#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306241.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_4306241
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            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_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)) octane 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                98.467(4)
_cell_angle_beta                 96.838(4)
_cell_angle_gamma                112.280(4)
_cell_formula_units_Z            2
_cell_length_a                   11.144(3)
_cell_length_b                   13.333(3)
_cell_length_c                   13.454(3)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.53
_cell_volume                     1795.9(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      240(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0979
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       12
_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            14116
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5218
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.007
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0752P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                4097
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_41.cif
_cod_data_source_block           c8ab240
_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        1796.1(8)
_cod_database_code               4306241
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 0.5000 0.04433(16) Uani 1 2 d S . .
O1 O 0.37671(18) 0.47396(15) 0.37344(14) 0.0514(5) Uani 1 1 d . . .
C1 C 0.2129(4) 0.4837(4) 0.2552(3) 0.0759(11) Uani 1 1 d . . .
F1 F 0.2910(9) 0.5398(6) 0.1984(6) 0.135(4) Uani 0.50 1 d P . .
F2 F 0.1382(10) 0.5137(10) 0.2447(7) 0.201(4) Uani 0.50 1 d P . .
F3 F 0.1741(8) 0.3802(6) 0.2101(5) 0.0831(19) Uani 0.50 1 d P . .
F1A F 0.2907(11) 0.5074(12) 0.1949(7) 0.182(5) Uani 0.50 1 d P . .
F2A F 0.1147(7) 0.5305(7) 0.2450(7) 0.101(2) Uani 0.50 1 d P . .
F3A F 0.1346(12) 0.3818(9) 0.2285(9) 0.205(6) Uani 0.50 1 d P . .
C2 C 0.2865(3) 0.5075(2) 0.3656(2) 0.0530(8) Uani 1 1 d . . .
C3 C 0.2468(3) 0.5622(3) 0.4414(2) 0.0642(9) Uani 1 1 d . . .
H3A H 0.1775 0.5841 0.4240 0.083(11) Uiso 1 1 calc R . .
C4 C 0.3075(3) 0.5853(2) 0.5425(2) 0.0528(8) Uani 1 1 d . . .
C5 C 0.2595(4) 0.6492(4) 0.6225(3) 0.0783(11) Uani 1 1 d . . .
F4 F 0.1827(8) 0.6898(7) 0.5886(5) 0.133(3) Uani 0.50 1 d P . .
F5 F 0.3731(6) 0.7477(6) 0.6731(6) 0.106(2) Uani 0.50 1 d P . .
F6 F 0.2290(8) 0.6000(6) 0.6938(6) 0.114(3) Uani 0.50 1 d P . .
F4A F 0.2666(10) 0.6231(10) 0.7085(6) 0.153(4) Uani 0.50 1 d P . .
F5A F 0.3056(11) 0.7449(6) 0.6271(8) 0.169(5) Uani 0.50 1 d P . .
F6A F 0.1245(6) 0.6138(6) 0.5945(6) 0.123(3) Uani 0.50 1 d P . .
O2 O 0.39842(19) 0.56162(16) 0.58024(14) 0.0500(5) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 1.0000 0.05231(17) Uani 1 2 d S . .
O3 O 0.9660(2) 0.85917(16) 1.04384(15) 0.0541(5) Uani 1 1 d . . .
C6 C 0.9629(4) 0.6845(3) 1.0506(3) 0.0730(10) Uani 1 1 d . . .
F7 F 0.8435(10) 0.6553(8) 1.0669(9) 0.142(4) Uani 0.50 1 d P . .
F8 F 0.9703(10) 0.6055(6) 0.9883(6) 0.101(3) Uani 0.50 1 d P . .
F9 F 1.0375(10) 0.6947(9) 1.1466(8) 0.128(4) Uani 0.50 1 d P . .
F7A F 0.9905(10) 0.6974(7) 1.1432(5) 0.088(2) Uani 0.50 1 d P . .
F8A F 0.8351(10) 0.6392(8) 1.0252(8) 0.122(4) Uani 0.50 1 d P . .
F9A F 1.0051(11) 0.6101(8) 1.0130(8) 0.140(4) Uani 0.50 1 d P . .
C7 C 1.0166(3) 0.7942(2) 1.0146(2) 0.0532(8) Uani 1 1 d . . .
C8 C 1.1143(3) 0.8112(3) 0.9563(2) 0.0603(9) Uani 1 1 d . . .
H8A H 1.1418 0.7538 0.9372 0.070(10) Uiso 1 1 calc R . .
C9 C 1.1718(3) 0.9090(3) 0.9256(2) 0.0509(8) Uani 1 1 d . . .
C10 C 1.2874(4) 0.9254(3) 0.8672(3) 0.0723(10) Uani 1 1 d . . .
F10 F 1.2701(9) 0.9398(11) 0.7952(7) 0.170(4) Uani 0.50 1 d P . .
F11 F 1.3855(8) 1.0267(7) 0.8979(7) 0.133(4) Uani 0.50 1 d P . .
F12 F 1.3422(7) 0.8597(7) 0.8731(7) 0.107(2) Uani 0.50 1 d P . .
F10A F 1.2931(10) 0.8265(7) 0.8370(9) 0.159(4) Uani 0.50 1 d P . .
F11A F 1.2540(9) 0.9466(8) 0.7665(6) 0.106(2) Uani 0.50 1 d P . .
F12A F 1.3930(7) 0.9845(9) 0.9298(7) 0.139(5) Uani 0.50 1 d P . .
O4 O 1.14435(18) 0.99190(16) 0.93827(15) 0.0505(5) Uani 1 1 d . . .
O01 O 0.59821(19) 0.68344(16) 0.48197(15) 0.0552(6) Uani 1 1 d . . .
N1 N 0.7211(2) 0.73341(18) 0.47538(17) 0.0473(6) Uani 1 1 d . . .
C01 C 0.7623(3) 0.7493(2) 0.3750(2) 0.0537(8) Uani 1 1 d . . .
C02 C 0.6911(4) 0.6430(3) 0.2944(2) 0.0704(10) Uani 1 1 d . . .
H02A H 0.5976 0.6273 0.2795 0.075(11) Uiso 1 1 calc R . .
H02B H 0.7029 0.5823 0.3197 0.102(14) Uiso 1 1 calc R . .
H02C H 0.7271 0.6516 0.2325 0.066(9) Uiso 1 1 calc R . .
C03 C 0.7250(4) 0.8411(3) 0.3449(3) 0.0713(10) Uani 1 1 d . . .
H03A H 0.6297 0.8137 0.3260 0.121(15) Uiso 1 1 calc R . .
H03B H 0.7646 0.8643 0.2873 0.107(14) Uiso 1 1 calc R . .
H03C H 0.7570 0.9038 0.4024 0.081(11) Uiso 1 1 calc R . .
C04 C 0.9142(3) 0.7854(2) 0.4070(2) 0.0518(8) Uani 1 1 d . . .
C05 C 0.9557(4) 0.6885(3) 0.4000(3) 0.0671(9) Uani 1 1 d . . .
H05A H 1.0509 0.7164 0.4207 0.093(12) Uiso 1 1 calc R . .
H05B H 0.9292 0.6464 0.3301 0.108(14) Uiso 1 1 calc R . .
H05C H 0.9135 0.6410 0.4449 0.083(11) Uiso 1 1 calc R . .
C06 C 0.9979(3) 0.8738(3) 0.3564(2) 0.0671(9) Uani 1 1 d . . .
H06A H 1.0905 0.8912 0.3803 0.112(15) Uiso 1 1 calc R . .
H06B H 0.9812 0.9400 0.3736 0.069(10) Uiso 1 1 calc R . .
H06C H 0.9757 0.8471 0.2827 0.059(9) Uiso 1 1 calc R . .
N2 N 0.9327(2) 0.83144(19) 0.51846(18) 0.0494(6) Uani 1 1 d . . .
O02 O 1.0469(2) 0.88836(18) 0.57318(16) 0.0620(6) Uani 1 1 d . . .
C07 C 0.8191(3) 0.7936(2) 0.5544(2) 0.0437(7) Uani 1 1 d . . .
C08 C 0.8077(3) 0.8161(2) 0.6598(2) 0.0439(7) Uani 1 1 d . B .
C09 C 0.9050(3) 0.8805(2) 0.7447(2) 0.0474(7) Uani 1 1 d . . .
H09A H 0.9949 0.9163 0.7420 0.064(9) Uiso 1 1 calc R . .
N4 N 0.7261(2) 0.8214(2) 0.79965(19) 0.0590(7) Uani 1 1 d . B .
N3 N 0.8575(2) 0.88580(19) 0.82938(18) 0.0520(6) Uani 1 1 d . . .
C041 C 0.6398(3) 0.8047(3) 0.8745(3) 0.0810(12) Uani 1 1 d D . .
H04A H 0.5614 0.8160 0.8472 0.097 Uiso 1 1 calc R A 1
H04B H 0.6861 0.8621 0.9367 0.097 Uiso 1 1 calc R A 1
C042 C 0.5940(11) 0.6924(9) 0.9047(9) 0.135(5) Uani 0.50 1 d PD B 1
H04C H 0.6698 0.6798 0.9358 0.162 Uiso 0.50 1 calc PR B 1
H04D H 0.5451 0.6327 0.8446 0.162 Uiso 0.50 1 calc PR B 1
C043 C 0.5051(11) 0.6963(10) 0.9814(9) 0.109(4) Uani 0.50 1 d PD B 1
H04E H 0.5548 0.7084 1.0504 0.131 Uiso 0.50 1 calc PR B 1
H04F H 0.4822 0.7600 0.9783 0.131 Uiso 0.50 1 calc PR B 1
C044 C 0.3824(14) 0.5960(12) 0.9650(11) 0.213(9) Uani 0.50 1 d PD B 1
H04G H 0.3462 0.5938 1.0271 0.319 Uiso 0.50 1 calc PR B 1
H04H H 0.4012 0.5310 0.9473 0.319 Uiso 0.50 1 calc PR B 1
H04I H 0.3189 0.5971 0.9096 0.319 Uiso 0.50 1 calc PR B 1
C04C C 0.5649(9) 0.6925(9) 0.8707(7) 0.074(3) Uani 0.50 1 d P B 2
H04C H 0.6269 0.6587 0.8878 0.089 Uiso 0.50 1 calc PR B 2
H04D H 0.5203 0.6582 0.7995 0.089 Uiso 0.50 1 calc PR B 2
C04B C 0.4576(10) 0.6580(13) 0.9392(7) 0.114(5) Uani 0.50 1 d PD B 2
H04P H 0.4032 0.7007 0.9339 0.137 Uiso 0.50 1 calc PR B 2
H04O H 0.3999 0.5791 0.9161 0.137 Uiso 0.50 1 calc PR B 2
C04A C 0.5249(14) 0.6799(18) 1.0461(8) 0.225(10) Uani 0.50 1 d PD B 2
H04U H 0.4637 0.6806 1.0915 0.337 Uiso 0.50 1 calc PR B 2
H04I H 0.5996 0.7512 1.0621 0.337 Uiso 0.50 1 calc PR B 2
H04V H 0.5557 0.6223 1.0552 0.337 Uiso 0.50 1 calc PR B 2
C010 C 0.6932(3) 0.7799(2) 0.6999(2) 0.0560(8) Uani 1 1 d . . .
H01A H 0.6077 0.7342 0.6629 0.048(8) Uiso 1 1 calc R B .
C1S C 0.6655(10) 1.0933(16) 0.7750(10) 0.351(10) Uani 1 1 d . . .
H1SA H 0.6711 1.1303 0.8441 0.526 Uiso 1 1 calc R . .
H1SB H 0.7505 1.0921 0.7676 0.526 Uiso 1 1 calc R . .
H1SC H 0.5992 1.0179 0.7616 0.526 Uiso 1 1 calc R . .
C2S C 0.6323(12) 1.1478(12) 0.708(3) 0.52(2) Uani 1 1 d . . .
H2SA H 0.7096 1.2082 0.6964 0.624 Uiso 1 1 calc R . .
H2SB H 0.5685 1.1768 0.7297 0.624 Uiso 1 1 calc R . .
C3S C 0.5725(16) 1.0554(17) 0.619(3) 0.58(3) Uani 1 1 d . . .
H3SA H 0.6538 1.0760 0.5908 0.698 Uiso 1 1 calc R . .
H3SB H 0.5780 1.0005 0.6581 0.698 Uiso 1 1 calc R . .
C4S C 0.505(4) 0.9839(19) 0.541(3) 0.67(3) Uani 1 1 d . . .
H4SA H 0.5439 0.9290 0.5309 0.808 Uiso 1 1 calc R . .
H4SB H 0.4165 0.9458 0.5542 0.808 Uiso 1 1 calc R . .
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'
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
O1 Cu1 O1 180.0 2_666 . ?
O1 Cu1 O2 91.21(8) 2_666 2_666 ?
O1 Cu1 O2 88.79(8) . 2_666 ?
O1 Cu1 O2 88.79(8) 2_666 . ?
O1 Cu1 O2 91.21(8) . . ?
O2 Cu1 O2 179.999(1) 2_666 . ?
O1 Cu1 O01 86.72(7) 2_666 2_666 ?
O1 Cu1 O01 93.28(7) . 2_666 ?
O2 Cu1 O01 81.41(8) 2_666 2_666 ?
O2 Cu1 O01 98.59(8) . 2_666 ?
O1 Cu1 O01 93.29(7) 2_666 . ?
O1 Cu1 O01 86.71(7) . . ?
O2 Cu1 O01 98.59(8) 2_666 . ?
O2 Cu1 O01 81.41(8) . . ?
O01 Cu1 O01 180.0 2_666 . ?
C2 O1 Cu1 124.89(18) . . ?
F2 C1 F1A 113.5(9) . . ?
F2 C1 F3A 95.1(9) . . ?
F1A C1 F3A 109.8(9) . . ?
F2 C1 F3 112.9(7) . . ?
F1A C1 F3 87.5(8) . . ?
F3A C1 F3 23.9(8) . . ?
F2 C1 F1 98.8(9) . . ?
F1A C1 F1 18.9(9) . . ?
F3A C1 F1 125.0(8) . . ?
F3 C1 F1 104.6(6) . . ?
F2 C1 F2A 3.2(8) . . ?
F1A C1 F2A 113.6(8) . . ?
F3A C1 F2A 98.0(7) . . ?
F3 C1 F2A 116.1(6) . . ?
F1 C1 F2A 98.3(7) . . ?
F2 C1 C2 116.1(6) . . ?
F1A C1 C2 111.6(6) . . ?
F3A C1 C2 109.5(6) . . ?
F3 C1 C2 111.9(5) . . ?
F1 C1 C2 111.1(5) . . ?
F2A C1 C2 113.5(5) . . ?
C1 F2 F3A 47.3(6) . . ?
F3A F3 C1 74.8(17) . . ?
F3A F3 F1A 117(2) . . ?
C1 F3 F1A 44.8(4) . . ?
C1 F1A F3 47.7(6) . . ?
F3 F3A C1 81.3(18) . . ?
F3 F3A F2 110(2) . . ?
C1 F3A F2 37.6(5) . . ?
O1 C2 C3 128.9(3) . . ?
O1 C2 C1 113.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
O1 C2 Cu1 34.14(12) . . ?
C3 C2 Cu1 94.8(2) . . ?
C1 C2 Cu1 147.4(3) . . ?
C4 C3 C2 120.8(3) . . ?
O2 C4 C3 128.9(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 117.7(3) . . ?
O2 C4 Cu1 34.54(13) . . ?
C3 C4 Cu1 94.6(2) . . ?
C5 C4 Cu1 147.3(2) . . ?
F5A C5 F6 127.5(7) . . ?
F5A C5 F4 63.8(7) . . ?
F6 C5 F4 116.0(7) . . ?
F5A C5 F4A 113.5(8) . . ?
F6 C5 F4A 19.1(7) . . ?
F4 C5 F4A 125.2(7) . . ?
F5A C5 F6A 106.9(8) . . ?
F6 C5 F6A 83.0(6) . . ?
F4 C5 F6A 44.1(5) . . ?
F4A C5 F6A 100.1(7) . . ?
F5A C5 F5 38.8(7) . . ?
F6 C5 F5 102.6(6) . . ?
F4 C5 F5 101.1(6) . . ?
F4A C5 F5 84.0(6) . . ?
F6A C5 F5 139.5(5) . . ?
F5A C5 C4 112.8(6) . . ?
F6 C5 C4 112.0(5) . . ?
F4 C5 C4 116.7(4) . . ?
F4A C5 C4 113.8(6) . . ?
F6A C5 C4 108.6(4) . . ?
F5 C5 C4 106.2(4) . . ?
F6A F4 C5 74.8(7) . . ?
F6A F4 F5A 128.3(11) . . ?
C5 F4 F5A 55.1(5) . . ?
F5A F5 C5 54.5(7) . . ?
C5 F6 F6A 51.7(5) . . ?
F5 F5A C5 86.7(12) . . ?
F5 F5A F4 143.9(14) . . ?
C5 F5A F4 61.2(5) . . ?
F4 F6A C5 61.1(6) . . ?
F4 F6A F6 97.7(7) . . ?
C5 F6A F6 45.3(4) . . ?
C4 O2 Cu1 124.38(19) . . ?
O4 Cu2 O4 179.998(2) 2_777 . ?
O4 Cu2 O3 87.92(8) 2_777 . ?
O4 Cu2 O3 92.08(8) . . ?
O4 Cu2 O3 92.08(8) 2_777 2_777 ?
O4 Cu2 O3 87.92(8) . 2_777 ?
O3 Cu2 O3 180.00(13) . 2_777 ?
O4 Cu2 N3 84.82(8) 2_777 2_777 ?
O4 Cu2 N3 95.19(8) . 2_777 ?
O3 Cu2 N3 93.04(8) . 2_777 ?
O3 Cu2 N3 86.96(8) 2_777 2_777 ?
O4 Cu2 N3 95.18(8) 2_777 . ?
O4 Cu2 N3 84.81(8) . . ?
O3 Cu2 N3 86.96(8) . . ?
O3 Cu2 N3 93.04(8) 2_777 . ?
N3 Cu2 N3 180.00(11) 2_777 . ?
C7 O3 Cu2 124.1(2) . . ?
F7A C6 F8 123.0(7) . . ?
F7A C6 F7 83.2(7) . . ?
F8 C6 F7 109.5(7) . . ?
F7A C6 F8A 106.9(7) . . ?
F8 C6 F8A 90.4(7) . . ?
F7 C6 F8A 24.6(8) . . ?
F7A C6 F9A 105.5(7) . . ?
F8 C6 F9A 20.3(8) . . ?
F7 C6 F9A 120.9(7) . . ?
F8A C6 F9A 106.7(8) . . ?
F7A C6 F9 22.0(8) . . ?
F8 C6 F9 107.5(7) . . ?
F7 C6 F9 103.7(7) . . ?
F8A C6 F9 125.8(7) . . ?
F9A C6 F9 87.9(7) . . ?
F7A C6 C7 112.2(5) . . ?
F8 C6 C7 111.6(5) . . ?
F7 C6 C7 114.2(5) . . ?
F8A C6 C7 109.7(6) . . ?
F9A C6 C7 115.3(5) . . ?
F9 C6 C7 109.9(5) . . ?
F8A F7 C6 78(2) . . ?
F8A F7 F7A 123(2) . . ?
C6 F7 F7A 46.4(5) . . ?
F7A F9 C6 58.5(15) . . ?
F9 F7A C6 99.5(19) . . ?
F9 F7A F7 144.1(19) . . ?
C6 F7A F7 50.3(5) . . ?
F7 F8A C6 77.3(18) . . ?
O3 C7 C8 127.6(3) . . ?
O3 C7 C6 113.9(3) . . ?
C8 C7 C6 118.5(3) . . ?
O3 C7 Cu2 34.77(14) . . ?
C8 C7 Cu2 93.0(2) . . ?
C6 C7 Cu2 148.3(2) . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 Cu2 60.60(17) . . ?
C7 C8 Cu2 61.66(17) . . ?
O4 C9 C8 128.5(3) . . ?
O4 C9 C10 112.3(3) . . ?
C8 C9 C10 119.2(3) . . ?
O4 C9 Cu2 34.10(14) . . ?
C8 C9 Cu2 94.51(19) . . ?
C10 C9 Cu2 146.3(3) . . ?
F10 C10 F12 114.3(8) . . ?
F10 C10 F12A 121.6(8) . . ?
F12 C10 F12A 77.9(7) . . ?
F10 C10 F11 90.6(9) . . ?
F12 C10 F11 105.1(6) . . ?
F12A C10 F11 34.7(7) . . ?
F10 C10 F10A 96.3(9) . . ?
F12 C10 F10A 28.6(6) . . ?
F12A C10 F10A 106.3(8) . . ?
F11 C10 F10A 129.7(6) . . ?
F10 C10 F11A 4.2(9) . . ?
F12 C10 F11A 117.7(7) . . ?
F12A C10 F11A 123.9(7) . . ?
F11 C10 F11A 91.8(6) . . ?
F10A C10 F11A 98.6(7) . . ?
F10 C10 C9 114.5(6) . . ?
F12 C10 C9 116.1(5) . . ?
F12A C10 C9 107.6(5) . . ?
F11 C10 C9 113.0(5) . . ?
F10A C10 C9 109.0(5) . . ?
F11A C10 C9 110.4(5) . . ?
C10 F10 F11 52.2(6) . . ?
C10 F10 F10A 48.8(6) . . ?
F11 F10 F10A 88.8(6) . . ?
F12A F11 C10 66.8(10) . . ?
F12A F11 F10 100.9(13) . . ?
C10 F11 F10 37.2(5) . . ?
F10A F12 C10 84.3(14) . . ?
F10A F12 F12A 135.3(17) . . ?
C10 F12 F12A 51.3(5) . . ?
F12 F10A C10 67.1(12) . . ?
F12 F10A F10 91.7(16) . . ?
C10 F10A F10 34.9(5) . . ?
F11 F12A C10 78.5(10) . . ?
F11 F12A F12 117.7(14) . . ?
C10 F12A F12 50.8(5) . . ?
C9 O4 Cu2 124.6(2) . . ?
N1 O01 Cu1 124.41(17) . . ?
O01 N1 C07 124.9(2) . . ?
O01 N1 C01 121.9(2) . . ?
C07 N1 C01 112.0(2) . . ?
N1 C01 C02 110.5(3) . . ?
N1 C01 C03 106.4(3) . . ?
C02 C01 C03 110.2(3) . . ?
N1 C01 C04 100.1(2) . . ?
C02 C01 C04 115.4(3) . . ?
C03 C01 C04 113.4(3) . . ?
N2 C04 C06 109.8(2) . . ?
N2 C04 C05 106.2(3) . . ?
C06 C04 C05 111.5(3) . . ?
N2 C04 C01 100.0(2) . . ?
C06 C04 C01 114.8(3) . . ?
C05 C04 C01 113.5(3) . . ?
O02 N2 C07 125.3(2) . . ?
O02 N2 C04 121.7(2) . . ?
C07 N2 C04 112.5(2) . . ?
N1 C07 N2 108.1(2) . . ?
N1 C07 C08 126.6(3) . . ?
N2 C07 C08 125.3(2) . . ?
C010 C08 C09 103.5(2) . . ?
C010 C08 C07 127.2(2) . . ?
C09 C08 C07 129.2(3) . . ?
N3 C09 C08 112.5(3) . . ?
C010 N4 N3 111.8(2) . . ?
C010 N4 C041 127.7(3) . . ?
N3 N4 C041 120.4(2) . . ?
C09 N3 N4 104.5(2) . . ?
C09 N3 Cu2 122.69(19) . . ?
N4 N3 Cu2 132.81(17) . . ?
C04C C041 N4 112.6(5) . . ?
C04C C041 C042 20.3(7) . . ?
N4 C041 C042 116.4(4) . . ?
C041 C042 C043 105.7(8) . . ?
C044 C043 C042 114.5(10) . . ?
C041 C04C C04B 120.0(10) . . ?
C04A C04B C04C 108.6(10) . . ?
N4 C010 C08 107.6(3) . . ?
C1S C2S C3S 98.3(18) . . ?
C4S C3S C2S 169(3) . . ?
C4S C4S C3S 117(3) 2_676 . ?
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 O1 1.9532(19) 2_666 ?
Cu1 O1 1.9532(19) . ?
Cu1 O2 1.964(2) 2_666 ?
Cu1 O2 1.964(2) . ?
Cu1 O01 2.334(2) 2_666 ?
Cu1 O01 2.334(2) . ?
O1 C2 1.245(3) . ?
C1 F2 1.055(10) . ?
C1 F1A 1.243(11) . ?
C1 F3A 1.272(11) . ?
C1 F3 1.303(8) . ?
C1 F1 1.317(9) . ?
C1 F2A 1.453(8) . ?
C1 C2 1.534(5) . ?
F2 F3A 1.724(16) . ?
F3 F3A 0.535(19) . ?
F3 F1A 1.761(16) . ?
C2 C3 1.379(4) . ?
C3 C4 1.379(4) . ?
C4 O2 1.245(4) . ?
C4 C5 1.544(5) . ?
C5 F5A 1.170(8) . ?
C5 F6 1.249(8) . ?
C5 F4 1.251(7) . ?
C5 F4A 1.259(10) . ?
C5 F6A 1.379(7) . ?
C5 F5 1.436(8) . ?
F4 F6A 0.995(10) . ?
F4 F5A 1.280(11) . ?
F5 F5A 0.901(14) . ?
F6 F6A 1.743(12) . ?
Cu2 O4 1.9268(19) 2_777 ?
Cu2 O4 1.9268(19) . ?
Cu2 O3 1.964(2) . ?
Cu2 O3 1.964(2) 2_777 ?
Cu2 N3 2.526(2) 2_777 ?
Cu2 N3 2.526(2) . ?
O3 C7 1.244(3) . ?
C6 F7A 1.218(8) . ?
C6 F8 1.280(9) . ?
C6 F7 1.293(11) . ?
C6 F8A 1.297(10) . ?
C6 F9A 1.313(10) . ?
C6 F9 1.409(10) . ?
C6 C7 1.531(5) . ?
F7 F8A 0.553(18) . ?
F7 F7A 1.669(13) . ?
F9 F7A 0.536(18) . ?
C7 C8 1.386(4) . ?
C8 C9 1.367(4) . ?
C9 O4 1.249(3) . ?
C9 C10 1.549(5) . ?
C10 F10 1.027(9) . ?
C10 F12 1.248(8) . ?
C10 F12A 1.258(8) . ?
C10 F11 1.341(8) . ?
C10 F10A 1.348(10) . ?
C10 F11A 1.459(8) . ?
F10 F11 1.697(12) . ?
F10 F10A 1.782(17) . ?
F11 F12A 0.779(15) . ?
F12 F10A 0.649(13) . ?
F12 F12A 1.575(13) . ?
O01 N1 1.297(3) . ?
N1 C07 1.333(3) . ?
N1 C01 1.496(4) . ?
C01 C02 1.517(4) . ?
C01 C03 1.527(4) . ?
C01 C04 1.559(4) . ?
C04 N2 1.492(4) . ?
C04 C06 1.509(4) . ?
C04 C05 1.523(4) . ?
N2 O02 1.272(3) . ?
N2 C07 1.351(4) . ?
C07 C08 1.436(4) . ?
C08 C010 1.388(4) . ?
C08 C09 1.389(4) . ?
C09 N3 1.316(4) . ?
N4 C010 1.324(4) . ?
N4 N3 1.359(3) . ?
N4 C041 1.457(4) . ?
C041 C04C 1.400(10) . ?
C041 C042 1.522(9) . ?
C042 C043 1.523(9) . ?
C043 C044 1.470(9) . ?
C04C C04B 1.568(14) . ?
C04B C04A 1.473(9) . ?
C1S C2S 1.337(19) . ?
C2S C3S 1.47(3) . ?
C3S C4S 1.24(5) . ?
C4S C4S 1.25(6) 2_676 ?
