#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306268.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_4306268
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                98.350(2)
_cell_angle_beta                 111.376(2)
_cell_angle_gamma                97.192(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7959(14)
_cell_length_b                   13.2870(17)
_cell_length_c                   13.3121(17)
_cell_measurement_reflns_used    5742
_cell_measurement_temperature    205(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.34
_cell_volume                     1726.2(4)
_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      205(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0354
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13432
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             858
_refine_diff_density_max         0.471
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.471
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0746P)²+2.6005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                4288
_reflns_number_total             4958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_68.cif
_cod_data_source_block           C5I-205
_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        'C26.50 H30.50 Cu F12 I0.50 N4 O6'
_cod_database_code               4306268
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 0.0353(2) Uani 1 2 d S . .
O1 O 0.1081(3) 0.91821(19) 0.9421(2) 0.0411(6) Uani 1 1 d . . .
C1 C 0.2552(5) 0.8770(4) 0.8592(5) 0.0611(12) Uani 1 1 d . . .
F1 F 0.1490(12) 0.8233(10) 0.7661(11) 0.102(4) Uani 0.50 1 d P . .
F2 F 0.3477(19) 0.9096(11) 0.8281(16) 0.133(8) Uani 0.50 1 d P . .
F3 F 0.2674(10) 0.7863(8) 0.9112(9) 0.067(2) Uani 0.50 1 d P . .
F1A F 0.266(2) 0.8070(12) 0.8860(16) 0.158(9) Uani 0.50 1 d P . .
F2A F 0.2078(17) 0.8720(14) 0.7592(9) 0.122(5) Uani 0.50 1 d P . .
F3A F 0.3901(13) 0.9032(13) 0.8922(11) 0.098(4) Uani 0.50 1 d P . .
C2 C 0.2044(4) 0.9563(3) 0.9205(3) 0.0423(9) Uani 1 1 d . . .
C3 C 0.2657(4) 1.0580(3) 0.9433(4) 0.0520(11) Uani 1 1 d . . .
H3A H 0.3391 1.0754 0.9229 0.062 Uiso 1 1 calc R . .
C4 C 0.2234(4) 1.1359(3) 0.9950(3) 0.0420(9) Uani 1 1 d . . .
C5 C 0.2995(5) 1.2470(4) 1.0185(4) 0.0586(12) Uani 1 1 d . . .
F4 F 0.2164(17) 1.3053(12) 0.9845(19) 0.123(8) Uani 0.50 1 d P . .
F5 F 0.366(2) 1.2791(17) 1.1230(15) 0.124(8) Uani 0.50 1 d P . .
F6 F 0.379(2) 1.2568(16) 0.9883(19) 0.136(8) Uani 0.50 1 d P . .
F4A F 0.2198(19) 1.3047(14) 0.9622(15) 0.128(9) Uani 0.50 1 d P . .
F5A F 0.335(2) 1.2940(16) 1.1182(15) 0.097(7) Uani 0.50 1 d P . .
F6A F 0.4071(15) 1.2567(14) 0.9772(13) 0.075(3) Uani 0.50 1 d P . .
O2 O 0.1281(3) 1.12776(19) 1.0266(2) 0.0415(6) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.5000 1.5000 0.0411(2) Uani 1 2 d S . .
O3 O 0.6518(3) 1.43878(19) 1.4978(2) 0.0415(6) Uani 1 1 d . . .
C6 C 0.8050(5) 1.3697(3) 1.4384(4) 0.0542(11) Uani 1 1 d . . .
F7 F 0.8558(4) 1.3676(3) 1.3638(3) 0.1022(12) Uani 1 1 d . . .
F8 F 0.896(2) 1.3972(19) 1.5394(14) 0.110(7) Uani 0.50 1 d P . .
F9 F 0.7652(3) 1.2744(3) 1.4410(4) 0.0998(12) Uani 1 1 d . . .
F7A F 0.9086(17) 1.4201(18) 1.5204(16) 0.124(8) Uani 0.50 1 d P . .
C7 C 0.6892(4) 1.4290(3) 1.4189(3) 0.0413(9) Uani 1 1 d . . .
C8 C 0.6382(4) 1.4633(3) 1.3226(4) 0.0497(10) Uani 1 1 d . . .
H8A H 0.6739 1.4476 1.2687 0.060 Uiso 1 1 calc R . .
C9 C 0.5364(4) 1.5201(3) 1.3018(3) 0.0450(10) Uani 1 1 d . . .
C10 C 0.4892(6) 1.5559(4) 1.1926(4) 0.0614(13) Uani 1 1 d . . .
F10 F 0.494(2) 1.4941(9) 1.1140(12) 0.085(5) Uani 0.50 1 d P . .
F11 F 0.535(3) 1.6337(10) 1.1961(18) 0.148(8) Uani 0.50 1 d P . .
F12 F 0.3698(19) 1.5794(12) 1.1631(14) 0.108(7) Uani 0.50 1 d P . .
F10A F 0.534(3) 1.5133(14) 1.1218(15) 0.140(8) Uani 0.50 1 d P . .
F11A F 0.554(2) 1.6642(11) 1.2122(16) 0.099(4) Uani 0.50 1 d P . .
F12A F 0.355(2) 1.5265(12) 1.1447(15) 0.113(6) Uani 0.50 1 d P . .
O4 O 0.4772(3) 1.54793(19) 1.3625(2) 0.0440(6) Uani 1 1 d . . .
O01 O 0.0910(3) 0.9819(2) 1.1827(2) 0.0459(7) Uani 1 1 d . . .
N1 N 0.2146(3) 0.9737(2) 1.2330(3) 0.0389(7) Uani 1 1 d . . .
C01 C 0.2537(4) 0.8714(3) 1.2492(3) 0.0460(10) Uani 1 1 d . . .
C02 C 0.2103(5) 0.8436(4) 1.3404(4) 0.0626(12) Uani 1 1 d . . .
H02A H 0.1121 0.8284 1.3132 0.094 Uiso 1 1 calc R . .
H02B H 0.2457 0.9015 1.4030 0.094 Uiso 1 1 calc R . .
H02C H 0.2455 0.7833 1.3630 0.094 Uiso 1 1 calc R . .
C03 C 0.1801(5) 0.7900(3) 1.1448(4) 0.0568(11) Uani 1 1 d . . .
H03A H 0.0837 0.7777 1.1288 0.085 Uiso 1 1 calc R . .
H03B H 0.2135 0.7261 1.1544 0.085 Uiso 1 1 calc R . .
H03C H 0.1959 0.8139 1.0842 0.085 Uiso 1 1 calc R . .
C04 C 0.4090(4) 0.9014(3) 1.2864(3) 0.0442(9) Uani 1 1 d . . .
C05 C 0.4562(5) 0.8933(3) 1.1922(4) 0.0548(11) Uani 1 1 d . . .
H05A H 0.5544 0.9110 1.2214 0.082 Uiso 1 1 calc R . .
H05B H 0.4184 0.9408 1.1457 0.082 Uiso 1 1 calc R . .
H05C H 0.4261 0.8230 1.1491 0.082 Uiso 1 1 calc R . .
C06 C 0.4909(5) 0.8495(4) 1.3744(4) 0.0593(12) Uani 1 1 d . . .
H06A H 0.5864 0.8702 1.3897 0.089 Uiso 1 1 calc R . .
H06B H 0.4639 0.7748 1.3492 0.089 Uiso 1 1 calc R . .
H06C H 0.4752 0.8699 1.4410 0.089 Uiso 1 1 calc R . .
N2 N 0.4316(3) 1.0154(2) 1.3322(3) 0.0409(7) Uani 1 1 d . . .
O02 O 0.5485(3) 1.0689(2) 1.3894(2) 0.0520(7) Uani 1 1 d . . .
C07 C 0.3167(4) 1.0533(3) 1.2926(3) 0.0370(8) Uani 1 1 d . . .
C08 C 0.3066(4) 1.1592(3) 1.3134(3) 0.0359(8) Uani 1 1 d . . .
C09 C 0.4081(4) 1.2451(3) 1.3793(3) 0.0385(9) Uani 1 1 d . . .
H09A H 0.4993 1.2414 1.4173 0.046 Uiso 1 1 calc R . .
N3 N 0.3604(3) 1.3310(2) 1.3813(3) 0.0413(7) Uani 1 1 d . . .
N4 N 0.2269(3) 1.3022(2) 1.3153(3) 0.0453(8) Uani 1 1 d . . .
C041 C 0.1398(5) 1.3790(4) 1.2954(4) 0.0629(13) Uani 1 1 d . . .
H04A H 0.0701 1.3631 1.3246 0.075 Uiso 1 1 calc R . .
H04B H 0.1947 1.4473 1.3367 0.075 Uiso 1 1 calc R . .
C042 C 0.0751(8) 1.3846(6) 1.1834(6) 0.118(3) Uani 1 1 d . . .
H04C H 0.0047 1.3225 1.1437 0.141 Uiso 1 1 calc R . .
H04D H 0.1412 1.3883 1.1489 0.141 Uiso 1 1 calc R . .
C043 C 0.0064(13) 1.4892(14) 1.1773(10) 0.201(8) Uani 1 1 d . . .
H04E H 0.0168 1.5240 1.2509 0.241 Uiso 1 1 calc R . .
H04F H 0.0479 1.5381 1.1449 0.241 Uiso 1 1 calc R . .
C044 C -0.1009(19) 1.4591(10) 1.1245(19) 0.272(10) Uani 1 1 d . . .
H04G H -0.1489 1.5162 1.1146 0.408 Uiso 1 1 calc R . .
H04H H -0.1402 1.4119 1.1589 0.408 Uiso 1 1 calc R . .
H04I H -0.1085 1.4225 1.0533 0.408 Uiso 1 1 calc R . .
C010 C 0.1918(4) 1.2016(3) 1.2748(3) 0.0431(9) Uani 1 1 d . . .
H01A H 0.1043 1.1652 1.2280 0.052 Uiso 1 1 calc R . .
I1S I 0.14889(12) 0.24347(12) 0.56572(15) 0.1422(5) Uani 0.50 1 d P . .
C2S C 0.0191(18) 0.1177(16) 0.4782(17) 0.127(6) Uani 0.50 1 d PD . .
H2SA H 0.0244 0.1006 0.4072 0.152 Uiso 0.50 1 d PR . .
H2SB H -0.0698 0.1309 0.4698 0.152 Uiso 0.50 1 d PR . .
C3S C 0.052(3) 0.038(3) 0.548(4) 0.68(9) Uani 0.50 1 d PD . .
H3SA H 0.0537 0.0568 0.6209 0.811 Uiso 0.50 1 d PR . .
H3SB H 0.1376 0.0209 0.5509 0.811 Uiso 0.50 1 d PR . .
C4S C -0.069(4) -0.0494(16) 0.480(3) 0.25(2) Uani 0.50 1 d PD . .
H4SA H -0.0745 -0.0649 0.4051 0.299 Uiso 0.50 1 d PR . .
H4SB H -0.1534 -0.0333 0.4806 0.299 Uiso 0.50 1 d PR . .
C5S C -0.0948(18) -0.1694(8) 0.4632(18) 0.218(18) Uani 0.50 1 d PD . .
H5SA H -0.0995 -0.1588 0.5348 0.261 Uiso 0.50 1 d PR . .
H5SB H -0.0078 -0.1844 0.4675 0.261 Uiso 0.50 1 d PR . .
C6S C -0.1591(7) -0.2298(9) 0.3463(7) 0.051(3) Uani 0.50 1 d PD . .
H6SA H -0.1499 -0.2926 0.3733 0.077 Uiso 0.50 1 d PR . .
H6SB H -0.2454 -0.2137 0.3427 0.077 Uiso 0.50 1 d PR . .
H6SC H -0.1532 -0.2395 0.2751 0.077 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 179.999(1) 2_577 . ?
O2 Cu1 O1 88.79(11) 2_577 . ?
O2 Cu1 O1 91.21(11) . . ?
O2 Cu1 O1 91.21(11) 2_577 2_577 ?
O2 Cu1 O1 88.79(11) . 2_577 ?
O1 Cu1 O1 179.998(2) . 2_577 ?
O2 Cu1 O01 93.72(10) 2_577 2_577 ?
O2 Cu1 O01 86.28(10) . 2_577 ?
O1 Cu1 O01 81.23(10) . 2_577 ?
O1 Cu1 O01 98.78(10) 2_577 2_577 ?
O2 Cu1 O01 86.28(10) 2_577 . ?
O2 Cu1 O01 93.72(10) . . ?
O1 Cu1 O01 98.77(10) . . ?
O1 Cu1 O01 81.22(10) 2_577 . ?
O01 Cu1 O01 179.999(1) 2_577 . ?
C2 O1 Cu1 124.3(2) . . ?
F1A C1 F2A 117.0(13) . . ?
F1A C1 F2 112.9(13) . . ?
F2A C1 F2 69.9(10) . . ?
F1A C1 F3A 90.1(15) . . ?
F2A C1 F3A 106.2(10) . . ?
F2 C1 F3A 37.1(9) . . ?
F1A C1 F1 88.5(14) . . ?
F2A C1 F1 39.6(9) . . ?
F2 C1 F1 106.0(10) . . ?
F3A C1 F1 136.8(8) . . ?
F1A C1 F3 8.4(13) . . ?
F2A C1 F3 124.3(10) . . ?
F2 C1 F3 118.2(10) . . ?
F3A C1 F3 91.6(8) . . ?
F1 C1 F3 93.0(8) . . ?
F1A C1 C2 117.6(9) . . ?
F2A C1 C2 112.6(7) . . ?
F2 C1 C2 118.0(7) . . ?
F3A C1 C2 110.0(7) . . ?
F1 C1 C2 108.8(7) . . ?
F3 C1 C2 109.4(6) . . ?
F2A F1 C1 61.8(12) . . ?
F2A F1 F1A 91.9(17) . . ?
C1 F1 F1A 38.1(7) . . ?
F3A F2 C1 76.4(16) . . ?
F3A F2 F2A 129(2) . . ?
C1 F2 F2A 53.8(8) . . ?
C1 F1A F1 53.4(10) . . ?
C1 F1A F3A 51.9(10) . . ?
F1 F1A F3A 95.3(8) . . ?
F1 F2A C1 78.6(16) . . ?
F1 F2A F2 129(2) . . ?
C1 F2A F2 56.3(7) . . ?
F2 F3A C1 66.5(16) . . ?
F2 F3A F1A 93(2) . . ?
C1 F3A F1A 38.0(8) . . ?
O1 C2 C3 128.3(4) . . ?
O1 C2 C1 113.7(4) . . ?
C3 C2 C1 118.0(4) . . ?
C2 C3 C4 122.1(4) . . ?
O2 C4 C3 127.9(4) . . ?
O2 C4 C5 113.8(4) . . ?
C3 C4 C5 118.3(4) . . ?
F6 C5 F4 111.2(15) . . ?
F6 C5 F5A 113.3(15) . . ?
F4 C5 F5A 91.4(16) . . ?
F6 C5 F5 101.8(17) . . ?
F4 C5 F5 108.6(15) . . ?
F5A C5 F5 18(2) . . ?
F6 C5 F4A 99.5(17) . . ?
F4 C5 F4A 13.6(17) . . ?
F5A C5 F4A 102.9(14) . . ?
F5 C5 F4A 119.2(15) . . ?
F6 C5 F6A 1.9(18) . . ?
F4 C5 F6A 112.8(12) . . ?
F5A C5 F6A 114.1(12) . . ?
F5 C5 F6A 102.1(12) . . ?
F4A C5 F6A 101.0(12) . . ?
F6 C5 C4 115.4(12) . . ?
F4 C5 C4 109.8(9) . . ?
F5A C5 C4 113.2(10) . . ?
F5 C5 C4 109.7(11) . . ?
F4A C5 C4 110.8(9) . . ?
F6A C5 C4 113.6(8) . . ?
C4 O2 Cu1 125.1(2) . . ?
O3 Cu2 O3 179.998(2) 2_688 . ?
O3 Cu2 O4 87.78(11) 2_688 . ?
O3 Cu2 O4 92.22(11) . . ?
O3 Cu2 O4 92.22(11) 2_688 2_688 ?
O3 Cu2 O4 87.78(11) . 2_688 ?
O4 Cu2 O4 180.00(13) . 2_688 ?
C7 O3 Cu2 124.7(3) . . ?
F7A C6 F9 116.2(12) . . ?
F7A C6 F7 98.5(11) . . ?
F9 C6 F7 107.1(4) . . ?
F7A C6 F8 21(2) . . ?
F9 C6 F8 97.4(12) . . ?
F7 C6 F8 113.7(10) . . ?
F7A C6 C7 109.9(11) . . ?
F9 C6 C7 110.8(4) . . ?
F7 C6 C7 113.9(4) . . ?
F8 C6 C7 112.5(10) . . ?
O3 C7 C8 128.1(4) . . ?
O3 C7 C6 112.2(4) . . ?
C8 C7 C6 119.6(4) . . ?
C7 C8 C9 122.3(4) . . ?
O4 C9 C8 127.9(4) . . ?
O4 C9 C10 114.2(4) . . ?
C8 C9 C10 117.8(4) . . ?
F11 C10 F10 110.9(16) . . ?
F11 C10 F12 91(2) . . ?
F10 C10 F12 109.2(12) . . ?
F11 C10 F10A 94.7(18) . . ?
F10 C10 F10A 19.7(16) . . ?
F12 C10 F10A 122.4(13) . . ?
F11 C10 F12A 119.2(17) . . ?
F10 C10 F12A 87.1(13) . . ?
F12 C10 F12A 30.2(9) . . ?
F10A C10 F12A 105.1(14) . . ?
F11 C10 F11A 7.3(18) . . ?
F10 C10 F11A 117.6(10) . . ?
F12 C10 F11A 91.6(12) . . ?
F10A C10 F11A 100.7(12) . . ?
F12A C10 F11A 120.7(13) . . ?
F11 C10 C9 115.1(13) . . ?
F10 C10 C9 114.0(9) . . ?
F12 C10 C9 114.2(7) . . ?
F10A C10 C9 114.4(10) . . ?
F12A C10 C9 107.6(9) . . ?
F11A C10 C9 108.5(9) . . ?
C10 F11 F12 49.6(14) . . ?
C10 F11 F10A 47.6(10) . . ?
F12 F11 F10A 82.3(12) . . ?
F12A F12 C10 78(3) . . ?
F12A F12 F11 114(3) . . ?
C10 F12 F11 39.1(9) . . ?
C10 F10A F11 37.7(10) . . ?
F12 F12A C10 72(3) . . ?
C9 O4 Cu2 123.6(3) . . ?
N1 O01 Cu1 123.7(2) . . ?
O01 N1 C07 124.8(3) . . ?
O01 N1 C01 122.0(3) . . ?
C07 N1 C01 112.2(3) . . ?
N1 C01 C03 110.6(3) . . ?
N1 C01 C02 105.4(3) . . ?
C03 C01 C02 109.9(4) . . ?
N1 C01 C04 100.3(3) . . ?
C03 C01 C04 116.3(4) . . ?
C02 C01 C04 113.3(4) . . ?
N2 C04 C06 109.6(3) . . ?
N2 C04 C05 105.6(3) . . ?
C06 C04 C05 110.8(4) . . ?
N2 C04 C01 100.6(3) . . ?
C06 C04 C01 115.4(4) . . ?
C05 C04 C01 113.8(4) . . ?
O02 N2 C07 125.5(3) . . ?
O02 N2 C04 122.2(3) . . ?
C07 N2 C04 111.7(3) . . ?
N1 C07 N2 108.2(3) . . ?
N1 C07 C08 126.3(3) . . ?
N2 C07 C08 125.5(3) . . ?
C010 C08 C09 103.5(3) . . ?
C010 C08 C07 127.6(3) . . ?
C09 C08 C07 128.9(3) . . ?
N3 C09 C08 111.8(3) . . ?
C09 N3 N4 105.0(3) . . ?
C010 N4 N3 111.9(3) . . ?
C010 N4 C041 127.3(4) . . ?
N3 N4 C041 120.7(3) . . ?
C042 C041 N4 115.0(4) . . ?
C041 C042 C043 108.7(6) . . ?
C044 C043 C042 104.0(17) . . ?
N4 C010 C08 107.8(3) . . ?
C5S I1S C6S 86.0(11) 2_556 2_556 ?
C5S I1S C2S 15.1(14) 2_556 . ?
C6S I1S C2S 98.2(8) 2_556 . ?
C5S I1S C4S 13.8(14) 2_556 2_556 ?
C6S I1S C4S 80.3(12) 2_556 2_556 ?
C2S I1S C4S 27.9(8) . 2_556 ?
C5S C2S C4S 89(2) 2_556 2_556 ?
C5S C2S C3S 90(2) 2_556 . ?
C4S C2S C3S 17(3) 2_556 . ?
C5S C2S C3S 135(2) 2_556 2_556 ?
C4S C2S C3S 47.7(15) 2_556 2_556 ?
C3S C2S C3S 46(2) . 2_556 ?
C5S C2S I1S 15.5(12) 2_556 . ?
C4S C2S I1S 103.8(18) 2_556 . ?
C3S C2S I1S 105.0(18) . . ?
C3S C2S I1S 150.9(13) 2_556 . ?
C4S C3S C3S 85(8) 2_556 2_556 ?
C4S C3S C4S 104(8) 2_556 . ?
C3S C3S C4S 19(2) 2_556 . ?
C4S C3S C2S 47(4) 2_556 . ?
C3S C3S C2S 87(2) 2_556 . ?
C4S C3S C2S 100(2) . . ?
C4S C3S C2S 116(7) 2_556 2_556 ?
C3S C3S C2S 47.1(15) 2_556 2_556 ?
C4S C3S C2S 36.2(15) . 2_556 ?
C2S C3S C2S 134(2) . 2_556 ?
C4S C3S C5S 54(5) 2_556 2_556 ?
C3S C3S C5S 120(3) 2_556 2_556 ?
C4S C3S C5S 133(2) . 2_556 ?
C2S C3S C5S 33.7(11) . 2_556 ?
C2S C3S C5S 167(3) 2_556 2_556 ?
C3S C4S C2S 116(6) 2_556 2_556 ?
C3S C4S C3S 76(8) 2_556 . ?
C2S C4S C3S 96(3) 2_556 . ?
C3S C4S C5S 111(6) 2_556 . ?
C2S C4S C5S 39.8(13) 2_556 . ?
C3S C4S C5S 135(3) . . ?
C3S C4S I1S 111(7) 2_556 2_556 ?
C2S C4S I1S 48.4(13) 2_556 2_556 ?
C3S C4S I1S 144(2) . 2_556 ?
C5S C4S I1S 9.0(9) . 2_556 ?
C2S C5S I1S 149(3) 2_556 2_556 ?
C2S C5S C6S 149.2(19) 2_556 . ?
I1S C5S C6S 51.5(9) 2_556 . ?
C2S C5S C4S 51.5(14) 2_556 . ?
I1S C5S C4S 157(2) 2_556 . ?
C6S C5S C4S 117(2) . . ?
C2S C5S C3S 56.8(16) 2_556 2_556 ?
I1S C5S C3S 154(2) 2_556 2_556 ?
C6S C5S C3S 104.9(19) . 2_556 ?
C4S C5S C3S 15(2) . 2_556 ?
I1S C6S C5S 42.6(5) 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 1.949(2) 2_577 ?
Cu1 O2 1.949(2) . ?
Cu1 O1 1.966(3) . ?
Cu1 O1 1.966(3) 2_577 ?
Cu1 O01 2.329(3) 2_577 ?
Cu1 O01 2.329(3) . ?
O1 C2 1.245(5) . ?
C1 F1A 1.049(13) . ?
C1 F2A 1.227(12) . ?
C1 F2 1.265(13) . ?
C1 F3A 1.341(14) . ?
C1 F1 1.365(13) . ?
C1 F3 1.471(10) . ?
C1 C2 1.515(6) . ?
F1 F2A 0.887(17) . ?
F1 F1A 1.70(2) . ?
F2 F3A 0.83(2) . ?
F2 F2A 1.43(2) . ?
F1A F3A 1.70(2) . ?
C2 C3 1.367(6) . ?
C3 C4 1.376(6) . ?
C4 O2 1.244(5) . ?
C4 C5 1.526(6) . ?
C5 F6 1.071(15) . ?
C5 F4 1.260(15) . ?
C5 F5A 1.275(17) . ?
C5 F5 1.286(19) . ?
C5 F4A 1.323(16) . ?
C5 F6A 1.455(13) . ?
Cu2 O3 1.926(2) 2_688 ?
Cu2 O3 1.926(2) . ?
Cu2 O4 1.966(3) . ?
Cu2 O4 1.966(3) 2_688 ?
O3 C7 1.250(5) . ?
C6 F7A 1.266(17) . ?
C6 F9 1.295(5) . ?
C6 F7 1.297(5) . ?
C6 F8 1.308(18) . ?
C6 C7 1.523(6) . ?
C7 C8 1.369(6) . ?
C8 C9 1.378(6) . ?
C9 O4 1.245(5) . ?
C9 C10 1.524(6) . ?
C10 F11 1.074(18) . ?
C10 F10 1.255(14) . ?
C10 F12 1.297(18) . ?
C10 F10A 1.299(19) . ?
C10 F12A 1.33(2) . ?
C10 F11A 1.459(14) . ?
F11 F12 1.70(4) . ?
F11 F10A 1.75(2) . ?
F12 F12A 0.69(2) . ?
O01 N1 1.284(4) . ?
N1 C07 1.338(5) . ?
N1 C01 1.494(5) . ?
C01 C03 1.509(6) . ?
C01 C02 1.527(6) . ?
C01 C04 1.544(6) . ?
C04 N2 1.502(5) . ?
C04 C06 1.504(6) . ?
C04 C05 1.512(6) . ?
N2 O02 1.263(4) . ?
N2 C07 1.353(5) . ?
C07 C08 1.420(5) . ?
C08 C010 1.383(5) . ?
C08 C09 1.403(5) . ?
C09 N3 1.311(5) . ?
N3 N4 1.355(4) . ?
N4 C010 1.317(5) . ?
N4 C041 1.460(5) . ?
C041 C042 1.415(8) . ?
C042 C043 1.654(14) . ?
C043 C044 1.098(18) . ?
I1S C5S 1.019(10) 2_556 ?
I1S C6S 1.179(8) 2_556 ?
I1S C2S 1.94(2) . ?
I1S C4S 2.52(2) 2_556 ?
C2S C5S 0.99(2) 2_556 ?
C2S C4S 1.21(3) 2_556 ?
C2S C3S 1.500(19) . ?
C2S C3S 2.04(4) 2_556 ?
C3S C4S 0.50(6) 2_556 ?
C3S C3S 1.48(8) 2_556 ?
C3S C4S 1.52(2) . ?
C3S C2S 2.04(4) 2_556 ?
C3S C5S 1.79(3) 2_556 ?
C4S C3S 0.50(6) 2_556 ?
C4S C2S 1.21(3) 2_556 ?
C4S C5S 1.553(19) . ?
C4S I1S 2.52(2) 2_556 ?
C5S C2S 0.99(2) 2_556 ?
C5S I1S 1.019(10) 2_556 ?
C5S C6S 1.503(18) . ?
C5S C3S 1.79(3) 2_556 ?
C6S I1S 1.179(8) 2_556 ?
