#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306218.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_4306218
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                104.420(5)
_cell_angle_beta                 104.750(5)
_cell_angle_gamma                109.646(5)
_cell_formula_units_Z            2
_cell_length_a                   11.840(4)
_cell_length_b                   12.040(4)
_cell_length_c                   13.670(5)
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.65
_cell_volume                     1650.7(10)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12685
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             806
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6681
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          3.229
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1149P)²+2.1455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                4606
_reflns_number_total             6681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_18.cif
_cod_data_source_block           est150
_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        1650.7(9)
_cod_original_formula_sum        'C26 H30 Cu F12 N4 O6.50'
_cod_database_code               4306218
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 0.0544(2) Uani 1 2 d S . .
O1 O -0.0950(3) 0.8746(3) 0.3541(3) 0.0588(9) Uani 1 1 d . . .
C1 C -0.2498(6) 0.6951(7) 0.2082(8) 0.107(3) Uani 1 1 d . . .
F1 F -0.2222(15) 0.7681(14) 0.1298(8) 0.129(5) Uani 0.50 1 d P . .
F2 F -0.1891(8) 0.6135(10) 0.1910(11) 0.073(3) Uani 0.50 1 d P . .
F3 F -0.3701(7) 0.6283(10) 0.1407(6) 0.096(3) Uani 0.50 1 d P . .
F1A F -0.253(2) 0.7520(14) 0.1667(8) 0.162(7) Uani 0.50 1 d P . .
F2A F -0.2009(15) 0.6318(17) 0.1812(15) 0.158(8) Uani 0.50 1 d P . .
F3A F -0.3768(7) 0.6099(11) 0.1993(7) 0.108(4) Uani 0.50 1 d P . .
C2 C -0.1947(5) 0.7756(5) 0.3285(6) 0.0756(19) Uani 1 1 d . . .
C3 C -0.2559(6) 0.7327(5) 0.3920(7) 0.110(3) Uani 1 1 d . . .
H3A H -0.3322 0.6555 0.3601 0.132 Uiso 1 1 calc R . .
C4 C -0.2087(6) 0.7997(5) 0.5024(7) 0.103(3) Uani 1 1 d D . .
C5 C -0.2861(10) 0.7453(7) 0.5661(11) 0.170(4) Uani 1 1 d D . .
F4 F -0.4364(8) 0.6684(10) 0.4729(7) 0.130(4) Uani 0.50 1 d P . .
F5 F -0.2680(11) 0.6728(16) 0.5794(12) 0.163(4) Uani 0.50 1 d P . .
F6 F -0.3352(6) 0.6337(5) 0.5539(6) 0.0598(18) Uani 0.50 1 d P . .
F4A F -0.3244(9) 0.8210(11) 0.6151(11) 0.101(4) Uani 0.50 1 d P . .
F5A F -0.3029(11) 0.8176(11) 0.6309(8) 0.096(5) Uani 0.50 1 d P . .
F6A F -0.1628(6) 0.7709(8) 0.6952(6) 0.093(2) Uani 0.50 1 d P . .
O2 O -0.1109(4) 0.9017(3) 0.5580(4) 0.0721(11) Uani 1 1 d . . .
Cu2 Cu 0.0000 1.5000 1.0000 0.03370(18) Uani 1 2 d S . .
O3 O -0.1603(3) 1.3880(3) 1.0264(3) 0.0565(9) Uani 1 1 d . . .
C6 C -0.3773(6) 1.2873(8) 1.0050(5) 0.088(2) Uani 1 1 d . . .
F7 F -0.4383(9) 1.3250(8) 1.0664(7) 0.068(2) Uani 0.50 1 d P . .
F8 F -0.3408(9) 1.2062(7) 1.0663(8) 0.067(2) Uani 0.50 1 d P . .
F9 F -0.4582(12) 1.2192(9) 0.9031(10) 0.083(4) Uani 0.50 1 d P . .
F7A F -0.4426(11) 1.3606(10) 1.0346(9) 0.101(4) Uani 0.50 1 d P . .
F8A F -0.3326(12) 1.2567(10) 1.0649(12) 0.111(5) Uani 0.50 1 d P . .
F9A F -0.4709(11) 1.1801(8) 0.9189(9) 0.066(3) Uani 0.50 1 d P . .
C7 C -0.2698(4) 1.3815(5) 0.9868(4) 0.0644(16) Uani 1 1 d . . .
C8 C -0.3062(5) 1.4508(7) 0.9267(5) 0.085(2) Uani 1 1 d . . .
H8A H -0.3947 1.4346 0.8995 0.102 Uiso 1 1 calc R . .
C9 C -0.2204(6) 1.5400(6) 0.9057(4) 0.0711(17) Uani 1 1 d . . .
C10 C -0.2759(9) 1.6040(10) 0.8382(6) 0.118(3) Uani 1 1 d . . .
F10 F -0.2296(8) 1.6990(8) 0.8672(7) 0.078(3) Uani 0.50 1 d P . .
F11 F -0.3585(9) 1.6230(9) 0.8177(9) 0.110(3) Uani 0.50 1 d P . .
F12 F -0.1759(10) 1.7598(9) 0.9045(10) 0.117(4) Uani 0.50 1 d P . .
F10A F -0.2074(12) 1.6337(13) 0.7617(9) 0.155(3) Uani 0.50 1 d P . .
F11A F -0.3040(8) 1.5349(7) 0.7345(5) 0.082(2) Uani 0.50 1 d P . .
F12A F -0.4153(7) 1.5606(9) 0.8257(7) 0.085(2) Uani 0.50 1 d P . .
O4 O -0.1008(3) 1.5755(3) 0.9307(2) 0.0515(8) Uani 1 1 d . . .
O01 O -0.1718(3) 1.0696(3) 0.4566(3) 0.0536(8) Uani 1 1 d . . .
N1 N -0.1802(3) 1.1731(3) 0.4529(3) 0.0450(9) Uani 1 1 d . . .
C01 C -0.2061(5) 1.1976(4) 0.3489(4) 0.0532(12) Uani 1 1 d . . .
C02 C -0.3195(6) 1.0797(5) 0.2586(5) 0.0785(18) Uani 1 1 d . . .
H02A H -0.2937 1.0100 0.2431 0.118 Uiso 1 1 calc R . .
H02B H -0.3449 1.0985 0.1928 0.118 Uiso 1 1 calc R . .
H02C H -0.3927 1.0551 0.2823 0.118 Uiso 1 1 calc R . .
C03 C -0.0831(5) 1.2236(5) 0.3243(5) 0.0677(14) Uani 1 1 d . . .
H03A H -0.0717 1.1452 0.3041 0.102 Uiso 1 1 calc R . .
H03B H -0.0088 1.2880 0.3890 0.102 Uiso 1 1 calc R . .
H03C H -0.0898 1.2544 0.2640 0.102 Uiso 1 1 calc R . .
C04 C -0.2339(4) 1.3163(4) 0.3821(4) 0.0480(11) Uani 1 1 d . . .
C05 C -0.3762(4) 1.2863(5) 0.3541(5) 0.0622(14) Uani 1 1 d . . .
H05A H -0.3858 1.3653 0.3773 0.093 Uiso 1 1 calc R . .
H05B H -0.4121 1.2320 0.3915 0.093 Uiso 1 1 calc R . .
H05C H -0.4224 1.2422 0.2753 0.093 Uiso 1 1 calc R . .
C06 C -0.1698(5) 1.4211(4) 0.3453(4) 0.0548(12) Uani 1 1 d . . .
H06A H -0.1926 1.4914 0.3698 0.082 Uiso 1 1 calc R . .
H06B H -0.1993 1.3886 0.2657 0.082 Uiso 1 1 calc R . .
H06C H -0.0759 1.4512 0.3765 0.082 Uiso 1 1 calc R . .
N2 N -0.1758(3) 1.3612(3) 0.5032(3) 0.0414(8) Uani 1 1 d . . .
O02 O -0.1608(3) 1.4689(3) 0.5639(2) 0.0466(7) Uani 1 1 d . . .
C07 C -0.1585(4) 1.2704(4) 0.5374(4) 0.0409(9) Uani 1 1 d . . .
C08 C -0.1247(4) 1.2778(4) 0.6486(4) 0.0413(10) Uani 1 1 d . . .
C09 C -0.0909(4) 1.3812(4) 0.7425(4) 0.0417(10) Uani 1 1 d . . .
H09A H -0.0835 1.4624 0.7430 0.050 Uiso 1 1 calc R . .
N3 N -0.0705(3) 1.3517(3) 0.8305(3) 0.0458(9) Uani 1 1 d . . .
N4 N -0.0933(4) 1.2268(3) 0.7922(4) 0.0524(10) Uani 1 1 d . . .
C041 C -0.0856(5) 1.1578(5) 0.8663(5) 0.0655(14) Uani 1 1 d . . .
H04A H -0.0286 1.2195 0.9408 0.079 Uiso 1 1 calc R . .
H04B H -0.0452 1.1007 0.8447 0.079 Uiso 1 1 calc R . .
C042 C -0.2113(6) 1.0820(4) 0.8684(4) 0.0632(14) Uani 1 1 d . . .
H04C H -0.2650 1.0130 0.7964 0.076 Uiso 1 1 calc R . .
H04D H -0.2566 1.1365 0.8820 0.076 Uiso 1 1 calc R . .
C043 C -0.1965(7) 1.0237(5) 0.9570(5) 0.0809(18) Uani 1 1 d . . .
H04E H -0.1443 0.9756 0.9473 0.097 Uiso 1 1 calc R . .
H04F H -0.1494 1.0929 1.0294 0.097 Uiso 1 1 calc R . .
C044 C -0.3238(7) 0.9374(6) 0.9533(6) 0.094(2) Uani 1 1 d . . .
H04G H -0.3097 0.9028 1.0107 0.141 Uiso 1 1 calc R . .
H04H H -0.3701 0.8678 0.8822 0.141 Uiso 1 1 calc R . .
H04I H -0.3752 0.9850 0.9644 0.141 Uiso 1 1 calc R . .
C010 C -0.1257(4) 1.1809(4) 0.6848(4) 0.0502(11) Uani 1 1 d . . .
H01A H -0.1457 1.0968 0.6413 0.060 Uiso 1 1 calc R . .
O1S O -0.5000 1.0000 0.5000 0.223(8) Uani 1 2 d SD . 1
C11S C -0.4673(12) 1.1106(9) 0.5104(11) 0.060(3) Uani 0.50 1 d PD . 1
H11A H -0.5325 1.1150 0.4538 0.073 Uiso 0.50 1 d PR . 1
H11B H -0.3877 1.1380 0.4971 0.073 Uiso 0.50 1 d PR . 1
C12S C -0.4496(19) 1.202(2) 0.6272(15) 0.43(3) Uani 0.50 1 d PD . 1
H12A H -0.4237 1.2871 0.6275 0.652 Uiso 0.50 1 d PR . 1
H12B H -0.5294 1.1758 0.6403 0.652 Uiso 0.50 1 d PR . 1
H12C H -0.3831 1.1990 0.6841 0.652 Uiso 0.50 1 d PR . 1
C21S C -0.5230(18) 0.9035(14) 0.3949(16) 0.157(10) Uani 0.50 1 d PD . 1
H21A H -0.4533 0.9401 0.3715 0.189 Uiso 0.50 1 d PR . 1
H21B H -0.6025 0.8905 0.3413 0.189 Uiso 0.50 1 d PR . 1
C22S C -0.530(3) 0.7812(19) 0.3978(17) 0.48(4) Uani 0.50 1 d PD . 1
H22A H -0.5436 0.7257 0.3264 0.714 Uiso 0.50 1 d PR . 1
H22B H -0.4498 0.7934 0.4502 0.714 Uiso 0.50 1 d PR . 1
H22C H -0.6004 0.7434 0.4196 0.714 Uiso 0.50 1 d PR . 1
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
O2 Cu1 O2 179.999(1) 2_576 . ?
O2 Cu1 O1 92.50(16) 2_576 2_576 ?
O2 Cu1 O1 87.50(16) . 2_576 ?
O2 Cu1 O1 87.50(16) 2_576 . ?
O2 Cu1 O1 92.50(17) . . ?
O1 Cu1 O1 179.998(2) 2_576 . ?
O2 Cu1 O01 97.84(14) 2_576 . ?
O2 Cu1 O01 82.16(14) . . ?
O1 Cu1 O01 95.84(12) 2_576 . ?
O1 Cu1 O01 84.16(12) . . ?
C2 O1 Cu1 123.8(4) . . ?
F1A C1 F2A 113(2) . . ?
F1A C1 F3 82.3(12) . . ?
F2A C1 F3 102.6(10) . . ?
F1A C1 F2 122.0(17) . . ?
F2A C1 F2 9.5(16) . . ?
F3 C1 F2 105.2(8) . . ?
F1A C1 F3A 113.7(14) . . ?
F2A C1 F3A 106.3(12) . . ?
F3 C1 F3A 37.3(5) . . ?
F2 C1 F3A 102.7(8) . . ?
F1A C1 C2 107.9(9) . . ?
F2A C1 C2 116.2(10) . . ?
F3 C1 C2 130.2(8) . . ?
F2 C1 C2 108.9(8) . . ?
F3A C1 C2 99.3(8) . . ?
F1A C1 F1 19.8(17) . . ?
F2A C1 F1 93.4(15) . . ?
F3 C1 F1 90.0(9) . . ?
F2 C1 F1 102.4(11) . . ?
F3A C1 F1 126.0(9) . . ?
C2 C1 F1 116.2(7) . . ?
F1A F1 C1 28(2) . . ?
F3A F3 C1 80.5(10) . . ?
F3A F3 F1A 114.2(10) . . ?
C1 F3 F1A 40.0(7) . . ?
F1 F1A C1 132(4) . . ?
F1 F1A F3 126(2) . . ?
C1 F1A F3 57.7(10) . . ?
F3 F3A C1 62.2(9) . . ?
O1 C2 C3 129.5(6) . . ?
O1 C2 C1 112.5(7) . . ?
C3 C2 C1 118.0(6) . . ?
C2 C3 C4 120.8(5) . . ?
O2 C4 C3 128.6(6) . . ?
O2 C4 C5 114.7(8) . . ?
C3 C4 C5 116.8(7) . . ?
F5 C5 F6 35.5(8) . . ?
F5 C5 F5A 122.7(17) . . ?
F6 C5 F5A 117.5(10) . . ?
F5 C5 F4A 133.2(16) . . ?
F6 C5 F4A 119.3(9) . . ?
F5A C5 F4A 14.0(11) . . ?
F5 C5 F4 101.7(12) . . ?
F6 C5 F4 67.6(7) . . ?
F5A C5 F4 98.8(9) . . ?
F4A C5 F4 87.0(9) . . ?
F5 C5 C4 109.9(10) . . ?
F6 C5 C4 125.6(8) . . ?
F5A C5 C4 116.9(9) . . ?
F4A C5 C4 112.9(9) . . ?
F4 C5 C4 102.3(9) . . ?
C5 F4 F6 43.0(4) . . ?
F6 F5 C5 88.3(15) . . ?
F6 F5 F6A 140.4(18) . . ?
C5 F5 F6A 88.3(16) . . ?
F6 F5 F5A 89.8(14) . . ?
C5 F5 F5A 31.1(10) . . ?
F6A F5 F5A 68.2(8) . . ?
F5 F6 C5 56.2(13) . . ?
F5 F6 F4 123.3(15) . . ?
C5 F6 F4 69.5(8) . . ?
C5 F5A F5 26.2(8) . . ?
C4 O2 Cu1 124.7(5) . . ?
O4 Cu2 O4 180.0(3) . 2_587 ?
O4 Cu2 O3 89.81(15) . 2_587 ?
O4 Cu2 O3 90.19(15) 2_587 2_587 ?
O4 Cu2 O3 90.19(15) . . ?
O4 Cu2 O3 89.81(15) 2_587 . ?
O3 Cu2 O3 179.999(2) 2_587 . ?
O4 Cu2 N3 93.98(12) . 2_587 ?
O4 Cu2 N3 86.02(12) 2_587 2_587 ?
O3 Cu2 N3 90.25(12) 2_587 2_587 ?
O3 Cu2 N3 89.75(12) . 2_587 ?
O4 Cu2 N3 86.02(12) . . ?
O4 Cu2 N3 93.98(12) 2_587 . ?
O3 Cu2 N3 89.75(12) 2_587 . ?
O3 Cu2 N3 90.25(12) . . ?
N3 Cu2 N3 180.000(1) 2_587 . ?
C7 O3 Cu2 122.9(4) . . ?
F8A C6 F7 90.4(11) . . ?
F8A C6 F9 128.9(11) . . ?
F7 C6 F9 110.8(9) . . ?
F8A C6 F9A 107.2(11) . . ?
F7 C6 F9A 105.7(8) . . ?
F9 C6 F9A 23.7(7) . . ?
F8A C6 F7A 117.3(11) . . ?
F7 C6 F7A 28.9(6) . . ?
F9 C6 F7A 98.1(9) . . ?
F9A C6 F7A 104.8(8) . . ?
F8A C6 C7 107.1(8) . . ?
F7 C6 C7 121.6(7) . . ?
F9 C6 C7 100.1(7) . . ?
F9A C6 C7 120.0(7) . . ?
F7A C6 C7 101.0(7) . . ?
F8A C6 F8 16.4(8) . . ?
F7 C6 F8 95.2(7) . . ?
F9 C6 F8 112.8(8) . . ?
F9A C6 F8 90.9(8) . . ?
F7A C6 F8 123.9(8) . . ?
C7 C6 F8 117.0(6) . . ?
F7A F7 C6 81.8(18) . . ?
F7A F7 F8A 118(2) . . ?
C6 F7 F8A 38.7(6) . . ?
F8A F8 C6 31.0(18) . . ?
F9A F9 C6 83(2) . . ?
F7 F7A C6 69.3(18) . . ?
F8 F8A C6 133(2) . . ?
F8 F8A F7 126(2) . . ?
C6 F8A F7 50.9(8) . . ?
F9 F9A C6 72.9(19) . . ?
O3 C7 C8 127.6(6) . . ?
O3 C7 C6 116.4(6) . . ?
C8 C7 C6 116.1(5) . . ?
C9 C8 C7 122.7(5) . . ?
O4 C9 C8 130.1(5) . . ?
O4 C9 C10 113.9(7) . . ?
C8 C9 C10 115.9(6) . . ?
F10 C10 F11 82.2(9) . . ?
F10 C10 F11A 121.1(12) . . ?
F11 C10 F11A 92.8(9) . . ?
F10 C10 C9 115.5(9) . . ?
F11 C10 C9 139.2(11) . . ?
F11A C10 C9 106.0(7) . . ?
F10 C10 F12A 111.3(9) . . ?
F11 C10 F12A 34.9(7) . . ?
F11A C10 F12A 93.5(8) . . ?
C9 C10 F12A 106.7(8) . . ?
F10 C10 F10A 75.2(11) . . ?
F11 C10 F10A 107.3(10) . . ?
F11A C10 F10A 50.4(6) . . ?
C9 C10 F10A 112.6(6) . . ?
F12A C10 F10A 132.1(7) . . ?
F10 C10 F12 11.3(7) . . ?
F11 C10 F12 92.1(9) . . ?
F11A C10 F12 126.3(10) . . ?
C9 C10 F12 104.3(6) . . ?
F12A C10 F12 118.5(7) . . ?
F10A C10 F12 77.2(9) . . ?
F12 F10 C10 153.0(16) . . ?
F12 F10 F11 150.6(17) . . ?
C10 F10 F11 50.8(6) . . ?
F12 F10 F10A 114.2(18) . . ?
C10 F10 F10A 67.2(9) . . ?
F11 F10 F10A 90.1(8) . . ?
F12A F11 C10 101.2(13) . . ?
F12A F11 F10 137.1(12) . . ?
C10 F11 F10 47.0(7) . . ?
F12A F11 F11A 98.8(12) . . ?
C10 F11 F11A 49.9(7) . . ?
F10 F11 F11A 81.4(7) . . ?
F10 F12 C10 15.6(9) . . ?
F11A F10A C10 57.3(7) . . ?
F11A F10A F10 92.3(8) . . ?
C10 F10A F10 37.6(5) . . ?
F10A F11A C10 72.2(8) . . ?
F10A F11A F11 87.6(8) . . ?
C10 F11A F11 37.3(4) . . ?
F11 F12A C10 44.0(8) . . ?
C9 O4 Cu2 125.7(4) . . ?
N1 O01 Cu1 136.9(2) . . ?
O01 N1 C07 125.6(4) . . ?
O01 N1 C01 121.5(4) . . ?
C07 N1 C01 112.8(4) . . ?
N1 C01 C02 108.8(4) . . ?
N1 C01 C03 106.4(4) . . ?
C02 C01 C03 110.8(5) . . ?
N1 C01 C04 101.0(4) . . ?
C02 C01 C04 115.0(4) . . ?
C03 C01 C04 113.9(4) . . ?
N2 C04 C06 109.2(3) . . ?
N2 C04 C05 105.9(4) . . ?
C06 C04 C05 110.4(4) . . ?
N2 C04 C01 100.8(4) . . ?
C06 C04 C01 115.2(4) . . ?
C05 C04 C01 114.3(4) . . ?
O02 N2 C07 125.8(4) . . ?
O02 N2 C04 121.5(4) . . ?
C07 N2 C04 112.2(3) . . ?
N1 C07 N2 109.3(4) . . ?
N1 C07 C08 125.7(4) . . ?
N2 C07 C08 125.0(4) . . ?
C010 C08 C09 104.7(4) . . ?
C010 C08 C07 126.8(4) . . ?
C09 C08 C07 128.5(4) . . ?
N3 C09 C08 111.6(4) . . ?
C09 N3 N4 104.3(4) . . ?
C09 N3 Cu2 121.5(3) . . ?
N4 N3 Cu2 134.0(3) . . ?
C010 N4 N3 112.1(4) . . ?
C010 N4 C041 127.4(4) . . ?
N3 N4 C041 120.5(4) . . ?
N4 C041 C042 114.1(4) . . ?
C041 C042 C043 112.0(5) . . ?
C044 C043 C042 112.4(6) . . ?
N4 C010 C08 107.3(4) . . ?
C11S O1S C11S 179.997(6) 2_476 . ?
C11S O1S C21S 120.2(10) 2_476 2_476 ?
C11S O1S C21S 59.8(10) . 2_476 ?
C11S O1S C21S 59.8(10) 2_476 . ?
C11S O1S C21S 120.2(10) . . ?
C21S O1S C21S 179.998(6) 2_476 . ?
O1S C11S C21S 70.4(8) . 2_476 ?
O1S C11S C12S 114.1(14) . . ?
C21S C11S C12S 43.7(14) 2_476 . ?
O1S C11S C22S 127.1(15) . 2_476 ?
C21S C11S C22S 58.6(11) 2_476 2_476 ?
C12S C11S C22S 17.8(14) . 2_476 ?
C22S C12S C21S 122(3) 2_476 2_476 ?
C22S C12S C11S 78(3) 2_476 . ?
C21S C12S C11S 56.9(12) 2_476 . ?
C12S C21S C22S 16.7(15) 2_476 . ?
C12S C21S O1S 129(2) 2_476 . ?
C22S C21S O1S 116.3(16) . . ?
C12S C21S C11S 79.4(18) 2_476 2_476 ?
C22S C21S C11S 68.0(14) . 2_476 ?
O1S C21S C11S 49.8(8) . 2_476 ?
C12S C22S C21S 41(3) 2_476 . ?
C12S C22S C11S 84(3) 2_476 2_476 ?
C21S C22S C11S 53.5(10) . 2_476 ?
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 O2 1.924(3) 2_576 ?
Cu1 O2 1.924(3) . ?
Cu1 O1 1.933(4) 2_576 ?
Cu1 O1 1.933(3) . ?
Cu1 O01 2.443(3) . ?
O1 C2 1.255(6) . ?
C1 F1A 0.997(15) . ?
C1 F2A 1.148(18) . ?
C1 F3 1.310(10) . ?
C1 F2 1.408(13) . ?
C1 F3A 1.461(12) . ?
C1 C2 1.518(11) . ?
C1 F1 1.576(15) . ?
F1 F1A 0.722(19) . ?
F3 F3A 0.898(12) . ?
F3 F1A 1.537(18) . ?
C2 C3 1.355(10) . ?
C3 C4 1.378(11) . ?
C4 O2 1.249(7) . ?
C4 C5 1.521(10) . ?
C5 F5 1.013(13) . ?
C5 F6 1.218(10) . ?
C5 F5A 1.185(14) . ?
C5 F4A 1.270(12) . ?
C5 F4 1.673(15) . ?
F4 F6 1.651(13) . ?
F5 F6 0.709(12) . ?
F5 F6A 1.589(17) . ?
F5 F5A 1.93(2) . ?
Cu2 O4 1.931(3) . ?
Cu2 O4 1.931(3) 2_587 ?
Cu2 O3 2.103(4) 2_587 ?
Cu2 O3 2.103(4) . ?
Cu2 N3 2.282(4) 2_587 ?
Cu2 N3 2.282(4) . ?
O3 C7 1.239(5) . ?
C6 F8A 1.072(13) . ?
C6 F7 1.331(12) . ?
C6 F9 1.324(12) . ?
C6 F9A 1.377(11) . ?
C6 F7A 1.407(15) . ?
C6 C7 1.516(10) . ?
C6 F8 1.533(13) . ?
F7 F7A 0.686(14) . ?
F7 F8A 1.715(18) . ?
F8 F8A 0.588(13) . ?
F9 F9A 0.557(15) . ?
C7 C8 1.399(9) . ?
C8 C9 1.355(9) . ?
C9 O4 1.257(6) . ?
C9 C10 1.504(9) . ?
C10 F10 1.004(11) . ?
C10 F11 1.063(10) . ?
C10 F11A 1.342(10) . ?
C10 F12A 1.503(12) . ?
C10 F10A 1.518(13) . ?
C10 F12 1.690(13) . ?
F10 F12 0.732(9) . ?
F10 F11 1.360(12) . ?
F10 F10A 1.593(14) . ?
F11 F12A 0.876(10) . ?
F11 F11A 1.752(14) . ?
F10A F11A 1.229(13) . ?
O01 N1 1.296(4) . ?
N1 C07 1.322(5) . ?
N1 C01 1.500(6) . ?
C01 C02 1.531(7) . ?
C01 C03 1.525(7) . ?
C01 C04 1.558(6) . ?
C04 N2 1.493(6) . ?
C04 C06 1.513(7) . ?
C04 C05 1.519(6) . ?
N2 O02 1.279(4) . ?
N2 C07 1.346(6) . ?
C07 C08 1.442(6) . ?
C08 C010 1.374(6) . ?
C08 C09 1.402(6) . ?
C09 N3 1.325(6) . ?
N3 N4 1.368(5) . ?
N4 C010 1.332(6) . ?
N4 C041 1.465(6) . ?
C041 C042 1.474(7) . ?
C042 C043 1.546(8) . ?
C043 C044 1.496(9) . ?
O1S C11S 1.214(9) 2_476 ?
O1S C11S 1.214(9) . ?
O1S C21S 1.498(17) 2_476 ?
O1S C21S 1.498(17) . ?
C11S C21S 1.37(2) 2_476 ?
C11S C12S 1.612(16) . ?
C11S C22S 1.59(2) 2_476 ?
C12S C22S 0.50(4) 2_476 ?
C12S C21S 1.13(3) 2_476 ?
C21S C12S 1.13(3) 2_476 ?
C21S C22S 1.459(18) . ?
C21S C11S 1.37(2) 2_476 ?
C22S C12S 0.50(4) 2_476 ?
C22S C11S 1.59(2) 2_476 ?
