#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306212.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_4306212
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                98.583(3)
_cell_angle_beta                 111.859(3)
_cell_angle_gamma                96.863(3)
_cell_formula_units_Z            2
_cell_length_a                   10.865(2)
_cell_length_b                   13.334(3)
_cell_length_c                   13.637(3)
_cell_measurement_reflns_used    4374
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.34
_cell_volume                     1779.8(7)
_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      295(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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13900
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.284
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1012P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                3749
_reflns_number_total             5128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_12.cif
_cod_data_source_block           Bu-I295
_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        1779.7(6)
_cod_original_formula_sum        'C26 H29.50 Cu F12 I0.50 N4 O6'
_cod_database_code               4306212
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 0.0553(2) Uani 1 2 d S . .
O1 O 0.3908(3) 0.5812(2) 1.0564(2) 0.0626(7) Uani 1 1 d . . .
C1 C 0.2432(6) 0.6218(5) 1.1366(5) 0.0875(14) Uani 1 1 d . . .
F1 F 0.3500(16) 0.6790(15) 1.2278(17) 0.139(6) Uani 0.50 1 d P . .
F2 F 0.158(3) 0.5886(11) 1.174(2) 0.170(10) Uani 0.50 1 d P . .
F3 F 0.201(3) 0.6887(17) 1.0806(17) 0.162(11) Uani 0.50 1 d P . .
F1A F 0.260(3) 0.7094(11) 1.120(2) 0.159(11) Uani 0.50 1 d P . .
F2A F 0.291(3) 0.624(2) 1.2347(11) 0.171(7) Uani 0.50 1 d P . .
F3A F 0.1120(14) 0.5956(13) 1.1039(16) 0.135(5) Uani 0.50 1 d P . .
C2 C 0.2960(4) 0.5427(3) 1.0787(3) 0.0632(10) Uani 1 1 d . . .
C3 C 0.2368(4) 0.4405(3) 1.0567(4) 0.0765(12) Uani 1 1 d . . .
H3A H 0.1663 0.4229 1.0779 0.092 Uiso 1 1 calc R . .
C4 C 0.2776(4) 0.3631(3) 1.0048(3) 0.0652(10) Uani 1 1 d . . .
C5 C 0.2018(8) 0.2518(4) 0.9801(6) 0.0982(17) Uani 1 1 d . . .
F4 F 0.193(3) 0.1993(13) 0.901(2) 0.210(14) Uani 0.50 1 d P . .
F5 F 0.094(2) 0.2474(19) 0.994(2) 0.167(12) Uani 0.50 1 d P . .
F6 F 0.279(4) 0.204(2) 1.056(3) 0.275(17) Uani 0.50 1 d P . .
F4A F 0.2859(15) 0.1922(11) 1.0121(18) 0.118(4) Uani 0.50 1 d P . .
F5A F 0.124(3) 0.2356(19) 1.030(2) 0.143(10) Uani 0.50 1 d P . .
F6A F 0.1281(18) 0.2220(13) 0.8767(8) 0.161(9) Uani 0.50 1 d P . .
O2 O 0.3721(3) 0.3722(2) 0.9734(2) 0.0661(7) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.5000 0.0636(3) Uani 1 2 d S . .
O3 O 0.0168(3) -0.0479(2) 0.6335(2) 0.0684(7) Uani 1 1 d . . .
C6 C -0.0043(9) -0.0594(5) 0.7958(5) 0.0966(17) Uani 1 1 d . . .
F7 F 0.129(2) -0.0457(19) 0.8485(16) 0.152(8) Uani 0.50 1 d P . .
F8 F -0.103(3) -0.1464(18) 0.774(2) 0.167(12) Uani 0.50 1 d P . .
F9 F -0.004(2) 0.0081(13) 0.8728(12) 0.127(7) Uani 0.50 1 d P . .
F7A F -0.046(3) -0.1518(12) 0.7855(17) 0.135(8) Uani 0.50 1 d P . .
F8A F -0.050(2) -0.0184(14) 0.8642(15) 0.151(8) Uani 0.50 1 d P . .
F9A F 0.103(3) -0.094(2) 0.8174(16) 0.187(14) Uani 0.50 1 d P . .
C7 C -0.0451(5) -0.0210(3) 0.6901(3) 0.0694(11) Uani 1 1 d . . .
C8 C -0.1460(5) 0.0375(3) 0.6676(4) 0.0803(13) Uani 1 1 d . . .
H8A H -0.1836 0.0527 0.7178 0.096 Uiso 1 1 calc R . .
C9 C -0.1922(4) 0.0738(3) 0.5738(3) 0.0620(10) Uani 1 1 d . . .
C10 C -0.3038(5) 0.1349(4) 0.5565(4) 0.0797(13) Uani 1 1 d . . .
F10 F -0.268(2) 0.2089(11) 0.556(2) 0.216(10) Uani 0.50 1 d P . .
F11 F -0.3820(16) 0.1207(14) 0.6051(15) 0.147(7) Uani 0.50 1 d P . .
F12 F -0.4009(5) 0.1004(5) 0.4615(4) 0.197(2) Uani 1 1 d . . .
F10A F -0.2663(16) 0.2413(8) 0.5496(11) 0.112(3) Uani 0.50 1 d P . .
F11A F -0.3361(17) 0.1525(13) 0.6364(13) 0.146(7) Uani 0.50 1 d P . .
O4 O -0.1509(3) 0.06449(19) 0.4993(2) 0.0621(7) Uani 1 1 d . . .
O01 O 0.4071(3) 0.5178(2) 0.8213(2) 0.0705(7) Uani 1 1 d . . .
N1 N 0.2828(3) 0.5265(2) 0.7693(2) 0.0606(8) Uani 1 1 d . . .
C01 C 0.2441(4) 0.6282(3) 0.7535(3) 0.0667(11) Uani 1 1 d . . .
C02 C 0.2916(6) 0.6573(4) 0.6669(4) 0.0981(16) Uani 1 1 d . . .
H02A H 0.3885 0.6705 0.6954 0.147 Uiso 1 1 calc R . .
H02B H 0.2595 0.7181 0.6464 0.147 Uiso 1 1 calc R . .
H02C H 0.2565 0.6014 0.6048 0.147 Uiso 1 1 calc R . .
C03 C 0.3148(5) 0.7092(3) 0.8585(4) 0.0882(14) Uani 1 1 d . . .
H03A H 0.4109 0.7169 0.8806 0.132 Uiso 1 1 calc R . .
H03B H 0.2898 0.6876 0.9136 0.132 Uiso 1 1 calc R . .
H03C H 0.2883 0.7741 0.8472 0.132 Uiso 1 1 calc R . .
C04 C 0.0888(4) 0.5972(3) 0.7127(3) 0.0663(11) Uani 1 1 d . . .
C05 C 0.0080(5) 0.6494(4) 0.6250(4) 0.0910(14) Uani 1 1 d . . .
H05A H -0.0867 0.6277 0.6072 0.136 Uiso 1 1 calc R . .
H05B H 0.0266 0.6306 0.5620 0.136 Uiso 1 1 calc R . .
H05C H 0.0327 0.7230 0.6505 0.136 Uiso 1 1 calc R . .
C06 C 0.0370(5) 0.6046(4) 0.8029(4) 0.0858(13) Uani 1 1 d . . .
H06A H -0.0599 0.5910 0.7719 0.129 Uiso 1 1 calc R . .
H06B H 0.0699 0.6727 0.8478 0.129 Uiso 1 1 calc R . .
H06C H 0.0686 0.5547 0.8456 0.129 Uiso 1 1 calc R . .
N2 N 0.0680(4) 0.4843(2) 0.6674(3) 0.0644(8) Uani 1 1 d . . .
O02 O -0.0479(3) 0.4306(2) 0.6086(2) 0.0829(9) Uani 1 1 d . . .
C07 C 0.1814(4) 0.4462(3) 0.7083(3) 0.0562(9) Uani 1 1 d . . .
C08 C 0.1939(4) 0.3405(3) 0.6876(3) 0.0551(9) Uani 1 1 d . . .
C09 C 0.0941(4) 0.2554(3) 0.6206(3) 0.0603(10) Uani 1 1 d . . .
H09A H 0.0043 0.2590 0.5826 0.072 Uiso 1 1 calc R . .
N3 N 0.1425(3) 0.1693(2) 0.6178(3) 0.0631(8) Uani 1 1 d . . .
N4 N 0.2754(3) 0.1983(2) 0.6846(3) 0.0678(9) Uani 1 1 d . . .
C041 C 0.3637(5) 0.1228(4) 0.7034(4) 0.0959(16) Uani 1 1 d . . .
H04A H 0.3132 0.0568 0.6564 0.115 Uiso 1 1 calc R . .
H04B H 0.4377 0.1440 0.6830 0.115 Uiso 1 1 calc R . .
C042 C 0.4181(9) 0.1088(6) 0.8111(6) 0.157(3) Uani 1 1 d . . .
H04C H 0.3460 0.0990 0.8365 0.189 Uiso 1 1 calc R . .
H04D H 0.4824 0.1706 0.8569 0.189 Uiso 1 1 calc R . .
C043 C 0.4926(14) 0.0107(14) 0.8218(11) 0.242(8) Uani 1 1 d . . .
H04E H 0.4546 -0.0364 0.8555 0.291 Uiso 1 1 calc R . .
H04F H 0.4801 -0.0261 0.7509 0.291 Uiso 1 1 calc R . .
C044 C 0.5979(18) 0.0387(12) 0.8703(19) 0.319(11) Uani 1 1 d . . .
H04G H 0.6456 -0.0175 0.8718 0.479 Uiso 1 1 calc R . .
H04H H 0.6098 0.0687 0.9425 0.479 Uiso 1 1 calc R . .
H04I H 0.6325 0.0901 0.8399 0.479 Uiso 1 1 calc R . .
C010 C 0.3088(4) 0.2990(3) 0.7264(3) 0.0679(11) Uani 1 1 d . . .
H01A H 0.3944 0.3352 0.7734 0.081 Uiso 1 1 calc R . .
I1S I -0.6252(3) 0.3051(3) 0.4397(4) 0.361(2) Uani 0.50 1 d PD . 1
C1S C -0.527(3) 0.4329(15) 0.5682(14) 0.264(18) Uani 0.50 1 d PD . 1
H1SA H -0.4414 0.4138 0.5696 0.316 Uiso 0.50 1 d PR . 1
H1SB H -0.5227 0.4557 0.6402 0.316 Uiso 0.50 1 d PR . 1
C2S C -0.5000 0.5000 0.5000 0.71(7) Uani 1 2 d SD . 1
H2SA H -0.5813 0.5226 0.5043 0.856 Uiso 0.50 1 d PR . 1
H2SB H -0.5157 0.4723 0.4261 0.856 Uiso 0.50 1 d PR . 1
C3S C -0.3776(17) 0.5837(17) 0.5973(16) 0.66(6) Uani 0.50 1 d PD . 1
H3SA H -0.3035 0.5639 0.5773 0.791 Uiso 0.50 1 d PR . 1
H3SB H -0.3483 0.5949 0.6742 0.791 Uiso 0.50 1 d PR . 1
C4S C -0.4168(17) 0.6753(13) 0.5223(10) 0.27(2) Uani 0.50 1 d PD . 1
H4SA H -0.3326 0.7301 0.5556 0.399 Uiso 0.50 1 d PR . 1
H4SB H -0.4442 0.6650 0.4455 0.399 Uiso 0.50 1 d PR . 1
H4SC H -0.4895 0.6963 0.5434 0.399 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(16) . 2_667 ?
O2 Cu1 O1 90.67(11) . . ?
O2 Cu1 O1 89.33(11) 2_667 . ?
O2 Cu1 O1 89.33(11) . 2_667 ?
O2 Cu1 O1 90.67(11) 2_667 2_667 ?
O1 Cu1 O1 180.000(2) . 2_667 ?
O2 Cu1 O01 86.37(10) . 2_667 ?
O2 Cu1 O01 93.63(10) 2_667 2_667 ?
O1 Cu1 O01 81.56(10) . 2_667 ?
O1 Cu1 O01 98.44(10) 2_667 2_667 ?
O2 Cu1 O01 93.63(10) . . ?
O2 Cu1 O01 86.37(10) 2_667 . ?
O1 Cu1 O01 98.44(10) . . ?
O1 Cu1 O01 81.56(10) 2_667 . ?
O01 Cu1 O01 180.00(12) 2_667 . ?
C2 O1 Cu1 124.4(3) . . ?
F1A C1 F2A 110.2(14) . . ?
F1A C1 F3 30.1(14) . . ?
F2A C1 F3 133.3(13) . . ?
F1A C1 F2 123.9(12) . . ?
F2A C1 F2 65.2(11) . . ?
F3 C1 F2 110.9(15) . . ?
F1A C1 F3A 103.7(14) . . ?
F2A C1 F3A 106.3(13) . . ?
F3 C1 F3A 78.0(13) . . ?
F2 C1 F3A 41.8(11) . . ?
F1A C1 F1 74.2(13) . . ?
F2A C1 F1 42.2(12) . . ?
F3 C1 F1 103.7(12) . . ?
F2 C1 F1 103.2(12) . . ?
F3A C1 F1 137.4(9) . . ?
F1A C1 C2 115.6(10) . . ?
F2A C1 C2 110.3(8) . . ?
F3 C1 C2 111.3(11) . . ?
F2 C1 C2 117.9(8) . . ?
F3A C1 C2 110.2(8) . . ?
F1 C1 C2 108.5(8) . . ?
F2A F1 C1 60.7(14) . . ?
F2A F1 F1A 103(2) . . ?
C1 F1 F1A 48.5(9) . . ?
F3A F2 C1 70.8(14) . . ?
F3A F2 F2A 126(2) . . ?
C1 F2 F2A 55.8(9) . . ?
F1A F3 C1 71(2) . . ?
F1A F3 F3A 115(3) . . ?
C1 F3 F3A 51.9(9) . . ?
F3 F1A C1 79(2) . . ?
F3 F1A F1 135(3) . . ?
C1 F1A F1 57.3(10) . . ?
F1 F2A C1 77.2(19) . . ?
F1 F2A F2 129(3) . . ?
C1 F2A F2 59.0(9) . . ?
F2 F3A C1 67.4(16) . . ?
F2 F3A F3 108(2) . . ?
C1 F3A F3 50.1(9) . . ?
O1 C2 C3 128.1(4) . . ?
O1 C2 C1 113.7(4) . . ?
C3 C2 C1 118.2(4) . . ?
C4 C3 C2 122.5(4) . . ?
O2 C4 C3 127.4(4) . . ?
O2 C4 C5 113.9(4) . . ?
C3 C4 C5 118.7(4) . . ?
F4 C5 F5 114.5(17) . . ?
F4 C5 F4A 75.8(16) . . ?
F5 C5 F4A 124.0(17) . . ?
F4 C5 F5A 124.9(15) . . ?
F5 C5 F5A 24(2) . . ?
F4A C5 F5A 102.7(17) . . ?
F4 C5 F6A 36.2(17) . . ?
F5 C5 F6A 87.2(16) . . ?
F4A C5 F6A 110.9(12) . . ?
F5A C5 F6A 107.3(15) . . ?
F4 C5 F6 101.2(18) . . ?
F5 C5 F6 104.3(19) . . ?
F4A C5 F6 27(2) . . ?
F5A C5 F6 80.3(19) . . ?
F6A C5 F6 133.3(16) . . ?
F4 C5 C4 115.9(10) . . ?
F5 C5 C4 112.2(13) . . ?
F4A C5 C4 110.0(9) . . ?
F5A C5 C4 115.9(12) . . ?
F6A C5 C4 109.9(9) . . ?
F6 C5 C4 107.1(13) . . ?
F6A F4 C5 82(2) . . ?
F6A F4 F4A 135(2) . . ?
C5 F4 F4A 55.6(12) . . ?
F5A F5 C5 82(5) . . ?
F5A F5 F6A 121(5) . . ?
C5 F5 F6A 47.9(10) . . ?
F4A F6 C5 69(3) . . ?
F4A F6 F5A 109(4) . . ?
C5 F6 F5A 47.7(13) . . ?
F6 F4A C5 84(4) . . ?
F6 F4A F4 129(5) . . ?
C5 F4A F4 48.6(9) . . ?
F5 F5A C5 74(3) . . ?
F5 F5A F6 124(5) . . ?
C5 F5A F6 52.0(13) . . ?
F4 F6A C5 62.0(15) . . ?
F4 F6A F5 98(2) . . ?
C5 F6A F5 44.9(10) . . ?
C4 O2 Cu1 125.8(3) . . ?
O4 Cu2 O4 180.0 2_556 . ?
O4 Cu2 O3 88.00(11) 2_556 . ?
O4 Cu2 O3 92.00(11) . . ?
O4 Cu2 O3 91.99(11) 2_556 2_556 ?
O4 Cu2 O3 88.00(11) . 2_556 ?
O3 Cu2 O3 180.0 . 2_556 ?
C7 O3 Cu2 124.2(3) . . ?
F7A C6 F9A 78.6(19) . . ?
F7A C6 F9 121.6(13) . . ?
F9A C6 F9 114.0(16) . . ?
F7A C6 F8A 101.3(14) . . ?
F9A C6 F8A 126.7(14) . . ?
F9 C6 F8A 24.2(16) . . ?
F7A C6 F7 105.0(19) . . ?
F9A C6 F7 30(2) . . ?
F9 C6 F7 87.3(15) . . ?
F8A C6 F7 106.3(15) . . ?
F7A C6 F8 25(2) . . ?
F9A C6 F8 104(2) . . ?
F9 C6 F8 110.0(14) . . ?
F8A C6 F8 86.2(14) . . ?
F7 C6 F8 129.2(17) . . ?
F7A C6 C7 114.8(11) . . ?
F9A C6 C7 112.1(12) . . ?
F9 C6 C7 111.6(10) . . ?
F8A C6 C7 115.5(10) . . ?
F7 C6 C7 112.7(10) . . ?
F8 C6 C7 104.5(12) . . ?
F9A F7 C6 69(4) . . ?
F7A F8 C6 62(3) . . ?
F8A F9 C6 80(3) . . ?
F8 F7A C6 93(4) . . ?
F8 F7A F9A 145(4) . . ?
C6 F7A F9A 51.5(13) . . ?
F9 F8A C6 76(3) . . ?
F7 F9A C6 81(4) . . ?
F7 F9A F7A 123(5) . . ?
C6 F9A F7A 49.9(14) . . ?
O3 C7 C8 127.7(4) . . ?
O3 C7 C6 114.5(4) . . ?
C8 C7 C6 117.8(4) . . ?
C9 C8 C7 122.4(4) . . ?
O4 C9 C8 127.8(4) . . ?
O4 C9 C10 114.0(4) . . ?
C8 C9 C10 118.1(4) . . ?
F10 C10 F11A 99.0(16) . . ?
F10 C10 F11 117.9(14) . . ?
F11A C10 F11 26.9(13) . . ?
F10 C10 F12 104.4(15) . . ?
F11A C10 F12 117.6(9) . . ?
F11 C10 F12 93.0(10) . . ?
F10 C10 F10A 5.3(17) . . ?
F11A C10 F10A 98.5(10) . . ?
F11 C10 F10A 115.6(11) . . ?
F12 C10 F10A 100.1(8) . . ?
F10 C10 C9 109.5(11) . . ?
F11A C10 C9 113.7(9) . . ?
F11 C10 C9 118.4(10) . . ?
F12 C10 C9 111.2(4) . . ?
F10A C10 C9 114.4(7) . . ?
C10 F10 F11A 45.7(10) . . ?
F11A F11 C10 76(2) . . ?
F11 F11A C10 77(2) . . ?
F11 F11A F10 104(3) . . ?
C10 F11A F10 35.3(8) . . ?
C9 O4 Cu2 125.0(3) . . ?
N1 O01 Cu1 125.3(2) . . ?
O01 N1 C07 124.3(3) . . ?
O01 N1 C01 122.2(3) . . ?
C07 N1 C01 112.5(3) . . ?
N1 C01 C03 110.5(3) . . ?
N1 C01 C02 105.4(3) . . ?
C03 C01 C02 110.2(4) . . ?
N1 C01 C04 100.0(3) . . ?
C03 C01 C04 116.4(4) . . ?
C02 C01 C04 113.5(4) . . ?
N2 C04 C05 109.5(3) . . ?
N2 C04 C06 105.8(3) . . ?
C05 C04 C06 110.4(4) . . ?
N2 C04 C01 100.9(3) . . ?
C05 C04 C01 115.4(4) . . ?
C06 C04 C01 113.9(4) . . ?
O02 N2 C07 125.1(3) . . ?
O02 N2 C04 122.2(3) . . ?
C07 N2 C04 112.1(3) . . ?
N2 C07 N1 107.7(3) . . ?
N2 C07 C08 126.3(3) . . ?
N1 C07 C08 126.0(3) . . ?
C010 C08 C09 103.8(3) . . ?
C010 C08 C07 127.9(4) . . ?
C09 C08 C07 128.3(3) . . ?
N3 C09 C08 112.0(3) . . ?
C09 N3 N4 104.7(3) . . ?
C010 N4 N3 111.8(3) . . ?
C010 N4 C041 127.3(4) . . ?
N3 N4 C041 120.9(3) . . ?
C042 C041 N4 115.0(4) . . ?
C041 C042 C043 112.2(7) . . ?
C044 C043 C042 108(2) . . ?
N4 C010 C08 107.8(3) . . ?
C4S I1S C3S 87.3(17) 2_466 2_466 ?
C4S I1S C1S 28.4(15) 2_466 . ?
C3S I1S C1S 65.9(9) 2_466 . ?
C2S C1S C4S 97.7(10) . 2_466 ?
C2S C1S I1S 94.0(9) . . ?
C4S C1S I1S 9.2(5) 2_466 . ?
C1S C2S C1S 179.997(5) . 2_466 ?
C1S C2S C3S 83.6(10) . 2_466 ?
C1S C2S C3S 96.4(10) 2_466 2_466 ?
C1S C2S C3S 96.4(10) . . ?
C1S C2S C3S 83.6(10) 2_466 . ?
C3S C2S C3S 179.996(4) 2_466 . ?
C2S C3S I1S 107.7(7) . 2_466 ?
C2S C3S C4S 88.9(9) . . ?
I1S C3S C4S 18.8(7) 2_466 . ?
I1S C4S C1S 142.4(18) 2_466 2_466 ?
I1S C4S C3S 73.9(14) 2_466 . ?
C1S C4S C3S 76.5(12) 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 1.960(3) . ?
Cu1 O2 1.960(3) 2_667 ?
Cu1 O1 1.977(3) . ?
Cu1 O1 1.978(3) 2_667 ?
Cu1 O01 2.326(3) 2_667 ?
Cu1 O01 2.326(3) . ?
O1 C2 1.254(5) . ?
C1 F1A 1.228(16) . ?
C1 F2A 1.234(14) . ?
C1 F3 1.276(17) . ?
C1 F2 1.280(14) . ?
C1 F3A 1.309(15) . ?
C1 F1 1.380(17) . ?
C1 C2 1.516(6) . ?
F1 F2A 0.95(2) . ?
F1 F1A 1.58(3) . ?
F2 F3A 0.92(2) . ?
F2 F2A 1.35(2) . ?
F3 F1A 0.65(3) . ?
F3 F3A 1.63(3) . ?
C2 C3 1.374(6) . ?
C3 C4 1.374(6) . ?
C4 O2 1.251(4) . ?
C4 C5 1.532(6) . ?
C5 F4 1.163(15) . ?
C5 F5 1.24(2) . ?
C5 F4A 1.280(16) . ?
C5 F5A 1.283(19) . ?
C5 F6A 1.305(13) . ?
C5 F6 1.37(3) . ?
F4 F6A 0.78(3) . ?
F4 F4A 1.50(3) . ?
F5 F5A 0.54(5) . ?
F5 F6A 1.76(3) . ?
F6 F4A 0.63(4) . ?
F6 F5A 1.71(4) . ?
Cu2 O4 1.938(2) 2_556 ?
Cu2 O4 1.938(2) . ?
Cu2 O3 1.970(3) . ?
Cu2 O3 1.970(3) 2_556 ?
O3 C7 1.241(5) . ?
C6 F7A 1.228(19) . ?
C6 F9A 1.26(3) . ?
C6 F9 1.276(16) . ?
C6 F8A 1.293(17) . ?
C6 F7 1.33(2) . ?
C6 F8 1.39(3) . ?
C6 C7 1.528(7) . ?
F7 F9A 0.68(5) . ?
F8 F7A 0.60(5) . ?
F9 F8A 0.54(4) . ?
F7A F9A 1.57(4) . ?
C7 C8 1.388(6) . ?
C8 C9 1.373(6) . ?
C9 O4 1.251(4) . ?
C9 C10 1.507(6) . ?
C10 F10 1.018(14) . ?
C10 F11A 1.262(13) . ?
C10 F11 1.272(13) . ?
C10 F12 1.301(6) . ?
C10 F10A 1.455(11) . ?
F10 F11A 1.74(3) . ?
F11 F11A 0.59(3) . ?
O01 N1 1.299(4) . ?
N1 C07 1.350(5) . ?
N1 C01 1.489(5) . ?
C01 C03 1.525(6) . ?
C01 C02 1.535(6) . ?
C01 C04 1.546(6) . ?
C04 N2 1.495(5) . ?
C04 C05 1.516(5) . ?
C04 C06 1.527(6) . ?
N2 O02 1.266(4) . ?
N2 C07 1.345(5) . ?
C07 C08 1.429(5) . ?
C08 C010 1.380(5) . ?
C08 C09 1.399(5) . ?
C09 N3 1.319(5) . ?
N3 N4 1.359(4) . ?
N4 C010 1.327(5) . ?
N4 C041 1.458(5) . ?
C041 C042 1.415(8) . ?
C042 C043 1.616(15) . ?
C043 C044 1.070(18) . ?
I1S C4S 0.549(18) 2_466 ?
I1S C3S 1.636(18) 2_466 ?
I1S C1S 2.096(19) . ?
C1S C2S 1.462(16) . ?
C1S C4S 1.63(3) 2_466 ?
C2S C1S 1.462(16) 2_466 ?
C2S C3S 1.63(2) 2_466 ?
C2S C3S 1.63(2) . ?
C3S I1S 1.636(18) 2_466 ?
C3S C4S 1.701(15) . ?
C4S I1S 0.549(18) 2_466 ?
C4S C1S 1.63(3) 2_466 ?
