#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306210.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_4306210
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                98.316(5)
_cell_angle_beta                 110.690(5)
_cell_angle_gamma                98.050(5)
_cell_formula_units_Z            2
_cell_length_a                   10.628(3)
_cell_length_b                   13.153(4)
_cell_length_c                   13.451(4)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.36
_cell_volume                     1703.0(9)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0726
_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            12840
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.656
_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         0.600
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5009
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1555P)²+0.5501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                3725
_reflns_number_total             4980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_10.cif
_cod_data_source_block           Bu-I170
_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               4306210
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 0.0311(3) Uani 1 2 d S . .
O1 O 0.3823(3) 0.5853(2) 1.0553(3) 0.0427(8) Uani 1 1 d . . .
C1 C 0.2353(7) 0.6252(4) 1.1404(5) 0.0564(14) Uani 1 1 d . . .
F1 F 0.3459(18) 0.6701(16) 1.2424(16) 0.082(4) Uani 0.50 1 d P . .
F2 F 0.141(3) 0.590(2) 1.1737(18) 0.106(11) Uani 0.50 1 d P . .
F3 F 0.201(2) 0.7006(14) 1.0796(13) 0.075(5) Uani 0.50 1 d P . .
F1A F 0.239(2) 0.7130(13) 1.1192(15) 0.104(7) Uani 0.50 1 d P . .
F2A F 0.295(2) 0.648(3) 1.231(2) 0.177(14) Uani 0.50 1 d P . .
F3A F 0.104(3) 0.591(2) 1.1234(18) 0.090(6) Uani 0.50 1 d P . .
C2 C 0.2850(5) 0.5461(4) 1.0782(4) 0.0411(12) Uani 1 1 d . . .
C3 C 0.2211(5) 0.4406(4) 1.0548(4) 0.0438(12) Uani 1 1 d . . .
H3A H 0.1464 0.4217 1.0762 0.053 Uiso 1 1 calc R . .
C4 C 0.2636(5) 0.3623(3) 1.0011(4) 0.0378(11) Uani 1 1 d . . .
C5 C 0.1850(7) 0.2489(4) 0.9768(5) 0.0540(14) Uani 1 1 d . . .
F4 F 0.153(3) 0.204(2) 0.8801(16) 0.103(9) Uani 0.50 1 d P . .
F5 F 0.069(3) 0.2402(19) 1.003(3) 0.060(5) Uani 0.50 1 d P . .
F6 F 0.261(3) 0.187(2) 1.034(3) 0.141(11) Uani 0.50 1 d P . .
F4A F 0.2694(18) 0.1929(12) 1.017(2) 0.081(6) Uani 0.50 1 d P . .
F5A F 0.103(3) 0.235(2) 1.022(2) 0.072(7) Uani 0.50 1 d P . .
F6A F 0.117(3) 0.213(2) 0.8687(17) 0.090(8) Uani 0.50 1 d P . .
O2 O 0.3610(3) 0.3713(2) 0.9690(2) 0.0398(8) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.5000 0.0361(3) Uani 1 2 d S . .
O3 O 0.0106(3) -0.0513(2) 0.6333(3) 0.0378(8) Uani 1 1 d . . .
C6 C -0.0199(7) -0.0651(5) 0.7958(4) 0.0527(14) Uani 1 1 d . . .
F7 F 0.112(2) -0.057(2) 0.8423(16) 0.103(8) Uani 0.50 1 d P . .
F8 F -0.112(3) -0.1649(18) 0.775(2) 0.079(7) Uani 0.50 1 d P . .
F9 F -0.029(4) 0.000(2) 0.872(2) 0.062(6) Uani 0.50 1 d P . .
F7A F -0.071(3) -0.1566(12) 0.7805(19) 0.068(6) Uani 0.50 1 d P . .
F8A F -0.061(4) -0.014(2) 0.871(3) 0.080(10) Uani 0.50 1 d P . .
F9A F 0.103(2) -0.0859(18) 0.8287(15) 0.075(5) Uani 0.50 1 d P . .
C7 C -0.0561(5) -0.0246(3) 0.6901(4) 0.0375(11) Uani 1 1 d . . .
C8 C -0.1586(5) 0.0340(3) 0.6668(4) 0.0417(12) Uani 1 1 d . . .
H8A H -0.2001 0.0491 0.7177 0.050 Uiso 1 1 calc R . .
C9 C -0.2012(5) 0.0707(3) 0.5719(4) 0.0357(11) Uani 1 1 d . . .
C10 C -0.3165(5) 0.1327(4) 0.5502(4) 0.0427(12) Uani 1 1 d . . .
F10 F -0.271(4) 0.2181(19) 0.550(3) 0.063(6) Uani 0.50 1 d P . .
F11 F -0.385(4) 0.126(2) 0.613(3) 0.060(6) Uani 0.50 1 d P . .
F12 F -0.4124(4) 0.0960(3) 0.4522(3) 0.0790(11) Uani 1 1 d . . .
F10A F -0.268(4) 0.244(2) 0.560(3) 0.052(4) Uani 0.50 1 d P . .
F11A F -0.370(4) 0.134(3) 0.629(3) 0.077(8) Uani 0.50 1 d P . .
O4 O -0.1554(3) 0.0629(2) 0.4973(2) 0.0372(7) Uani 1 1 d . . .
O01 O 0.4228(4) 0.5189(2) 0.8271(3) 0.0485(9) Uani 1 1 d . . .
N1 N 0.2984(4) 0.5300(3) 0.7744(3) 0.0404(9) Uani 1 1 d . . .
C01 C 0.2660(5) 0.6347(3) 0.7574(4) 0.0432(12) Uani 1 1 d . . .
C02 C 0.3176(7) 0.6607(4) 0.6695(5) 0.0656(17) Uani 1 1 d . . .
H02A H 0.4183 0.6745 0.6988 0.098 Uiso 1 1 calc R . .
H02B H 0.2862 0.7231 0.6461 0.098 Uiso 1 1 calc R . .
H02C H 0.2815 0.6013 0.6072 0.098 Uiso 1 1 calc R . .
C03 C 0.3393(6) 0.7174(4) 0.8620(4) 0.0536(14) Uani 1 1 d . . .
H03A H 0.4389 0.7245 0.8840 0.080 Uiso 1 1 calc R . .
H03B H 0.3117 0.6961 0.9194 0.080 Uiso 1 1 calc R . .
H03C H 0.3145 0.7849 0.8501 0.080 Uiso 1 1 calc R . .
C04 C 0.1075(6) 0.6080(3) 0.7171(4) 0.0432(12) Uani 1 1 d . . .
C05 C 0.0315(7) 0.6628(4) 0.6294(4) 0.0628(16) Uani 1 1 d . . .
H05A H -0.0677 0.6410 0.6098 0.094 Uiso 1 1 calc R . .
H05B H 0.0536 0.6438 0.5652 0.094 Uiso 1 1 calc R . .
H05C H 0.0595 0.7390 0.6566 0.094 Uiso 1 1 calc R . .
C06 C 0.0527(6) 0.6177(4) 0.8091(4) 0.0481(13) Uani 1 1 d . . .
H06A H -0.0480 0.6037 0.7777 0.072 Uiso 1 1 calc R . .
H06B H 0.0879 0.6888 0.8542 0.072 Uiso 1 1 calc R . .
H06C H 0.0833 0.5667 0.8541 0.072 Uiso 1 1 calc R . .
N2 N 0.0793(4) 0.4917(3) 0.6708(3) 0.0412(10) Uani 1 1 d . . .
O02 O -0.0406(4) 0.4392(3) 0.6110(3) 0.0471(9) Uani 1 1 d . . .
C07 C 0.1923(5) 0.4511(3) 0.7132(4) 0.0362(11) Uani 1 1 d . . .
C08 C 0.1981(5) 0.3426(3) 0.6916(4) 0.0346(10) Uani 1 1 d . . .
C09 C 0.0925(5) 0.2569(3) 0.6230(4) 0.0336(10) Uani 1 1 d . . .
H09A H 0.0006 0.2619 0.5833 0.040 Uiso 1 1 calc R . .
N3 N 0.1390(4) 0.1685(3) 0.6215(3) 0.0380(9) Uani 1 1 d . . .
N4 N 0.2728(4) 0.1955(3) 0.6898(3) 0.0393(9) Uani 1 1 d . . .
C041 C 0.3570(6) 0.1158(4) 0.7094(4) 0.0525(14) Uani 1 1 d . . .
H04A H 0.2965 0.0461 0.6719 0.063 Uiso 1 1 calc R . .
H04B H 0.4247 0.1275 0.6749 0.063 Uiso 1 1 calc R . .
C042 C 0.4292(12) 0.1121(6) 0.8187(6) 0.125(4) Uani 1 1 d . . .
H04C H 0.3635 0.1040 0.8554 0.150 Uiso 1 1 calc R . .
H04D H 0.4958 0.1793 0.8559 0.150 Uiso 1 1 calc R . .
C043 C 0.5076(14) 0.0202(7) 0.8298(7) 0.140(5) Uani 1 1 d . . .
H04E H 0.4527 -0.0376 0.8461 0.168 Uiso 1 1 calc R . .
H04F H 0.5117 -0.0060 0.7585 0.168 Uiso 1 1 calc R . .
C044 C 0.6343(11) 0.0414(7) 0.9045(13) 0.162(6) Uani 1 1 d . . .
H04G H 0.6742 -0.0213 0.9019 0.244 Uiso 1 1 calc R . .
H04H H 0.6319 0.0624 0.9766 0.244 Uiso 1 1 calc R . .
H04I H 0.6905 0.0987 0.8901 0.244 Uiso 1 1 calc R . .
C010 C 0.3124(5) 0.2979(3) 0.7330(4) 0.0396(11) Uani 1 1 d . . .
H01A H 0.4015 0.3338 0.7826 0.048 Uiso 1 1 calc R . .
I1S I -0.63532(14) 0.29712(12) 0.45630(13) 0.1084(5) Uani 0.50 1 d PD . 1
C1S C -0.492(3) 0.4272(14) 0.5746(18) 0.26(3) Uani 0.50 1 d PD . 1
H1SA H -0.4064 0.4081 0.5760 0.313 Uiso 0.50 1 d PR . 1
H1SB H -0.4878 0.4500 0.6467 0.313 Uiso 0.50 1 d PR . 1
C2S C -0.5000 0.5000 0.5000 0.213(13) Uani 1 2 d SD . 1
H2SA H -0.5813 0.5226 0.5043 0.256 Uiso 0.50 1 d PR . 1
H2SB H -0.5157 0.4723 0.4261 0.256 Uiso 0.50 1 d PR . 1
C3S C -0.3761(16) 0.6034(16) 0.563(2) 0.210(17) Uani 0.50 1 d PD . 1
H3SA H -0.3020 0.5837 0.5432 0.252 Uiso 0.50 1 d PR . 1
H3SB H -0.3469 0.6147 0.6401 0.252 Uiso 0.50 1 d PR . 1
C4S C -0.445(3) 0.6749(17) 0.4971(18) 0.64(9) Uani 0.50 1 d PD . 1
H4SA H -0.3611 0.7297 0.5304 0.965 Uiso 0.50 1 d PR . 1
H4SB H -0.4727 0.6646 0.4203 0.965 Uiso 0.50 1 d PR . 1
H4SC H -0.5180 0.6958 0.5182 0.965 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(19) . 2_667 ?
O2 Cu1 O1 89.58(13) . . ?
O2 Cu1 O1 90.42(13) 2_667 . ?
O2 Cu1 O1 90.42(13) . 2_667 ?
O2 Cu1 O1 89.58(13) 2_667 2_667 ?
O1 Cu1 O1 180.00(17) . 2_667 ?
O2 Cu1 O01 93.55(12) . . ?
O2 Cu1 O01 86.45(12) 2_667 . ?
O1 Cu1 O01 98.97(13) . . ?
O1 Cu1 O01 81.03(13) 2_667 . ?
O2 Cu1 O01 86.45(12) . 2_667 ?
O2 Cu1 O01 93.55(12) 2_667 2_667 ?
O1 Cu1 O01 81.03(13) . 2_667 ?
O1 Cu1 O01 98.97(13) 2_667 2_667 ?
O01 Cu1 O01 179.999(1) . 2_667 ?
C2 O1 Cu1 124.1(3) . . ?
F2A C1 F1A 99(2) . . ?
F2A C1 F2 79.9(19) . . ?
F1A C1 F2 117.5(18) . . ?
F2A C1 F3A 107.5(17) . . ?
F1A C1 F3A 104.1(17) . . ?
F2 C1 F3A 28.8(17) . . ?
F2A C1 F3 121.0(19) . . ?
F1A C1 F3 22.3(14) . . ?
F2 C1 F3 112.8(16) . . ?
F3A C1 F3 91.1(16) . . ?
F2A C1 F1 20(2) . . ?
F1A C1 F1 88.7(13) . . ?
F2 C1 F1 100.1(13) . . ?
F3A C1 F1 127.2(12) . . ?
F3 C1 F1 111.0(13) . . ?
F2A C1 C2 116.2(15) . . ?
F1A C1 C2 117.7(11) . . ?
F2 C1 C2 117.8(14) . . ?
F3A C1 C2 110.6(13) . . ?
F3 C1 C2 107.4(8) . . ?
F1 C1 C2 107.4(10) . . ?
F2A F1 C1 47(5) . . ?
F3A F2 C1 78(5) . . ?
F3A F2 F2A 122(6) . . ?
C1 F2 F2A 45.5(16) . . ?
F1A F3 C1 62(3) . . ?
F3 F1A C1 96(4) . . ?
F1 F2A C1 113(7) . . ?
F1 F2A F2 167(7) . . ?
C1 F2A F2 54.6(12) . . ?
F2 F3A C1 73(5) . . ?
O1 C2 C3 127.9(5) . . ?
O1 C2 C1 113.8(4) . . ?
C3 C2 C1 118.2(5) . . ?
C4 C3 C2 121.9(5) . . ?
O2 C4 C3 128.3(4) . . ?
O2 C4 C5 113.6(4) . . ?
C3 C4 C5 118.1(5) . . ?
F5A C5 F4A 102.4(17) . . ?
F5A C5 F4 120(2) . . ?
F4A C5 F4 95.2(18) . . ?
F5A C5 F6 90.5(19) . . ?
F4A C5 F6 12(2) . . ?
F4 C5 F6 103(2) . . ?
F5A C5 F6A 109(2) . . ?
F4A C5 F6A 111.0(17) . . ?
F4 C5 F6A 17(3) . . ?
F6 C5 F6A 117.6(19) . . ?
F5A C5 F5 15(2) . . ?
F4A C5 F5 116.1(15) . . ?
F4 C5 F5 109.9(19) . . ?
F6 C5 F5 104.5(16) . . ?
F6A C5 F5 96.3(19) . . ?
F5A C5 C4 115.1(14) . . ?
F4A C5 C4 108.6(9) . . ?
F4 C5 C4 112.2(12) . . ?
F6 C5 C4 112.9(13) . . ?
F6A C5 C4 110.8(12) . . ?
F5 C5 C4 113.4(11) . . ?
C4 O2 Cu1 126.1(3) . . ?
O4 Cu2 O4 179.998(1) 2_556 . ?
O4 Cu2 O3 87.74(12) 2_556 . ?
O4 Cu2 O3 92.26(12) . . ?
O4 Cu2 O3 92.26(12) 2_556 2_556 ?
O4 Cu2 O3 87.74(12) . 2_556 ?
O3 Cu2 O3 180.0 . 2_556 ?
O4 Cu2 N3 84.43(13) 2_556 2_556 ?
O4 Cu2 N3 95.58(13) . 2_556 ?
O3 Cu2 N3 93.41(12) . 2_556 ?
O3 Cu2 N3 86.59(12) 2_556 2_556 ?
O4 Cu2 N3 95.57(13) 2_556 . ?
O4 Cu2 N3 84.42(13) . . ?
O3 Cu2 N3 86.59(12) . . ?
O3 Cu2 N3 93.41(12) 2_556 . ?
N3 Cu2 N3 180.00(18) 2_556 . ?
C7 O3 Cu2 123.7(3) . . ?
F7A C6 F9A 90.8(17) . . ?
F7A C6 F9 119(2) . . ?
F9A C6 F9 109(2) . . ?
F7A C6 F7 106.4(18) . . ?
F9A C6 F7 17(2) . . ?
F9 C6 F7 95(2) . . ?
F7A C6 F8A 106.0(19) . . ?
F9A C6 F8A 118.4(17) . . ?
F9 C6 F8A 15(3) . . ?
F7 C6 F8A 107(2) . . ?
F7A C6 F8 14(2) . . ?
F9A C6 F8 104.7(15) . . ?
F9 C6 F8 110(2) . . ?
F7 C6 F8 119.9(16) . . ?
F8A C6 F8 96(2) . . ?
F7A C6 C7 112.1(12) . . ?
F9A C6 C7 112.5(8) . . ?
F9 C6 C7 112.1(15) . . ?
F7 C6 C7 110.7(11) . . ?
F8A C6 C7 114.2(13) . . ?
F8 C6 C7 108.6(13) . . ?
C6 F7A F9A 46.9(11) . . ?
C6 F9A F7A 42.4(9) . . ?
O3 C7 C8 128.0(4) . . ?
O3 C7 C6 114.4(4) . . ?
C8 C7 C6 117.7(4) . . ?
C9 C8 C7 121.8(4) . . ?
O4 C9 C8 128.6(4) . . ?
O4 C9 C10 112.2(4) . . ?
C8 C9 C10 119.1(4) . . ?
F10 C10 F11 114(2) . . ?
F10 C10 F12 105(2) . . ?
F11 C10 F12 102.7(19) . . ?
F10 C10 F11A 109(2) . . ?
F11 C10 F11A 9(4) . . ?
F12 C10 F11A 111.8(19) . . ?
F10 C10 F10A 8(3) . . ?
F11 C10 F10A 106(2) . . ?
F12 C10 F10A 107.6(13) . . ?
F11A C10 F10A 102(2) . . ?
F10 C10 C9 108.1(18) . . ?
F11 C10 C9 114.8(14) . . ?
F12 C10 C9 111.3(4) . . ?
F11A C10 C9 111.0(15) . . ?
F10A C10 C9 113.2(15) . . ?
C9 O4 Cu2 124.7(3) . . ?
N1 O01 Cu1 123.6(3) . . ?
O01 N1 C07 125.0(4) . . ?
O01 N1 C01 122.0(4) . . ?
C07 N1 C01 111.9(4) . . ?
N1 C01 C03 110.6(4) . . ?
N1 C01 C02 105.5(4) . . ?
C03 C01 C02 110.5(4) . . ?
N1 C01 C04 100.5(4) . . ?
C03 C01 C04 115.7(4) . . ?
C02 C01 C04 113.1(5) . . ?
N2 C04 C05 109.6(4) . . ?
N2 C04 C06 105.5(4) . . ?
C05 C04 C06 110.5(4) . . ?
N2 C04 C01 100.5(4) . . ?
C05 C04 C01 115.7(4) . . ?
C06 C04 C01 113.9(4) . . ?
O02 N2 C07 125.8(4) . . ?
O02 N2 C04 122.5(4) . . ?
C07 N2 C04 111.2(4) . . ?
N1 C07 N2 108.7(4) . . ?
N1 C07 C08 125.9(4) . . ?
N2 C07 C08 125.4(4) . . ?
C010 C08 C09 104.3(4) . . ?
C010 C08 C07 127.1(4) . . ?
C09 C08 C07 128.6(4) . . ?
N3 C09 C08 110.8(4) . . ?
C09 N3 N4 105.6(4) . . ?
C09 N3 Cu2 123.1(3) . . ?
N4 N3 Cu2 131.0(3) . . ?
C010 N4 N3 112.3(4) . . ?
C010 N4 C041 127.1(4) . . ?
N3 N4 C041 120.6(4) . . ?
C042 C041 N4 116.8(5) . . ?
C041 C042 C043 112.5(6) . . ?
C044 C043 C042 116.9(8) . . ?
N4 C010 C08 107.0(4) . . ?
C4S I1S C3S 79.8(12) 2_466 2_466 ?
C4S I1S C1S 29(2) 2_466 . ?
C3S I1S C1S 58.3(10) 2_466 . ?
C2S C1S C4S 104.0(15) . 2_466 ?
C2S C1S C3S 58.2(9) . 2_466 ?
C4S C1S C3S 52.0(11) 2_466 2_466 ?
C2S C1S I1S 96.3(10) . . ?
C4S C1S I1S 16.7(14) 2_466 . ?
C3S C1S I1S 39.5(7) 2_466 . ?
C1S C2S C1S 179.998(5) . 2_466 ?
C1S C2S C3S 71.9(11) . 2_466 ?
C1S C2S C3S 108.1(11) 2_466 2_466 ?
C1S C2S C3S 108.1(11) . . ?
C1S C2S C3S 71.9(11) 2_466 . ?
C3S C2S C3S 179.998(3) 2_466 . ?
I1S C3S C4S 34.6(13) 2_466 . ?
I1S C3S C2S 129.7(13) 2_466 . ?
C4S C3S C2S 95.1(13) . . ?
I1S C3S C1S 82.3(11) 2_466 2_466 ?
C4S C3S C1S 50.5(13) . 2_466 ?
C2S C3S C1S 49.9(8) . 2_466 ?
I1S C4S C3S 65.6(17) 2_466 . ?
I1S C4S C1S 134(3) 2_466 2_466 ?
C3S C4S C1S 77.4(16) . 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 1.970(3) . ?
Cu1 O2 1.970(3) 2_667 ?
Cu1 O1 2.047(4) . ?
Cu1 O1 2.047(4) 2_667 ?
Cu1 O01 2.241(4) . ?
Cu1 O01 2.241(4) 2_667 ?
O1 C2 1.245(6) . ?
C1 F2A 1.13(3) . ?
C1 F1A 1.228(17) . ?
C1 F2 1.29(3) . ?
C1 F3A 1.33(3) . ?
C1 F3 1.382(18) . ?
C1 F1 1.43(2) . ?
C1 C2 1.508(7) . ?
F1 F2A 0.54(3) . ?
F2 F3A 0.65(4) . ?
F2 F2A 1.56(4) . ?
F3 F1A 0.53(3) . ?
C2 C3 1.395(7) . ?
C3 C4 1.390(7) . ?
C4 O2 1.251(6) . ?
C4 C5 1.532(7) . ?
C5 F5A 1.23(2) . ?
C5 F4A 1.264(18) . ?
C5 F4 1.25(2) . ?
C5 F6 1.35(3) . ?
C5 F6A 1.35(2) . ?
C5 F5 1.40(3) . ?
Cu2 O4 1.940(3) 2_556 ?
Cu2 O4 1.940(3) . ?
Cu2 O3 1.978(3) . ?
Cu2 O3 1.978(3) 2_556 ?
Cu2 N3 2.469(4) 2_556 ?
Cu2 N3 2.469(4) . ?
O3 C7 1.259(6) . ?
C6 F7A 1.206(19) . ?
C6 F9A 1.30(2) . ?
C6 F9 1.28(3) . ?
C6 F7 1.30(2) . ?
C6 F8A 1.36(3) . ?
C6 F8 1.45(2) . ?
C6 C7 1.530(7) . ?
F7A F9A 1.79(4) . ?
C7 C8 1.394(7) . ?
C8 C9 1.377(7) . ?
C9 O4 1.259(5) . ?
C9 C10 1.533(7) . ?
C10 F10 1.16(3) . ?
C10 F11 1.30(2) . ?
C10 F12 1.318(6) . ?
C10 F11A 1.37(3) . ?
C10 F10A 1.45(3) . ?
O01 N1 1.301(5) . ?
N1 C07 1.339(6) . ?
N1 C01 1.496(6) . ?
C01 C03 1.522(7) . ?
C01 C02 1.530(7) . ?
C01 C04 1.545(7) . ?
C04 N2 1.510(6) . ?
C04 C05 1.516(7) . ?
C04 C06 1.541(7) . ?
N2 O02 1.272(5) . ?
N2 C07 1.355(6) . ?
C07 C08 1.430(6) . ?
C08 C010 1.395(7) . ?
C08 C09 1.412(6) . ?
C09 N3 1.326(6) . ?
N3 N4 1.354(5) . ?
N4 C010 1.331(6) . ?
N4 C041 1.465(6) . ?
C041 C042 1.409(9) . ?
C042 C043 1.556(10) . ?
C043 C044 1.326(13) . ?
I1S C4S 0.85(3) 2_466 ?
I1S C3S 1.368(19) 2_466 ?
I1S C1S 2.13(2) . ?
C1S C2S 1.473(16) . ?
C1S C4S 1.45(3) 2_466 ?
C1S C3S 1.83(3) 2_466 ?
C2S C1S 1.473(16) 2_466 ?
C2S C3S 1.637(18) 2_466 ?
C2S C3S 1.637(18) . ?
C3S I1S 1.368(19) 2_466 ?
C3S C4S 1.479(18) . ?
C3S C1S 1.83(3) 2_466 ?
C4S I1S 0.85(3) 2_466 ?
C4S C1S 1.45(3) 2_466 ?
