#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306269.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_4306269
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            'C26.5 H30.5 Cu F12 I0.5 N4 O6'
_chemical_formula_weight         856.04
_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)) iodopentane 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                98.295(4)
_cell_angle_beta                 111.613(3)
_cell_angle_gamma                97.091(3)
_cell_formula_units_Z            2
_cell_length_a                   10.898(2)
_cell_length_b                   13.354(3)
_cell_length_c                   13.397(3)
_cell_measurement_reflns_used    5312
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.33
_cell_volume                     1760.3(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13638
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             858
_refine_diff_density_max         0.576
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+2.2291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                4322
_reflns_number_total             5055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_69.cif
_cod_data_source_block           C5I-240
_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        1760.3(7)
_cod_original_formula_sum        'C26.50 H30.50 Cu F12 I0.50 N4 O6'
_cod_database_code               4306269
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 1.0000 0.0407(2) Uani 1 2 d S . .
O1 O 0.1072(3) 0.9186(2) 0.9415(2) 0.0474(6) Uani 1 1 d . . .
C1 C 0.2533(6) 0.8780(4) 0.8585(5) 0.0695(13) Uani 1 1 d . . .
F1 F 0.1460(12) 0.8221(10) 0.7666(11) 0.113(5) Uani 0.50 1 d P . .
F2 F 0.341(2) 0.9099(10) 0.8248(19) 0.158(9) Uani 0.50 1 d P . .
F3 F 0.2634(11) 0.7869(8) 0.9084(10) 0.081(2) Uani 0.50 1 d P . .
F1A F 0.262(3) 0.8083(13) 0.8830(19) 0.196(11) Uani 0.50 1 d P . .
F2A F 0.207(2) 0.8751(14) 0.7590(9) 0.137(5) Uani 0.50 1 d P . .
F3A F 0.3865(12) 0.9032(12) 0.8936(11) 0.112(5) Uani 0.50 1 d P . .
C2 C 0.2026(4) 0.9566(3) 0.9195(3) 0.0492(10) Uani 1 1 d . . .
C3 C 0.2627(4) 1.0582(3) 0.9421(4) 0.0602(11) Uani 1 1 d . . .
H3A H 0.3349 1.0757 0.9215 0.072 Uiso 1 1 calc R . .
C4 C 0.2210(4) 1.1356(3) 0.9940(3) 0.0492(10) Uani 1 1 d . . .
C5 C 0.2968(6) 1.2467(4) 1.0176(5) 0.0708(14) Uani 1 1 d . . .
F4 F 0.2163(15) 1.3077(13) 0.988(2) 0.120(8) Uani 0.50 1 d P . .
F5 F 0.368(2) 1.2777(17) 1.1207(13) 0.155(10) Uani 0.50 1 d P . .
F6 F 0.375(3) 1.2548(19) 0.986(2) 0.167(11) Uani 0.50 1 d P . .
F4A F 0.216(2) 1.2998(17) 0.958(2) 0.177(12) Uani 0.50 1 d P . .
F5A F 0.328(2) 1.2934(15) 1.1149(15) 0.123(9) Uani 0.50 1 d P . .
F6A F 0.4018(18) 1.2580(16) 0.9765(15) 0.096(3) Uani 0.50 1 d P . .
O2 O 0.1269(3) 1.12758(19) 1.0262(2) 0.0482(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.5000 1.5000 0.0470(2) Uani 1 2 d S . .
O3 O 0.6503(3) 1.4380(2) 1.4974(2) 0.0470(6) Uani 1 1 d . . .
C6 C 0.8018(5) 1.3686(4) 1.4381(4) 0.0629(12) Uani 1 1 d . . .
F7 F 0.8522(4) 1.3660(4) 1.3643(4) 0.1266(16) Uani 1 1 d . . .
F8 F 0.8905(18) 1.3913(16) 1.5395(12) 0.125(7) Uani 0.50 1 d P . .
F9 F 0.7643(4) 1.2748(3) 1.4420(4) 0.1229(16) Uani 1 1 d . . .
F7A F 0.9067(16) 1.4227(16) 1.5146(16) 0.149(9) Uani 0.50 1 d P . .
C7 C 0.6866(4) 1.4281(3) 1.4184(3) 0.0470(10) Uani 1 1 d . . .
C8 C 0.6355(5) 1.4628(3) 1.3227(4) 0.0580(11) Uani 1 1 d . . .
H8A H 0.6705 1.4474 1.2690 0.070 Uiso 1 1 calc R . .
C9 C 0.5346(4) 1.5195(3) 1.3024(3) 0.0507(10) Uani 1 1 d . . .
C10 C 0.4877(7) 1.5556(4) 1.1928(4) 0.0709(14) Uani 1 1 d . . .
F10 F 0.490(2) 1.4933(10) 1.1142(12) 0.095(6) Uani 0.50 1 d P . .
F11 F 0.537(4) 1.6334(12) 1.198(2) 0.165(11) Uani 0.50 1 d P . .
F12 F 0.370(2) 1.5806(14) 1.1636(14) 0.135(9) Uani 0.50 1 d P . .
F10A F 0.536(3) 1.5163(15) 1.1248(16) 0.157(9) Uani 0.50 1 d P . .
F11A F 0.549(3) 1.6633(13) 1.212(2) 0.118(6) Uani 0.50 1 d P . .
F12A F 0.3546(18) 1.5272(13) 1.1454(15) 0.125(6) Uani 0.50 1 d P . .
O4 O 0.4765(3) 1.5472(2) 1.3625(2) 0.0510(7) Uani 1 1 d . . .
O01 O 0.0930(3) 0.9824(2) 1.1825(2) 0.0528(7) Uani 1 1 d . . .
N1 N 0.2166(3) 0.9746(2) 1.2330(3) 0.0452(8) Uani 1 1 d . . .
C01 C 0.2564(4) 0.8726(3) 1.2491(3) 0.0516(10) Uani 1 1 d . . .
C02 C 0.2133(5) 0.8439(4) 1.3398(4) 0.0717(13) Uani 1 1 d . . .
H02A H 0.1159 0.8288 1.3124 0.108 Uiso 1 1 calc R . .
H02B H 0.2485 0.9010 1.4025 0.108 Uiso 1 1 calc R . .
H02C H 0.2482 0.7836 1.3617 0.108 Uiso 1 1 calc R . .
C03 C 0.1835(5) 0.7914(3) 1.1444(4) 0.0665(12) Uani 1 1 d . . .
H03A H 0.0879 0.7789 1.1280 0.100 Uiso 1 1 calc R . .
H03B H 0.2171 0.7280 1.1538 0.100 Uiso 1 1 calc R . .
H03C H 0.1991 0.8156 1.0843 0.100 Uiso 1 1 calc R . .
C04 C 0.4107(4) 0.9029(3) 1.2867(3) 0.0511(10) Uani 1 1 d . . .
C05 C 0.4586(5) 0.8954(4) 1.1928(4) 0.0645(12) Uani 1 1 d . . .
H05A H 0.5561 0.9131 1.2225 0.097 Uiso 1 1 calc R . .
H05B H 0.4213 0.9428 1.1466 0.097 Uiso 1 1 calc R . .
H05C H 0.4291 0.8255 1.1497 0.097 Uiso 1 1 calc R . .
C06 C 0.4933(5) 0.8515(4) 1.3746(4) 0.0687(13) Uani 1 1 d . . .
H06A H 0.5879 0.8723 1.3895 0.103 Uiso 1 1 calc R . .
H06B H 0.4669 0.7772 1.3499 0.103 Uiso 1 1 calc R . .
H06C H 0.4784 0.8719 1.4411 0.103 Uiso 1 1 calc R . .
N2 N 0.4323(3) 1.0161(2) 1.3322(3) 0.0477(8) Uani 1 1 d . . .
O02 O 0.5482(3) 1.0701(2) 1.3895(3) 0.0601(8) Uani 1 1 d . . .
C07 C 0.3174(4) 1.0537(3) 1.2924(3) 0.0419(9) Uani 1 1 d . . .
C08 C 0.3070(4) 1.1596(3) 1.3134(3) 0.0409(8) Uani 1 1 d . . .
C09 C 0.4069(4) 1.2450(3) 1.3793(3) 0.0447(9) Uani 1 1 d . . .
H09A H 0.4976 1.2415 1.4171 0.054 Uiso 1 1 calc R . .
N3 N 0.3589(3) 1.3307(2) 1.3820(3) 0.0484(8) Uani 1 1 d . . .
N4 N 0.2261(3) 1.3020(3) 1.3163(3) 0.0522(8) Uani 1 1 d . . .
C041 C 0.1386(5) 1.3777(4) 1.2969(4) 0.0739(14) Uani 1 1 d . . .
H04A H 0.0678 1.3593 1.3233 0.089 Uiso 1 1 calc R . .
H04B H 0.1915 1.4452 1.3407 0.089 Uiso 1 1 calc R . .
C042 C 0.0768(9) 1.3868(6) 1.1858(6) 0.128(3) Uani 1 1 d . . .
H04C H 0.0088 1.3247 1.1435 0.153 Uiso 1 1 calc R . .
H04D H 0.1445 1.3934 1.1540 0.153 Uiso 1 1 calc R . .
C043 C 0.0060(14) 1.4881(15) 1.1792(11) 0.218(9) Uani 1 1 d . . .
H04E H 0.0179 1.5227 1.2527 0.261 Uiso 1 1 calc R . .
H04F H 0.0465 1.5372 1.1470 0.261 Uiso 1 1 calc R . .
C044 C -0.100(2) 1.4610(12) 1.128(2) 0.299(12) Uani 1 1 d . . .
H04G H -0.1449 1.5194 1.1198 0.448 Uiso 1 1 calc R . .
H04H H -0.1395 1.4148 1.1625 0.448 Uiso 1 1 calc R . .
H04I H -0.1100 1.4247 1.0567 0.448 Uiso 1 1 calc R . .
C010 C 0.1920(4) 1.2014(3) 1.2755(3) 0.0511(10) Uani 1 1 d . . .
H01A H 0.1053 1.1648 1.2290 0.061 Uiso 1 1 calc R . .
I1S I 0.14770(14) 0.24064(15) 0.56881(19) 0.1789(7) Uani 0.50 1 d P . .
C2S C 0.026(2) 0.118(2) 0.488(2) 0.157(7) Uani 0.50 1 d PD . .
H2SA H 0.0311 0.1011 0.4169 0.188 Uiso 0.50 1 d PR . .
H2SB H -0.0631 0.1314 0.4795 0.188 Uiso 0.50 1 d PR . .
C3S C 0.050(3) 0.035(3) 0.554(4) 0.77(10) Uani 0.50 1 d PD . .
H3SA H 0.0518 0.0541 0.6274 0.921 Uiso 0.50 1 d PR . .
H3SB H 0.1356 0.0183 0.5574 0.921 Uiso 0.50 1 d PR . .
C4S C -0.077(4) -0.0452(18) 0.487(4) 0.32(3) Uani 0.50 1 d PD . .
H4SA H -0.0833 -0.0607 0.4129 0.386 Uiso 0.50 1 d PR . .
H4SB H -0.1622 -0.0292 0.4884 0.386 Uiso 0.50 1 d PR . .
C5S C -0.098(2) -0.1647(10) 0.460(2) 0.29(3) Uani 0.50 1 d PD . .
H5SA H -0.1028 -0.1541 0.5316 0.353 Uiso 0.50 1 d PR . .
H5SB H -0.0111 -0.1797 0.4643 0.353 Uiso 0.50 1 d PR . .
C6S C -0.1582(7) -0.2252(10) 0.3420(7) 0.061(3) Uani 0.50 1 d PD . .
H6SA H -0.1490 -0.2880 0.3690 0.091 Uiso 0.50 1 d PR . .
H6SB H -0.2446 -0.2091 0.3385 0.091 Uiso 0.50 1 d PR . .
H6SC H -0.1524 -0.2349 0.2708 0.091 Uiso 0.50 1 d PR . .
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'
I I -0.4742 1.8119 '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_577 . ?
O2 Cu1 O1 88.87(11) 2_577 . ?
O2 Cu1 O1 91.13(11) . . ?
O2 Cu1 O1 91.12(11) 2_577 2_577 ?
O2 Cu1 O1 88.87(11) . 2_577 ?
O1 Cu1 O1 180.00(9) . 2_577 ?
O2 Cu1 O01 86.50(10) 2_577 . ?
O2 Cu1 O01 93.50(10) . . ?
O1 Cu1 O01 98.84(10) . . ?
O1 Cu1 O01 81.16(10) 2_577 . ?
O2 Cu1 O01 93.50(10) 2_577 2_577 ?
O2 Cu1 O01 86.50(10) . 2_577 ?
O1 Cu1 O01 81.16(10) . 2_577 ?
O1 Cu1 O01 98.84(10) 2_577 2_577 ?
O01 Cu1 O01 180.00(13) . 2_577 ?
C2 O1 Cu1 124.5(3) . . ?
F1A C1 F2A 116.9(14) . . ?
F1A C1 F2 114.1(14) . . ?
F2A C1 F2 67.2(11) . . ?
F1A C1 F3A 90.1(17) . . ?
F2A C1 F3A 106.9(11) . . ?
F2 C1 F3A 40.4(11) . . ?
F1A C1 F1 85.6(16) . . ?
F2A C1 F1 42.4(9) . . ?
F2 C1 F1 105.6(12) . . ?
F3A C1 F1 138.4(8) . . ?
F1A C1 F3 8.9(14) . . ?
F2A C1 F3 124.6(11) . . ?
F2 C1 F3 119.8(12) . . ?
F3A C1 F3 91.4(8) . . ?
F1 C1 F3 90.4(8) . . ?
F1A C1 C2 118.1(10) . . ?
F2A C1 C2 112.0(7) . . ?
F2 C1 C2 118.5(7) . . ?
F3A C1 C2 109.8(7) . . ?
F1 C1 C2 108.6(7) . . ?
F3 C1 C2 109.5(7) . . ?
F2A F1 C1 60.6(11) . . ?
F2A F1 F1A 91.5(16) . . ?
C1 F1 F1A 38.4(8) . . ?
F3A F2 C1 74.6(13) . . ?
F3A F2 F2A 129.3(19) . . ?
C1 F2 F2A 55.8(8) . . ?
C1 F1A F1 55.9(11) . . ?
C1 F1A F3A 52.1(11) . . ?
F1 F1A F3A 98.4(8) . . ?
F1 F2A C1 77.0(15) . . ?
F1 F2A F2 128(2) . . ?
C1 F2A F2 57.1(8) . . ?
F2 F3A C1 65.0(14) . . ?
F2 F3A F1A 90.8(18) . . ?
C1 F3A F1A 37.8(8) . . ?
O1 C2 C3 128.0(4) . . ?
O1 C2 C1 114.0(4) . . ?
C3 C2 C1 118.0(4) . . ?
C2 C3 C4 122.3(4) . . ?
O2 C4 C3 128.0(4) . . ?
O2 C4 C5 113.7(4) . . ?
C3 C4 C5 118.2(4) . . ?
F6 C5 F4 112.6(18) . . ?
F6 C5 F5A 116.2(17) . . ?
F4 C5 F5A 86.8(16) . . ?
F6 C5 F5 100(2) . . ?
F4 C5 F5 107.7(15) . . ?
F5A C5 F5 22.3(18) . . ?
F6 C5 F4A 99(2) . . ?
F4 C5 F4A 18(2) . . ?
F5A C5 F4A 104.1(16) . . ?
F5 C5 F4A 123.8(17) . . ?
F6 C5 F6A 1(2) . . ?
F4 C5 F6A 112.7(13) . . ?
F5A C5 F6A 115.7(13) . . ?
F5 C5 F6A 99.6(13) . . ?
F4A C5 F6A 99.3(15) . . ?
F6 C5 C4 114.1(14) . . ?
F4 C5 C4 111.3(9) . . ?
F5A C5 C4 112.8(10) . . ?
F5 C5 C4 110.3(11) . . ?
F4A C5 C4 108.7(12) . . ?
F6A C5 C4 114.5(9) . . ?
C5 F4 F5A 46.5(10) . . ?
C5 F5A F4 46.7(10) . . ?
C4 O2 Cu1 125.0(3) . . ?
O3 Cu2 O3 179.998(3) . 2_688 ?
O3 Cu2 O4 92.08(11) . . ?
O3 Cu2 O4 87.92(11) 2_688 . ?
O3 Cu2 O4 87.92(11) . 2_688 ?
O3 Cu2 O4 92.08(11) 2_688 2_688 ?
O4 Cu2 O4 180.00(17) . 2_688 ?
C7 O3 Cu2 124.6(3) . . ?
F7A C6 F9 119.2(11) . . ?
F7A C6 F7 94.8(11) . . ?
F9 C6 F7 107.1(4) . . ?
F7A C6 F8 27.8(16) . . ?
F9 C6 F8 93.7(10) . . ?
F7 C6 F8 114.8(9) . . ?
F7A C6 C7 109.3(10) . . ?
F9 C6 C7 111.5(4) . . ?
F7 C6 C7 114.1(4) . . ?
F8 C6 C7 113.6(9) . . ?
F7A F8 C6 72(3) . . ?
F8 F7A C6 80(3) . . ?
O3 C7 C8 128.0(4) . . ?
O3 C7 C6 111.9(4) . . ?
C8 C7 C6 120.0(4) . . ?
C7 C8 C9 122.3(4) . . ?
O4 C9 C8 128.2(4) . . ?
O4 C9 C10 114.4(4) . . ?
C8 C9 C10 117.4(4) . . ?
F11 C10 F10 111.0(18) . . ?
F11 C10 F10A 92(2) . . ?
F10 C10 F10A 23.3(16) . . ?
F11 C10 F12 93(2) . . ?
F10 C10 F12 108.5(14) . . ?
F10A C10 F12 124.0(14) . . ?
F11 C10 F12A 121(2) . . ?
F10 C10 F12A 86.1(14) . . ?
F10A C10 F12A 107.5(14) . . ?
F12 C10 F12A 30.8(10) . . ?
F11 C10 F11A 8(2) . . ?
F10 C10 F11A 119.0(11) . . ?
F10A C10 F11A 99.4(13) . . ?
F12 C10 F11A 89.6(15) . . ?
F12A C10 F11A 119.3(15) . . ?
F11 C10 C9 114.1(16) . . ?
F10 C10 C9 114.2(9) . . ?
F10A C10 C9 114.3(11) . . ?
F12 C10 C9 114.3(8) . . ?
F12A C10 C9 107.5(9) . . ?
F11A C10 C9 109.0(11) . . ?
F10A F10 C10 83(3) . . ?
F10A F10 F12A 127(4) . . ?
C10 F10 F12A 48.7(10) . . ?
C10 F11 F10A 48.9(11) . . ?
C10 F11 F12 48.3(16) . . ?
F10A F11 F12 83.0(14) . . ?
F12A F12 C10 77(3) . . ?
F12A F12 F11 114(3) . . ?
C10 F12 F11 39.0(10) . . ?
F10 F10A C10 74(4) . . ?
F10 F10A F11 108(5) . . ?
C10 F10A F11 39.5(13) . . ?
F12 F12A C10 72(3) . . ?
F12 F12A F10 106(3) . . ?
C10 F12A F10 45.2(8) . . ?
C9 O4 Cu2 123.8(3) . . ?
N1 O01 Cu1 124.0(2) . . ?
O01 N1 C07 124.9(3) . . ?
O01 N1 C01 122.0(3) . . ?
C07 N1 C01 112.1(3) . . ?
N1 C01 C03 110.5(3) . . ?
N1 C01 C02 105.5(3) . . ?
C03 C01 C02 109.8(4) . . ?
N1 C01 C04 100.4(3) . . ?
C03 C01 C04 116.3(4) . . ?
C02 C01 C04 113.3(4) . . ?
N2 C04 C06 109.5(4) . . ?
N2 C04 C05 105.6(3) . . ?
C06 C04 C05 110.4(4) . . ?
N2 C04 C01 100.5(3) . . ?
C06 C04 C01 115.7(4) . . ?
C05 C04 C01 114.1(4) . . ?
O02 N2 C07 125.3(3) . . ?
O02 N2 C04 122.4(3) . . ?
C07 N2 C04 111.8(3) . . ?
N1 C07 N2 108.2(3) . . ?
N1 C07 C08 126.4(3) . . ?
N2 C07 C08 125.4(3) . . ?
C010 C08 C09 103.5(3) . . ?
C010 C08 C07 127.4(3) . . ?
C09 C08 C07 129.1(3) . . ?
N3 C09 C08 112.0(3) . . ?
C09 N3 N4 105.0(3) . . ?
C010 N4 N3 111.6(3) . . ?
C010 N4 C041 127.3(4) . . ?
N3 N4 C041 121.1(3) . . ?
C042 C041 N4 115.2(5) . . ?
C041 C042 C043 109.8(7) . . ?
C044 C043 C042 106.9(19) . . ?
N4 C010 C08 107.9(3) . . ?
C5S I1S C6S 85.3(13) 2_556 2_556 ?
C5S I1S C2S 15.4(17) 2_556 . ?
C6S I1S C2S 96.1(9) 2_556 . ?
C5S I1S C4S 12.5(17) 2_556 2_556 ?
C6S I1S C4S 83.2(14) 2_556 2_556 ?
C2S I1S C4S 26.7(10) . 2_556 ?
C5S C2S C4S 93(3) 2_556 2_556 ?
C5S C2S C3S 93(3) 2_556 . ?
C4S C2S C3S 29(3) 2_556 . ?
C5S C2S I1S 17.4(17) 2_556 . ?
C4S C2S I1S 109(2) 2_556 . ?
C3S C2S I1S 110(2) . . ?
C5S C2S C3S 140(2) 2_556 2_556 ?
C4S C2S C3S 48.5(19) 2_556 2_556 ?
C3S C2S C3S 49(3) . 2_556 ?
I1S C2S C3S 157.2(14) . 2_556 ?
C4S C3S C2S 53(2) 2_556 . ?
C4S C3S C4S 103(6) 2_556 . ?
C2S C3S C4S 100(2) . . ?
C4S C3S C3S 75(6) 2_556 2_556 ?
C2S C3S C3S 83(2) . 2_556 ?
C4S C3S C3S 28(2) . 2_556 ?
C4S C3S C5S 59(3) 2_556 2_556 ?
C2S C3S C5S 30.6(12) . 2_556 ?
C4S C3S C5S 130(2) . 2_556 ?
C3S C3S C5S 113(2) 2_556 2_556 ?
C4S C3S C2S 104(6) 2_556 2_556 ?
C2S C3S C2S 131(3) . 2_556 ?
C4S C3S C2S 36.6(18) . 2_556 ?
C3S C3S C2S 47.7(18) 2_556 2_556 ?
C5S C3S C2S 160(3) 2_556 2_556 ?
C3S C4S C2S 98(3) 2_556 2_556 ?
C3S C4S C3S 77(6) 2_556 . ?
C2S C4S C3S 95(3) 2_556 . ?
C3S C4S C5S 97(5) 2_556 . ?
C2S C4S C5S 36.2(14) 2_556 . ?
C3S C4S C5S 130(3) . . ?
C3S C4S C4S 54(5) 2_556 2_556 ?
C2S C4S C4S 97(3) 2_556 2_556 ?
C3S C4S C4S 23(2) . 2_556 ?
C5S C4S C4S 126(3) . 2_556 ?
C3S C4S I1S 100(5) 2_556 2_556 ?
C2S C4S I1S 43.9(16) 2_556 2_556 ?
C3S C4S I1S 138(2) . 2_556 ?
C5S C4S I1S 8.3(11) . 2_556 ?
C4S C4S I1S 134(2) 2_556 2_556 ?
C2S C5S I1S 147(3) 2_556 2_556 ?
C2S C5S C6S 145(3) 2_556 . ?
I1S C5S C6S 52.2(9) 2_556 . ?
C2S C5S C4S 51.2(19) 2_556 . ?
I1S C5S C4S 159(3) 2_556 . ?
C6S C5S C4S 122(3) . . ?
C2S C5S C3S 57(2) 2_556 2_556 ?
I1S C5S C3S 154(3) 2_556 2_556 ?
C6S C5S C3S 103(2) . 2_556 ?
C4S C5S C3S 24(2) . 2_556 ?
I1S C6S C5S 42.5(6) 2_556 . ?
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 1.956(3) 2_577 ?
Cu1 O2 1.956(3) . ?
Cu1 O1 1.976(3) . ?
Cu1 O1 1.976(3) 2_577 ?
Cu1 O01 2.337(3) . ?
Cu1 O01 2.337(3) 2_577 ?
O1 C2 1.251(5) . ?
C1 F1A 1.034(13) . ?
C1 F2A 1.233(12) . ?
C1 F2 1.252(12) . ?
C1 F3A 1.332(13) . ?
C1 F1 1.378(13) . ?
C1 F3 1.468(11) . ?
C1 C2 1.517(6) . ?
F1 F2A 0.953(18) . ?
F1 F1A 1.66(3) . ?
F2 F3A 0.90(2) . ?
F2 F2A 1.37(2) . ?
F1A F3A 1.69(3) . ?
C2 C3 1.371(6) . ?
C3 C4 1.379(6) . ?
C4 O2 1.250(5) . ?
C4 C5 1.533(6) . ?
C5 F6 1.08(2) . ?
C5 F4 1.266(15) . ?
C5 F5A 1.261(16) . ?
C5 F5 1.283(17) . ?
C5 F4A 1.31(2) . ?
C5 F6A 1.442(17) . ?
F4 F5A 1.74(3) . ?
Cu2 O3 1.933(3) . ?
Cu2 O3 1.933(3) 2_688 ?
Cu2 O4 1.971(3) . ?
Cu2 O4 1.971(3) 2_688 ?
O3 C7 1.255(5) . ?
C6 F7A 1.264(17) . ?
C6 F9 1.284(6) . ?
C6 F7 1.293(6) . ?
C6 F8 1.309(16) . ?
C6 C7 1.530(6) . ?
F8 F7A 0.62(4) . ?
C7 C8 1.370(6) . ?
C8 C9 1.379(6) . ?
C9 O4 1.239(5) . ?
C9 C10 1.536(7) . ?
C10 F11 1.09(2) . ?
C10 F10 1.253(15) . ?
C10 F10A 1.29(2) . ?
C10 F12 1.294(18) . ?
C10 F12A 1.33(2) . ?
C10 F11A 1.451(17) . ?
F10 F10A 0.51(4) . ?
F10 F12A 1.76(3) . ?
F11 F10A 1.71(3) . ?
F11 F12 1.73(4) . ?
F12 F12A 0.70(2) . ?
O01 N1 1.292(4) . ?
N1 C07 1.335(5) . ?
N1 C01 1.500(5) . ?
C01 C03 1.518(6) . ?
C01 C02 1.534(6) . ?
C01 C04 1.547(6) . ?
C04 N2 1.501(5) . ?
C04 C06 1.508(6) . ?
C04 C05 1.525(6) . ?
N2 O02 1.267(4) . ?
N2 C07 1.358(5) . ?
C07 C08 1.428(5) . ?
C08 C010 1.387(5) . ?
C08 C09 1.400(5) . ?
C09 N3 1.318(5) . ?
N3 N4 1.358(4) . ?
N4 C010 1.325(5) . ?
N4 C041 1.460(5) . ?
C041 C042 1.420(8) . ?
C042 C043 1.636(15) . ?
C043 C044 1.08(2) . ?
I1S C5S 1.033(11) 2_556 ?
I1S C6S 1.208(8) 2_556 ?
I1S C2S 1.87(3) . ?
I1S C4S 2.54(2) 2_556 ?
C2S C5S 0.92(3) 2_556 ?
C2S C4S 1.21(3) 2_556 ?
C2S C3S 1.507(18) . ?
C2S C3S 2.02(5) 2_556 ?
C3S C4S 0.74(6) 2_556 ?
C3S C4S 1.52(2) . ?
C3S C3S 1.54(9) 2_556 ?
C3S C5S 1.80(4) 2_556 ?
C3S C2S 2.02(5) 2_556 ?
C4S C3S 0.74(6) 2_556 ?
C4S C2S 1.21(3) 2_556 ?
C4S C5S 1.553(19) . ?
C4S C4S 1.84(7) 2_556 ?
C4S I1S 2.54(2) 2_556 ?
C5S C2S 0.92(3) 2_556 ?
C5S I1S 1.033(11) 2_556 ?
C5S C6S 1.523(19) . ?
C5S C3S 1.80(4) 2_556 ?
C6S I1S 1.208(8) 2_556 ?
