#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306242.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_4306242
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                98.366(4)
_cell_angle_beta                 96.956(4)
_cell_angle_gamma                112.218(4)
_cell_formula_units_Z            2
_cell_length_a                   11.328(3)
_cell_length_b                   13.420(3)
_cell_length_c                   13.550(3)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.27
_cell_volume                     1851.4(8)
_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 0.994
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0863
_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            14243
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.213
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_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          0.1217
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                3249
_reflns_number_total             5324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_42.cif
_cod_data_source_block           c8an295
_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        1851.6(8)
_cod_database_code               4306242
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 0.0586(2) Uani 1 2 d S . .
O1 O 0.3786(3) 0.4749(2) 0.37374(19) 0.0667(8) Uani 1 1 d . . .
C1 C 0.2187(7) 0.4852(6) 0.2558(4) 0.0998(18) Uani 1 1 d . . .
F1 F 0.2955(15) 0.5413(10) 0.2028(9) 0.176(7) Uani 0.50 1 d P . .
F2 F 0.1516(15) 0.5201(17) 0.2420(12) 0.231(6) Uani 0.50 1 d P . .
F3 F 0.1813(11) 0.3839(8) 0.2104(7) 0.105(3) Uani 0.50 1 d P . .
F1A F 0.2881(17) 0.495(2) 0.1914(9) 0.229(10) Uani 0.50 1 d P . .
F2A F 0.1239(11) 0.5357(13) 0.2447(11) 0.139(4) Uani 0.50 1 d P . .
F3A F 0.1260(18) 0.3886(16) 0.2386(12) 0.244(10) Uani 0.50 1 d P . .
C2 C 0.2905(5) 0.5093(4) 0.3655(3) 0.0690(12) Uani 1 1 d . . .
C3 C 0.2522(5) 0.5641(4) 0.4415(3) 0.0881(15) Uani 1 1 d . . .
H3A H 0.1847 0.5857 0.4245 0.094(16) Uiso 1 1 calc R . .
C4 C 0.3117(4) 0.5871(4) 0.5410(3) 0.0695(12) Uani 1 1 d . . .
C5 C 0.2653(7) 0.6501(6) 0.6214(5) 0.0989(18) Uani 1 1 d . . .
F4 F 0.1918(12) 0.6941(11) 0.5857(8) 0.162(4) Uani 0.50 1 d P . .
F5 F 0.3742(9) 0.7476(10) 0.6759(7) 0.128(4) Uani 0.50 1 d P . .
F6 F 0.2257(11) 0.5982(9) 0.6865(9) 0.147(5) Uani 0.50 1 d P . .
F4A F 0.2753(16) 0.6274(15) 0.7083(8) 0.188(7) Uani 0.50 1 d P . .
F5A F 0.305(2) 0.7440(11) 0.6220(12) 0.220(9) Uani 0.50 1 d P . .
F6A F 0.1338(9) 0.6140(10) 0.5951(9) 0.150(4) Uani 0.50 1 d P . .
O2 O 0.4002(3) 0.5625(2) 0.57935(19) 0.0655(8) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 1.0000 0.0692(2) Uani 1 2 d S . .
O3 O 0.9659(3) 0.8602(2) 1.0445(2) 0.0710(8) Uani 1 1 d . . .
C6 C 0.9637(7) 0.6873(5) 1.0532(5) 0.0907(16) Uani 1 1 d . . .
F7 F 0.8482(16) 0.6613(11) 1.0772(12) 0.182(6) Uani 0.50 1 d P . .
F8 F 0.9637(14) 0.6063(7) 0.9883(7) 0.134(5) Uani 0.50 1 d P . .
F9 F 1.0415(16) 0.6987(13) 1.1441(12) 0.175(7) Uani 0.50 1 d P . .
F7A F 0.9905(15) 0.6973(11) 1.1453(6) 0.118(4) Uani 0.50 1 d P . .
F8A F 0.8404(14) 0.6426(11) 1.0252(10) 0.150(6) Uani 0.50 1 d P . .
F9A F 1.0110(16) 0.6155(12) 1.0213(11) 0.186(6) Uani 0.50 1 d P . .
C7 C 1.0153(5) 0.7947(4) 1.0155(3) 0.0682(12) Uani 1 1 d . . .
C8 C 1.1106(5) 0.8109(4) 0.9568(3) 0.0783(13) Uani 1 1 d . . .
H8A H 1.1365 0.7540 0.9379 0.085(14) Uiso 1 1 calc R . .
C9 C 1.1677(4) 0.9080(4) 0.9257(3) 0.0669(12) Uani 1 1 d . . .
C10 C 1.2806(6) 0.9207(6) 0.8681(5) 0.0930(17) Uani 1 1 d . . .
F10 F 1.2698(12) 0.9491(17) 0.8016(10) 0.212(6) Uani 0.50 1 d P . .
F11 F 1.3767(11) 1.0209(10) 0.8994(10) 0.155(5) Uani 0.50 1 d P . .
F12 F 1.3310(10) 0.8528(9) 0.8688(9) 0.136(3) Uani 0.50 1 d P . .
F10A F 1.2677(14) 0.8259(12) 0.8203(13) 0.235(8) Uani 0.50 1 d P . .
F11A F 1.2546(14) 0.9494(13) 0.7697(8) 0.148(4) Uani 0.50 1 d P . .
F12A F 1.3861(11) 0.9641(15) 0.9299(10) 0.175(7) Uani 0.50 1 d P . .
O4 O 1.1415(3) 0.9909(2) 0.9378(2) 0.0684(8) Uani 1 1 d . . .
O01 O 0.6007(3) 0.6839(2) 0.4837(2) 0.0704(8) Uani 1 1 d . . .
N1 N 0.7220(3) 0.7338(3) 0.4773(2) 0.0609(9) Uani 1 1 d . . .
C01 C 0.7633(4) 0.7484(4) 0.3781(3) 0.0683(12) Uani 1 1 d . . .
C02 C 0.6925(5) 0.6433(4) 0.2973(3) 0.0906(17) Uani 1 1 d . . .
H02A H 0.6016 0.6283 0.2829 0.079(14) Uiso 1 1 calc R . .
H02B H 0.7039 0.5832 0.3215 0.101(19) Uiso 1 1 calc R . .
H02C H 0.7273 0.6523 0.2364 0.070(12) Uiso 1 1 calc R . .
C03 C 0.7280(6) 0.8409(5) 0.3477(4) 0.0948(16) Uani 1 1 d . . .
H03A H 0.6353 0.8149 0.3291 0.106(18) Uiso 1 1 calc R . .
H03B H 0.7667 0.8631 0.2909 0.13(2) Uiso 1 1 calc R . .
H03C H 0.7599 0.9026 0.4040 0.111(18) Uiso 1 1 calc R . .
C04 C 0.9127(4) 0.7843(4) 0.4096(3) 0.0679(12) Uani 1 1 d . . .
C05 C 0.9541(6) 0.6890(4) 0.4041(4) 0.0921(16) Uani 1 1 d . . .
H05A H 1.0468 0.7169 0.4243 0.107(19) Uiso 1 1 calc R . .
H05B H 0.9281 0.6468 0.3357 0.13(2) Uiso 1 1 calc R . .
H05C H 0.9135 0.6429 0.4488 0.13(2) Uiso 1 1 calc R . .
C06 C 0.9966(5) 0.8716(4) 0.3595(4) 0.0897(16) Uani 1 1 d . . .
H06A H 1.0865 0.8876 0.3835 0.13(2) Uiso 1 1 calc R . .
H06B H 0.9814 0.9372 0.3761 0.081(14) Uiso 1 1 calc R . .
H06C H 0.9753 0.8454 0.2871 0.100(16) Uiso 1 1 calc R . .
N2 N 0.9317(3) 0.8314(3) 0.5205(2) 0.0649(10) Uani 1 1 d . . .
O02 O 1.0434(3) 0.8873(3) 0.5754(2) 0.0857(10) Uani 1 1 d . . .
C07 C 0.8193(4) 0.7934(3) 0.5561(3) 0.0551(10) Uani 1 1 d . . .
C08 C 0.8073(4) 0.8162(3) 0.6612(3) 0.0577(11) Uani 1 1 d . B .
C09 C 0.9044(4) 0.8819(4) 0.7452(3) 0.0660(12) Uani 1 1 d . . .
H09A H 0.9918 0.9173 0.7424 0.071(13) Uiso 1 1 calc R . .
N4 N 0.7272(4) 0.8239(3) 0.8000(3) 0.0760(11) Uani 1 1 d . B .
N3 N 0.8562(3) 0.8873(3) 0.8299(2) 0.0685(10) Uani 1 1 d . . .
C041 C 0.6426(5) 0.8067(5) 0.8752(4) 0.104(2) Uani 1 1 d D . .
H04A H 0.5669 0.8191 0.8491 0.125 Uiso 1 1 calc R A 1
H04B H 0.6887 0.8625 0.9364 0.125 Uiso 1 1 calc R A 1
C042 C 0.5954(12) 0.6947(10) 0.9050(11) 0.150(7) Uani 0.50 1 d PD B 1
H04C H 0.6686 0.6803 0.9335 0.180 Uiso 0.50 1 calc PR B 1
H04D H 0.5452 0.6368 0.8461 0.180 Uiso 0.50 1 calc PR B 1
C043 C 0.5106(13) 0.6988(14) 0.9843(9) 0.138(7) Uani 0.50 1 d PD B 1
H04E H 0.5596 0.7084 1.0514 0.165 Uiso 0.50 1 calc PR B 1
H04F H 0.4881 0.7616 0.9835 0.165 Uiso 0.50 1 calc PR B 1
C044 C 0.3889(19) 0.5960(15) 0.9638(14) 0.259(14) Uani 0.50 1 d PD B 1
H04G H 0.3509 0.5913 1.0235 0.389 Uiso 0.50 1 calc PR B 1
H04H H 0.4093 0.5332 0.9464 0.389 Uiso 0.50 1 calc PR B 1
H04I H 0.3285 0.5976 0.9085 0.389 Uiso 0.50 1 calc PR B 1
C04C C 0.5659(12) 0.7014(11) 0.8717(9) 0.086(4) Uani 0.50 1 d P B 2
H04C H 0.6231 0.6640 0.8837 0.103 Uiso 0.50 1 calc PR B 2
H04D H 0.5189 0.6707 0.8022 0.103 Uiso 0.50 1 calc PR B 2
C04B C 0.4639(11) 0.6657(17) 0.9411(9) 0.125(6) Uani 0.50 1 d PD B 2
H04P H 0.4070 0.7042 0.9348 0.151 Uiso 0.50 1 calc PR B 2
H04O H 0.4112 0.5873 0.9202 0.151 Uiso 0.50 1 calc PR B 2
C04A C 0.532(2) 0.692(2) 1.0487(10) 0.257(14) Uani 0.50 1 d PD B 2
H04U H 0.4728 0.6928 1.0932 0.385 Uiso 0.50 1 calc PR B 2
H04I H 0.6034 0.7630 1.0626 0.385 Uiso 0.50 1 calc PR B 2
H04V H 0.5650 0.6373 1.0596 0.385 Uiso 0.50 1 calc PR B 2
C010 C 0.6947(4) 0.7800(4) 0.7012(3) 0.0702(13) Uani 1 1 d . . .
H01A H 0.6118 0.7335 0.6654 0.046(10) Uiso 1 1 calc R B .
C1S C 0.6529(19) 1.102(2) 0.7722(15) 0.394(16) Uani 1 1 d . . .
H1SA H 0.6541 1.1536 0.8296 0.590 Uiso 1 1 calc R . .
H1SB H 0.7328 1.0918 0.7810 0.590 Uiso 1 1 calc R . .
H1SC H 0.5813 1.0326 0.7667 0.590 Uiso 1 1 calc R . .
C2S C 0.639(2) 1.142(2) 0.682(4) 0.68(4) Uani 1 1 d . . .
H2SA H 0.7219 1.1788 0.6632 0.815 Uiso 1 1 calc R . .
H2SB H 0.5955 1.1923 0.6895 0.815 Uiso 1 1 calc R . .
C3S C 0.573(3) 1.058(2) 0.623(5) 0.95(6) Uani 1 1 d . . .
H3SA H 0.6369 1.0270 0.6273 1.136 Uiso 1 1 calc R . .
H3SB H 0.5183 1.0259 0.6700 1.136 Uiso 1 1 calc R . .
C4S C 0.494(7) 0.985(3) 0.538(7) 1.03(8) Uani 1 1 d . . .
H4SA H 0.4043 0.9661 0.5460 1.240 Uiso 1 1 calc R . .
H4SB H 0.5093 0.9184 0.5340 1.240 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 180.00(15) 2_666 . ?
O1 Cu1 O2 88.98(11) 2_666 . ?
O1 Cu1 O2 91.02(12) . . ?
O1 Cu1 O2 91.02(12) 2_666 2_666 ?
O1 Cu1 O2 88.98(11) . 2_666 ?
O2 Cu1 O2 179.998(1) . 2_666 ?
O1 Cu1 O01 87.39(11) 2_666 2_666 ?
O1 Cu1 O01 92.61(11) . 2_666 ?
O2 Cu1 O01 98.66(11) . 2_666 ?
O2 Cu1 O01 81.34(11) 2_666 2_666 ?
O1 Cu1 O01 92.61(11) 2_666 . ?
O1 Cu1 O01 87.39(11) . . ?
O2 Cu1 O01 81.34(11) . . ?
O2 Cu1 O01 98.65(11) 2_666 . ?
O01 Cu1 O01 180.0 2_666 . ?
C2 O1 Cu1 125.0(3) . . ?
F2 C1 F1A 111.6(15) . . ?
F2 C1 F3A 90.8(15) . . ?
F1A C1 F3A 112.3(14) . . ?
F2 C1 F3 115.3(12) . . ?
F1A C1 F3 78.9(12) . . ?
F3A C1 F3 35.7(11) . . ?
F2 C1 F1 93.8(15) . . ?
F1A C1 F1 27.0(14) . . ?
F3A C1 F1 135.1(12) . . ?
F3 C1 F1 105.0(10) . . ?
F2 C1 F2A 4.4(14) . . ?
F1A C1 F2A 115.6(12) . . ?
F3A C1 F2A 90.9(12) . . ?
F3 C1 F2A 117.4(9) . . ?
F1 C1 F2A 96.8(11) . . ?
F2 C1 C2 117.3(10) . . ?
F1A C1 C2 114.9(9) . . ?
F3A C1 C2 107.3(9) . . ?
F3 C1 C2 112.9(7) . . ?
F1 C1 C2 109.9(7) . . ?
F2A C1 C2 113.1(8) . . ?
C1 F2 F3A 50.5(11) . . ?
F3A F3 C1 72.1(18) . . ?
F3A F3 F1A 118(2) . . ?
C1 F3 F1A 48.9(7) . . ?
C1 F1A F3 52.1(10) . . ?
F3 F3A C1 72.2(19) . . ?
F3 F3A F2 101(2) . . ?
C1 F3A F2 38.7(8) . . ?
O1 C2 C3 128.3(4) . . ?
O1 C2 C1 113.2(5) . . ?
C3 C2 C1 118.5(5) . . ?
O1 C2 Cu1 34.06(18) . . ?
C3 C2 Cu1 94.4(3) . . ?
C1 C2 Cu1 147.0(4) . . ?
C4 C3 C2 121.2(5) . . ?
O2 C4 C3 129.2(4) . . ?
O2 C4 C5 112.5(4) . . ?
C3 C4 C5 118.4(5) . . ?
O2 C4 Cu1 34.71(18) . . ?
C3 C4 Cu1 94.8(3) . . ?
C5 C4 Cu1 146.5(4) . . ?
F5A C5 F6 131.6(10) . . ?
F5A C5 F4 58.5(11) . . ?
F6 C5 F4 114.4(10) . . ?
F5A C5 F4A 114.4(12) . . ?
F6 C5 F4A 26.1(10) . . ?
F4 C5 F4A 126.7(10) . . ?
F5A C5 F6A 104.7(13) . . ?
F6 C5 F6A 76.8(9) . . ?
F4 C5 F6A 47.3(7) . . ?
F4A C5 F6A 100.3(11) . . ?
F5A C5 F5 43.1(12) . . ?
F6 C5 F5 104.9(9) . . ?
F4 C5 F5 99.5(10) . . ?
F4A C5 F5 79.9(9) . . ?
F6A C5 F5 138.6(8) . . ?
F5A C5 C4 112.4(9) . . ?
F6 C5 C4 112.7(8) . . ?
F4 C5 C4 115.1(7) . . ?
F4A C5 C4 115.3(9) . . ?
F6A C5 C4 108.2(6) . . ?
F5 C5 C4 108.8(6) . . ?
F6A F4 C5 70.6(10) . . ?
F6A F4 F5A 124.9(17) . . ?
C5 F4 F5A 56.0(9) . . ?
F5A F5 C5 53.8(10) . . ?
C5 F6 F6A 55.4(7) . . ?
F5 F5A C5 83.1(18) . . ?
F5 F5A F4 143(2) . . ?
C5 F5A F4 65.5(10) . . ?
F4 F6A C5 62.1(9) . . ?
F4 F6A F6 101.9(11) . . ?
C5 F6A F6 47.8(6) . . ?
C4 O2 Cu1 124.2(3) . . ?
O4 Cu2 O4 180.00(19) 2_777 . ?
O4 Cu2 O3 92.33(12) 2_777 2_777 ?
O4 Cu2 O3 87.67(12) . 2_777 ?
O4 Cu2 O3 87.67(12) 2_777 . ?
O4 Cu2 O3 92.33(12) . . ?
O3 Cu2 O3 179.999(1) 2_777 . ?
O4 Cu2 N3 94.81(12) 2_777 . ?
O4 Cu2 N3 85.19(12) . . ?
O3 Cu2 N3 92.45(12) 2_777 . ?
O3 Cu2 N3 87.55(12) . . ?
O4 Cu2 N3 85.19(12) 2_777 2_777 ?
O4 Cu2 N3 94.81(12) . 2_777 ?
O3 Cu2 N3 87.55(12) 2_777 2_777 ?
O3 Cu2 N3 92.45(12) . 2_777 ?
N3 Cu2 N3 180.00(10) . 2_777 ?
C7 O3 Cu2 124.0(3) . . ?
F7A C6 F8 123.4(10) . . ?
F7A C6 F7 78.8(10) . . ?
F8 C6 F7 109.8(10) . . ?
F7A C6 F8A 108.5(11) . . ?
F8 C6 F8A 85.6(10) . . ?
F7 C6 F8A 31.1(10) . . ?
F7A C6 F9A 100.9(11) . . ?
F8 C6 F9A 27.2(10) . . ?
F7 C6 F9A 124.4(11) . . ?
F8A C6 F9A 108.5(12) . . ?
F7A C6 F9 24.6(13) . . ?
F8 C6 F9 109.0(10) . . ?
F7 C6 F9 102.7(11) . . ?
F8A C6 F9 130.6(11) . . ?
F9A C6 F9 82.7(11) . . ?
F7A C6 C7 114.8(7) . . ?
F8 C6 C7 111.1(7) . . ?
F7 C6 C7 114.7(8) . . ?
F8A C6 C7 108.5(8) . . ?
F9A C6 C7 115.1(8) . . ?
F9 C6 C7 109.1(8) . . ?
F8A F7 C6 71(2) . . ?
F8A F7 F7A 117(3) . . ?
C6 F7 F7A 48.0(8) . . ?
F7A F9 C6 62(2) . . ?
F9 F7A C6 93(2) . . ?
F9 F7A F7 144(2) . . ?
C6 F7A F7 53.1(8) . . ?
F7 F8A C6 78(2) . . ?
O3 C7 C8 127.4(5) . . ?
O3 C7 C6 113.8(4) . . ?
C8 C7 C6 118.7(5) . . ?
O3 C7 Cu2 34.8(2) . . ?
C8 C7 Cu2 92.9(3) . . ?
C6 C7 Cu2 148.3(4) . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 Cu2 60.7(3) . . ?
C7 C8 Cu2 61.8(3) . . ?
O4 C9 C8 128.7(4) . . ?
O4 C9 C10 113.4(5) . . ?
C8 C9 C10 117.9(5) . . ?
O4 C9 Cu2 34.35(19) . . ?
C8 C9 Cu2 94.4(3) . . ?
C10 C9 Cu2 147.6(4) . . ?
F10 C10 F12 118.0(12) . . ?
F10 C10 F12A 120.2(12) . . ?
F12 C10 F12A 71.3(9) . . ?
F10 C10 F11 82.6(12) . . ?
F12 C10 F11 107.1(9) . . ?
F12A C10 F11 43.0(9) . . ?
F10 C10 F10A 93.3(13) . . ?
F12 C10 F10A 38.5(9) . . ?
F12A C10 F10A 109.3(13) . . ?
F11 C10 F10A 136.4(9) . . ?
F10 C10 F11A 6.0(14) . . ?
F12 C10 F11A 116.0(10) . . ?
F12A C10 F11A 125.6(11) . . ?
F11 C10 F11A 88.5(9) . . ?
F10A C10 F11A 88.8(12) . . ?
F10 C10 C9 113.1(9) . . ?
F12 C10 C9 118.5(7) . . ?
F12A C10 C9 109.5(8) . . ?
F11 C10 C9 111.3(7) . . ?
F10A C10 C9 110.1(8) . . ?
F11A C10 C9 111.2(8) . . ?
C10 F10 F11 56.8(8) . . ?
F12A F11 C10 63.5(12) . . ?
F12A F11 F10 100.1(17) . . ?
C10 F11 F10 40.6(8) . . ?
F10A F12 C10 73.4(14) . . ?
F10A F12 F12A 127.1(18) . . ?
C10 F12 F12A 54.4(6) . . ?
F12 F10A C10 68.1(12) . . ?
F11 F12A C10 73.4(12) . . ?
F11 F12A F12 118.0(17) . . ?
C10 F12A F12 54.3(8) . . ?
C9 O4 Cu2 124.3(3) . . ?
N1 O01 Cu1 125.3(2) . . ?
O01 N1 C07 125.1(3) . . ?
O01 N1 C01 122.1(3) . . ?
C07 N1 C01 111.8(3) . . ?
N1 C01 C02 111.1(4) . . ?
N1 C01 C03 106.0(4) . . ?
C02 C01 C03 109.9(4) . . ?
N1 C01 C04 100.8(3) . . ?
C02 C01 C04 115.7(4) . . ?
C03 C01 C04 112.6(4) . . ?
N2 C04 C06 109.2(4) . . ?
N2 C04 C05 106.0(4) . . ?
C06 C04 C05 110.9(4) . . ?
N2 C04 C01 99.9(3) . . ?
C06 C04 C01 115.9(4) . . ?
C05 C04 C01 113.8(4) . . ?
O02 N2 C07 124.9(3) . . ?
O02 N2 C04 122.4(3) . . ?
C07 N2 C04 112.0(3) . . ?
N1 C07 N2 108.4(3) . . ?
N1 C07 C08 126.1(4) . . ?
N2 C07 C08 125.4(3) . . ?
C09 C08 C010 104.1(4) . . ?
C09 C08 C07 128.3(4) . . ?
C010 C08 C07 127.6(4) . . ?
N3 C09 C08 111.5(4) . . ?
C010 N4 N3 112.3(3) . . ?
C010 N4 C041 127.6(4) . . ?
N3 N4 C041 120.0(3) . . ?
C09 N3 N4 104.7(3) . . ?
C09 N3 Cu2 121.7(3) . . ?
N4 N3 Cu2 133.6(2) . . ?
C04C C041 N4 115.1(7) . . ?
C04C C041 C042 21.6(8) . . ?
N4 C041 C042 117.5(6) . . ?
C041 C042 C043 106.9(10) . . ?
C044 C043 C042 111.5(12) . . ?
C041 C04C C04B 123.3(13) . . ?
C04A C04B C04C 109.4(13) . . ?
N4 C010 C08 107.4(4) . . ?
C1S C2S C3S 100(4) . . ?
C4S C3S C2S 162(8) . . ?
C3S C4S C4S 116(6) . 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 1.961(3) 2_666 ?
Cu1 O1 1.961(3) . ?
Cu1 O2 1.972(3) . ?
Cu1 O2 1.972(3) 2_666 ?
Cu1 O01 2.352(3) 2_666 ?
Cu1 O01 2.352(3) . ?
O1 C2 1.249(5) . ?
C1 F2 1.045(17) . ?
C1 F1A 1.232(15) . ?
C1 F3A 1.289(18) . ?
C1 F3 1.289(12) . ?
C1 F1 1.286(14) . ?
C1 F2A 1.476(14) . ?
C1 C2 1.531(7) . ?
F2 F3A 1.67(3) . ?
F3 F3A 0.79(2) . ?
F3 F1A 1.60(2) . ?
C2 C3 1.385(6) . ?
C3 C4 1.367(6) . ?
C4 O2 1.248(5) . ?
C4 C5 1.545(7) . ?
C5 F5A 1.165(14) . ?
C5 F6 1.226(12) . ?
C5 F4 1.278(12) . ?
C5 F4A 1.261(14) . ?
C5 F6A 1.363(11) . ?
C5 F5 1.434(12) . ?
F4 F6A 1.062(15) . ?
F4 F5A 1.20(2) . ?
F5 F5A 0.99(2) . ?
F6 F6A 1.611(16) . ?
Cu2 O4 1.935(3) 2_777 ?
Cu2 O4 1.935(3) . ?
Cu2 O3 1.967(3) 2_777 ?
Cu2 O3 1.967(3) . ?
Cu2 N3 2.543(3) . ?
Cu2 N3 2.543(3) 2_777 ?
O3 C7 1.251(5) . ?
C6 F7A 1.223(11) . ?
C6 F8 1.295(12) . ?
C6 F7 1.316(17) . ?
C6 F8A 1.275(14) . ?
C6 F9A 1.314(14) . ?
C6 F9 1.377(15) . ?
C6 C7 1.527(7) . ?
F7 F8A 0.70(2) . ?
F7 F7A 1.61(2) . ?
F9 F7A 0.57(3) . ?
C7 C8 1.388(6) . ?
C8 C9 1.372(6) . ?
C9 O4 1.249(5) . ?
C9 C10 1.545(7) . ?
C10 F10 1.039(15) . ?
C10 F12 1.246(11) . ?
C10 F12A 1.248(13) . ?
C10 F11 1.337(13) . ?
C10 F10A 1.287(13) . ?
C10 F11A 1.467(13) . ?
F10 F11 1.583(18) . ?
F11 F12A 0.952(19) . ?
F12 F10A 0.835(19) . ?
F12 F12A 1.454(18) . ?
O01 N1 1.302(4) . ?
N1 C07 1.340(5) . ?
N1 C01 1.491(5) . ?
C01 C02 1.521(6) . ?
C01 C03 1.536(6) . ?
C01 C04 1.557(6) . ?
C04 N2 1.498(5) . ?
C04 C06 1.511(6) . ?
C04 C05 1.515(6) . ?
N2 O02 1.269(4) . ?
N2 C07 1.357(5) . ?
C07 C08 1.447(5) . ?
C08 C09 1.398(5) . ?
C08 C010 1.390(5) . ?
C09 N3 1.333(5) . ?
N4 C010 1.327(5) . ?
N4 N3 1.356(4) . ?
N4 C041 1.465(5) . ?
C041 C04C 1.340(13) . ?
C041 C042 1.527(9) . ?
C042 C043 1.533(10) . ?
C043 C044 1.496(10) . ?
C04C C04B 1.557(17) . ?
C04B C04A 1.491(9) . ?
C1S C2S 1.42(4) . ?
C2S C3S 1.19(6) . ?
C3S C4S 1.36(11) . ?
C4S C4S 1.17(14) 2_676 ?
