#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306217.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_4306217
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                104.463(5)
_cell_angle_beta                 104.710(5)
_cell_angle_gamma                109.324(5)
_cell_formula_units_Z            2
_cell_length_a                   11.726(4)
_cell_length_b                   11.907(5)
_cell_length_c                   13.498(5)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.69
_cell_volume                     1601.0(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_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15398
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             806
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.897
_refine_ls_shift/su_mean         0.027
_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          0.1886
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                4525
_reflns_number_total             6470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_17.cif
_cod_data_source_block           est120
_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        1600.9(10)
_cod_original_formula_sum        'C26 H30 Cu F12 N4 O6.50'
_cod_database_code               4306217
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 0.0517(2) Uani 1 2 d S . .
O1 O -0.0938(3) 0.8750(3) 0.3541(3) 0.0576(9) Uani 1 1 d . . .
C1 C -0.2489(7) 0.6947(8) 0.2094(9) 0.106(3) Uani 1 1 d . . .
F1 F -0.2116(11) 0.7710(10) 0.1285(7) 0.103(3) Uani 0.50 1 d P . .
F2 F -0.1918(11) 0.6072(12) 0.1856(13) 0.068(3) Uani 0.50 1 d P . .
F3 F -0.3681(6) 0.6332(10) 0.1373(6) 0.084(3) Uani 0.50 1 d P . .
F1A F -0.2530(12) 0.7494(11) 0.1629(7) 0.100(3) Uani 0.50 1 d P . .
F2A F -0.1933(15) 0.6329(16) 0.1859(15) 0.119(7) Uani 0.50 1 d P . .
F3A F -0.3790(6) 0.6108(9) 0.1980(7) 0.088(3) Uani 0.50 1 d P . .
C2 C -0.1945(5) 0.7757(5) 0.3268(6) 0.076(2) Uani 1 1 d . . .
C3 C -0.2546(6) 0.7337(6) 0.3934(8) 0.116(3) Uani 1 1 d . . .
H3A H -0.3305 0.6554 0.3621 0.139 Uiso 1 1 calc R . .
C4 C -0.2091(7) 0.8003(5) 0.5019(8) 0.104(3) Uani 1 1 d D . .
C5 C -0.2802(11) 0.7458(7) 0.5709(12) 0.196(5) Uani 1 1 d D . .
F4 F -0.4409(7) 0.6737(9) 0.4675(7) 0.101(3) Uani 0.50 1 d P . .
F5 F -0.2845(13) 0.6574(15) 0.5678(12) 0.134(4) Uani 0.50 1 d P . .
F6 F -0.3331(8) 0.6341(7) 0.5560(8) 0.059(2) Uani 0.50 1 d P . .
F4A F -0.3231(9) 0.8219(10) 0.6177(11) 0.085(4) Uani 0.50 1 d P . .
F5A F -0.3060(11) 0.8167(11) 0.6278(8) 0.090(5) Uani 0.50 1 d P . .
F6A F -0.1621(6) 0.7732(7) 0.6984(5) 0.074(2) Uani 0.50 1 d P . .
O2 O -0.1111(4) 0.9018(3) 0.5584(4) 0.0703(11) Uani 1 1 d . . .
Cu2 Cu 0.0000 1.5000 1.0000 0.03135(19) Uani 1 2 d S . .
O3 O -0.1637(3) 1.3864(3) 1.0279(3) 0.0554(10) Uani 1 1 d . . .
C6 C -0.3823(6) 1.2866(9) 1.0035(6) 0.092(3) Uani 1 1 d . . .
F7 F -0.4404(8) 1.3251(7) 1.0671(7) 0.057(2) Uani 0.50 1 d P . .
F8 F -0.3443(8) 1.2025(7) 1.0676(7) 0.0558(19) Uani 0.50 1 d P . .
F9 F -0.4645(11) 1.2230(9) 0.9004(9) 0.075(3) Uani 0.50 1 d P . .
F7A F -0.4457(10) 1.3673(9) 1.0358(9) 0.091(4) Uani 0.50 1 d P . .
F8A F -0.3398(11) 1.2555(11) 1.0589(10) 0.100(4) Uani 0.50 1 d P . .
F9A F -0.4736(10) 1.1804(9) 0.9187(8) 0.058(3) Uani 0.50 1 d P . .
C7 C -0.2723(5) 1.3804(6) 0.9867(4) 0.0683(18) Uani 1 1 d . . .
C8 C -0.3088(6) 1.4494(9) 0.9260(5) 0.090(3) Uani 1 1 d . . .
H8A H -0.3980 1.4330 0.8982 0.108 Uiso 1 1 calc R . .
C9 C -0.2234(6) 1.5383(7) 0.9051(4) 0.0751(19) Uani 1 1 d . . .
C10 C -0.2796(10) 1.5999(11) 0.8362(6) 0.117(3) Uani 1 1 d . . .
F10 F -0.2309(7) 1.6986(7) 0.8682(6) 0.061(2) Uani 0.50 1 d P . .
F11 F -0.3583(8) 1.6246(9) 0.8147(7) 0.087(3) Uani 0.50 1 d P . .
F12 F -0.1747(9) 1.7655(9) 0.9055(9) 0.097(3) Uani 0.50 1 d P . .
F10A F -0.2013(11) 1.6401(12) 0.7612(8) 0.123(3) Uani 0.50 1 d P . .
F11A F -0.2998(7) 1.5351(7) 0.7332(5) 0.0637(17) Uani 0.50 1 d P . .
F12A F -0.4194(6) 1.5558(9) 0.8227(6) 0.072(2) Uani 0.50 1 d P . .
O4 O -0.1021(3) 1.5757(3) 0.9307(2) 0.0527(9) Uani 1 1 d . . .
O01 O -0.1719(3) 1.0693(3) 0.4586(3) 0.0510(9) Uani 1 1 d . . .
N1 N -0.1798(3) 1.1736(3) 0.4535(3) 0.0432(9) Uani 1 1 d . . .
C01 C -0.2056(5) 1.1979(4) 0.3496(4) 0.0491(12) Uani 1 1 d . . .
C02 C -0.3208(6) 1.0798(5) 0.2588(5) 0.0768(19) Uani 1 1 d . . .
H02A H -0.2957 1.0085 0.2428 0.115 Uiso 1 1 calc R . .
H02B H -0.3462 1.0990 0.1922 0.115 Uiso 1 1 calc R . .
H02C H -0.3942 1.0564 0.2833 0.115 Uiso 1 1 calc R . .
C03 C -0.0831(6) 1.2224(5) 0.3236(5) 0.0646(15) Uani 1 1 d . . .
H03A H -0.0716 1.1429 0.3036 0.097 Uiso 1 1 calc R . .
H03B H -0.0079 1.2875 0.3884 0.097 Uiso 1 1 calc R . .
H03C H -0.0906 1.2525 0.2620 0.097 Uiso 1 1 calc R . .
C04 C -0.2335(4) 1.3169(4) 0.3824(4) 0.0448(11) Uani 1 1 d . . .
C05 C -0.3761(5) 1.2877(5) 0.3551(5) 0.0562(13) Uani 1 1 d . . .
H05A H -0.3858 1.3678 0.3782 0.084 Uiso 1 1 calc R . .
H05B H -0.4117 1.2338 0.3938 0.084 Uiso 1 1 calc R . .
H05C H -0.4232 1.2426 0.2755 0.084 Uiso 1 1 calc R . .
C06 C -0.1706(5) 1.4209(4) 0.3427(4) 0.0477(11) Uani 1 1 d . . .
H06A H -0.1935 1.4923 0.3672 0.072 Uiso 1 1 calc R . .
H06B H -0.2017 1.3867 0.2621 0.072 Uiso 1 1 calc R . .
H06C H -0.0760 1.4509 0.3731 0.072 Uiso 1 1 calc R . .
N2 N -0.1741(3) 1.3635(3) 0.5039(3) 0.0390(8) Uani 1 1 d . . .
O02 O -0.1585(3) 1.4721(3) 0.5646(3) 0.0406(7) Uani 1 1 d . . .
C07 C -0.1570(4) 1.2724(4) 0.5386(4) 0.0386(10) Uani 1 1 d . . .
C08 C -0.1234(4) 1.2802(4) 0.6506(4) 0.0408(10) Uani 1 1 d . . .
C09 C -0.0890(4) 1.3848(4) 0.7451(4) 0.0398(10) Uani 1 1 d . . .
H09A H -0.0812 1.4669 0.7454 0.048 Uiso 1 1 calc R . .
N3 N -0.0689(4) 1.3551(4) 0.8336(3) 0.0443(9) Uani 1 1 d . . .
N4 N -0.0921(4) 1.2301(4) 0.7966(4) 0.0515(10) Uani 1 1 d . . .
C041 C -0.0848(6) 1.1608(5) 0.8714(6) 0.0655(15) Uani 1 1 d . . .
H04A H -0.0311 1.2231 0.9473 0.079 Uiso 1 1 calc R . .
H04B H -0.0409 1.1053 0.8519 0.079 Uiso 1 1 calc R . .
C042 C -0.2128(6) 1.0816(5) 0.8688(4) 0.0594(14) Uani 1 1 d . . .
H04C H -0.2628 1.0115 0.7960 0.071 Uiso 1 1 calc R . .
H04D H -0.2618 1.1343 0.8794 0.071 Uiso 1 1 calc R . .
C043 C -0.1980(7) 1.0249(6) 0.9595(5) 0.0725(18) Uani 1 1 d . . .
H04E H -0.1423 0.9787 0.9527 0.087 Uiso 1 1 calc R . .
H04F H -0.1545 1.0951 1.0324 0.087 Uiso 1 1 calc R . .
C044 C -0.3261(7) 0.9355(6) 0.9522(6) 0.081(2) Uani 1 1 d . . .
H04G H -0.3131 0.9013 1.0110 0.122 Uiso 1 1 calc R . .
H04H H -0.3687 0.8650 0.8806 0.122 Uiso 1 1 calc R . .
H04I H -0.3809 0.9813 0.9603 0.122 Uiso 1 1 calc R . .
C010 C -0.1248(4) 1.1825(5) 0.6881(5) 0.0494(12) Uani 1 1 d . . .
H01A H -0.1453 1.0972 0.6447 0.059 Uiso 1 1 calc R . .
O1S O -0.5000 1.0000 0.5000 0.210(7) Uani 1 2 d SD . 1
C11S C -0.4658(10) 1.1127(8) 0.5060(8) 0.038(2) Uani 0.50 1 d PD . 1
H11A H -0.5310 1.1171 0.4494 0.046 Uiso 0.50 1 d PR . 1
H11B H -0.3862 1.1400 0.4928 0.046 Uiso 0.50 1 d PR . 1
C12S C -0.446(2) 1.207(2) 0.6240(17) 0.46(4) Uani 0.50 1 d PD . 1
H12A H -0.4204 1.2928 0.6243 0.692 Uiso 0.50 1 d PR . 1
H12B H -0.5260 1.1815 0.6371 0.692 Uiso 0.50 1 d PR . 1
H12C H -0.3797 1.2047 0.6809 0.692 Uiso 0.50 1 d PR . 1
C21S C -0.5202(18) 0.9050(14) 0.3902(15) 0.122(8) Uani 0.50 1 d PD . 1
H21A H -0.4505 0.9415 0.3668 0.146 Uiso 0.50 1 d PR . 1
H21B H -0.5997 0.8920 0.3365 0.146 Uiso 0.50 1 d PR . 1
C22S C -0.531(2) 0.7800(18) 0.3953(19) 0.42(4) Uani 0.50 1 d PD . 1
H22A H -0.5447 0.7245 0.3239 0.625 Uiso 0.50 1 d PR . 1
H22B H -0.4508 0.7923 0.4477 0.625 Uiso 0.50 1 d PR . 1
H22C H -0.6015 0.7422 0.4172 0.625 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
O1 Cu1 O1 180.0(2) . 2_576 ?
O1 Cu1 O2 92.53(18) . . ?
O1 Cu1 O2 87.47(18) 2_576 . ?
O1 Cu1 O2 87.47(18) . 2_576 ?
O1 Cu1 O2 92.53(18) 2_576 2_576 ?
O2 Cu1 O2 179.999(2) . 2_576 ?
O1 Cu1 O01 95.36(13) . 2_576 ?
O1 Cu1 O01 84.64(13) 2_576 2_576 ?
O2 Cu1 O01 98.59(14) . 2_576 ?
O2 Cu1 O01 81.41(14) 2_576 2_576 ?
O1 Cu1 O01 84.64(13) . . ?
O1 Cu1 O01 95.36(13) 2_576 . ?
O2 Cu1 O01 81.41(14) . . ?
O2 Cu1 O01 98.59(14) 2_576 . ?
O01 Cu1 O01 179.999(1) 2_576 . ?
C2 O1 Cu1 124.7(5) . . ?
F1A C1 F2A 111.1(18) . . ?
F1A C1 F3 77.0(10) . . ?
F2A C1 F3 106.5(10) . . ?
F1A C1 F2 117.9(15) . . ?
F2A C1 F2 7.8(16) . . ?
F3 C1 F2 103.6(8) . . ?
F1A C1 F3A 111.5(10) . . ?
F2A C1 F3A 109.5(11) . . ?
F3 C1 F3A 39.5(5) . . ?
F2 C1 F3A 102.5(8) . . ?
F1A C1 C2 109.8(9) . . ?
F2A C1 C2 113.6(10) . . ?
F3 C1 C2 132.2(8) . . ?
F2 C1 C2 112.6(9) . . ?
F3A C1 C2 101.0(9) . . ?
F1A C1 F1 20.9(10) . . ?
F2A C1 F1 91.2(14) . . ?
F3 C1 F1 88.6(9) . . ?
F2 C1 F1 98.5(10) . . ?
F3A C1 F1 127.1(8) . . ?
C2 C1 F1 114.6(7) . . ?
F1A F1 C1 27.7(12) . . ?
F3A F3 C1 79.2(9) . . ?
F3A F3 F1A 116.1(9) . . ?
C1 F3 F1A 42.4(6) . . ?
F1 F1A C1 131(2) . . ?
F1 F1A F3 132.3(14) . . ?
C1 F1A F3 60.6(8) . . ?
F3 F3A C1 61.3(8) . . ?
O1 C2 C3 127.6(7) . . ?
O1 C2 C1 114.4(7) . . ?
C3 C2 C1 118.0(7) . . ?
C4 C3 C2 121.6(6) . . ?
O2 C4 C3 129.2(6) . . ?
O2 C4 C5 112.3(8) . . ?
C3 C4 C5 118.4(7) . . ?
F5 C5 F6 24.5(10) . . ?
F5 C5 F5A 130.7(15) . . ?
F6 C5 F5A 117.4(10) . . ?
F5 C5 F4A 135.3(13) . . ?
F6 C5 F4A 118.0(9) . . ?
F5A C5 F4A 10.1(11) . . ?
F5 C5 C4 113.5(10) . . ?
F6 C5 C4 125.8(9) . . ?
F5A C5 C4 115.0(9) . . ?
F4A C5 C4 111.2(9) . . ?
F5 C5 F4 90.9(12) . . ?
F6 C5 F4 69.4(8) . . ?
F5A C5 F4 91.8(9) . . ?
F4A C5 F4 82.9(9) . . ?
C4 C5 F4 96.5(9) . . ?
C5 F4 F6 39.4(4) . . ?
F6 F5 C5 98(3) . . ?
F6 F5 F6A 131(3) . . ?
C5 F5 F6A 72.5(13) . . ?
F5 F6 C5 58(2) . . ?
F5 F6 F4 121(3) . . ?
C5 F6 F4 71.2(9) . . ?
C4 O2 Cu1 124.2(5) . . ?
O4 Cu2 O4 180.00(18) 2_587 . ?
O4 Cu2 O3 89.72(16) 2_587 2_587 ?
O4 Cu2 O3 90.28(16) . 2_587 ?
O4 Cu2 O3 90.28(16) 2_587 . ?
O4 Cu2 O3 89.72(16) . . ?
O3 Cu2 O3 180.00(19) 2_587 . ?
O4 Cu2 N3 94.00(13) 2_587 . ?
O4 Cu2 N3 86.00(13) . . ?
O3 Cu2 N3 89.62(13) 2_587 . ?
O3 Cu2 N3 90.38(13) . . ?
O4 Cu2 N3 86.00(13) 2_587 2_587 ?
O4 Cu2 N3 94.00(13) . 2_587 ?
O3 Cu2 N3 90.38(13) 2_587 2_587 ?
O3 Cu2 N3 89.62(13) . 2_587 ?
N3 Cu2 N3 179.999(2) . 2_587 ?
C7 O3 Cu2 122.0(5) . . ?
F8A C6 F7 90.5(11) . . ?
F8A C6 F9 130.3(12) . . ?
F7 C6 F9 110.9(8) . . ?
F8A C6 F9A 105.6(12) . . ?
F7 C6 F9A 107.0(8) . . ?
F9 C6 F9A 26.3(6) . . ?
F8A C6 F7A 118.8(11) . . ?
F7 C6 F7A 30.6(5) . . ?
F9 C6 F7A 97.1(9) . . ?
F9A C6 F7A 107.1(8) . . ?
F8A C6 C7 105.7(8) . . ?
F7 C6 C7 121.6(7) . . ?
F9 C6 C7 100.0(8) . . ?
F9A C6 C7 120.6(7) . . ?
F7A C6 C7 99.8(8) . . ?
F8A C6 F8 15.2(8) . . ?
F7 C6 F8 94.0(7) . . ?
F9 C6 F8 115.6(8) . . ?
F9A C6 F8 90.5(8) . . ?
F7A C6 F8 124.4(8) . . ?
C7 C6 F8 115.7(6) . . ?
F7A F7 C6 85.0(15) . . ?
F7A F7 F8A 119.5(16) . . ?
C6 F7 F8A 37.3(6) . . ?
F8A F8 C6 23.6(13) . . ?
F9A F9 C6 79.1(18) . . ?
F7 F7A C6 64.4(14) . . ?
F8 F8A C6 141(2) . . ?
F8 F8A F7 126.5(19) . . ?
C6 F8A F7 52.1(8) . . ?
F9 F9A C6 74.6(16) . . ?
O3 C7 C8 128.4(7) . . ?
O3 C7 C6 116.8(7) . . ?
C8 C7 C6 114.8(6) . . ?
C9 C8 C7 122.7(5) . . ?
O4 C9 C8 130.8(5) . . ?
O4 C9 C10 113.6(8) . . ?
C8 C9 C10 115.5(7) . . ?
F10 C10 F11 79.7(9) . . ?
F10 C10 F11A 119.9(11) . . ?
F11 C10 F11A 94.7(8) . . ?
F10 C10 C9 113.3(8) . . ?
F11 C10 C9 142.7(12) . . ?
F11A C10 C9 106.6(7) . . ?
F10 C10 F12A 112.0(8) . . ?
F11 C10 F12A 39.0(7) . . ?
F11A C10 F12A 96.4(8) . . ?
C9 C10 F12A 106.9(8) . . ?
F10 C10 F10A 72.5(10) . . ?
F11 C10 F10A 104.4(10) . . ?
F11A C10 F10A 50.9(6) . . ?
C9 C10 F10A 112.9(6) . . ?
F12A C10 F10A 133.9(7) . . ?
F10 C10 F12 9.7(6) . . ?
F11 C10 F12 88.7(9) . . ?
F11A C10 F12 123.0(10) . . ?
C9 C10 F12 103.9(6) . . ?
F12A C10 F12 118.8(7) . . ?
F10A C10 F12 73.1(8) . . ?
F12 F10 C10 157.5(13) . . ?
F12 F10 F11 149.5(13) . . ?
C10 F10 F11 50.7(6) . . ?
F12 F10 F10A 109.5(14) . . ?
C10 F10 F10A 69.8(8) . . ?
F11 F10 F10A 90.9(7) . . ?
F12A F11 C10 96.5(12) . . ?
F12A F11 F10 134.5(10) . . ?
C10 F11 F10 49.6(8) . . ?
F12A F11 F11A 97.5(9) . . ?
C10 F11 F11A 48.7(6) . . ?
F10 F11 F11A 81.6(6) . . ?
F10 F12 C10 12.9(8) . . ?
F11A F10A C10 53.9(6) . . ?
F11A F10A F10 89.6(7) . . ?
C10 F10A F10 37.7(4) . . ?
F10A F11A C10 75.2(8) . . ?
F10A F11A F11 86.6(7) . . ?
C10 F11A F11 36.6(4) . . ?
F11 F12A C10 44.6(7) . . ?
C9 O4 Cu2 125.3(4) . . ?
N1 O01 Cu1 136.0(2) . . ?
O01 N1 C07 125.1(4) . . ?
O01 N1 C01 122.2(4) . . ?
C07 N1 C01 112.5(4) . . ?
N1 C01 C03 106.7(4) . . ?
N1 C01 C02 108.8(4) . . ?
C03 C01 C02 110.9(5) . . ?
N1 C01 C04 101.3(4) . . ?
C03 C01 C04 114.0(4) . . ?
C02 C01 C04 114.3(4) . . ?
N2 C04 C06 109.4(4) . . ?
N2 C04 C05 106.0(4) . . ?
C06 C04 C05 110.1(4) . . ?
N2 C04 C01 101.0(4) . . ?
C06 C04 C01 115.1(4) . . ?
C05 C04 C01 114.4(4) . . ?
O02 N2 C07 125.8(4) . . ?
O02 N2 C04 121.9(4) . . ?
C07 N2 C04 111.7(4) . . ?
N1 C07 N2 109.3(4) . . ?
N1 C07 C08 125.7(4) . . ?
N2 C07 C08 124.9(4) . . ?
C010 C08 C09 104.5(4) . . ?
C010 C08 C07 126.9(4) . . ?
C09 C08 C07 128.5(4) . . ?
N3 C09 C08 111.4(4) . . ?
C09 N3 N4 105.1(4) . . ?
C09 N3 Cu2 121.6(3) . . ?
N4 N3 Cu2 133.2(3) . . ?
C010 N4 N3 112.0(4) . . ?
C010 N4 C041 126.8(5) . . ?
N3 N4 C041 121.2(5) . . ?
N4 C041 C042 113.3(5) . . ?
C041 C042 C043 110.8(5) . . ?
C044 C043 C042 111.6(6) . . ?
N4 C010 C08 107.1(4) . . ?
C11S O1S C11S 179.996(5) 2_476 . ?
C11S O1S C21S 115.0(8) 2_476 2_476 ?
C11S O1S C21S 65.0(8) . 2_476 ?
C11S O1S C21S 65.0(8) 2_476 . ?
C11S O1S C21S 115.0(8) . . ?
C21S O1S C21S 179.999(5) 2_476 . ?
O1S C11S C21S 66.8(7) . 2_476 ?
O1S C11S C12S 112.3(14) . . ?
C21S C11S C12S 45.5(14) 2_476 . ?
O1S C11S C22S 121.5(13) . 2_476 ?
C21S C11S C22S 56.1(10) 2_476 2_476 ?
C12S C11S C22S 14.8(15) . 2_476 ?
C22S C12S C21S 121(5) 2_476 2_476 ?
C22S C12S C11S 83(4) 2_476 . ?
C21S C12S C11S 62.6(11) 2_476 . ?
C12S C21S C22S 14.0(16) 2_476 . ?
C12S C21S O1S 120(2) 2_476 . ?
C22S C21S O1S 112.8(15) . . ?
C12S C21S C11S 71.9(16) 2_476 2_476 ?
C22S C21S C11S 65.8(13) . 2_476 ?
O1S C21S C11S 48.2(7) . 2_476 ?
C12S C22S C21S 45(4) 2_476 . ?
C12S C22S C11S 82(4) 2_476 2_476 ?
C21S C22S C11S 58.2(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 O1 1.912(4) . ?
Cu1 O1 1.912(4) 2_576 ?
Cu1 O2 1.913(4) . ?
Cu1 O2 1.913(4) 2_576 ?
Cu1 O01 2.412(3) 2_576 ?
Cu1 O01 2.412(3) . ?
O1 C2 1.251(7) . ?
C1 F1A 1.014(13) . ?
C1 F2A 1.172(19) . ?
C1 F3 1.309(10) . ?
C1 F2 1.429(15) . ?
C1 F3A 1.465(12) . ?
C1 C2 1.471(12) . ?
C1 F1 1.638(14) . ?
F1 F1A 0.780(11) . ?
F3 F3A 0.948(10) . ?
F3 F1A 1.464(14) . ?
C2 C3 1.367(11) . ?
C3 C4 1.342(12) . ?
C4 O2 1.240(8) . ?
C4 C5 1.524(10) . ?
C5 F5 1.027(14) . ?
C5 F6 1.205(11) . ?
C5 F5A 1.165(14) . ?
C5 F4A 1.285(11) . ?
C5 F4 1.797(16) . ?
F4 F6 1.777(15) . ?
F5 F6 0.505(16) . ?
F5 F6A 1.805(17) . ?
Cu2 O4 1.920(3) 2_587 ?
Cu2 O4 1.920(3) . ?
Cu2 O3 2.135(4) 2_587 ?
Cu2 O3 2.135(4) . ?
Cu2 N3 2.212(4) . ?
Cu2 N3 2.212(4) 2_587 ?
O3 C7 1.224(6) . ?
C6 F8A 1.008(12) . ?
C6 F7 1.311(11) . ?
C6 F9 1.322(12) . ?
C6 F9A 1.346(11) . ?
C6 F7A 1.448(14) . ?
C6 C7 1.512(11) . ?
C6 F8 1.575(13) . ?
F7 F7A 0.741(12) . ?
F7 F8A 1.661(16) . ?
F8 F8A 0.658(11) . ?
F9 F9A 0.608(14) . ?
C7 C8 1.384(10) . ?
C8 C9 1.340(10) . ?
C9 O4 1.263(7) . ?
C9 C10 1.478(10) . ?
C10 F10 1.035(11) . ?
C10 F11 1.053(10) . ?
C10 F11A 1.327(10) . ?
C10 F12A 1.492(12) . ?
C10 F10A 1.588(13) . ?
C10 F12 1.779(14) . ?
F10 F12 0.779(9) . ?
F10 F11 1.338(11) . ?
F10 F10A 1.613(12) . ?
F11 F12A 0.944(10) . ?
F11 F11A 1.760(11) . ?
F10A F11A 1.275(12) . ?
O01 N1 1.291(5) . ?
N1 C07 1.318(6) . ?
N1 C01 1.479(7) . ?
C01 C03 1.517(7) . ?
C01 C02 1.531(7) . ?
C01 C04 1.542(7) . ?
C04 N2 1.480(6) . ?
C04 C06 1.513(7) . ?
C04 C05 1.514(7) . ?
N2 O02 1.270(4) . ?
N2 C07 1.338(6) . ?
C07 C08 1.432(7) . ?
C08 C010 1.377(7) . ?
C08 C09 1.397(6) . ?
C09 N3 1.317(6) . ?
N3 N4 1.352(5) . ?
N4 C010 1.330(7) . ?
N4 C041 1.458(7) . ?
C041 C042 1.470(8) . ?
C042 C043 1.539(8) . ?
C043 C044 1.488(9) . ?
O1S C11S 1.241(8) 2_476 ?
O1S C11S 1.241(8) . ?
O1S C21S 1.530(16) 2_476 ?
O1S C21S 1.530(16) . ?
C11S C21S 1.51(2) 2_476 ?
C11S C12S 1.615(16) . ?
C11S C22S 1.62(2) 2_476 ?
C12S C22S 0.42(4) 2_476 ?
C12S C21S 1.21(4) 2_476 ?
C21S C12S 1.21(4) 2_476 ?
C21S C22S 1.472(18) . ?
C21S C11S 1.51(2) 2_476 ?
C22S C12S 0.42(4) 2_476 ?
C22S C11S 1.62(2) 2_476 ?
