#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306209.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_4306209
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                97.625(2)
_cell_angle_beta                 109.325(2)
_cell_angle_gamma                99.737(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4323(15)
_cell_length_b                   12.9645(19)
_cell_length_c                   13.452(2)
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.36
_cell_volume                     1657.0(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      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0602
_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            12860
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.702
_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         1.057
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.232
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0830P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                4024
_reflns_number_total             4769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_09.cif
_cod_data_source_block           Bu-I110
_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               4306209
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 0.01695(10) Uani 1 2 d S . .
O1 O 0.36315(16) 0.59656(12) 1.05904(12) 0.0223(4) Uani 1 1 d . . .
C1 C 0.2245(3) 0.6253(2) 1.1605(2) 0.0413(8) Uani 1 1 d . . .
F1 F 0.3475(4) 0.6620(4) 1.2653(3) 0.0648(14) Uani 0.50 1 d P . .
F2 F 0.1222(5) 0.5808(3) 1.1825(4) 0.0971(16) Uani 0.50 1 d P . .
F3 F 0.1954(4) 0.7085(3) 1.1148(4) 0.0714(16) Uani 0.50 1 d P . .
F1A F 0.2169(5) 0.7190(3) 1.1373(4) 0.0633(14) Uani 0.50 1 d P . .
F2A F 0.3003(5) 0.6476(4) 1.2467(4) 0.0852(18) Uani 0.50 1 d P . .
F3A F 0.0991(5) 0.5863(4) 1.1655(5) 0.0725(18) Uani 0.50 1 d P . .
C2 C 0.2687(3) 0.55099(18) 1.08579(19) 0.0228(6) Uani 1 1 d . . .
C3 C 0.2030(3) 0.44242(19) 1.0582(2) 0.0273(7) Uani 1 1 d . . .
H3A H 0.1277 0.4197 1.0809 0.033 Uiso 1 1 calc R . .
C4 C 0.2427(2) 0.36666(18) 0.99944(18) 0.0213(6) Uani 1 1 d . . .
C5 C 0.1606(3) 0.2507(2) 0.9728(2) 0.0288(7) Uani 1 1 d . . .
F4 F 0.1283(4) 0.2083(3) 0.8738(3) 0.0674(14) Uani 0.50 1 d P . .
F5 F 0.0492(3) 0.2347(2) 1.0033(3) 0.0338(11) Uani 0.50 1 d P . .
F6 F 0.2447(4) 0.1967(3) 1.0330(4) 0.0650(16) Uani 0.50 1 d P . .
F4A F 0.2431(4) 0.1818(3) 0.9974(4) 0.0489(13) Uani 0.50 1 d P . .
F5A F 0.0713(5) 0.2340(3) 1.0147(3) 0.0450(14) Uani 0.50 1 d P . .
F6A F 0.0883(4) 0.2188(3) 0.8634(3) 0.0392(11) Uani 0.50 1 d P . .
O2 O 0.34017(16) 0.37852(12) 0.96332(12) 0.0218(4) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.5000 0.01838(11) Uani 1 2 d S . .
O3 O 0.00126(16) -0.05365(11) 0.63082(12) 0.0199(4) Uani 1 1 d . . .
C6 C -0.0299(3) -0.06428(19) 0.7937(2) 0.0289(7) Uani 1 1 d . . .
F7 F 0.1244(3) -0.0582(3) 0.8448(3) 0.0414(11) Uani 0.50 1 d P . .
F8 F -0.1054(4) -0.1694(3) 0.7675(3) 0.0477(14) Uani 0.50 1 d P . .
F9 F -0.0504(3) -0.0098(2) 0.8702(2) 0.0250(9) Uani 0.50 1 d P . .
F7A F -0.0844(5) -0.1646(3) 0.7811(3) 0.0388(13) Uani 0.50 1 d P . .
F8A F -0.0873(4) -0.0116(3) 0.8618(3) 0.0416(11) Uani 0.50 1 d P . .
F9A F 0.0887(3) -0.0609(3) 0.8307(3) 0.0366(11) Uani 0.50 1 d P . .
C7 C -0.0642(3) -0.02375(18) 0.68807(19) 0.0211(6) Uani 1 1 d . . .
C8 C -0.1658(3) 0.03703(18) 0.66527(19) 0.0231(6) Uani 1 1 d . . .
H8A H -0.2079 0.0539 0.7162 0.028 Uiso 1 1 calc R . .
C9 C -0.2054(2) 0.07271(17) 0.56947(18) 0.0190(6) Uani 1 1 d . . .
C10 C -0.3209(2) 0.13559(18) 0.54730(19) 0.0240(7) Uani 1 1 d . . .
F10 F -0.2708(3) 0.22685(19) 0.5554(2) 0.0209(8) Uani 0.50 1 d P . .
F11 F -0.3939(3) 0.1361(3) 0.6031(2) 0.0310(9) Uani 0.50 1 d P . .
F12 F -0.41756(15) 0.09602(12) 0.44941(13) 0.0422(5) Uani 1 1 d . . .
F10A F -0.2661(4) 0.2487(2) 0.5440(3) 0.0253(9) Uani 0.50 1 d P . .
F11A F -0.3785(3) 0.1328(2) 0.6298(2) 0.0173(8) Uani 0.50 1 d P . .
O4 O -0.15802(15) 0.06347(11) 0.49520(12) 0.0191(4) Uani 1 1 d . . .
O01 O 0.44642(16) 0.51748(12) 0.84682(12) 0.0198(4) Uani 1 1 d . . .
N1 N 0.32400(19) 0.53383(14) 0.79189(14) 0.0178(5) Uani 1 1 d . . .
C01 C 0.3072(3) 0.64372(17) 0.77338(18) 0.0214(6) Uani 1 1 d . . .
C02 C 0.3761(3) 0.66586(19) 0.6915(2) 0.0277(7) Uani 1 1 d . . .
H02A H 0.4776 0.6787 0.7264 0.042 Uiso 1 1 calc R . .
H02B H 0.3516 0.7290 0.6640 0.042 Uiso 1 1 calc R . .
H02C H 0.3429 0.6040 0.6317 0.042 Uiso 1 1 calc R . .
C03 C 0.3779(3) 0.72736(18) 0.87691(19) 0.0249(7) Uani 1 1 d . . .
H03A H 0.4792 0.7355 0.9003 0.037 Uiso 1 1 calc R . .
H03B H 0.3454 0.7047 0.9328 0.037 Uiso 1 1 calc R . .
H03C H 0.3546 0.7958 0.8644 0.037 Uiso 1 1 calc R . .
C04 C 0.1461(2) 0.62268(17) 0.72693(19) 0.0207(6) Uani 1 1 d . . .
C05 C 0.0868(3) 0.68311(19) 0.63830(19) 0.0283(7) Uani 1 1 d . . .
H05A H -0.0153 0.6652 0.6136 0.042 Uiso 1 1 calc R . .
H05B H 0.1162 0.6626 0.5779 0.042 Uiso 1 1 calc R . .
H05C H 0.1215 0.7602 0.6667 0.042 Uiso 1 1 calc R . .
C06 C 0.0803(3) 0.63535(19) 0.81249(19) 0.0259(7) Uani 1 1 d . . .
H06A H -0.0213 0.6208 0.7775 0.039 Uiso 1 1 calc R . .
H06B H 0.1150 0.7085 0.8549 0.039 Uiso 1 1 calc R . .
H06C H 0.1051 0.5849 0.8599 0.039 Uiso 1 1 calc R . .
N2 N 0.1099(2) 0.50470(15) 0.67964(15) 0.0205(5) Uani 1 1 d . . .
O02 O -0.01060(18) 0.45552(13) 0.61362(14) 0.0290(5) Uani 1 1 d . . .
C07 C 0.2157(2) 0.45687(17) 0.72572(18) 0.0182(6) Uani 1 1 d . . .
C08 C 0.2112(2) 0.34569(18) 0.70139(18) 0.0188(6) Uani 1 1 d . . .
C09 C 0.1021(2) 0.26295(17) 0.62660(18) 0.0198(6) Uani 1 1 d . . .
H09A H 0.0140 0.2729 0.5838 0.024 Uiso 1 1 calc R . .
N3 N 0.1386(2) 0.16962(14) 0.62389(15) 0.0200(5) Uani 1 1 d . . .
N4 N 0.27095(19) 0.19107(14) 0.69731(15) 0.0182(5) Uani 1 1 d . . .
C041 C 0.3446(2) 0.10389(17) 0.71142(19) 0.0210(6) Uani 1 1 d . . .
H04A H 0.3881 0.0964 0.6565 0.025 Uiso 1 1 calc R . .
H04B H 0.2758 0.0362 0.6987 0.025 Uiso 1 1 calc R . .
C042 C 0.4570(3) 0.12037(18) 0.82229(19) 0.0236(7) Uani 1 1 d . . .
H04C H 0.4143 0.1252 0.8779 0.028 Uiso 1 1 calc R . .
H04D H 0.5261 0.1882 0.8363 0.028 Uiso 1 1 calc R . .
C043 C 0.5296(3) 0.02794(19) 0.8286(2) 0.0257(7) Uani 1 1 d . . .
H04E H 0.5669 0.0210 0.7698 0.031 Uiso 1 1 calc R . .
H04F H 0.4602 -0.0390 0.8172 0.031 Uiso 1 1 calc R . .
C044 C 0.6484(3) 0.0415(2) 0.9355(2) 0.0351(8) Uani 1 1 d . . .
H04G H 0.6911 -0.0202 0.9348 0.053 Uiso 1 1 calc R . .
H04H H 0.6119 0.0466 0.9940 0.053 Uiso 1 1 calc R . .
H04I H 0.7186 0.1068 0.9467 0.053 Uiso 1 1 calc R . .
C010 C 0.3186(2) 0.29359(17) 0.74411(18) 0.0186(6) Uani 1 1 d . . .
H01A H 0.4084 0.3258 0.7966 0.022 Uiso 1 1 calc R . .
I1S I -0.65484(4) 0.30316(3) 0.46174(4) 0.04313(13) Uani 0.50 1 d PD . 1
C1S C -0.4723(6) 0.4324(4) 0.5551(5) 0.0429(18) Uani 0.50 1 d PD . 1
H1SA H -0.3868 0.4132 0.5566 0.051 Uiso 0.50 1 d PR . 1
H1SB H -0.4682 0.4552 0.6272 0.051 Uiso 0.50 1 d PR . 1
C2S C -0.5000 0.5000 0.5000 0.136(3) Uani 1 2 d SD . 1
H2SA H -0.5813 0.5226 0.5043 0.163 Uiso 0.50 1 d PR . 1
H2SB H -0.5157 0.4723 0.4261 0.163 Uiso 0.50 1 d PR . 1
C3S C -0.3465(6) 0.6103(4) 0.5587(5) 0.0453(18) Uani 0.50 1 d PD . 1
H3SA H -0.2724 0.5906 0.5388 0.054 Uiso 0.50 1 d PR . 1
H3SB H -0.3172 0.6215 0.6357 0.054 Uiso 0.50 1 d PR . 1
C4S C -0.3677(13) 0.7003(8) 0.5228(10) 0.165(8) Uani 0.50 1 d PD . 1
H4SA H -0.2835 0.7551 0.5562 0.248 Uiso 0.50 1 d PR . 1
H4SB H -0.3951 0.6900 0.4460 0.248 Uiso 0.50 1 d PR . 1
H4SC H -0.4404 0.7213 0.5439 0.248 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 180.00(7) 2_667 . ?
O2 Cu1 O01 92.00(6) 2_667 2_667 ?
O2 Cu1 O01 88.00(6) . 2_667 ?
O2 Cu1 O01 88.00(6) 2_667 . ?
O2 Cu1 O01 92.00(6) . . ?
O01 Cu1 O01 180.0 2_667 . ?
O2 Cu1 O1 84.40(6) 2_667 2_667 ?
O2 Cu1 O1 95.60(6) . 2_667 ?
O01 Cu1 O1 101.10(6) 2_667 2_667 ?
O01 Cu1 O1 78.90(6) . 2_667 ?
O2 Cu1 O1 95.60(6) 2_667 . ?
O2 Cu1 O1 84.40(6) . . ?
O01 Cu1 O1 78.90(6) 2_667 . ?
O01 Cu1 O1 101.10(6) . . ?
O1 Cu1 O1 179.998(1) 2_667 . ?
C2 O1 Cu1 120.37(15) . . ?
F2A C1 F2 95.2(4) . . ?
F2A C1 F1A 101.5(4) . . ?
F2 C1 F1A 114.0(4) . . ?
F2A C1 F3 114.7(4) . . ?
F2 C1 F3 110.4(4) . . ?
F1A C1 F3 13.2(3) . . ?
F2A C1 F3A 105.6(5) . . ?
F2 C1 F3A 12.6(4) . . ?
F1A C1 F3A 104.3(4) . . ?
F3 C1 F3A 99.1(4) . . ?
F2A C1 F1 11.8(4) . . ?
F2 C1 F1 106.9(4) . . ?
F1A C1 F1 97.5(3) . . ?
F3 C1 F1 110.6(3) . . ?
F3A C1 F1 117.4(4) . . ?
F2A C1 C2 113.8(4) . . ?
F2 C1 C2 114.4(3) . . ?
F1A C1 C2 115.4(3) . . ?
F3 C1 C2 108.0(3) . . ?
F3A C1 C2 114.7(3) . . ?
F1 C1 C2 106.5(3) . . ?
O1 C2 C3 128.0(2) . . ?
O1 C2 C1 114.1(2) . . ?
C3 C2 C1 117.9(2) . . ?
C4 C3 C2 123.0(3) . . ?
O2 C4 C3 129.1(2) . . ?
O2 C4 C5 113.0(2) . . ?
C3 C4 C5 117.9(2) . . ?
F5A C5 F4 118.6(3) . . ?
F5A C5 F4A 108.0(4) . . ?
F4 C5 F4A 87.6(3) . . ?
F5A C5 F6 94.4(4) . . ?
F4 C5 F6 108.1(4) . . ?
F4A C5 F6 20.8(3) . . ?
F5A C5 F5 9.2(3) . . ?
F4 C5 F5 111.5(3) . . ?
F4A C5 F5 114.8(3) . . ?
F6 C5 F5 102.7(3) . . ?
F5A C5 F6A 105.3(3) . . ?
F4 C5 F6A 18.7(3) . . ?
F4A C5 F6A 104.8(3) . . ?
F6 C5 F6A 124.6(3) . . ?
F5 C5 F6A 97.1(3) . . ?
F5A C5 C4 115.1(3) . . ?
F4 C5 C4 111.5(3) . . ?
F4A C5 C4 112.9(2) . . ?
F6 C5 C4 106.9(2) . . ?
F5 C5 C4 115.4(2) . . ?
F6A C5 C4 110.0(3) . . ?
C4 O2 Cu1 129.55(14) . . ?
O4 Cu2 O4 180.0 . 2_556 ?
O4 Cu2 O3 87.89(7) . 2_556 ?
O4 Cu2 O3 92.11(7) 2_556 2_556 ?
O4 Cu2 O3 92.11(7) . . ?
O4 Cu2 O3 87.89(7) 2_556 . ?
O3 Cu2 O3 180.0 2_556 . ?
O4 Cu2 N3 83.95(6) . . ?
O4 Cu2 N3 96.06(6) 2_556 . ?
O3 Cu2 N3 94.47(6) 2_556 . ?
O3 Cu2 N3 85.53(6) . . ?
O4 Cu2 N3 96.05(6) . 2_556 ?
O4 Cu2 N3 83.94(6) 2_556 2_556 ?
O3 Cu2 N3 85.53(6) 2_556 2_556 ?
O3 Cu2 N3 94.47(6) . 2_556 ?
N3 Cu2 N3 180.0 . 2_556 ?
C7 O3 Cu2 123.68(15) . . ?
F9A C6 F9 102.0(3) . . ?
F9A C6 F7A 102.3(3) . . ?
F9 C6 F7A 110.5(3) . . ?
F9A C6 F8 110.0(3) . . ?
F9 C6 F8 111.7(3) . . ?
F7A C6 F8 8.7(3) . . ?
F9A C6 F8A 116.0(3) . . ?
F9 C6 F8A 14.1(2) . . ?
F7A C6 F8A 104.5(3) . . ?
F8 C6 F8A 103.7(3) . . ?
F9A C6 F7 1.6(3) . . ?
F9 C6 F7 100.4(2) . . ?
F7A C6 F7 102.8(3) . . ?
F8 C6 F7 110.7(3) . . ?
F8A C6 F7 114.4(3) . . ?
F9A C6 C7 110.4(3) . . ?
F9 C6 C7 116.6(3) . . ?
F7A C6 C7 113.4(2) . . ?
F8 C6 C7 106.1(2) . . ?
F8A C6 C7 110.0(3) . . ?
F7 C6 C7 111.4(2) . . ?
O3 C7 C8 128.3(2) . . ?
O3 C7 C6 113.7(2) . . ?
C8 C7 C6 117.9(2) . . ?
C9 C8 C7 120.8(2) . . ?
O4 C9 C8 129.1(2) . . ?
O4 C9 C10 112.4(2) . . ?
C8 C9 C10 118.5(2) . . ?
F10 C10 F11 104.9(3) . . ?
F10 C10 F12 110.4(2) . . ?
F11 C10 F12 101.1(2) . . ?
F10 C10 F11A 105.6(3) . . ?
F11 C10 F11A 12.8(2) . . ?
F12 C10 F11A 112.1(2) . . ?
F10 C10 F10A 6.6(2) . . ?
F11 C10 F10A 108.0(3) . . ?
F12 C10 F10A 104.0(2) . . ?
F11A C10 F10A 110.0(3) . . ?
F10 C10 C9 109.3(2) . . ?
F11 C10 C9 120.0(3) . . ?
F12 C10 C9 110.60(19) . . ?
F11A C10 C9 108.6(2) . . ?
F10A C10 C9 111.5(2) . . ?
C9 O4 Cu2 124.30(15) . . ?
N1 O01 Cu1 122.76(14) . . ?
O01 N1 C07 124.27(19) . . ?
O01 N1 C01 121.04(16) . . ?
C07 N1 C01 112.46(18) . . ?
N1 C01 C03 111.46(18) . . ?
N1 C01 C02 105.2(2) . . ?
C03 C01 C02 110.57(19) . . ?
N1 C01 C04 99.69(17) . . ?
C03 C01 C04 115.0(2) . . ?
C02 C01 C04 113.93(19) . . ?
N2 C04 C06 106.23(19) . . ?
N2 C04 C05 109.52(18) . . ?
C06 C04 C05 111.0(2) . . ?
N2 C04 C01 100.28(18) . . ?
C06 C04 C01 113.91(19) . . ?
C05 C04 C01 114.9(2) . . ?
O02 N2 C07 124.90(19) . . ?
O02 N2 C04 122.85(19) . . ?
C07 N2 C04 111.82(17) . . ?
N1 C07 N2 107.43(19) . . ?
N1 C07 C08 127.2(2) . . ?
N2 C07 C08 125.28(19) . . ?
C010 C08 C09 103.83(19) . . ?
C010 C08 C07 127.26(19) . . ?
C09 C08 C07 128.9(2) . . ?
N3 C09 C08 111.3(2) . . ?
C09 N3 N4 105.08(17) . . ?
C09 N3 Cu2 126.18(14) . . ?
N4 N3 Cu2 128.56(14) . . ?
C010 N4 N3 112.71(18) . . ?
C010 N4 C041 128.36(18) . . ?
N3 N4 C041 118.85(16) . . ?
N4 C041 C042 113.85(18) . . ?
C041 C042 C043 110.14(19) . . ?
C042 C043 C044 113.2(2) . . ?
N4 C010 C08 107.07(18) . . ?
C3S I1S C1S 61.6(3) 2_466 . ?
C2S C1S C3S 66.1(3) . 2_466 ?
C2S C1S I1S 98.4(3) . . ?
C3S C1S I1S 32.80(18) 2_466 . ?
C1S C2S C1S 179.998(2) . 2_466 ?
C1S C2S C3S 104.3(3) . . ?
C1S C2S C3S 75.7(3) 2_466 . ?
C1S C2S C3S 75.7(3) . 2_466 ?
C1S C2S C3S 104.3(3) 2_466 2_466 ?
C3S C2S C3S 179.998(1) . 2_466 ?
I1S C3S C4S 10.1(5) 2_466 . ?
I1S C3S C2S 122.9(4) 2_466 . ?
C4S C3S C2S 112.9(6) . . ?
I1S C3S C1S 85.6(4) 2_466 2_466 ?
C4S C3S C1S 75.5(5) . 2_466 ?
C2S C3S C1S 38.2(2) . 2_466 ?
I1S C4S C3S 50.2(19) 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 1.9660(15) 2_667 ?
Cu1 O2 1.9660(15) . ?
Cu1 O01 2.0036(16) 2_667 ?
Cu1 O01 2.0036(16) . ?
Cu1 O1 2.3081(17) 2_667 ?
Cu1 O1 2.3081(17) . ?
O1 C2 1.242(3) . ?
C1 F2A 1.131(5) . ?
C1 F2 1.266(6) . ?
C1 F1A 1.303(5) . ?
C1 F3 1.341(5) . ?
C1 F3A 1.347(6) . ?
C1 F1 1.509(4) . ?
C1 C2 1.533(4) . ?
C2 C3 1.398(3) . ?
C3 C4 1.382(4) . ?
C4 O2 1.260(3) . ?
C4 C5 1.529(3) . ?
C5 F5A 1.243(6) . ?
C5 F4 1.279(5) . ?
C5 F4A 1.341(5) . ?
C5 F6 1.343(5) . ?
C5 F5 1.348(5) . ?
C5 F6A 1.380(4) . ?
Cu2 O4 1.9498(16) . ?
Cu2 O4 1.9498(16) 2_556 ?
Cu2 O3 1.9732(16) 2_556 ?
Cu2 O3 1.9733(16) . ?
Cu2 N3 2.4620(17) . ?
Cu2 N3 2.4620(17) 2_556 ?
O3 C7 1.252(3) . ?
C6 F9A 1.161(4) . ?
C6 F9 1.268(4) . ?
C6 F7A 1.293(4) . ?
C6 F8 1.389(4) . ?
C6 F8A 1.415(5) . ?
C6 F7 1.510(4) . ?
C6 C7 1.533(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.384(3) . ?
C9 O4 1.254(3) . ?
C9 C10 1.537(3) . ?
C10 F10 1.185(3) . ?
C10 F11 1.234(4) . ?
C10 F12 1.335(3) . ?
C10 F11A 1.429(4) . ?
C10 F10A 1.493(4) . ?
O01 N1 1.315(2) . ?
N1 C07 1.335(3) . ?
N1 C01 1.507(3) . ?
C01 C03 1.519(3) . ?
C01 C02 1.533(4) . ?
C01 C04 1.547(3) . ?
C04 N2 1.508(3) . ?
C04 C06 1.528(4) . ?
C04 C05 1.530(3) . ?
N2 O02 1.271(2) . ?
N2 C07 1.367(3) . ?
C07 C08 1.424(3) . ?
C08 C010 1.405(3) . ?
C08 C09 1.415(3) . ?
C09 N3 1.328(3) . ?
N3 N4 1.361(2) . ?
N4 C010 1.326(3) . ?
N4 C041 1.469(3) . ?
C041 C042 1.522(3) . ?
C042 C043 1.519(3) . ?
C043 C044 1.522(3) . ?
I1S C3S 1.189(5) 2_466 ?
I1S C1S 2.188(5) . ?
C1S C2S 1.232(6) . ?
C1S C3S 1.931(7) 2_466 ?
C2S C1S 1.232(6) 2_466 ?
C2S C3S 1.823(5) . ?
C2S C3S 1.823(5) 2_466 ?
C3S I1S 1.189(5) 2_466 ?
C3S C4S 1.345(11) . ?
C3S C1S 1.931(7) 2_466 ?
C4S I1S 0.272(12) 2_466 ?
