#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306247.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_4306247
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            'C28 H33 Cu F12 N4 O6'
_chemical_formula_weight         813.12
_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)) octene 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                98.260(3)
_cell_angle_beta                 96.986(4)
_cell_angle_gamma                111.960(3)
_cell_formula_units_Z            2
_cell_length_a                   11.085(2)
_cell_length_b                   13.350(3)
_cell_length_c                   13.405(3)
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.52
_cell_volume                     1787.2(7)
_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      240(2)
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7724
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.351
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+1.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                4555
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_47.cif
_cod_data_source_block           C8en240
_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        1787.3(6)
_cod_database_code               4306247
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 0.0000 0.5000 0.04202(17) Uani 1 2 d S . .
O1 O 0.1038(2) -0.0608(2) 0.41969(19) 0.0486(7) Uani 1 1 d . . .
C1 C 0.2446(5) -0.1460(4) 0.3774(4) 0.0757(14) Uani 1 1 d . . .
F1 F 0.1318(7) -0.2416(7) 0.3255(7) 0.112(3) Uani 0.50 1 d P . .
F2 F 0.3248(8) -0.1847(8) 0.4124(6) 0.130(3) Uani 0.50 1 d P . .
F3 F 0.2735(10) -0.0978(8) 0.3034(7) 0.128(3) Uani 0.50 1 d P . .
F1A F 0.1968(12) -0.2447(7) 0.3712(9) 0.147(4) Uani 0.50 1 d P . .
F2A F 0.2373(11) -0.1200(10) 0.2922(6) 0.131(4) Uani 0.50 1 d P . .
F3A F 0.3806(8) -0.1099(8) 0.4050(7) 0.122(3) Uani 0.50 1 d P . .
C2 C 0.1968(4) -0.0827(3) 0.4575(3) 0.0521(10) Uani 1 1 d . . .
C3 C 0.2566(4) -0.0596(4) 0.5588(3) 0.0626(11) Uani 1 1 d . . .
H3A H 0.3261 -0.0807 0.5761 0.075 Uiso 1 1 calc R . .
C4 C 0.2172(4) -0.0063(3) 0.6353(3) 0.0507(10) Uani 1 1 d . . .
C5 C 0.2916(5) 0.0186(5) 0.7457(4) 0.0752(14) Uani 1 1 d . . .
F4 F 0.3325(8) 0.1235(7) 0.7893(5) 0.082(2) Uani 0.50 1 d P . .
F5 F 0.4002(8) 0.0003(11) 0.7516(8) 0.147(5) Uani 0.50 1 d P . .
F6 F 0.2128(9) -0.0352(7) 0.8044(6) 0.125(4) Uani 0.50 1 d P . .
F4A F 0.3624(11) -0.0345(8) 0.7597(7) 0.113(3) Uani 0.50 1 d P . .
F5A F 0.3726(16) 0.1203(11) 0.7694(11) 0.203(8) Uani 0.50 1 d P . .
F6A F 0.2127(13) -0.0032(16) 0.8044(8) 0.208(6) Uani 0.50 1 d P . .
O2 O 0.1254(2) 0.0269(2) 0.62728(19) 0.0499(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 1.0000 0.05066(18) Uani 1 2 d S . .
O3 O 0.5308(3) 0.6400(2) 0.9548(2) 0.0534(7) Uani 1 1 d . . .
C6 C 0.5330(6) 0.8119(4) 0.9487(4) 0.0780(15) Uani 1 1 d . . .
F7 F 0.5046(6) 0.8890(4) 1.0008(5) 0.0747(16) Uani 0.50 1 d P . .
F8 F 0.4804(8) 0.8006(6) 0.8525(4) 0.086(2) Uani 0.50 1 d P . .
F9 F 0.6629(5) 0.8511(4) 0.9569(6) 0.0740(17) Uani 0.50 1 d P . .
F7A F 0.451(2) 0.8355(16) 0.917(3) 0.464(16) Uani 0.50 1 d P . .
F8A F 0.560(3) 0.8124(11) 0.8742(13) 0.344(9) Uani 0.50 1 d P . .
F9A F 0.583(3) 0.8890(10) 1.0034(10) 0.360(16) Uani 0.50 1 d P . .
C7 C 0.4780(4) 0.7039(3) 0.9837(3) 0.0530(10) Uani 1 1 d . . .
C8 C 0.3794(4) 0.6860(3) 1.0416(3) 0.0581(10) Uani 1 1 d . . .
H8A H 0.3494 0.7415 1.0587 0.070 Uiso 1 1 calc R . .
C9 C 0.3246(4) 0.5888(3) 1.0748(3) 0.0492(10) Uani 1 1 d . . .
C10 C 0.2100(4) 0.5719(4) 1.1336(4) 0.0677(12) Uani 1 1 d . . .
F10 F 0.1990(10) 0.6709(8) 1.1584(9) 0.154(4) Uani 0.50 1 d P . .
F11 F 0.2237(8) 0.5329(8) 1.2091(7) 0.123(3) Uani 0.50 1 d P . .
F12 F 0.1019(8) 0.5100(11) 1.0717(8) 0.146(5) Uani 0.50 1 d P . .
F10A F 0.2480(9) 0.5786(10) 1.2292(6) 0.120(4) Uani 0.50 1 d P . .
F11A F 0.1145(9) 0.4705(8) 1.1028(9) 0.126(4) Uani 0.50 1 d P . .
F12A F 0.1503(7) 0.6337(7) 1.1273(8) 0.094(2) Uani 0.50 1 d P . .
O4 O 0.3536(2) 0.5062(2) 1.0619(2) 0.0500(7) Uani 1 1 d . . .
O01 O 0.0962(2) 0.1826(2) 0.4819(2) 0.0538(7) Uani 1 1 d . . .
N1 N 0.2185(3) 0.2329(2) 0.4746(2) 0.0454(8) Uani 1 1 d . . .
C01 C 0.2590(4) 0.2488(3) 0.3737(3) 0.0511(10) Uani 1 1 d . . .
C02 C 0.2213(5) 0.3408(4) 0.3439(4) 0.0725(13) Uani 1 1 d . . .
H02A H 0.1266 0.3142 0.3254 0.109 Uiso 1 1 calc R . .
H02B H 0.2603 0.3639 0.2866 0.109 Uiso 1 1 calc R . .
H02C H 0.2532 0.4022 0.4011 0.109 Uiso 1 1 calc R . .
C03 C 0.1879(5) 0.1430(4) 0.2929(3) 0.0693(13) Uani 1 1 d . . .
H03A H 0.0949 0.1272 0.2785 0.104 Uiso 1 1 calc R . .
H03B H 0.2009 0.0832 0.3180 0.104 Uiso 1 1 calc R . .
H03C H 0.2230 0.1517 0.2312 0.104 Uiso 1 1 calc R . .
C04 C 0.4112(4) 0.2847(3) 0.4048(3) 0.0517(10) Uani 1 1 d . . .
C05 C 0.4550(5) 0.1894(4) 0.3989(3) 0.0653(12) Uani 1 1 d . . .
H05A H 0.5497 0.2178 0.4191 0.098 Uiso 1 1 calc R . .
H05B H 0.4289 0.1474 0.3297 0.098 Uiso 1 1 calc R . .
H05C H 0.4144 0.1428 0.4440 0.098 Uiso 1 1 calc R . .
C06 C 0.4951(5) 0.3736(4) 0.3537(3) 0.0703(13) Uani 1 1 d . . .
H06A H 0.5872 0.3906 0.3775 0.105 Uiso 1 1 calc R . .
H06B H 0.4780 0.4387 0.3708 0.105 Uiso 1 1 calc R . .
H06C H 0.4732 0.3476 0.2806 0.105 Uiso 1 1 calc R . .
N2 N 0.4311(3) 0.3312(2) 0.5171(2) 0.0471(8) Uani 1 1 d . . .
O02 O 0.5462(3) 0.3894(2) 0.5714(2) 0.0624(8) Uani 1 1 d . . .
C07 C 0.3180(3) 0.2930(3) 0.5534(3) 0.0425(9) Uani 1 1 d . . .
C08 C 0.3067(3) 0.3155(3) 0.6594(3) 0.0432(9) Uani 1 1 d . . .
C09 C 0.4064(4) 0.3804(3) 0.7444(3) 0.0480(10) Uani 1 1 d . . .
H09A H 0.4956 0.4154 0.7415 0.058 Uiso 1 1 calc R . .
N3 N 0.3574(3) 0.3854(3) 0.8292(2) 0.0502(8) Uani 1 1 d . . .
N4 N 0.2259(3) 0.3206(3) 0.8000(2) 0.0561(9) Uani 1 1 d . . .
C041 C 0.1384(5) 0.3029(4) 0.8750(4) 0.0777(15) Uani 1 1 d . . .
H04A H 0.1897 0.3472 0.9415 0.093 Uiso 1 1 calc R . .
H04B H 0.0703 0.3294 0.8556 0.093 Uiso 1 1 calc R . .
C042 C 0.0763(7) 0.1923(6) 0.8850(5) 0.126(2) Uani 1 1 d . . .
H04C H 0.1423 0.1617 0.8972 0.151 Uiso 1 1 calc R . .
H04D H 0.0143 0.1486 0.8221 0.151 Uiso 1 1 calc R . .
C043 C -0.0008(9) 0.1874(8) 0.9792(8) 0.190(4) Uani 1 1 d D . .
H04E H 0.0546 0.1858 1.0402 0.229 Uiso 1 1 calc R . .
H04F H -0.0191 0.2531 0.9930 0.229 Uiso 1 1 calc R . .
C044 C -0.1112(15) 0.1007(14) 0.9587(12) 0.329(11) Uani 1 1 d D . .
H04G H -0.1576 0.1012 1.0146 0.494 Uiso 1 1 calc R . .
H04H H -0.0928 0.0355 0.9492 0.494 Uiso 1 1 calc R . .
H04I H -0.1650 0.1010 0.8970 0.494 Uiso 1 1 calc R . .
C010 C 0.1923(4) 0.2788(3) 0.7000(3) 0.0534(11) Uani 1 1 d . . .
H01A H 0.1076 0.2332 0.6637 0.064 Uiso 1 1 calc R . .
C1S C 0.155(2) 0.6607(18) 0.781(3) 0.239(16) Uani 0.50 1 d PD . .
C2S C 0.136(3) 0.559(3) 0.7079(18) 0.266(19) Uani 0.50 1 d PD . .
C3S C 0.097(3) 0.498(2) 0.599(2) 0.266(19) Uani 0.50 1 d PD . .
C4S C 0.024(3) 0.559(2) 0.551(2) 0.51(4) Uani 0.50 1 d PD . .
C5S C -0.016(3) 0.491(2) 0.444(2) 0.240(17) Uani 0.50 1 d PD . .
C6S C -0.130(2) 0.384(2) 0.396(2) 0.40(2) Uani 0.50 1 d PD . .
C7S C -0.112(3) 0.374(3) 0.287(2) 0.50(5) Uani 0.50 1 d PD . .
C8S C -0.164(2) 0.438(2) 0.2248(17) 0.158(8) 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
O2 Cu1 O2 180.0 2_556 . ?
O2 Cu1 O1 90.95(11) 2_556 2_556 ?
O2 Cu1 O1 89.05(11) . 2_556 ?
O2 Cu1 O1 89.05(11) 2_556 . ?
O2 Cu1 O1 90.95(11) . . ?
O1 Cu1 O1 180.0 2_556 . ?
O2 Cu1 O01 92.90(10) 2_556 2_556 ?
O2 Cu1 O01 87.10(10) . 2_556 ?
O1 Cu1 O01 98.70(10) 2_556 2_556 ?
O1 Cu1 O01 81.30(10) . 2_556 ?
O2 Cu1 O01 87.10(10) 2_556 . ?
O2 Cu1 O01 92.90(10) . . ?
O1 Cu1 O01 81.30(10) 2_556 . ?
O1 Cu1 O01 98.70(10) . . ?
O01 Cu1 O01 180.0 2_556 . ?
C2 O1 Cu1 124.7(3) . . ?
F1A C1 F2A 112.6(9) . . ?
F1A C1 F2 65.6(7) . . ?
F2A C1 F2 124.9(8) . . ?
F1A C1 F3 125.6(8) . . ?
F2A C1 F3 18.0(7) . . ?
F2 C1 F3 115.7(8) . . ?
F1A C1 F3A 107.8(8) . . ?
F2A C1 F3A 99.5(8) . . ?
F2 C1 F3A 43.5(6) . . ?
F3 C1 F3A 83.2(7) . . ?
F1A C1 F1 39.3(7) . . ?
F2A C1 F1 82.8(7) . . ?
F2 C1 F1 103.4(7) . . ?
F3 C1 F1 100.2(7) . . ?
F3A C1 F1 140.5(7) . . ?
F1A C1 C2 113.5(7) . . ?
F2A C1 C2 113.9(7) . . ?
F2 C1 C2 116.1(5) . . ?
F3 C1 C2 112.6(6) . . ?
F3A C1 C2 108.3(5) . . ?
F1 C1 C2 106.5(5) . . ?
F1A F1 C1 57.6(7) . . ?
F1A F1 F2A 94.0(10) . . ?
C1 F1 F2A 44.3(4) . . ?
F3A F2 C1 74.9(8) . . ?
F3A F2 F1A 128.2(11) . . ?
C1 F2 F1A 55.3(5) . . ?
C1 F3 F3A 51.2(5) . . ?
F1 F1A C1 83.1(10) . . ?
F1 F1A F2 138.9(13) . . ?
C1 F1A F2 59.1(6) . . ?
C1 F2A F1 52.9(6) . . ?
F2 F3A C1 61.7(7) . . ?
F2 F3A F3 98.4(8) . . ?
C1 F3A F3 45.6(4) . . ?
O1 C2 C3 128.3(4) . . ?
O1 C2 C1 113.2(4) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 122.2(4) . . ?
O2 C4 C3 128.1(4) . . ?
O2 C4 C5 113.3(4) . . ?
C3 C4 C5 118.6(4) . . ?
F6A C5 F4A 106.9(10) . . ?
F6A C5 F5A 111.6(12) . . ?
F4A C5 F5A 104.9(10) . . ?
F6A C5 F5 125.9(9) . . ?
F4A C5 F5 23.8(8) . . ?
F5A C5 F5 83.7(10) . . ?
F6A C5 F4 88.3(10) . . ?
F4A C5 F4 121.5(7) . . ?
F5A C5 F4 24.7(10) . . ?
F5 C5 F4 104.3(8) . . ?
F6A C5 F6 18.8(11) . . ?
F4A C5 F6 90.2(8) . . ?
F5A C5 F6 125.9(10) . . ?
F5 C5 F6 111.7(8) . . ?
F4 C5 F6 104.7(7) . . ?
F6A C5 C4 110.1(7) . . ?
F4A C5 C4 114.4(6) . . ?
F5A C5 C4 108.9(8) . . ?
F5 C5 C4 112.8(6) . . ?
F4 C5 C4 111.9(5) . . ?
F6 C5 C4 111.0(5) . . ?
F5A F4 C5 74.2(18) . . ?
F5A F4 F6A 116(2) . . ?
C5 F4 F6A 43.8(5) . . ?
F4A F5 C5 72.1(19) . . ?
F4A F5 F5A 115(2) . . ?
C5 F5 F5A 47.5(7) . . ?
F5 F4A C5 84(2) . . ?
F4 F5A C5 81(2) . . ?
F4 F5A F5 121(2) . . ?
C5 F5A F5 48.9(6) . . ?
C5 F6A F4 47.9(7) . . ?
C4 O2 Cu1 124.9(2) . . ?
O4 Cu2 O4 179.997(2) . 2_667 ?
O4 Cu2 O3 92.26(11) . . ?
O4 Cu2 O3 87.74(11) 2_667 . ?
O4 Cu2 O3 87.74(11) . 2_667 ?
O4 Cu2 O3 92.26(11) 2_667 2_667 ?
O3 Cu2 O3 179.999(1) . 2_667 ?
O4 Cu2 N3 94.96(11) . . ?
O4 Cu2 N3 85.04(11) 2_667 . ?
O3 Cu2 N3 92.88(11) . . ?
O3 Cu2 N3 87.12(11) 2_667 . ?
C7 O3 Cu2 124.0(3) . . ?
F8A C6 F9A 114.8(14) . . ?
F8A C6 F7A 87(2) . . ?
F9A C6 F7A 93.1(19) . . ?
F8A C6 F7 125.0(10) . . ?
F9A C6 F7 40.9(17) . . ?
F7A C6 F7 57.6(18) . . ?
F8A C6 F8 39.6(15) . . ?
F9A C6 F8 125.5(10) . . ?
F7A C6 F8 51.3(19) . . ?
F7 C6 F8 105.4(7) . . ?
F8A C6 F9 69.1(15) . . ?
F9A C6 F9 67.3(17) . . ?
F7A C6 F9 136.0(11) . . ?
F7 C6 F9 107.3(5) . . ?
F8 C6 F9 107.8(7) . . ?
F8A C6 C7 119.4(8) . . ?
F9A C6 C7 121.1(8) . . ?
F7A C6 C7 111.0(10) . . ?
F7 C6 C7 112.3(5) . . ?
F8 C6 C7 110.7(5) . . ?
F9 C6 C7 112.9(5) . . ?
F9A F7 F7A 101.0(17) . . ?
F9A F7 C6 54.6(10) . . ?
F7A F7 C6 52.9(11) . . ?
F8A F8 F7A 103.7(16) . . ?
F8A F8 C6 54.8(10) . . ?
F7A F8 C6 55.0(12) . . ?
C6 F9 F8A 47.1(7) . . ?
C6 F9 F9A 47.7(7) . . ?
F8A F9 F9A 83.8(11) . . ?
F7 F7A C6 69.6(15) . . ?
F7 F7A F8 136(2) . . ?
C6 F7A F8 73.7(19) . . ?
F7 F7A F9A 32.2(13) . . ?
C6 F7A F9A 42.4(11) . . ?
F8 F7A F9A 104(2) . . ?
F7 F7A F8A 103.7(18) . . ?
C6 F7A F8A 45.5(12) . . ?
F8 F7A F8A 32.8(13) . . ?
F9A F7A F8A 71.6(15) . . ?
F8 F8A C6 85.6(18) . . ?
F8 F8A F9 147.0(18) . . ?
C6 F8A F9 63.8(11) . . ?
F8 F8A F7A 43.5(16) . . ?
C6 F8A F7A 48.0(12) . . ?
F9 F8A F7A 103.6(15) . . ?
F7 F9A C6 84.5(16) . . ?
F7 F9A F9 147.1(14) . . ?
C6 F9A F9 64.9(13) . . ?
F7 F9A F7A 46.8(16) . . ?
C6 F9A F7A 44.5(11) . . ?
F9 F9A F7A 100.3(16) . . ?
O3 C7 C8 127.8(4) . . ?
O3 C7 C6 112.7(4) . . ?
C8 C7 C6 119.5(4) . . ?
C9 C8 C7 122.1(4) . . ?
O4 C9 C8 128.4(4) . . ?
O4 C9 C10 112.2(4) . . ?
C8 C9 C10 119.3(4) . . ?
F11 C10 F12A 123.3(8) . . ?
F11 C10 F12 110.9(8) . . ?
F12A C10 F12 77.0(8) . . ?
F11 C10 F10A 26.4(8) . . ?
F12A C10 F10A 107.0(8) . . ?
F12 C10 F10A 131.4(8) . . ?
F11 C10 F11A 79.4(7) . . ?
F12A C10 F11A 104.0(7) . . ?
F12 C10 F11A 33.7(8) . . ?
F10A C10 F11A 103.8(9) . . ?
F11 C10 F10 112.0(8) . . ?
F12A C10 F10 27.3(6) . . ?
F12 C10 F10 104.4(9) . . ?
F10A C10 F10 88.6(8) . . ?
F11A C10 F10 129.2(7) . . ?
F11 C10 C9 112.6(6) . . ?
F12A C10 C9 117.4(6) . . ?
F12 C10 C9 108.3(6) . . ?
F10A C10 C9 111.5(6) . . ?
F11A C10 C9 112.0(5) . . ?
F10 C10 C9 108.3(6) . . ?
F12A F10 C10 64.9(13) . . ?
F10A F11 C10 82.4(18) . . ?
F10A F11 F11A 131(2) . . ?
C10 F11 F11A 53.4(6) . . ?
F11A F12 C10 77.5(11) . . ?
F11A F12 F12A 117.5(15) . . ?
C10 F12 F12A 50.5(5) . . ?
F11 F10A C10 71.2(14) . . ?
F12 F11A C10 68.8(11) . . ?
F12 F11A F11 113.3(14) . . ?
C10 F11A F11 47.2(5) . . ?
F10 F12A C10 87.8(15) . . ?
F10 F12A F12 140.3(17) . . ?
C10 F12A F12 52.5(5) . . ?
C9 O4 Cu2 124.3(3) . . ?
N1 O01 Cu1 124.7(2) . . ?
O01 N1 C07 125.2(3) . . ?
O01 N1 C01 122.0(3) . . ?
C07 N1 C01 111.7(3) . . ?
N1 C01 C03 110.6(3) . . ?
N1 C01 C02 106.4(4) . . ?
C03 C01 C02 110.6(4) . . ?
N1 C01 C04 100.3(3) . . ?
C03 C01 C04 115.2(4) . . ?
C02 C01 C04 113.0(3) . . ?
N2 C04 C05 105.7(3) . . ?
N2 C04 C06 109.2(3) . . ?
C05 C04 C06 111.3(4) . . ?
N2 C04 C01 100.0(3) . . ?
C05 C04 C01 114.2(3) . . ?
C06 C04 C01 115.3(4) . . ?
O02 N2 C07 125.6(3) . . ?
O02 N2 C04 121.9(3) . . ?
C07 N2 C04 112.0(3) . . ?
N1 C07 N2 108.6(3) . . ?
N1 C07 C08 126.1(3) . . ?
N2 C07 C08 125.3(3) . . ?
C010 C08 C09 104.3(3) . . ?
C010 C08 C07 127.2(3) . . ?
C09 C08 C07 128.5(3) . . ?
N3 C09 C08 111.2(3) . . ?
C09 N3 N4 105.2(3) . . ?
C09 N3 Cu2 122.1(2) . . ?
N4 N3 Cu2 132.7(2) . . ?
C010 N4 N3 112.0(3) . . ?
C010 N4 C041 127.0(3) . . ?
N3 N4 C041 121.0(3) . . ?
C042 C041 N4 115.0(5) . . ?
C041 C042 C043 109.5(6) . . ?
C044 C043 C042 110.9(10) . . ?
N4 C010 C08 107.4(3) . . ?
C7S C1S C2S 43(3) 2_566 . ?
C7S C1S C8S 79(3) 2_566 2_566 ?
C2S C1S C8S 36.9(13) . 2_566 ?
C7S C1S C6S 22(3) 2_566 2_566 ?
C2S C1S C6S 46(2) . 2_566 ?
C8S C1S C6S 82(2) 2_566 2_566 ?
C7S C2S C8S 101(3) 2_566 2_566 ?
C7S C2S C1S 39(2) 2_566 . ?
C8S C2S C1S 63(2) 2_566 . ?
C7S C2S C6S 61(2) 2_566 2_566 ?
C8S C2S C6S 153(4) 2_566 2_566 ?
C1S C2S C6S 94(3) . 2_566 ?
C7S C2S C3S 109(3) 2_566 . ?
C8S C2S C3S 149(4) 2_566 . ?
C1S C2S C3S 147(3) . . ?
C6S C2S C3S 54.5(16) 2_566 . ?
C5S C3S C4S 22.4(19) 2_566 . ?
C5S C3S C6S 69.9(19) 2_566 2_566 ?
C4S C3S C6S 47.5(16) . 2_566 ?
C5S C3S C2S 113(3) 2_566 . ?
C4S C3S C2S 101(2) . . ?
C6S C3S C2S 69(2) 2_566 . ?
C5S C3S C7S 88(2) 2_566 2_566 ?
C4S C3S C7S 73.1(16) . 2_566 ?
C6S C3S C7S 46.2(13) 2_566 2_566 ?
C2S C3S C7S 27.8(16) . 2_566 ?
C5S C4S C3S 40(3) 2_566 . ?
C5S C4S C6S 104(4) 2_566 2_566 ?
C3S C4S C6S 65(2) . 2_566 ?
C5S C4S C4S 53(4) 2_566 2_566 ?
C3S C4S C4S 80(2) . 2_566 ?
C6S C4S C4S 130(3) 2_566 2_566 ?
C5S C4S C5S 73(5) 2_566 . ?
C3S C4S C5S 97(2) . . ?
C6S C4S C5S 132(3) 2_566 . ?
C4S C4S C5S 20.2(15) 2_566 . ?
C4S C5S C3S 118(4) 2_566 2_566 ?
C4S C5S C6S 51(3) 2_566 . ?
C3S C5S C6S 67(2) 2_566 . ?
C4S C5S C5S 82(5) 2_566 2_566 ?
C3S C5S C5S 125(4) 2_566 2_566 ?
C6S C5S C5S 114(3) . 2_566 ?
C4S C5S C4S 107(5) 2_566 . ?
C3S C5S C4S 111(3) 2_566 . ?
C6S C5S C4S 131(3) . . ?
C5S C5S C4S 25.3(16) 2_566 . ?
C3S C6S C5S 42.9(17) 2_566 . ?
C3S C6S C4S 67.7(18) 2_566 2_566 ?
C5S C6S C4S 24.9(18) . 2_566 ?
C3S C6S C2S 56.1(15) 2_566 2_566 ?
C5S C6S C2S 85(2) . 2_566 ?
C4S C6S C2S 105(2) 2_566 2_566 ?
C3S C6S C7S 89(2) 2_566 . ?
C5S C6S C7S 101(2) . . ?
C4S C6S C7S 107(3) 2_566 . ?
C2S C6S C7S 36.8(18) 2_566 . ?
C3S C6S C1S 95.4(18) 2_566 2_566 ?
C5S C6S C1S 113.7(18) . 2_566 ?
C4S C6S C1S 121(2) 2_566 2_566 ?
C2S C6S C1S 39.7(11) 2_566 2_566 ?
C7S C6S C1S 13.8(16) . 2_566 ?
C2S C7S C8S 36.8(16) 2_566 . ?
C2S C7S C1S 98(3) 2_566 2_566 ?
C8S C7S C1S 63(2) . 2_566 ?
C2S C7S C6S 82(3) 2_566 . ?
C8S C7S C6S 116(3) . . ?
C1S C7S C6S 144(4) 2_566 . ?
C2S C7S C3S 43(2) 2_566 2_566 ?
C8S C7S C3S 79.7(19) . 2_566 ?
C1S C7S C3S 141(3) 2_566 2_566 ?
C6S C7S C3S 45.1(17) . 2_566 ?
C7S C8S C2S 42(3) . 2_566 ?
C7S C8S C1S 38.3(19) . 2_566 ?
C2S C8S C1S 80(2) 2_566 2_566 ?
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 1.961(2) 2_556 ?
Cu1 O2 1.961(2) . ?
Cu1 O1 1.973(3) 2_556 ?
Cu1 O1 1.973(3) . ?
Cu1 O01 2.330(3) 2_556 ?
Cu1 O01 2.330(3) . ?
O1 C2 1.243(5) . ?
C1 F1A 1.207(9) . ?
C1 F2A 1.242(11) . ?
C1 F2 1.260(9) . ?
C1 F3 1.269(10) . ?
C1 F3A 1.383(9) . ?
C1 F1 1.419(9) . ?
C1 C2 1.536(6) . ?
F1 F1A 0.905(14) . ?
F1 F2A 1.765(15) . ?
F2 F3A 0.985(12) . ?
F2 F1A 1.338(13) . ?
F3 F3A 1.763(14) . ?
C2 C3 1.374(6) . ?
C3 C4 1.371(6) . ?
C4 O2 1.252(5) . ?
C4 C5 1.529(6) . ?
C5 F6A 1.229(13) . ?
C5 F4A 1.254(11) . ?
C5 F5A 1.282(13) . ?
C5 F5 1.311(12) . ?
C5 F4 1.316(10) . ?
C5 F6 1.326(10) . ?
F4 F5A 0.56(2) . ?
F4 F6A 1.774(19) . ?
F5 F4A 0.532(17) . ?
F5 F5A 1.73(2) . ?
Cu2 O4 1.933(3) . ?
Cu2 O4 1.933(3) 2_667 ?
Cu2 O3 1.968(3) . ?
Cu2 O3 1.968(3) 2_667 ?
Cu2 N3 2.527(3) . ?
O3 C7 1.248(5) . ?
C6 F8A 1.076(13) . ?
C6 F9A 1.078(12) . ?
C6 F7A 1.12(2) . ?
C6 F7 1.317(8) . ?
C6 F8 1.313(8) . ?
C6 F9 1.320(8) . ?
C6 C7 1.508(6) . ?
F7 F9A 0.87(3) . ?
F7 F7A 1.19(3) . ?
F8 F8A 0.84(3) . ?
F8 F7A 1.07(4) . ?
F9 F8A 1.37(2) . ?
F9 F9A 1.34(3) . ?
F7A F9A 1.60(3) . ?
F7A F8A 1.51(3) . ?
C7 C8 1.385(6) . ?
C8 C9 1.376(6) . ?
C9 O4 1.254(5) . ?
C9 C10 1.538(6) . ?
C10 F11 1.222(10) . ?
C10 F12A 1.242(9) . ?
C10 F12 1.276(9) . ?
C10 F10A 1.279(10) . ?
C10 F11A 1.336(10) . ?
C10 F10 1.371(11) . ?
F10 F12A 0.630(13) . ?
F11 F10A 0.574(17) . ?
F11 F11A 1.636(13) . ?
F12 F11A 0.759(18) . ?
F12 F12A 1.568(15) . ?
O01 N1 1.292(4) . ?
N1 C07 1.336(4) . ?
N1 C01 1.496(5) . ?
C01 C03 1.520(6) . ?
C01 C02 1.526(6) . ?
C01 C04 1.554(6) . ?
C04 N2 1.500(5) . ?
C04 C05 1.517(6) . ?
C04 C06 1.518(6) . ?
N2 O02 1.277(4) . ?
N2 C07 1.345(5) . ?
C07 C08 1.440(5) . ?
C08 C010 1.387(5) . ?
C08 C09 1.402(5) . ?
C09 N3 1.323(5) . ?
N3 N4 1.359(4) . ?
N4 C010 1.325(5) . ?
N4 C041 1.463(5) . ?
C041 C042 1.412(8) . ?
C042 C043 1.604(10) . ?
C043 C044 1.296(13) . ?
C1S C7S 0.94(4) 2_566 ?
C1S C2S 1.487(19) . ?
C1S C8S 1.35(3) 2_566 ?
C1S C6S 2.32(4) 2_566 ?
C2S C7S 1.02(5) 2_566 ?
C2S C8S 0.91(3) 2_566 ?
C2S C6S 1.69(5) 2_566 ?
C2S C3S 1.495(19) . ?
C3S C5S 1.08(4) 2_566 ?
C3S C4S 1.498(19) . ?
C3S C6S 1.47(4) 2_566 ?
C3S C7S 2.07(5) 2_566 ?
C4S C5S 0.65(4) 2_566 ?
C4S C6S 1.19(3) 2_566 ?
C4S C4S 1.80(5) 2_566 ?
C4S C5S 1.501(19) . ?
C5S C4S 0.65(4) 2_566 ?
C5S C3S 1.08(4) 2_566 ?
C5S C6S 1.493(19) . ?
C5S C5S 1.45(5) 2_566 ?
C6S C3S 1.47(4) 2_566 ?
C6S C4S 1.19(3) 2_566 ?
C6S C2S 1.69(5) 2_566 ?
C6S C7S 1.49(2) . ?
C6S C1S 2.32(4) 2_566 ?
C7S C2S 1.02(5) 2_566 ?
C7S C8S 1.49(2) . ?
C7S C1S 0.94(4) 2_566 ?
C7S C3S 2.07(5) 2_566 ?
C8S C2S 0.91(3) 2_566 ?
C8S C1S 1.35(3) 2_566 ?
