#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306223.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_4306223
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            'C27.5 H33 Cu F12 N4 O6'
_chemical_formula_weight         807.12
_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)) heptane 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                98.744(6)
_cell_angle_beta                 112.719(5)
_cell_angle_gamma                96.281(6)
_cell_formula_units_Z            2
_cell_length_a                   10.824(4)
_cell_length_b                   13.310(4)
_cell_length_c                   13.347(4)
_cell_measurement_reflns_used    5104
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.55
_cell_volume                     1723.0(10)
_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      155(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7292
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         4870
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.451
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+1.6652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                4388
_reflns_number_total             4870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_23.cif
_cod_data_source_block           hept155
_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        1722.9(10)
_cod_original_formula_sum        'C27.50 H33 Cu F12 N4 O6'
_cod_database_code               4306223
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 0.02831(17) Uani 1 2 d S . .
O1 O 0.3660(2) 0.37435(16) 0.47131(17) 0.0376(5) Uani 1 1 d . . .
C1 C 0.2004(4) 0.2562(3) 0.4825(3) 0.0455(9) Uani 1 1 d . . .
F1 F 0.1054(3) 0.24662(18) 0.5203(3) 0.0826(9) Uani 1 1 d . . .
F2 F 0.1465(14) 0.2108(11) 0.3670(15) 0.053(2) Uani 0.50 1 d P . .
F3 F 0.277(2) 0.2044(16) 0.5273(17) 0.107(7) Uani 0.50 1 d P . .
F2A F 0.145(2) 0.2182(14) 0.3881(17) 0.102(7) Uani 0.50 1 d P . .
F3A F 0.299(2) 0.1937(13) 0.5344(11) 0.061(3) Uani 0.50 1 d P . .
C2 C 0.2743(3) 0.3670(2) 0.5059(3) 0.0355(7) Uani 1 1 d . . .
C3 C 0.2345(4) 0.4443(3) 0.5595(3) 0.0443(9) Uani 1 1 d . . .
H3A H 0.179(4) 0.431(3) 0.574(3) 0.045(12) Uiso 1 1 d . . .
C4 C 0.2939(3) 0.5472(2) 0.5833(3) 0.0380(8) Uani 1 1 d . . .
C5 C 0.2453(5) 0.6265(3) 0.6467(4) 0.0580(10) Uani 1 1 d . . .
F4 F 0.2148(16) 0.7009(11) 0.5950(13) 0.096(5) Uani 0.50 1 d P . .
F5 F 0.1594(13) 0.5930(9) 0.6785(12) 0.102(5) Uani 0.50 1 d P . .
F6 F 0.3567(10) 0.6772(9) 0.7424(9) 0.096(4) Uani 0.50 1 d P . .
F4A F 0.2966(18) 0.6308(12) 0.7485(8) 0.142(6) Uani 0.50 1 d P . .
F5A F 0.1051(12) 0.5977(11) 0.6160(11) 0.098(4) Uani 0.50 1 d P . .
F6A F 0.2477(17) 0.7138(10) 0.6204(16) 0.114(7) Uani 0.50 1 d P . .
O2 O 0.3866(2) 0.58494(17) 0.55938(18) 0.0401(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.03260(18) Uani 1 2 d S . .
O3 O 0.0271(2) -0.04555(15) 0.13995(17) 0.0361(5) Uani 1 1 d . . .
C6 C 0.0191(5) -0.0500(3) 0.3111(3) 0.0541(10) Uani 1 1 d . . .
F7 F -0.0065(3) 0.0044(2) 0.38748(19) 0.0842(9) Uani 1 1 d . . .
F8 F -0.0274(5) -0.14599(19) 0.2992(2) 0.1197(14) Uani 1 1 d . . .
F9 F 0.1535(4) -0.0418(4) 0.3550(3) 0.1233(14) Uani 1 1 d . . .
C7 C -0.0310(3) -0.0159(2) 0.2006(3) 0.0369(7) Uani 1 1 d . . .
C8 C -0.1346(4) 0.0412(3) 0.1774(3) 0.0431(9) Uani 1 1 d . . .
H8A H -0.162(4) 0.051(3) 0.220(3) 0.042(11) Uiso 1 1 d . . .
C9 C -0.1905(3) 0.0728(2) 0.0787(3) 0.0338(7) Uani 1 1 d . . .
C10 C -0.3092(4) 0.1306(3) 0.0564(3) 0.0451(9) Uani 1 1 d . . .
F10 F -0.409(2) 0.093(2) -0.0456(18) 0.088(6) Uani 0.50 1 d P . .
F11 F -0.268(4) 0.229(3) 0.063(3) 0.079(8) Uani 0.50 1 d P . .
F12 F -0.370(2) 0.1303(13) 0.122(2) 0.065(4) Uani 0.50 1 d P . .
F10A F -0.344(2) 0.1388(13) 0.143(2) 0.078(6) Uani 0.50 1 d P . .
F11A F -0.414(2) 0.0792(19) -0.0301(18) 0.093(7) Uani 0.50 1 d P . .
F12A F -0.279(4) 0.221(2) 0.040(3) 0.068(6) Uani 0.50 1 d P . .
O4 O -0.1544(2) 0.06125(15) -0.00091(17) 0.0339(5) Uani 1 1 d . . .
O01 O 0.4101(2) 0.51851(17) 0.3256(2) 0.0429(6) Uani 1 1 d . . .
N1 N 0.2833(3) 0.52662(19) 0.2728(2) 0.0378(6) Uani 1 1 d . . .
C01 C 0.2420(4) 0.6283(2) 0.2544(3) 0.0403(8) Uani 1 1 d . . .
C011 C 0.3142(4) 0.7111(2) 0.3604(3) 0.0486(9) Uani 1 1 d . . .
H01A H 0.4106 0.7222 0.3802 0.071(13) Uiso 1 1 calc R . .
H01B H 0.2961 0.6891 0.4194 0.065(12) Uiso 1 1 calc R . .
H01C H 0.2816 0.7744 0.3487 0.048(10) Uiso 1 1 calc R . .
C012 C 0.2841(6) 0.6563(3) 0.1640(4) 0.0558(10) Uani 1 1 d . . .
H01D H 0.371(4) 0.659(3) 0.188(3) 0.039(10) Uiso 1 1 d . . .
H01E H 0.265(4) 0.729(4) 0.151(3) 0.072(13) Uiso 1 1 d . . .
H01F H 0.245(4) 0.609(3) 0.100(3) 0.043(10) Uiso 1 1 d . . .
C02 C 0.0856(4) 0.5978(2) 0.2143(3) 0.0386(8) Uani 1 1 d . . .
C021 C 0.0387(4) 0.6060(3) 0.3086(3) 0.0453(9) Uani 1 1 d . . .
H02A H -0.059(4) 0.574(3) 0.272(3) 0.050(10) Uiso 1 1 d . . .
H02B H 0.046(4) 0.670(3) 0.339(3) 0.044(10) Uiso 1 1 d . . .
H02C H 0.095(4) 0.569(3) 0.372(3) 0.045(9) Uiso 1 1 d . . .
C022 C 0.0015(5) 0.6496(3) 0.1243(3) 0.0503(9) Uani 1 1 d . . .
H02D H -0.090(5) 0.625(3) 0.103(3) 0.064(13) Uiso 1 1 d . . .
H02E H 0.019(3) 0.633(3) 0.062(3) 0.039(9) Uiso 1 1 d . . .
H02F H 0.027(4) 0.726(3) 0.151(3) 0.054(10) Uiso 1 1 d . . .
N2 N 0.0648(3) 0.4846(2) 0.1682(2) 0.0362(6) Uani 1 1 d . . .
O02 O -0.0531(2) 0.43071(18) 0.1075(2) 0.0461(6) Uani 1 1 d . . .
C03 C 0.1811(3) 0.4471(2) 0.2102(3) 0.0351(7) Uani 1 1 d . . .
C04 C 0.1931(3) 0.3407(2) 0.1891(3) 0.0331(7) Uani 1 1 d . . .
C05 C 0.0909(3) 0.2551(2) 0.1223(3) 0.0332(7) Uani 1 1 d . . .
H05A H 0.003(4) 0.254(2) 0.083(3) 0.034(9) Uiso 1 1 d . . .
N3 N 0.1403(3) 0.16870(19) 0.1203(2) 0.0344(6) Uani 1 1 d . . .
N4 N 0.2763(3) 0.19835(19) 0.1880(2) 0.0368(6) Uani 1 1 d . . .
C041 C 0.3658(4) 0.1223(3) 0.2104(3) 0.0479(9) Uani 1 1 d . . .
H04A H 0.3138 0.0548 0.1667 0.113(19) Uiso 1 1 calc R . .
H04B H 0.4378 0.1396 0.1864 0.108(19) Uiso 1 1 calc R . .
C042 C 0.4265(7) 0.1164(5) 0.3259(5) 0.117(2) Uani 1 1 d D . .
H04C H 0.3613 0.1238 0.3588 0.140 Uiso 1 1 calc R . .
H04D H 0.5052 0.1714 0.3665 0.140 Uiso 1 1 calc R . .
C043 C 0.4802(9) -0.0157(10) 0.3329(8) 0.169(4) Uani 1 1 d . . .
H04E H 0.4758 -0.0454 0.3937 0.203 Uiso 1 1 calc R . .
H04F H 0.4430 -0.0658 0.2629 0.203 Uiso 1 1 calc R . .
C044 C 0.5915(11) 0.0428(6) 0.3543(7) 0.176(5) Uani 1 1 d D . .
H04G H 0.6652 0.0060 0.3803 0.264 Uiso 1 1 calc R . .
H04H H 0.6052 0.1024 0.4105 0.264 Uiso 1 1 calc R . .
H04I H 0.5884 0.0645 0.2881 0.264 Uiso 1 1 calc R . .
C06 C 0.3103(4) 0.2994(2) 0.2292(3) 0.0383(8) Uani 1 1 d . . .
H06A H 0.398(4) 0.328(2) 0.276(3) 0.034(9) Uiso 1 1 d . . .
C1A C -0.363(2) 0.7312(17) 0.127(2) 0.158(9) Uani 0.50 1 d PD . .
C2A C -0.384(4) 0.677(3) 0.007(3) 0.53(7) Uani 0.50 1 d PD . .
C3A C -0.452(3) 0.5703(18) 0.012(3) 0.28(3) Uani 0.50 1 d PD . .
C4A C -0.513(3) 0.455(3) -0.004(2) 0.80(12) Uani 0.50 1 d PD . .
C5A C -0.617(3) 0.388(4) -0.118(2) 0.46(6) Uani 0.50 1 d PD . .
C6A C -0.560(3) 0.3445(19) -0.013(2) 0.61(9) Uani 0.50 1 d PD . .
C7A C -0.659(2) 0.2396(12) -0.049(2) 0.111(6) Uani 0.50 1 d PD . .
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 89.00(9) . . ?
O1 Cu1 O2 91.00(9) 2_666 . ?
O1 Cu1 O2 91.00(9) . 2_666 ?
O1 Cu1 O2 89.00(9) 2_666 2_666 ?
O2 Cu1 O2 180.00(11) . 2_666 ?
O1 Cu1 O01 86.42(8) . 2_666 ?
O1 Cu1 O01 93.58(8) 2_666 2_666 ?
O2 Cu1 O01 81.72(8) . 2_666 ?
O2 Cu1 O01 98.28(8) 2_666 2_666 ?
O1 Cu1 O01 93.59(8) . . ?
O1 Cu1 O01 86.42(8) 2_666 . ?
O2 Cu1 O01 98.28(8) . . ?
O2 Cu1 O01 81.72(8) 2_666 . ?
O01 Cu1 O01 180.0 2_666 . ?
C2 O1 Cu1 126.2(2) . . ?
F2A C1 F3 108.8(14) . . ?
F2A C1 F1 104.9(11) . . ?
F3 C1 F1 104.4(11) . . ?
F2A C1 F2 5.7(16) . . ?
F3 C1 F2 105.8(12) . . ?
F1 C1 F2 110.6(7) . . ?
F2A C1 F3A 107.5(12) . . ?
F3 C1 F3A 3.3(15) . . ?
F1 C1 F3A 107.7(6) . . ?
F2 C1 F3A 104.3(8) . . ?
F2A C1 C2 113.5(10) . . ?
F3 C1 C2 110.6(11) . . ?
F1 C1 C2 114.1(3) . . ?
F2 C1 C2 110.9(7) . . ?
F3A C1 C2 108.8(8) . . ?
O1 C2 C3 128.2(3) . . ?
O1 C2 C1 113.1(3) . . ?
C3 C2 C1 118.7(3) . . ?
C2 C3 C4 123.1(4) . . ?
O2 C4 C3 127.4(3) . . ?
O2 C4 C5 113.8(3) . . ?
C3 C4 C5 118.9(3) . . ?
F5 C5 F4A 68.8(9) . . ?
F5 C5 F6A 121.0(10) . . ?
F4A C5 F6A 114.1(11) . . ?
F5 C5 F4 114.0(10) . . ?
F4A C5 F4 128.5(10) . . ?
F6A C5 F4 17.2(14) . . ?
F5 C5 F6 105.2(9) . . ?
F4A C5 F6 38.8(9) . . ?
F6A C5 F6 84.3(10) . . ?
F4 C5 F6 101.5(9) . . ?
F5 C5 F5A 36.1(8) . . ?
F4A C5 F5A 104.0(10) . . ?
F6A C5 F5A 99.6(10) . . ?
F4 C5 F5A 86.2(10) . . ?
F6 C5 F5A 136.0(7) . . ?
F5 C5 C4 116.6(6) . . ?
F4A C5 C4 112.6(6) . . ?
F6A C5 C4 115.0(9) . . ?
F4 C5 C4 110.4(8) . . ?
F6 C5 C4 107.6(6) . . ?
F5A C5 C4 110.0(7) . . ?
F5A F5 C5 83.1(16) . . ?
F5A F5 F4A 137(2) . . ?
C5 F5 F4A 56.0(7) . . ?
F4A F6 C5 62.0(10) . . ?
F4A F6 F6A 98.9(14) . . ?
C5 F6 F6A 45.0(6) . . ?
F6 F4A C5 79.2(15) . . ?
F6 F4A F5 130.1(18) . . ?
C5 F4A F5 55.2(6) . . ?
F5 F5A C5 60.8(13) . . ?
C5 F6A F6 50.7(7) . . ?
C4 O2 Cu1 124.4(2) . . ?
O4 Cu2 O4 180.0 2 . ?
O4 Cu2 O3 92.55(9) 2 2 ?
O4 Cu2 O3 87.45(9) . 2 ?
O4 Cu2 O3 87.45(9) 2 . ?
O4 Cu2 O3 92.55(9) . . ?
O3 Cu2 O3 180.0 2 . ?
O4 Cu2 N3 94.74(9) 2 . ?
O4 Cu2 N3 85.27(9) . . ?
O3 Cu2 N3 94.02(9) 2 . ?
O3 Cu2 N3 85.98(9) . . ?
O4 Cu2 N3 85.26(9) 2 2 ?
O4 Cu2 N3 94.74(9) . 2 ?
O3 Cu2 N3 85.98(9) 2 2 ?
O3 Cu2 N3 94.02(9) . 2 ?
N3 Cu2 N3 180.0 . 2 ?
O4 Cu2 C9 158.56(9) 2 . ?
O4 Cu2 C9 21.44(9) . . ?
O3 Cu2 C9 108.60(9) 2 . ?
O3 Cu2 C9 71.40(9) . . ?
N3 Cu2 C9 80.70(8) . . ?
N3 Cu2 C9 99.30(8) 2 . ?
O4 Cu2 C9 21.44(9) 2 2 ?
O4 Cu2 C9 158.56(9) . 2 ?
O3 Cu2 C9 71.40(9) 2 2 ?
O3 Cu2 C9 108.60(9) . 2 ?
N3 Cu2 C9 99.30(8) . 2 ?
N3 Cu2 C9 80.70(8) 2 2 ?
C9 Cu2 C9 180.0 . 2 ?
O4 Cu2 C7 108.34(9) 2 . ?
O4 Cu2 C7 71.66(9) . . ?
O3 Cu2 C7 158.64(9) 2 . ?
O3 Cu2 C7 21.36(9) . . ?
N3 Cu2 C7 80.23(9) . . ?
N3 Cu2 C7 99.77(9) 2 . ?
C9 Cu2 C7 50.31(9) . . ?
C9 Cu2 C7 129.69(9) 2 . ?
O4 Cu2 C7 71.66(9) 2 2 ?
O4 Cu2 C7 108.35(9) . 2 ?
O3 Cu2 C7 21.36(9) 2 2 ?
O3 Cu2 C7 158.64(9) . 2 ?
N3 Cu2 C7 99.76(9) . 2 ?
N3 Cu2 C7 80.23(9) 2 2 ?
C9 Cu2 C7 129.70(9) . 2 ?
C9 Cu2 C7 50.31(9) 2 2 ?
C7 Cu2 C7 180.0 . 2 ?
O4 Cu2 C8 133.52(9) 2 . ?
O4 Cu2 C8 46.48(9) . . ?
O3 Cu2 C8 133.41(9) 2 . ?
O3 Cu2 C8 46.59(9) . . ?
N3 Cu2 C8 78.12(9) . . ?
N3 Cu2 C8 101.88(9) 2 . ?
C9 Cu2 C8 25.05(10) . . ?
C9 Cu2 C8 154.95(10) 2 . ?
C7 Cu2 C8 25.32(10) . . ?
C7 Cu2 C8 154.68(10) 2 . ?
O4 Cu2 C8 46.48(9) 2 2 ?
O4 Cu2 C8 133.52(9) . 2 ?
O3 Cu2 C8 46.59(9) 2 2 ?
O3 Cu2 C8 133.41(9) . 2 ?
N3 Cu2 C8 101.88(9) . 2 ?
N3 Cu2 C8 78.12(9) 2 2 ?
C9 Cu2 C8 154.95(10) . 2 ?
C9 Cu2 C8 25.05(10) 2 2 ?
C7 Cu2 C8 154.68(10) . 2 ?
C7 Cu2 C8 25.32(10) 2 2 ?
C8 Cu2 C8 180.0 . 2 ?
C7 O3 Cu2 123.4(2) . . ?
F8 C6 F7 109.3(3) . . ?
F8 C6 F9 104.8(4) . . ?
F7 C6 F9 104.5(4) . . ?
F8 C6 C7 111.6(3) . . ?
F7 C6 C7 114.6(3) . . ?
F9 C6 C7 111.3(3) . . ?
O3 C7 C8 127.7(3) . . ?
O3 C7 C6 114.1(3) . . ?
C8 C7 C6 118.2(3) . . ?
O3 C7 Cu2 35.22(14) . . ?
C8 C7 Cu2 92.8(2) . . ?
C6 C7 Cu2 148.8(2) . . ?
C9 C8 C7 122.9(3) . . ?
C9 C8 Cu2 61.29(18) . . ?
C7 C8 Cu2 61.92(19) . . ?
O4 C9 C8 127.7(3) . . ?
O4 C9 C10 112.1(3) . . ?
C8 C9 C10 120.2(3) . . ?
O4 C9 Cu2 34.10(14) . . ?
C8 C9 Cu2 93.7(2) . . ?
C10 C9 Cu2 146.0(2) . . ?
F12A C10 F12 113.4(17) . . ?
F12A C10 F11A 108(2) . . ?
F12 C10 F11A 94.3(17) . . ?
F12A C10 F11 13(3) . . ?
F12 C10 F11 104.7(17) . . ?
F11A C10 F11 119(2) . . ?
F12A C10 F10A 110.0(17) . . ?
F12 C10 F10A 13(2) . . ?
F11A C10 F10A 107.2(17) . . ?
F11 C10 F10A 99.5(17) . . ?
F12A C10 F10 96(2) . . ?
F12 C10 F10 104.6(16) . . ?
F11A C10 F10 14(2) . . ?
F11 C10 F10 107(2) . . ?
F10A C10 F10 117.7(15) . . ?
F12A C10 C9 111.6(16) . . ?
F12 C10 C9 117.2(10) . . ?
F11A C10 C9 110.2(12) . . ?
F11 C10 C9 110.4(17) . . ?
F10A C10 C9 109.3(10) . . ?
F10 C10 C9 112.0(11) . . ?
C9 O4 Cu2 124.5(2) . . ?
N1 O01 Cu1 124.02(18) . . ?
O01 N1 C03 124.9(3) . . ?
O01 N1 C01 122.1(2) . . ?
C03 N1 C01 111.6(3) . . ?
N1 C01 C011 110.6(3) . . ?
N1 C01 C012 106.4(3) . . ?
C011 C01 C012 109.9(3) . . ?
N1 C01 C02 100.2(2) . . ?
C011 C01 C02 115.8(3) . . ?
C012 C01 C02 113.1(3) . . ?
N2 C02 C022 109.6(3) . . ?
N2 C02 C021 105.8(3) . . ?
C022 C02 C021 111.1(3) . . ?
N2 C02 C01 100.5(2) . . ?
C022 C02 C01 115.2(3) . . ?
C021 C02 C01 113.6(3) . . ?
O02 N2 C03 125.7(3) . . ?
O02 N2 C02 122.1(3) . . ?
C03 N2 C02 111.8(3) . . ?
N1 C03 N2 108.5(3) . . ?
N1 C03 C04 126.1(3) . . ?
N2 C03 C04 125.5(3) . . ?
C06 C04 C05 104.2(3) . . ?
C06 C04 C03 127.3(3) . . ?
C05 C04 C03 128.5(3) . . ?
N3 C05 C04 111.6(3) . . ?
C05 N3 N4 104.7(2) . . ?
C05 N3 Cu2 122.8(2) . . ?
N4 N3 Cu2 132.33(18) . . ?
C06 N4 N3 111.9(3) . . ?
C06 N4 C041 127.1(3) . . ?
N3 N4 C041 121.0(2) . . ?
C042 C041 N4 113.7(3) . . ?
C041 C042 C043 107.7(5) . . ?
C044 C043 C042 78.0(9) . . ?
N4 C06 C04 107.5(3) . . ?
C7A C1A C5A 115(2) 2_465 2_465 ?
C7A C1A C6A 66.1(16) 2_465 2_465 ?
C5A C1A C6A 59.1(16) 2_465 2_465 ?
C7A C1A C2A 45(2) 2_465 . ?
C5A C1A C2A 71.3(18) 2_465 . ?
C6A C1A C2A 25.2(16) 2_465 . ?
C6A C2A C7A 116(5) 2_465 2_465 ?
C6A C2A C3A 41(3) 2_465 . ?
C7A C2A C3A 147(3) 2_465 . ?
C6A C2A C1A 76(4) 2_465 . ?
C7A C2A C1A 52(2) 2_465 . ?
C3A C2A C1A 95.1(15) . . ?
C6A C2A C5A 55(4) 2_465 2_465 ?
C7A C2A C5A 105(3) 2_465 2_465 ?
C3A C2A C5A 45(2) . 2_465 ?
C1A C2A C5A 54.2(19) . 2_465 ?
C6A C2A C4A 37(3) 2_465 2_465 ?
C7A C2A C4A 148(3) 2_465 2_465 ?
C3A C2A C4A 5.5(16) . 2_465 ?
C1A C2A C4A 96.1(18) . 2_465 ?
C5A C2A C4A 48.3(16) 2_465 2_465 ?
C4A C3A C6A 135(6) 2_465 2_465 ?
C4A C3A C5A 114(7) 2_465 2_465 ?
C6A C3A C5A 77(3) 2_465 2_465 ?
C4A C3A C2A 155(6) 2_465 . ?
C6A C3A C2A 23(2) 2_465 . ?
C5A C3A C2A 79(3) 2_465 . ?
C4A C3A C4A 29(6) 2_465 . ?
C6A C3A C4A 164(3) 2_465 . ?
C5A C3A C4A 110(4) 2_465 . ?
C2A C3A C4A 168(3) . . ?
C4A C3A C3A 23(5) 2_465 2_465 ?
C6A C3A C3A 157(3) 2_465 2_465 ?
C5A C3A C3A 111(4) 2_465 2_465 ?
C2A C3A C3A 170(4) . 2_465 ?
C4A C3A C3A 6.4(14) . 2_465 ?
C3A C4A C4A 140(8) 2_465 2_465 ?
C3A C4A C6A 33(5) 2_465 . ?
C4A C4A C6A 173(5) 2_465 . ?
C3A C4A C5A 51(6) 2_465 . ?
C4A C4A C5A 118(3) 2_465 . ?
C6A C4A C5A 60.9(13) . . ?
C3A C4A C3A 151(6) 2_465 . ?
C4A C4A C3A 11(3) 2_465 . ?
C6A C4A C3A 175.7(18) . . ?
C5A C4A C3A 123(2) . . ?
C3A C4A C2A 20(5) 2_465 2_465 ?
C4A C4A C2A 157(5) 2_465 2_465 ?
C6A C4A C2A 16.0(17) . 2_465 ?
C5A C4A C2A 61.3(15) . 2_465 ?
C3A C4A C2A 166(3) . 2_465 ?
C3A C5A C6A 45.6(14) 2_465 . ?
C3A C5A C1A 106(2) 2_465 2_465 ?
C6A C5A C1A 60.0(17) . 2_465 ?
C3A C5A C4A 15(3) 2_465 . ?
C6A C5A C4A 56.8(17) . . ?
C1A C5A C4A 115.6(16) 2_465 . ?
C3A C5A C2A 56.2(15) 2_465 2_465 ?
C6A C5A C2A 21.2(18) . 2_465 ?
C1A C5A C2A 54.5(16) 2_465 2_465 ?
C4A C5A C2A 70(2) . 2_465 ?
C2A C6A C3A 116(4) 2_465 2_465 ?
C2A C6A C4A 127(5) 2_465 . ?
C3A C6A C4A 12(2) 2_465 . ?
C2A C6A C5A 104(5) 2_465 . ?
C3A C6A C5A 57(3) 2_465 . ?
C4A C6A C5A 62.2(14) . . ?
C2A C6A C7A 40(4) 2_465 . ?
C3A C6A C7A 147(3) 2_465 . ?
C4A C6A C7A 159(2) . . ?
C5A C6A C7A 101(3) . . ?
C2A C6A C1A 79(4) 2_465 2_465 ?
C3A C6A C1A 118(3) 2_465 2_465 ?
C4A C6A C1A 122(2) . 2_465 ?
C5A C6A C1A 61(2) . 2_465 ?
C7A C6A C1A 47.8(15) . 2_465 ?
C2A C7A C1A 82.5(19) 2_465 2_465 ?
C2A C7A C6A 23(2) 2_465 . ?
C1A C7A C6A 66.1(16) 2_465 . ?
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 1.973(2) . ?
Cu1 O1 1.973(2) 2_666 ?
Cu1 O2 2.048(2) . ?
Cu1 O2 2.048(2) 2_666 ?
Cu1 O01 2.215(3) 2_666 ?
Cu1 O01 2.215(3) . ?
O1 C2 1.247(4) . ?
C1 F2A 1.17(2) . ?
C1 F3 1.18(2) . ?
C1 F1 1.311(4) . ?
C1 F2 1.423(18) . ?
C1 F3A 1.45(2) . ?
C1 C2 1.523(5) . ?
C2 C3 1.365(5) . ?
C3 C4 1.381(5) . ?
C4 O2 1.245(4) . ?
C4 C5 1.516(5) . ?
C5 F5 1.231(11) . ?
C5 F4A 1.243(10) . ?
C5 F6A 1.264(13) . ?
C5 F4 1.291(13) . ?
C5 F6 1.383(11) . ?
C5 F5A 1.400(13) . ?
F5 F5A 0.832(16) . ?
F5 F4A 1.397(18) . ?
F6 F4A 0.883(19) . ?
F6 F6A 1.78(2) . ?
Cu2 O4 1.934(2) 2 ?
Cu2 O4 1.934(2) . ?
Cu2 O3 1.976(2) 2 ?
Cu2 O3 1.976(2) . ?
Cu2 N3 2.490(3) . ?
Cu2 N3 2.490(3) 2 ?
Cu2 C9 2.845(3) . ?
Cu2 C9 2.845(3) 2 ?
Cu2 C7 2.859(3) . ?
Cu2 C7 2.859(3) 2 ?
Cu2 C8 3.237(4) . ?
Cu2 C8 3.237(4) 2 ?
O3 C7 1.248(4) . ?
C6 F8 1.284(5) . ?
C6 F7 1.295(4) . ?
C6 F9 1.327(5) . ?
C6 C7 1.521(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.373(5) . ?
C9 O4 1.261(4) . ?
C9 C10 1.524(5) . ?
C10 F12A 1.29(3) . ?
C10 F12 1.287(14) . ?
C10 F11A 1.292(18) . ?
C10 F11 1.31(3) . ?
C10 F10A 1.337(17) . ?
C10 F10 1.34(2) . ?
O01 N1 1.304(3) . ?
N1 C03 1.342(4) . ?
N1 C01 1.497(4) . ?
C01 C011 1.520(5) . ?
C01 C012 1.525(5) . ?
C01 C02 1.550(5) . ?
C02 N2 1.496(4) . ?
C02 C022 1.514(5) . ?
C02 C021 1.522(5) . ?
N2 O02 1.274(3) . ?
N2 C03 1.351(4) . ?
C03 C04 1.431(4) . ?
C04 C06 1.384(5) . ?
C04 C05 1.404(4) . ?
C05 N3 1.320(4) . ?
N3 N4 1.370(4) . ?
N4 C06 1.326(4) . ?
N4 C041 1.461(4) . ?
C041 C042 1.443(6) . ?
C042 C043 1.915(13) . ?
C043 C044 1.265(10) . ?
C1A C7A 1.26(4) 2_465 ?
C1A C5A 1.56(5) 2_465 ?
C1A C6A 1.55(4) 2_465 ?
C1A C2A 1.57(2) . ?
C2A C6A 0.68(4) 2_465 ?
C2A C7A 1.12(4) 2_465 ?
C2A C3A 1.55(2) . ?
C2A C5A 1.83(5) 2_465 ?
C2A C4A 1.96(6) 2_465 ?
C3A C4A 0.44(6) 2_465 ?
C3A C6A 1.12(3) 2_465 ?
C3A C5A 1.32(5) 2_465 ?
C3A C4A 1.55(2) . ?
C3A C3A 1.95(6) 2_465 ?
C4A C3A 0.44(6) 2_465 ?
C4A C4A 1.19(7) 2_465 ?
C4A C6A 1.47(4) . ?
C4A C5A 1.55(2) . ?
C4A C2A 1.96(6) 2_465 ?
C5A C3A 1.32(5) 2_465 ?
C5A C6A 1.54(2) . ?
C5A C1A 1.56(5) 2_465 ?
C5A C2A 1.83(5) 2_465 ?
C6A C2A 0.68(4) 2_465 ?
C6A C3A 1.12(3) 2_465 ?
C6A C7A 1.55(2) . ?
C6A C1A 1.55(4) 2_465 ?
C7A C2A 1.12(4) 2_465 ?
C7A C1A 1.26(4) 2_465 ?
