#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306211.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_4306211
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 H29.5 Cu F12 I0.5 N4 O6'
_chemical_formula_weight         849.03
_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)) iodobutane 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                98.481(3)
_cell_angle_beta                 111.726(3)
_cell_angle_gamma                97.182(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7839(18)
_cell_length_b                   13.273(2)
_cell_length_c                   13.554(2)
_cell_measurement_reflns_used    4051
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.35
_cell_volume                     1748.1(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13711
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.422
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1127P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                3812
_reflns_number_total             5045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_11.cif
_cod_data_source_block           Bu-I240
_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_formula_sum        'C26 H29.50 Cu F12 I0.50 N4 O6'
_cod_database_code               4306211
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 1.0000 0.0423(2) Uani 1 2 d S . .
O1 O 0.3883(3) 0.58215(19) 1.0560(2) 0.0503(7) Uani 1 1 d . . .
C1 C 0.2416(5) 0.6239(4) 1.1383(5) 0.0719(13) Uani 1 1 d . . .
F1 F 0.3464(10) 0.6778(9) 1.2300(9) 0.116(4) Uani 0.50 1 d P . .
F2 F 0.1475(12) 0.5910(8) 1.1703(10) 0.133(4) Uani 0.50 1 d P . .
F3 F 0.2050(13) 0.6950(9) 1.0832(10) 0.139(5) Uani 0.50 1 d P . .
F1A F 0.2530(14) 0.7093(7) 1.1169(13) 0.134(5) Uani 0.50 1 d P . .
F2A F 0.2908(15) 0.6278(11) 1.2380(9) 0.155(5) Uani 0.50 1 d P . .
F3A F 0.1081(10) 0.5926(9) 1.1086(9) 0.114(4) Uani 0.50 1 d P . .
C2 C 0.2930(4) 0.5438(3) 1.0784(3) 0.0503(10) Uani 1 1 d . . .
C3 C 0.2313(4) 0.4408(3) 1.0550(4) 0.0596(11) Uani 1 1 d . . .
H3A H 0.1581 0.4231 1.0750 0.072 Uiso 1 1 calc R . .
C4 C 0.2730(4) 0.3625(3) 1.0032(3) 0.0505(10) Uani 1 1 d . . .
C5 C 0.1967(6) 0.2507(4) 0.9796(5) 0.0750(14) Uani 1 1 d . . .
F4 F 0.1640(13) 0.2029(8) 0.8834(9) 0.128(4) Uani 0.50 1 d P . .
F5 F 0.0848(11) 0.2452(8) 1.0047(12) 0.099(4) Uani 0.50 1 d P . .
F6 F 0.2786(19) 0.1913(11) 1.0416(15) 0.181(8) Uani 0.50 1 d P . .
F4A F 0.2787(12) 0.1927(8) 1.0084(14) 0.109(4) Uani 0.50 1 d P . .
F5A F 0.1256(14) 0.2347(11) 1.0295(12) 0.118(4) Uani 0.50 1 d P . .
F6A F 0.1212(14) 0.2222(10) 0.8763(9) 0.153(7) Uani 0.50 1 d P . .
O2 O 0.3683(3) 0.37173(19) 0.9715(2) 0.0513(7) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.5000 0.0480(2) Uani 1 2 d S . .
O3 O 0.0154(3) -0.04921(18) 0.6339(2) 0.0522(7) Uani 1 1 d . . .
C6 C -0.0092(6) -0.0611(4) 0.7962(4) 0.0732(14) Uani 1 1 d . . .
F7 F 0.1212(14) -0.0523(12) 0.8491(10) 0.127(5) Uani 0.50 1 d P . .
F8 F -0.1040(14) -0.1491(10) 0.7778(12) 0.115(5) Uani 0.50 1 d P . .
F9 F -0.0128(14) 0.0049(8) 0.8743(8) 0.093(4) Uani 0.50 1 d P . .
F7A F -0.0528(16) -0.1549(8) 0.7840(12) 0.110(5) Uani 0.50 1 d P . .
F8A F -0.0508(16) -0.0157(11) 0.8676(12) 0.131(5) Uani 0.50 1 d P . .
F9A F 0.108(2) -0.0889(14) 0.8214(10) 0.140(5) Uani 0.50 1 d P . .
C7 C -0.0482(5) -0.0222(3) 0.6904(3) 0.0530(11) Uani 1 1 d . . .
C8 C -0.1502(5) 0.0357(3) 0.6676(4) 0.0598(11) Uani 1 1 d . . .
H8A H -0.1896 0.0501 0.7181 0.072 Uiso 1 1 calc R . .
C9 C -0.1956(4) 0.0726(3) 0.5731(3) 0.0476(10) Uani 1 1 d . . .
C10 C -0.3093(5) 0.1341(4) 0.5531(4) 0.0610(12) Uani 1 1 d . . .
F10 F -0.2687(14) 0.2125(7) 0.5525(14) 0.146(5) Uani 0.50 1 d P . .
F11 F -0.3816(10) 0.1239(9) 0.6080(10) 0.107(4) Uani 0.50 1 d P . .
F12 F -0.4070(4) 0.0981(3) 0.4570(3) 0.1403(16) Uani 1 1 d . . .
F10A F -0.2653(11) 0.2421(6) 0.5553(9) 0.077(2) Uani 0.50 1 d P . .
F11A F -0.3507(12) 0.1443(10) 0.6339(9) 0.119(4) Uani 0.50 1 d P . .
O4 O -0.1534(3) 0.06397(19) 0.4979(2) 0.0484(7) Uani 1 1 d . . .
O01 O 0.4118(3) 0.5191(2) 0.8224(2) 0.0566(7) Uani 1 1 d . . .
N1 N 0.2870(3) 0.5280(2) 0.7703(3) 0.0486(8) Uani 1 1 d . . .
C01 C 0.2485(5) 0.6305(3) 0.7543(3) 0.0554(11) Uani 1 1 d . . .
C02 C 0.2973(5) 0.6588(3) 0.6664(4) 0.0773(14) Uani 1 1 d . . .
H02A H 0.3959 0.6723 0.6954 0.116 Uiso 1 1 calc R . .
H02B H 0.2650 0.7204 0.6448 0.116 Uiso 1 1 calc R . .
H02C H 0.2615 0.6015 0.6038 0.116 Uiso 1 1 calc R . .
C03 C 0.3206(5) 0.7119(3) 0.8589(4) 0.0691(13) Uani 1 1 d . . .
H03A H 0.4183 0.7193 0.8810 0.104 Uiso 1 1 calc R . .
H03B H 0.2952 0.6905 0.9154 0.104 Uiso 1 1 calc R . .
H03C H 0.2944 0.7778 0.8472 0.104 Uiso 1 1 calc R . .
C04 C 0.0919(4) 0.6008(3) 0.7137(3) 0.0526(10) Uani 1 1 d . . .
C05 C 0.0119(5) 0.6533(3) 0.6259(4) 0.0713(13) Uani 1 1 d . . .
H05A H -0.0846 0.6314 0.6074 0.107 Uiso 1 1 calc R . .
H05B H 0.0313 0.6342 0.5619 0.107 Uiso 1 1 calc R . .
H05C H 0.0377 0.7280 0.6518 0.107 Uiso 1 1 calc R . .
C06 C 0.0408(5) 0.6084(3) 0.8047(4) 0.0655(12) Uani 1 1 d . . .
H06A H -0.0579 0.5947 0.7737 0.098 Uiso 1 1 calc R . .
H06B H 0.0750 0.6776 0.8503 0.098 Uiso 1 1 calc R . .
H06C H 0.0728 0.5578 0.8480 0.098 Uiso 1 1 calc R . .
N2 N 0.0693(3) 0.4865(2) 0.6677(3) 0.0504(8) Uani 1 1 d . . .
O02 O -0.0480(3) 0.4323(2) 0.6089(2) 0.0641(8) Uani 1 1 d . . .
C07 C 0.1839(4) 0.4475(3) 0.7091(3) 0.0443(9) Uani 1 1 d . . .
C08 C 0.1943(4) 0.3416(3) 0.6890(3) 0.0414(9) Uani 1 1 d . . .
C09 C 0.0927(4) 0.2555(3) 0.6213(3) 0.0464(10) Uani 1 1 d . . .
H09A H 0.0014 0.2591 0.5825 0.056 Uiso 1 1 calc R . .
N3 N 0.1414(3) 0.1691(2) 0.6190(3) 0.0479(8) Uani 1 1 d . . .
N4 N 0.2755(3) 0.1981(2) 0.6863(3) 0.0520(9) Uani 1 1 d . . .
C041 C 0.3633(5) 0.1216(3) 0.7063(4) 0.0709(14) Uani 1 1 d . . .
H04A H 0.3116 0.0547 0.6581 0.085 Uiso 1 1 calc R . .
H04B H 0.4398 0.1429 0.6865 0.085 Uiso 1 1 calc R . .
C042 C 0.4159(9) 0.1072(6) 0.8142(6) 0.146(3) Uani 1 1 d . . .
H04C H 0.3409 0.0964 0.8383 0.175 Uiso 1 1 calc R . .
H04D H 0.4798 0.1705 0.8612 0.175 Uiso 1 1 calc R . .
C043 C 0.4913(11) 0.0119(9) 0.8284(8) 0.198(5) Uani 1 1 d . . .
H04E H 0.4620 -0.0286 0.8735 0.238 Uiso 1 1 calc R . .
H04F H 0.4655 -0.0333 0.7570 0.238 Uiso 1 1 calc R . .
C044 C 0.6104(13) 0.0394(8) 0.8689(13) 0.254(8) Uani 1 1 d . . .
H04G H 0.6533 -0.0206 0.8677 0.381 Uiso 1 1 calc R . .
H04H H 0.6375 0.0755 0.9434 0.381 Uiso 1 1 calc R . .
H04I H 0.6387 0.0857 0.8288 0.381 Uiso 1 1 calc R . .
C010 C 0.3095(4) 0.2991(3) 0.7281(3) 0.0514(10) Uani 1 1 d . . .
H01A H 0.3968 0.3356 0.7760 0.062 Uiso 1 1 calc R . .
I1S I -0.62700(18) 0.3015(2) 0.4431(2) 0.2589(12) Uani 0.50 1 d PD . 1
C1S C -0.535(2) 0.4293(12) 0.5639(11) 0.195(9) Uani 0.50 1 d PD . 1
H1SA H -0.4499 0.4102 0.5654 0.235 Uiso 0.50 1 d PR . 1
H1SB H -0.5312 0.4522 0.6360 0.235 Uiso 0.50 1 d PR . 1
C2S C -0.5000 0.5000 0.5000 0.62(2) Uani 1 2 d SD . 1
H2SA H -0.5813 0.5226 0.5043 0.743 Uiso 0.50 1 d PR . 1
H2SB H -0.5157 0.4723 0.4261 0.743 Uiso 0.50 1 d PR . 1
C3S C -0.3861(15) 0.5884(15) 0.5988(12) 0.746(16) Uani 0.50 1 d PD . 1
H3SA H -0.3120 0.5687 0.5789 0.895 Uiso 0.50 1 d PR . 1
H3SB H -0.3568 0.5997 0.6757 0.895 Uiso 0.50 1 d PR . 1
C4S C -0.4146(15) 0.6701(12) 0.5163(9) 0.280(7) Uani 0.50 1 d PD . 1
H4SA H -0.3304 0.7249 0.5497 0.420 Uiso 0.50 1 d PR . 1
H4SB H -0.4420 0.6598 0.4396 0.420 Uiso 0.50 1 d PR . 1
H4SC H -0.4873 0.6911 0.5375 0.420 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'
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_667 ?
O2 Cu1 O1 89.68(11) . 2_667 ?
O2 Cu1 O1 90.32(11) 2_667 2_667 ?
O2 Cu1 O1 90.32(11) . . ?
O2 Cu1 O1 89.68(11) 2_667 . ?
O1 Cu1 O1 179.997(2) 2_667 . ?
O2 Cu1 O01 86.21(10) . 2_667 ?
O2 Cu1 O01 93.79(10) 2_667 2_667 ?
O1 Cu1 O01 98.56(10) 2_667 2_667 ?
O1 Cu1 O01 81.44(10) . 2_667 ?
O2 Cu1 O01 93.79(10) . . ?
O2 Cu1 O01 86.21(10) 2_667 . ?
O1 Cu1 O01 81.43(10) 2_667 . ?
O1 Cu1 O01 98.56(10) . . ?
O01 Cu1 O01 180.0 2_667 . ?
C2 O1 Cu1 124.5(3) . . ?
F1A C1 F2A 112.3(11) . . ?
F1A C1 F2 121.2(9) . . ?
F2A C1 F2 69.4(8) . . ?
F1A C1 F3 24.3(9) . . ?
F2A C1 F3 131.3(10) . . ?
F2 C1 F3 109.6(9) . . ?
F1A C1 F3A 104.6(9) . . ?
F2A C1 F3A 104.2(10) . . ?
F2 C1 F3A 34.9(7) . . ?
F3 C1 F3A 84.1(9) . . ?
F1A C1 F1 79.2(9) . . ?
F2A C1 F1 39.6(8) . . ?
F2 C1 F1 104.8(8) . . ?
F3 C1 F1 103.0(8) . . ?
F3A C1 F1 135.5(8) . . ?
F1A C1 C2 114.8(8) . . ?
F2A C1 C2 111.4(7) . . ?
F2 C1 C2 118.2(6) . . ?
F3 C1 C2 110.8(7) . . ?
F3A C1 C2 108.8(6) . . ?
F1 C1 C2 109.2(6) . . ?
F2A F1 C1 63.7(10) . . ?
F2A F1 F1A 103.9(14) . . ?
C1 F1 F1A 46.6(5) . . ?
F3A F2 C1 75.2(13) . . ?
F3A F2 F2A 128.5(17) . . ?
C1 F2 F2A 53.7(7) . . ?
F1A F3 C1 69(2) . . ?
F1A F3 F3A 111(3) . . ?
C1 F3 F3A 48.8(6) . . ?
F3 F1A C1 87(2) . . ?
F3 F1A F1 139(3) . . ?
C1 F1A F1 54.1(7) . . ?
F1 F2A C1 76.8(14) . . ?
F1 F2A F2 126.5(17) . . ?
C1 F2A F2 56.9(7) . . ?
F2 F3A C1 69.9(12) . . ?
F2 F3A F3 105.9(15) . . ?
C1 F3A F3 47.1(6) . . ?
O1 C2 C3 127.9(4) . . ?
O1 C2 C1 113.7(4) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 C4 122.6(4) . . ?
O2 C4 C3 127.3(4) . . ?
O2 C4 C5 114.1(4) . . ?
C3 C4 C5 118.6(4) . . ?
F5A C5 F4A 102.3(11) . . ?
F5A C5 F4 121.8(9) . . ?
F4A C5 F4 87.5(10) . . ?
F5A C5 F6A 108.4(11) . . ?
F4A C5 F6A 110.9(11) . . ?
F4 C5 F6A 24.3(11) . . ?
F5A C5 F5 21.1(11) . . ?
F4A C5 F5 121.3(10) . . ?
F4 C5 F5 110.1(9) . . ?
F6A C5 F5 91.6(10) . . ?
F5A C5 F6 85.6(12) . . ?
F4A C5 F6 18.8(14) . . ?
F4 C5 F6 103.5(11) . . ?
F6A C5 F6 125.2(11) . . ?
F5 C5 F6 105.8(11) . . ?
F5A C5 C4 116.1(8) . . ?
F4A C5 C4 110.0(7) . . ?
F4 C5 C4 113.4(7) . . ?
F6A C5 C4 108.9(7) . . ?
F5 C5 C4 112.3(6) . . ?
F6 C5 C4 111.1(8) . . ?
F6A F4 C5 82(2) . . ?
F6A F4 F4A 126(3) . . ?
C5 F4 F4A 45.8(6) . . ?
F5A F5 C5 62(3) . . ?
C5 F6 F5A 43.1(7) . . ?
C5 F4A F4 46.8(7) . . ?
F5 F5A C5 97(4) . . ?
F5 F5A F6 145(4) . . ?
C5 F5A F6 51.3(8) . . ?
F4 F6A C5 74(2) . . ?
C4 O2 Cu1 125.9(3) . . ?
O4 Cu2 O4 180.0 2_556 . ?
O4 Cu2 O3 92.25(11) 2_556 2_556 ?
O4 Cu2 O3 87.75(11) . 2_556 ?
O4 Cu2 O3 87.75(11) 2_556 . ?
O4 Cu2 O3 92.25(11) . . ?
O3 Cu2 O3 180.0 2_556 . ?
C7 O3 Cu2 123.8(3) . . ?
F7A C6 F9A 83.8(11) . . ?
F7A C6 F7 102.7(11) . . ?
F9A C6 F7 23.8(11) . . ?
F7A C6 F9 120.3(10) . . ?
F9A C6 F9 112.0(10) . . ?
F7 C6 F9 89.9(9) . . ?
F7A C6 F8A 104.3(11) . . ?
F9A C6 F8A 123.8(10) . . ?
F7 C6 F8A 104.6(10) . . ?
F9 C6 F8A 19.2(11) . . ?
F7A C6 F8 23.2(11) . . ?
F9A C6 F8 106.8(11) . . ?
F7 C6 F8 124.1(10) . . ?
F9 C6 F8 107.4(10) . . ?
F8A C6 F8 88.8(10) . . ?
F7A C6 C7 114.0(8) . . ?
F9A C6 C7 110.6(8) . . ?
F7 C6 C7 114.3(8) . . ?
F9 C6 C7 112.5(7) . . ?
F8A C6 C7 115.5(7) . . ?
F8 C6 C7 107.2(7) . . ?
F9A F7 C6 77(3) . . ?
F7A F8 C6 64(2) . . ?
F8 F7A C6 93(3) . . ?
F8 F7A F9A 142(3) . . ?
C6 F7A F9A 49.5(8) . . ?
F7 F9A C6 79(3) . . ?
F7 F9A F7A 116(4) . . ?
C6 F9A F7A 46.7(8) . . ?
O3 C7 C8 128.3(4) . . ?
O3 C7 C6 114.5(4) . . ?
C8 C7 C6 117.2(4) . . ?
C9 C8 C7 122.1(4) . . ?
O4 C9 C8 128.3(4) . . ?
O4 C9 C10 112.7(4) . . ?
C8 C9 C10 119.0(4) . . ?
F10 C10 F11 116.8(11) . . ?
F10 C10 F12 105.5(9) . . ?
F11 C10 F12 97.1(6) . . ?
F10 C10 F11A 104.7(11) . . ?
F11 C10 F11A 18.2(9) . . ?
F12 C10 F11A 114.4(7) . . ?
F10 C10 F10A 5.6(13) . . ?
F11 C10 F10A 111.6(8) . . ?
F12 C10 F10A 105.0(6) . . ?
F11A C10 F10A 100.1(8) . . ?
F10 C10 C9 108.1(8) . . ?
F11 C10 C9 116.7(7) . . ?
F12 C10 C9 111.6(4) . . ?
F11A C10 C9 112.0(6) . . ?
F10A C10 C9 113.2(6) . . ?
C9 O4 Cu2 124.5(3) . . ?
N1 O01 Cu1 124.4(2) . . ?
O01 N1 C07 124.4(3) . . ?
O01 N1 C01 122.3(3) . . ?
C07 N1 C01 112.2(3) . . ?
N1 C01 C03 110.5(3) . . ?
N1 C01 C02 104.9(4) . . ?
C03 C01 C02 110.0(4) . . ?
N1 C01 C04 100.7(3) . . ?
C03 C01 C04 116.3(4) . . ?
C02 C01 C04 113.5(4) . . ?
N2 C04 C05 109.4(3) . . ?
N2 C04 C06 105.7(3) . . ?
C05 C04 C06 110.9(4) . . ?
N2 C04 C01 100.4(3) . . ?
C05 C04 C01 115.6(4) . . ?
C06 C04 C01 113.7(4) . . ?
O02 N2 C07 124.8(3) . . ?
O02 N2 C04 122.5(3) . . ?
C07 N2 C04 112.0(3) . . ?
N1 C07 N2 107.7(3) . . ?
N1 C07 C08 126.2(3) . . ?
N2 C07 C08 126.1(3) . . ?
C010 C08 C09 103.4(3) . . ?
C010 C08 C07 127.8(3) . . ?
C09 C08 C07 128.7(3) . . ?
N3 C09 C08 111.7(3) . . ?
C09 N3 N4 105.1(3) . . ?
C010 N4 N3 111.6(3) . . ?
C010 N4 C041 127.5(4) . . ?
N3 N4 C041 120.9(3) . . ?
C042 C041 N4 115.2(4) . . ?
C041 C042 C043 113.4(6) . . ?
C044 C043 C042 111.8(13) . . ?
N4 C010 C08 108.2(3) . . ?
C4S I1S C3S 78.7(12) 2_466 2_466 ?
C4S I1S C1S 20.2(13) 2_466 . ?
C3S I1S C1S 65.5(7) 2_466 . ?
C2S C1S C4S 100.9(9) . 2_466 ?
C2S C1S C3S 52.8(7) . 2_466 ?
C4S C1S C3S 53.6(7) 2_466 2_466 ?
C2S C1S I1S 98.3(7) . . ?
C4S C1S I1S 8.0(5) 2_466 . ?
C3S C1S I1S 48.3(6) 2_466 . ?
C1S C2S C1S 179.998(4) . 2_466 ?
C1S C2S C3S 80.9(8) . 2_466 ?
C1S C2S C3S 99.1(8) 2_466 2_466 ?
C1S C2S C3S 99.1(8) . . ?
C1S C2S C3S 80.9(8) 2_466 . ?
C3S C2S C3S 179.997(4) 2_466 . ?
C2S C3S I1S 109.2(6) . 2_466 ?
C2S C3S C4S 88.2(8) . . ?
I1S C3S C4S 21.0(6) 2_466 . ?
C2S C3S C1S 46.3(6) . 2_466 ?
I1S C3S C1S 66.2(6) 2_466 2_466 ?
C4S C3S C1S 46.3(7) . 2_466 ?
I1S C4S C1S 151.8(18) 2_466 2_466 ?
I1S C4S C3S 80.3(11) 2_466 . ?
C1S C4S C3S 80.1(11) 2_466 . ?
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 1.965(3) . ?
Cu1 O2 1.965(3) 2_667 ?
Cu1 O1 1.994(3) 2_667 ?
Cu1 O1 1.994(3) . ?
Cu1 O01 2.304(3) 2_667 ?
Cu1 O01 2.304(3) . ?
O1 C2 1.246(5) . ?
C1 F1A 1.214(11) . ?
C1 F2A 1.246(11) . ?
C1 F2 1.296(11) . ?
C1 F3 1.300(13) . ?
C1 F3A 1.334(11) . ?
C1 F1 1.353(11) . ?
C1 C2 1.524(6) . ?
F1 F2A 0.885(17) . ?
F1 F1A 1.641(18) . ?
F2 F3A 0.790(16) . ?
F2 F2A 1.448(16) . ?
F3 F1A 0.54(2) . ?
F3 F3A 1.764(18) . ?
C2 C3 1.379(5) . ?
C3 C4 1.381(6) . ?
C4 O2 1.252(5) . ?
C4 C5 1.529(6) . ?
C5 F5A 1.216(15) . ?
C5 F4A 1.238(12) . ?
C5 F4 1.259(11) . ?
C5 F6A 1.299(12) . ?
C5 F5 1.367(15) . ?
C5 F6 1.389(17) . ?
F4 F6A 0.54(2) . ?
F4 F4A 1.726(19) . ?
F5 F5A 0.50(2) . ?
F6 F5A 1.77(2) . ?
Cu2 O4 1.944(3) 2_556 ?
Cu2 O4 1.944(3) . ?
Cu2 O3 1.975(3) 2_556 ?
Cu2 O3 1.975(3) . ?
O3 C7 1.246(5) . ?
C6 F7A 1.238(13) . ?
C6 F9A 1.294(18) . ?
C6 F7 1.301(14) . ?
C6 F9 1.287(13) . ?
C6 F8A 1.311(15) . ?
C6 F8 1.377(14) . ?
C6 C7 1.526(6) . ?
F7 F9A 0.53(2) . ?
F8 F7A 0.54(3) . ?
F7A F9A 1.69(2) . ?
C7 C8 1.387(6) . ?
C8 C9 1.378(6) . ?
C9 O4 1.258(5) . ?
C9 C10 1.521(6) . ?
C10 F10 1.080(11) . ?
C10 F11 1.269(11) . ?
C10 F12 1.308(5) . ?
C10 F11A 1.323(12) . ?
C10 F10A 1.445(9) . ?
O01 N1 1.298(4) . ?
N1 C07 1.350(5) . ?
N1 C01 1.493(5) . ?
C01 C03 1.518(5) . ?
C01 C02 1.544(6) . ?
C01 C04 1.546(6) . ?
C04 N2 1.505(5) . ?
C04 C05 1.510(5) . ?
C04 C06 1.522(6) . ?
N2 O02 1.269(4) . ?
N2 C07 1.357(5) . ?
C07 C08 1.418(5) . ?
C08 C010 1.386(5) . ?
C08 C09 1.407(5) . ?
C09 N3 1.321(5) . ?
N3 N4 1.361(4) . ?
N4 C010 1.323(5) . ?
N4 C041 1.460(5) . ?
C041 C042 1.413(8) . ?
C042 C043 1.584(10) . ?
C043 C044 1.177(13) . ?
I1S C4S 0.600(16) 2_466 ?
I1S C3S 1.653(16) 2_466 ?
I1S C1S 2.025(15) . ?
C1S C2S 1.474(13) . ?
C1S C4S 1.48(2) 2_466 ?
C1S C3S 2.01(2) 2_466 ?
C2S C1S 1.474(13) 2_466 ?
C2S C3S 1.624(18) 2_466 ?
C2S C3S 1.624(18) . ?
C3S I1S 1.653(16) 2_466 ?
C3S C4S 1.645(13) . ?
C3S C1S 2.01(2) 2_466 ?
C4S I1S 0.600(16) 2_466 ?
C4S C1S 1.48(2) 2_466 ?
