#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306267.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_4306267
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                98.388(2)
_cell_angle_beta                 111.212(2)
_cell_angle_gamma                97.299(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7789(13)
_cell_length_b                   13.2943(16)
_cell_length_c                   13.3103(16)
_cell_measurement_reflns_used    5852
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.34
_cell_volume                     1725.3(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      190(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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0338
_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            13202
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_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    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             858
_refine_diff_density_max         0.452
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          3.107
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0711P)²+2.6778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                4329
_reflns_number_total             4962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_67.cif
_cod_data_source_block           C5I-190
_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               4306267
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 0.03325(16) Uani 1 2 d S . .
O1 O 0.1087(2) 0.91807(18) 0.94245(19) 0.0383(6) Uani 1 1 d . . .
C1 C 0.2566(5) 0.8765(3) 0.8597(4) 0.0581(11) Uani 1 1 d . . .
F1 F 0.1508(9) 0.8236(8) 0.7653(8) 0.099(3) Uani 0.50 1 d P . .
F2 F 0.3513(11) 0.9084(7) 0.8299(9) 0.126(3) Uani 0.50 1 d P . .
F3 F 0.2683(8) 0.7869(6) 0.9127(7) 0.0627(18) Uani 0.50 1 d P . .
F1A F 0.2677(16) 0.8049(9) 0.8872(11) 0.146(5) Uani 0.50 1 d P . .
F2A F 0.2088(12) 0.8705(10) 0.7601(7) 0.123(4) Uani 0.50 1 d P . .
F3A F 0.3917(7) 0.9049(7) 0.8920(7) 0.092(3) Uani 0.50 1 d P . .
C2 C 0.2058(4) 0.9561(3) 0.9209(3) 0.0403(8) Uani 1 1 d . . .
C3 C 0.2676(4) 1.0582(3) 0.9437(3) 0.0489(10) Uani 1 1 d . . .
H3A H 0.3423 1.0758 0.9234 0.059 Uiso 1 1 calc R . .
C4 C 0.2246(4) 1.1362(3) 0.9951(3) 0.0392(8) Uani 1 1 d . . .
C5 C 0.3004(5) 1.2469(3) 1.0184(4) 0.0544(11) Uani 1 1 d . . .
F4 F 0.2193(9) 1.3071(8) 0.9817(12) 0.101(4) Uani 0.50 1 d P . .
F5 F 0.3631(12) 1.2818(9) 1.1232(8) 0.111(5) Uani 0.50 1 d P . .
F6 F 0.3809(9) 1.2557(9) 0.9877(11) 0.118(3) Uani 0.50 1 d P . .
F4A F 0.2193(15) 1.3024(10) 0.9613(12) 0.133(6) Uani 0.50 1 d P . .
F5A F 0.3378(14) 1.2935(9) 1.1192(9) 0.102(4) Uani 0.50 1 d P . .
F6A F 0.4109(8) 1.2575(9) 0.9787(9) 0.070(2) Uani 0.50 1 d P . .
O2 O 0.1289(2) 1.12783(18) 1.02686(19) 0.0391(6) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.5000 1.5000 0.03901(17) Uani 1 2 d S . .
O3 O 0.6523(2) 1.43920(18) 1.4978(2) 0.0395(6) Uani 1 1 d . . .
C6 C 0.8053(4) 1.3700(3) 1.4380(4) 0.0504(10) Uani 1 1 d . . .
F7 F 0.8576(3) 1.3684(3) 1.3636(3) 0.0934(9) Uani 1 1 d . . .
F8 F 0.8972(11) 1.3969(11) 1.5397(9) 0.093(3) Uani 0.50 1 d P . .
F9 F 0.7659(3) 1.2745(2) 1.4405(3) 0.0912(10) Uani 1 1 d . . .
F7A F 0.9100(10) 1.4225(11) 1.5212(12) 0.110(5) Uani 0.50 1 d P . .
C7 C 0.6902(3) 1.4295(3) 1.4192(3) 0.0387(8) Uani 1 1 d . . .
C8 C 0.6394(4) 1.4637(3) 1.3224(3) 0.0473(9) Uani 1 1 d . . .
H8A H 0.6757 1.4480 1.2680 0.057 Uiso 1 1 calc R . .
C9 C 0.5375(4) 1.5203(3) 1.3019(3) 0.0425(9) Uani 1 1 d . . .
C10 C 0.4906(5) 1.5565(3) 1.1923(4) 0.0582(11) Uani 1 1 d . . .
F10 F 0.4965(12) 1.4952(6) 1.1126(8) 0.077(3) Uani 0.50 1 d P . .
F11 F 0.5328(17) 1.6345(6) 1.1953(8) 0.146(6) Uani 0.50 1 d P . .
F12 F 0.3706(11) 1.5795(8) 1.1634(7) 0.095(3) Uani 0.50 1 d P . .
F10A F 0.5346(17) 1.5112(11) 1.1225(10) 0.136(5) Uani 0.50 1 d P . .
F11A F 0.5582(12) 1.6645(6) 1.2133(8) 0.090(3) Uani 0.50 1 d P . .
F12A F 0.3541(12) 1.5266(8) 1.1441(9) 0.106(4) Uani 0.50 1 d P . .
O4 O 0.4776(3) 1.54813(18) 1.3625(2) 0.0427(6) Uani 1 1 d . . .
O01 O 0.0898(2) 0.98189(19) 1.1827(2) 0.0439(6) Uani 1 1 d . . .
N1 N 0.2140(3) 0.9736(2) 1.2335(2) 0.0371(7) Uani 1 1 d . . .
C01 C 0.2525(4) 0.8712(3) 1.2499(3) 0.0422(9) Uani 1 1 d . . .
C02 C 0.2083(5) 0.8437(3) 1.3408(4) 0.0603(11) Uani 1 1 d . . .
H02A H 0.1090 0.8283 1.3132 0.090 Uiso 1 1 calc R . .
H02B H 0.2439 0.9023 1.4040 0.090 Uiso 1 1 calc R . .
H02C H 0.2436 0.7828 1.3638 0.090 Uiso 1 1 calc R . .
C03 C 0.1793(4) 0.7893(3) 1.1451(3) 0.0543(11) Uani 1 1 d . . .
H03A H 0.0816 0.7766 1.1286 0.082 Uiso 1 1 calc R . .
H03B H 0.2131 0.7249 1.1549 0.082 Uiso 1 1 calc R . .
H03C H 0.1957 0.8133 1.0840 0.082 Uiso 1 1 calc R . .
C04 C 0.4076(4) 0.9009(3) 1.2863(3) 0.0416(9) Uani 1 1 d . . .
C05 C 0.4550(4) 0.8927(3) 1.1915(3) 0.0520(10) Uani 1 1 d . . .
H05A H 0.5543 0.9106 1.2208 0.078 Uiso 1 1 calc R . .
H05B H 0.4169 0.9406 1.1447 0.078 Uiso 1 1 calc R . .
H05C H 0.4243 0.8216 1.1479 0.078 Uiso 1 1 calc R . .
C06 C 0.4901(5) 0.8487(3) 1.3743(3) 0.0556(11) Uani 1 1 d . . .
H06A H 0.5867 0.8699 1.3895 0.083 Uiso 1 1 calc R . .
H06B H 0.4629 0.7733 1.3487 0.083 Uiso 1 1 calc R . .
H06C H 0.4742 0.8691 1.4417 0.083 Uiso 1 1 calc R . .
N2 N 0.4311(3) 1.0147(2) 1.3325(2) 0.0388(7) Uani 1 1 d . . .
O02 O 0.5484(2) 1.0685(2) 1.3893(2) 0.0490(7) Uani 1 1 d . . .
C07 C 0.3162(3) 1.0531(3) 1.2926(3) 0.0346(8) Uani 1 1 d . . .
C08 C 0.3067(3) 1.1595(3) 1.3130(3) 0.0331(7) Uani 1 1 d . . .
C09 C 0.4082(3) 1.2450(3) 1.3788(3) 0.0362(8) Uani 1 1 d . . .
H09A H 0.5001 1.2409 1.4175 0.043 Uiso 1 1 calc R . .
N3 N 0.3613(3) 1.3315(2) 1.3809(2) 0.0393(7) Uani 1 1 d . . .
N4 N 0.2271(3) 1.3023(2) 1.3146(2) 0.0429(7) Uani 1 1 d . . .
C041 C 0.1407(4) 1.3797(3) 1.2948(4) 0.0597(11) Uani 1 1 d . . .
H04A H 0.0710 1.3649 1.3257 0.072 Uiso 1 1 calc R . .
H04B H 0.1970 1.4488 1.3354 0.072 Uiso 1 1 calc R . .
C042 C 0.0744(7) 1.3840(5) 1.1828(5) 0.115(2) Uani 1 1 d . . .
H04C H 0.0029 1.3213 1.1440 0.138 Uiso 1 1 calc R . .
H04D H 0.1404 1.3867 1.1469 0.138 Uiso 1 1 calc R . .
C043 C 0.0059(10) 1.4890(11) 1.1755(8) 0.193(6) Uani 1 1 d . . .
H04E H 0.0168 1.5251 1.2495 0.232 Uiso 1 1 calc R . .
H04F H 0.0483 1.5376 1.1421 0.232 Uiso 1 1 calc R . .
C044 C -0.1035(15) 1.4589(9) 1.1222(16) 0.257(8) Uani 1 1 d . . .
H04G H -0.1513 1.5170 1.1126 0.385 Uiso 1 1 calc R . .
H04H H -0.1436 1.4115 1.1571 0.385 Uiso 1 1 calc R . .
H04I H -0.1117 1.4218 1.0501 0.385 Uiso 1 1 calc R . .
C010 C 0.1919(4) 1.2018(3) 1.2743(3) 0.0414(9) Uani 1 1 d . . .
H01A H 0.1034 1.1650 1.2270 0.050 Uiso 1 1 calc R . .
I1S I 0.14958(10) 0.24468(10) 0.56410(12) 0.1256(4) Uani 0.50 1 d P . .
C2S C 0.0211(14) 0.1195(11) 0.4770(14) 0.108(4) Uani 0.50 1 d PD . .
H2SA H 0.0263 0.1024 0.4060 0.130 Uiso 0.50 1 d PR . .
H2SB H -0.0678 0.1328 0.4686 0.130 Uiso 0.50 1 d PR . .
C3S C 0.0320(15) 0.0266(18) 0.5309(14) 0.193(11) Uani 0.50 1 d PD . .
H3SA H 0.0340 0.0455 0.6040 0.231 Uiso 0.50 1 d PR . .
H3SB H 0.1178 0.0096 0.5340 0.231 Uiso 0.50 1 d PR . .
C4S C -0.0891(18) -0.0598(15) 0.456(3) 0.32(2) Uani 0.50 1 d PD . .
H4SA H -0.0950 -0.0752 0.3811 0.384 Uiso 0.50 1 d PR . .
H4SB H -0.1739 -0.0437 0.4566 0.384 Uiso 0.50 1 d PR . .
C5S C -0.0946(15) -0.1714(7) 0.4645(15) 0.214(12) Uani 0.50 1 d PD . .
H5SA H -0.0993 -0.1608 0.5361 0.256 Uiso 0.50 1 d PR . .
H5SB H -0.0076 -0.1864 0.4688 0.256 Uiso 0.50 1 d PR . .
C6S C -0.1599(6) -0.2310(8) 0.3484(6) 0.050(2) Uani 0.50 1 d PD . .
H6SA H -0.1507 -0.2937 0.3754 0.075 Uiso 0.50 1 d PR . .
H6SB H -0.2462 -0.2149 0.3449 0.075 Uiso 0.50 1 d PR . .
H6SC H -0.1541 -0.2406 0.2772 0.075 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 88.83(10) 2_577 . ?
O2 Cu1 O1 91.17(10) . . ?
O2 Cu1 O1 91.16(10) 2_577 2_577 ?
O2 Cu1 O1 88.83(10) . 2_577 ?
O1 Cu1 O1 179.999(2) . 2_577 ?
O2 Cu1 O01 86.23(9) 2_577 . ?
O2 Cu1 O01 93.78(9) . . ?
O1 Cu1 O01 98.78(9) . . ?
O1 Cu1 O01 81.22(9) 2_577 . ?
O2 Cu1 O01 93.77(9) 2_577 2_577 ?
O2 Cu1 O01 86.22(9) . 2_577 ?
O1 Cu1 O01 81.22(9) . 2_577 ?
O1 Cu1 O01 98.78(9) 2_577 2_577 ?
O01 Cu1 O01 179.998(1) . 2_577 ?
C2 O1 Cu1 124.4(2) . . ?
F1A C1 F2A 116.5(10) . . ?
F1A C1 F2 111.8(10) . . ?
F2A C1 F2 71.3(8) . . ?
F1A C1 F3A 91.2(10) . . ?
F2A C1 F3A 106.0(8) . . ?
F2 C1 F3A 35.2(6) . . ?
F1A C1 F1 89.5(10) . . ?
F2A C1 F1 38.0(7) . . ?
F2 C1 F1 105.8(7) . . ?
F3A C1 F1 136.2(7) . . ?
F1A C1 F3 9.2(9) . . ?
F2A C1 F3 124.4(8) . . ?
F2 C1 F3 117.6(7) . . ?
F3A C1 F3 93.0(6) . . ?
F1 C1 F3 94.3(6) . . ?
F1A C1 C2 117.9(8) . . ?
F2A C1 C2 112.7(6) . . ?
F2 C1 C2 118.2(5) . . ?
F3A C1 C2 109.2(5) . . ?
F1 C1 C2 108.9(5) . . ?
F3 C1 C2 108.9(5) . . ?
F2A F1 C1 61.7(9) . . ?
F2A F1 F1A 91.7(12) . . ?
C1 F1 F1A 38.3(5) . . ?
F3A F2 C1 77.5(11) . . ?
F3A F2 F2A 129.5(14) . . ?
C1 F2 F2A 52.9(6) . . ?
C1 F1A F1 52.2(7) . . ?
C1 F1A F3A 50.7(7) . . ?
F1 F1A F3A 93.1(6) . . ?
F1 F2A C1 80.4(12) . . ?
F1 F2A F2 130.0(15) . . ?
C1 F2A F2 55.9(6) . . ?
F2 F3A C1 67.3(10) . . ?
F2 F3A F1A 92.7(12) . . ?
C1 F3A F1A 38.2(6) . . ?
O1 C2 C3 128.3(4) . . ?
O1 C2 C1 113.6(3) . . ?
C3 C2 C1 118.1(3) . . ?
C2 C3 C4 122.0(4) . . ?
O2 C4 C3 127.9(3) . . ?
O2 C4 C5 113.8(3) . . ?
C3 C4 C5 118.3(3) . . ?
F6 C5 F5A 113.1(9) . . ?
F6 C5 F4 109.4(10) . . ?
F5A C5 F4 93.5(9) . . ?
F6 C5 F5 103.4(10) . . ?
F5A C5 F5 14.4(11) . . ?
F4 C5 F5 107.2(9) . . ?
F6 C5 F4A 100.6(11) . . ?
F5A C5 F4A 104.6(10) . . ?
F4 C5 F4A 11.8(13) . . ?
F5 C5 F4A 117.8(10) . . ?
F6 C5 F6A 1.3(11) . . ?
F5A C5 F6A 112.6(7) . . ?
F4 C5 F6A 110.6(8) . . ?
F5 C5 F6A 102.6(8) . . ?
F4A C5 F6A 101.9(9) . . ?
F6 C5 C4 114.6(7) . . ?
F5A C5 C4 112.9(6) . . ?
F4 C5 C4 111.3(6) . . ?
F5 C5 C4 110.4(6) . . ?
F4A C5 C4 109.7(7) . . ?
F6A C5 C4 114.1(5) . . ?
C4 O2 Cu1 125.3(2) . . ?
O3 Cu2 O3 179.998(2) . 2_688 ?
O3 Cu2 O4 92.22(10) . . ?
O3 Cu2 O4 87.78(10) 2_688 . ?
O3 Cu2 O4 87.78(10) . 2_688 ?
O3 Cu2 O4 92.22(10) 2_688 2_688 ?
O4 Cu2 O4 179.999(1) . 2_688 ?
C7 O3 Cu2 124.9(2) . . ?
F7A C6 F9 116.8(8) . . ?
F7A C6 F7 98.2(8) . . ?
F9 C6 F7 107.1(3) . . ?
F7A C6 F8 21.3(12) . . ?
F9 C6 F8 96.9(7) . . ?
F7 C6 F8 113.2(7) . . ?
F7A C6 C7 108.8(7) . . ?
F9 C6 C7 111.3(3) . . ?
F7 C6 C7 114.1(4) . . ?
F8 C6 C7 112.7(6) . . ?
F7A F8 C6 76(2) . . ?
F8 F7A C6 83(2) . . ?
O3 C7 C8 128.1(3) . . ?
O3 C7 C6 112.4(3) . . ?
C8 C7 C6 119.5(3) . . ?
C7 C8 C9 122.0(3) . . ?
O4 C9 C8 128.2(4) . . ?
O4 C9 C10 114.1(3) . . ?
C8 C9 C10 117.7(3) . . ?
F11 C10 F10 110.9(9) . . ?
F11 C10 F12 89.8(11) . . ?
F10 C10 F12 109.3(7) . . ?
F11 C10 F10A 97.7(12) . . ?
F10 C10 F10A 18.0(10) . . ?
F12 C10 F10A 123.0(9) . . ?
F11 C10 F12A 117.3(10) . . ?
F10 C10 F12A 87.5(8) . . ?
F12 C10 F12A 30.0(6) . . ?
F10A C10 F12A 104.7(10) . . ?
F11 C10 F11A 8.1(9) . . ?
F10 C10 F11A 116.6(7) . . ?
F12 C10 F11A 93.1(7) . . ?
F10A C10 F11A 102.0(9) . . ?
F12A C10 F11A 121.9(7) . . ?
F11 C10 C9 115.9(7) . . ?
F10 C10 C9 114.6(6) . . ?
F12 C10 C9 113.7(5) . . ?
F10A C10 C9 113.0(7) . . ?
F12A C10 C9 107.4(6) . . ?
F11A C10 C9 107.8(5) . . ?
C10 F11 F12 50.7(8) . . ?
F12A F12 C10 79.2(17) . . ?
F12A F12 F11 116(2) . . ?
C10 F12 F11 39.5(5) . . ?
F12 F12A C10 70.8(16) . . ?
C9 O4 Cu2 123.4(2) . . ?
N1 O01 Cu1 123.7(2) . . ?
O01 N1 C07 124.9(3) . . ?
O01 N1 C01 121.9(3) . . ?
C07 N1 C01 112.3(3) . . ?
N1 C01 C03 110.7(3) . . ?
N1 C01 C02 105.5(3) . . ?
C03 C01 C02 110.0(3) . . ?
N1 C01 C04 100.2(3) . . ?
C03 C01 C04 115.7(3) . . ?
C02 C01 C04 113.7(3) . . ?
N2 C04 C06 109.4(3) . . ?
N2 C04 C05 105.7(3) . . ?
C06 C04 C05 110.7(3) . . ?
N2 C04 C01 100.6(3) . . ?
C06 C04 C01 115.5(3) . . ?
C05 C04 C01 114.0(3) . . ?
O02 N2 C07 125.3(3) . . ?
O02 N2 C04 122.5(3) . . ?
C07 N2 C04 111.6(3) . . ?
N1 C07 N2 108.1(3) . . ?
N1 C07 C08 126.3(3) . . ?
N2 C07 C08 125.6(3) . . ?
C010 C08 C09 103.6(3) . . ?
C010 C08 C07 127.5(3) . . ?
C09 C08 C07 128.8(3) . . ?
N3 C09 C08 112.0(3) . . ?
C09 N3 N4 104.5(3) . . ?
C010 N4 N3 112.1(3) . . ?
C010 N4 C041 127.7(3) . . ?
N3 N4 C041 120.3(3) . . ?
C042 C041 N4 114.9(4) . . ?
C041 C042 C043 109.0(6) . . ?
C044 C043 C042 104.4(14) . . ?
N4 C010 C08 107.8(3) . . ?
C5S I1S C6S 85.7(10) 2_556 2_556 ?
C5S I1S C2S 14.8(12) 2_556 . ?
C6S I1S C2S 98.3(7) 2_556 . ?
C5S I1S C4S 20.1(12) 2_556 2_556 ?
C6S I1S C4S 73.8(12) 2_556 2_556 ?
C2S I1S C4S 34.3(7) . 2_556 ?
C5S C2S C4S 77.8(15) 2_556 2_556 ?
C5S C2S C3S 99.9(17) 2_556 . ?
C4S C2S C3S 25.8(11) 2_556 . ?
C5S C2S C3S 129.5(16) 2_556 2_556 ?
C4S C2S C3S 52.3(10) 2_556 2_556 ?
C3S C2S C3S 29.8(11) . 2_556 ?
C5S C2S I1S 15.2(10) 2_556 . ?
C4S C2S I1S 92.6(12) 2_556 . ?
C3S C2S I1S 115.2(11) . . ?
C3S C2S I1S 144.6(9) 2_556 . ?
C4S C3S C3S 140(6) 2_556 2_556 ?
C4S C3S C2S 64(3) 2_556 . ?
C3S C3S C2S 100(2) 2_556 . ?
C4S C3S C4S 156(4) 2_556 . ?
C3S C3S C4S 16(2) 2_556 . ?
C2S C3S C4S 106.9(13) . . ?
C4S C3S C2S 137(3) 2_556 2_556 ?
C3S C3S C2S 50.7(19) 2_556 2_556 ?
C2S C3S C2S 150.2(11) . 2_556 ?
C4S C3S C2S 44.5(12) . 2_556 ?
C4S C3S C5S 40(2) 2_556 2_556 ?
C3S C3S C5S 129(2) 2_556 2_556 ?
C2S C3S C5S 29.9(9) . 2_556 ?
C4S C3S C5S 136.6(14) . 2_556 ?
C2S C3S C5S 176.2(14) 2_556 2_556 ?
C3S C4S C2S 90(3) 2_556 2_556 ?
C3S C4S C5S 123(3) 2_556 . ?
C2S C4S C5S 39.8(10) 2_556 . ?
C3S C4S C3S 24(4) 2_556 . ?
C2S C4S C3S 83.2(19) 2_556 . ?
C5S C4S C3S 123(2) . . ?
C3S C4S I1S 135(3) 2_556 2_556 ?
C2S C4S I1S 53.0(9) 2_556 2_556 ?
C5S C4S I1S 13.4(8) . 2_556 ?
C3S C4S I1S 136.0(17) . 2_556 ?
C2S C5S I1S 150(2) 2_556 2_556 ?
C2S C5S C4S 62.4(14) 2_556 . ?
I1S C5S C4S 146.5(19) 2_556 . ?
C2S C5S C6S 150.6(17) 2_556 . ?
I1S C5S C6S 51.6(8) 2_556 . ?
C4S C5S C6S 105(2) . . ?
C2S C5S C3S 50.1(10) 2_556 2_556 ?
I1S C5S C3S 159.9(17) 2_556 2_556 ?
C4S C5S C3S 16.5(8) . 2_556 ?
C6S C5S C3S 110.6(12) . 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 1.952(2) 2_577 ?
Cu1 O2 1.952(2) . ?
Cu1 O1 1.968(2) . ?
Cu1 O1 1.968(2) 2_577 ?
Cu1 O01 2.331(2) . ?
Cu1 O01 2.331(2) 2_577 ?
O1 C2 1.249(4) . ?
C1 F1A 1.074(11) . ?
C1 F2A 1.223(9) . ?
C1 F2 1.270(9) . ?
C1 F3A 1.344(9) . ?
C1 F1 1.370(9) . ?
C1 F3 1.467(8) . ?
C1 C2 1.517(6) . ?
F1 F2A 0.855(14) . ?
F1 F1A 1.732(17) . ?
F2 F3A 0.795(14) . ?
F2 F2A 1.453(14) . ?
F1A F3A 1.738(16) . ?
C2 C3 1.373(5) . ?
C3 C4 1.379(5) . ?
C4 O2 1.246(4) . ?
C4 C5 1.520(5) . ?
C5 F6 1.086(12) . ?
C5 F5A 1.284(11) . ?
C5 F4 1.275(11) . ?
C5 F5 1.290(10) . ?
C5 F4A 1.316(14) . ?
C5 F6A 1.468(9) . ?
Cu2 O3 1.927(2) . ?
Cu2 O3 1.927(2) 2_688 ?
Cu2 O4 1.970(2) . ?
Cu2 O4 1.970(2) 2_688 ?
O3 C7 1.251(4) . ?
C6 F7A 1.287(11) . ?
C6 F9 1.296(5) . ?
C6 F7 1.303(5) . ?
C6 F8 1.319(11) . ?
C6 C7 1.519(5) . ?
F8 F7A 0.48(3) . ?
C7 C8 1.375(5) . ?
C8 C9 1.378(5) . ?
C9 O4 1.247(4) . ?
C9 C10 1.532(6) . ?
C10 F11 1.067(10) . ?
C10 F10 1.265(11) . ?
C10 F12 1.300(11) . ?
C10 F10A 1.295(14) . ?
C10 F12A 1.353(12) . ?
C10 F11A 1.463(8) . ?
F11 F12 1.679(19) . ?
F12 F12A 0.688(13) . ?
O01 N1 1.291(4) . ?
N1 C07 1.335(4) . ?
N1 C01 1.496(5) . ?
C01 C03 1.516(5) . ?
C01 C02 1.526(6) . ?
C01 C04 1.542(5) . ?
C04 N2 1.500(4) . ?
C04 C06 1.511(5) . ?
C04 C05 1.518(6) . ?
N2 O02 1.265(4) . ?
N2 C07 1.356(4) . ?
C07 C08 1.426(5) . ?
C08 C010 1.383(5) . ?
C08 C09 1.398(5) . ?
C09 N3 1.315(4) . ?
N3 N4 1.363(4) . ?
N4 C010 1.315(5) . ?
N4 C041 1.464(5) . ?
C041 C042 1.415(7) . ?
C042 C043 1.658(12) . ?
C043 C044 1.116(15) . ?
I1S C5S 1.013(9) 2_556 ?
I1S C6S 1.173(8) 2_556 ?
I1S C2S 1.929(15) . ?
I1S C4S 2.412(19) 2_556 ?
C2S C5S 0.984(19) 2_556 ?
C2S C4S 1.36(3) 2_556 ?
C2S C3S 1.513(17) . ?
C2S C3S 1.93(3) 2_556 ?
C3S C4S 0.66(3) 2_556 ?
C3S C3S 0.97(4) 2_556 ?
C3S C4S 1.537(17) . ?
C3S C2S 1.93(3) 2_556 ?
C3S C5S 1.94(2) 2_556 ?
C4S C3S 0.66(3) 2_556 ?
C4S C2S 1.36(3) 2_556 ?
C4S C5S 1.502(18) . ?
C4S I1S 2.412(19) 2_556 ?
C5S C2S 0.984(19) 2_556 ?
C5S I1S 1.013(9) 2_556 ?
C5S C6S 1.492(16) . ?
C5S C3S 1.94(2) 2_556 ?
C6S I1S 1.173(8) 2_556 ?
