
C05 N3 Cu2 122.8(2) . . ?
N4 N3 Cu2 131.91(18) . . ?
C06 N4 N3 111.8(3) . . ?
C06 N4 C041 126.9(3) . . ?
N3 N4 C041 121.2(2) . . ?
C042 C041 N4 113.5(3) . . ?
C041 C042 C043 106.6(4) . . ?
C044 C043 C042 78.8(8) . . ?
N4 C06 C04 107.3(3) . . ?
C7A C1A C2A 22.8(12) 2_465 . ?
C7A C1A C5A 99.8(17) 2_465 2_465 ?
C2A C1A C5A 78.5(13) . 2_465 ?
C7A C1A C6A 58.0(12) 2_465 2_465 ?
C2A C1A C6A 35.5(11) . 2_465 ?
C5A C1A C6A 50.0(10) 2_465 2_465 ?
C7A C2A C6A 134(4) 2_465 2_465 ?
C7A C2A C1A 52(3) 2_465 . ?
C6A C2A C1A 84(2) 2_465 . ?
C7A C2A C3A 136(4) 2_465 . ?
C6A C2A C3A 27.9(16) 2_465 . ?
C1A C2A C3A 87.0(11) . . ?
C6A C3A C5A 95(3) 2_465 2_465 ?
C6A C3A C4A 123(3) 2_465 . ?
C5A C3A C4A 81(2) 2_465 . ?
C6A C3A C2A 34.0(17) 2_465 . ?
C5A C3A C2A 96.5(18) 2_465 . ?
C4A C3A C2A 157(2) . . ?
C6A C3A C4A 137(3) 2_465 2_465 ?
C5A C3A C4A 58.4(15) 2_465 2_465 ?
C4A C3A C4A 30.5(16) . 2_465 ?
C2A C3A C4A 155(2) . 2_465 ?
C4A C4A C3A 93(3) 2_465 . ?
C4A C4A C5A 86(3) 2_465 . ?
C3A C4A C5A 152(2) . . ?
C4A C4A C5A 62(3) 2_465 2_465 ?
C3A C4A C5A 40.9(14) . 2_465 ?
C5A C4A C5A 148.5(15) . 2_465 ?
C4A C4A C3A 57(2) 2_465 2_465 ?
C3A C4A C3A 149.5(16) . 2_465 ?
C5A C4A C3A 39.6(13) . 2_465 ?
C5A C4A C3A 113.4(13) 2_465 2_465 ?
C3A C5A C6A 35.6(16) 2_465 . ?
C3A C5A C4A 82(2) 2_465 . ?
C6A C5A C4A 111(2) . . ?
C3A C5A C4A 58.4(17) 2_465 2_465 ?
C6A C5A C4A 80.8(16) . 2_465 ?
C4A C5A C4A 31.5(15) . 2_465 ?
C3A C5A C1A 97.5(13) 2_465 2_465 ?
C6A C5A C1A 66.2(14) . 2_465 ?
C4A C5A C1A 172.9(17) . 2_465 ?
C4A C5A C1A 143.4(15) 2_465 2_465 ?
C3A C6A C2A 118(3) 2_465 2_465 ?
C3A C6A C5A 50(3) 2_465 . ?
C2A C6A C5A 111(2) 2_465 . ?
C3A C6A C7A 122(2) 2_465 . ?
C2A C6A C7A 17.0(19) 2_465 . ?
C5A C6A C7A 101(2) . . ?
C3A C6A C1A 108(3) 2_465 2_465 ?
C2A C6A C1A 61.0(17) 2_465 2_465 ?
C5A C6A C1A 63.9(14) . 2_465 ?
C7A C6A C1A 44.5(15) . 2_465 ?
C2A C7A C1A 105(3) 2_465 2_465 ?
C2A C7A C6A 29(3) 2_465 . ?
C1A C7A C6A 77.5(18) 2_465 . ?
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 1.972(2) . ?
Cu1 O1 1.972(2) 2_666 ?
Cu1 O2 2.089(3) . ?
Cu1 O2 2.089(3) 2_666 ?
Cu1 O01 2.167(3) . ?
Cu1 O01 2.167(3) 2_666 ?
O1 C2 1.244(4) . ?
C1 F2A 1.149(9) . ?
C1 F3 1.216(13) . ?
C1 F1 1.317(4) . ?
C1 F3A 1.432(12) . ?
C1 F2 1.466(8) . ?
C1 C2 1.517(5) . ?
C2 C3 1.369(5) . ?
C3 C4 1.377(5) . ?
C4 O2 1.243(4) . ?
C4 C5 1.516(5) . ?
C5 F4A 1.241(9) . ?
C5 F5 1.244(9) . ?
C5 F6A 1.271(11) . ?
C5 F4 1.283(11) . ?
C5 F5A 1.376(9) . ?
C5 F6 1.378(8) . ?
F5 F5A 0.823(13) . ?
F5 F4A 1.437(13) . ?
F6 F4A 0.862(15) . ?
Cu2 O4 1.933(2) . ?
Cu2 O4 1.933(2) 2 ?
Cu2 O3 1.976(2) . ?
Cu2 O3 1.976(2) 2 ?
Cu2 N3 2.486(3) . ?
Cu2 N3 2.486(3) 2 ?
Cu2 C9 2.839(3) . ?
Cu2 C9 2.840(3) 2 ?
Cu2 C7 2.861(3) . ?
Cu2 C7 2.861(3) 2 ?
Cu2 C8 3.237(4) . ?
Cu2 C8 3.237(4) 2 ?
O3 C7 1.252(4) . ?
C6 F8 1.283(5) . ?
C6 F7 1.301(4) . ?
C6 F9 1.328(5) . ?
C6 C7 1.523(5) . ?
C7 C8 1.380(5) . ?
C8 C9 1.377(5) . ?
C9 O4 1.260(4) . ?
C9 C10 1.525(5) . ?
C10 F12A 1.266(11) . ?
C10 F12 1.291(12) . ?
C10 F11A 1.309(11) . ?
C10 F10 1.349(10) . ?
C10 F11 1.341(12) . ?
C10 F10A 1.353(12) . ?
O01 N1 1.300(3) . ?
N1 C03 1.343(4) . ?
N1 C01 1.497(4) . ?
C01 C012 1.523(5) . ?
C01 C011 1.522(5) . ?
C01 C02 1.547(5) . ?
C02 N2 1.500(4) . ?
C02 C022 1.513(5) . ?
C02 C021 1.517(5) . ?
N2 O02 1.274(3) . ?
N2 C03 1.351(4) . ?
C03 C04 1.429(4) . ?
C04 C06 1.381(5) . ?
C04 C05 1.405(4) . ?
C05 N3 1.319(4) . ?
N3 N4 1.366(4) . ?
N4 C06 1.329(4) . ?
N4 C041 1.460(4) . ?
C041 C042 1.451(6) . ?
C042 C043 1.917(12) . ?
C043 C044 1.284(10) . ?
C1A C7A 1.27(3) 2_465 ?
C1A C2A 1.557(16) . ?
C1A C5A 1.74(3) 2_465 ?
C1A C6A 1.77(4) 2_465 ?
C2A C7A 0.63(3) 2_465 ?
C2A C6A 1.03(3) 2_465 ?
C2A C3A 1.630(18) . ?
C3A C6A 0.86(3) 2_465 ?
C3A C5A 1.13(3) 2_465 ?
C3A C4A 1.476(18) . ?
C3A C4A 1.76(4) 2_465 ?
C4A C4A 0.89(4) 2_465 ?
C4A C5A 1.516(19) . ?
C4A C5A 1.71(4) 2_465 ?
C4A C3A 1.76(4) 2_465 ?
C5A C3A 1.13(3) 2_465 ?
C5A C6A 1.48(2) . ?
C5A C4A 1.71(4) 2_465 ?
C5A C1A 1.74(3) 2_465 ?
C6A C3A 0.86(3) 2_465 ?
C6A C2A 1.03(3) 2_465 ?
C6A C7A 1.54(2) . ?
C6A C1A 1.77(4) 2_465 ?
C7A C2A 0.63(3) 2_465 ?
C7A C1A 1.27(3) 2_465 ?
