#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306233.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_4306233
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 H32 Cu F12 N4 O6'
_chemical_formula_weight         800.11
_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)) hexane 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                98.5730(10)
_cell_angle_beta                 111.987(2)
_cell_angle_gamma                97.182(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7287(10)
_cell_length_b                   13.2900(12)
_cell_length_c                   13.5384(12)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.36
_cell_volume                     1735.2(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7490
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0025(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+1.1225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                4421
_reflns_number_total             4946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_33.cif
_cod_data_source_block           hex200
_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_database_code               4306233
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 0.0353(2) Uani 1 2 d S . .
O1 O 0.3657(2) 0.37192(16) 0.47100(17) 0.0447(5) Uani 1 1 d . . .
C1 C 0.1941(4) 0.2517(3) 0.4797(4) 0.0619(10) Uani 1 1 d . . .
F1 F 0.0894(17) 0.2479(16) 0.5053(18) 0.090(5) Uani 0.50 1 d P . .
F2 F 0.1564(17) 0.2076(11) 0.3824(11) 0.114(6) Uani 0.50 1 d P . .
F3 F 0.283(2) 0.1978(14) 0.541(2) 0.150(8) Uani 0.50 1 d P . .
F1A F 0.108(2) 0.2354(17) 0.5264(18) 0.098(7) Uani 0.50 1 d P . .
F2A F 0.1252(17) 0.2158(13) 0.3740(10) 0.117(6) Uani 0.50 1 d P . .
F3A F 0.2762(13) 0.1910(10) 0.5137(17) 0.091(4) Uani 0.50 1 d P . .
C2 C 0.2707(3) 0.3641(3) 0.5034(3) 0.0447(8) Uani 1 1 d . . .
C3 C 0.2297(4) 0.4416(3) 0.5555(3) 0.0526(9) Uani 1 1 d . . .
H3A H 0.163(4) 0.424(3) 0.571(3) 0.063(12) Uiso 1 1 d . . .
C4 C 0.2907(3) 0.5448(3) 0.5785(3) 0.0450(8) Uani 1 1 d . . .
C5 C 0.2401(4) 0.6255(3) 0.6385(4) 0.0639(10) Uani 1 1 d . . .
F4 F 0.1988(16) 0.6959(11) 0.5803(12) 0.123(6) Uani 0.50 1 d P . .
F5 F 0.1520(17) 0.5918(10) 0.6742(14) 0.125(6) Uani 0.50 1 d P . .
F6 F 0.3454(12) 0.6823(10) 0.7294(12) 0.106(4) Uani 0.50 1 d P . .
F4A F 0.2946(19) 0.6326(15) 0.7386(10) 0.156(7) Uani 0.50 1 d P . .
F5A F 0.1055(12) 0.5941(12) 0.6124(10) 0.102(4) Uani 0.50 1 d P . .
F6A F 0.2461(16) 0.7097(8) 0.6107(14) 0.123(7) Uani 0.50 1 d P . .
O2 O 0.3871(2) 0.58327(17) 0.55597(18) 0.0458(5) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0406(2) Uani 1 2 d S . .
O3 O 0.0162(2) -0.04965(16) 0.13442(18) 0.0448(5) Uani 1 1 d . . .
C6 C -0.0085(5) -0.0612(3) 0.2968(3) 0.0630(10) Uani 1 1 d . . .
F7 F -0.0274(4) -0.0024(2) 0.3742(2) 0.1036(10) Uani 1 1 d . . .
F8 F -0.0754(4) -0.1546(2) 0.2811(3) 0.1248(13) Uani 1 1 d . . .
F9 F 0.1196(4) -0.0697(4) 0.3364(3) 0.1424(16) Uani 1 1 d . . .
C7 C -0.0477(3) -0.0226(2) 0.1914(3) 0.0447(8) Uani 1 1 d . . .
C8 C -0.1500(4) 0.0351(3) 0.1675(3) 0.0532(9) Uani 1 1 d . . .
H8A H -0.185(4) 0.045(3) 0.207(3) 0.061(12) Uiso 1 1 d . . .
C9 C -0.1972(3) 0.0713(2) 0.0725(3) 0.0415(7) Uani 1 1 d . . .
C10 C -0.3131(4) 0.1314(3) 0.0514(3) 0.0538(9) Uani 1 1 d . . .
F10 F -0.4009(17) 0.1036(15) -0.0491(11) 0.095(5) Uani 0.50 1 d P . .
F11 F -0.263(3) 0.2297(17) 0.070(2) 0.090(6) Uani 0.50 1 d P . .
F12 F -0.3758(14) 0.1200(17) 0.1167(15) 0.091(5) Uani 0.50 1 d P . .
F10A F -0.3638(17) 0.1433(17) 0.1262(12) 0.089(5) Uani 0.50 1 d P . .
F11A F -0.4227(19) 0.0855(17) -0.0384(15) 0.121(7) Uani 0.50 1 d P . .
F12A F -0.276(3) 0.2255(19) 0.039(2) 0.085(7) Uani 0.50 1 d P . .
O4 O -0.1554(2) 0.06206(15) -0.00243(18) 0.0419(5) Uani 1 1 d . . .
O01 O 0.4131(2) 0.51887(17) 0.32491(19) 0.0491(6) Uani 1 1 d . . .
N1 N 0.2872(3) 0.52719(19) 0.2715(2) 0.0432(6) Uani 1 1 d . . .
C01 C 0.2489(4) 0.6301(2) 0.2541(3) 0.0486(8) Uani 1 1 d . . .
C011 C 0.3206(5) 0.7121(3) 0.3592(4) 0.0593(10) Uani 1 1 d . . .
H01A H 0.296(4) 0.686(3) 0.419(3) 0.071(12) Uiso 1 1 d . . .
H01B H 0.301(4) 0.773(3) 0.350(3) 0.058(11) Uiso 1 1 d . . .
H01C H 0.412(5) 0.723(3) 0.382(4) 0.071(14) Uiso 1 1 d . . .
C012 C 0.2965(6) 0.6575(4) 0.1668(4) 0.0675(11) Uani 1 1 d . . .
H01D H 0.257(4) 0.609(4) 0.105(4) 0.070(13) Uiso 1 1 d . . .
H01E H 0.387(4) 0.659(3) 0.193(3) 0.049(11) Uiso 1 1 d . . .
H01F H 0.282(4) 0.722(4) 0.155(3) 0.073(13) Uiso 1 1 d . . .
C02 C 0.0911(4) 0.5997(2) 0.2135(3) 0.0467(8) Uani 1 1 d . . .
C021 C 0.0398(5) 0.6081(3) 0.3046(3) 0.0564(9) Uani 1 1 d . . .
H02A H 0.089(4) 0.573(3) 0.359(3) 0.056(10) Uiso 1 1 d . . .
H02B H -0.058(4) 0.584(3) 0.273(3) 0.051(10) Uiso 1 1 d . . .
H02C H 0.043(4) 0.677(3) 0.337(3) 0.064(11) Uiso 1 1 d . . .
C022 C 0.0094(5) 0.6520(3) 0.1253(4) 0.0633(10) Uani 1 1 d . . .
H02D H 0.035(4) 0.640(3) 0.066(4) 0.067(12) Uiso 1 1 d . . .
H02E H 0.031(4) 0.726(4) 0.151(3) 0.070(12) Uiso 1 1 d . . .
H02F H -0.093(5) 0.623(3) 0.108(3) 0.078(13) Uiso 1 1 d . . .
N2 N 0.0683(3) 0.4858(2) 0.1675(2) 0.0441(6) Uani 1 1 d . . .
O02 O -0.0494(2) 0.43180(19) 0.1075(2) 0.0551(6) Uani 1 1 d . . .
C03 C 0.1842(3) 0.4475(2) 0.2100(3) 0.0405(7) Uani 1 1 d . . .
C04 C 0.1943(3) 0.3403(2) 0.1896(2) 0.0383(7) Uani 1 1 d . . .
C05 C 0.0919(3) 0.2549(2) 0.1221(3) 0.0407(7) Uani 1 1 d . . .
H05A H 0.003(4) 0.254(3) 0.083(3) 0.043(9) Uiso 1 1 d . . .
N3 N 0.1399(3) 0.16796(19) 0.1210(2) 0.0421(6) Uani 1 1 d . . .
N4 N 0.2748(3) 0.1972(2) 0.1892(2) 0.0454(6) Uani 1 1 d . . .
C041 C 0.3640(4) 0.1205(3) 0.2103(3) 0.0594(10) Uani 1 1 d D . .
H04A H 0.3125 0.0538 0.1635 0.071 Uiso 1 1 calc R . .
H04B H 0.4403 0.1409 0.1908 0.071 Uiso 1 1 calc R . .
C042 C 0.4175(8) 0.1085(5) 0.3213(5) 0.133(3) Uani 1 1 d D . .
H04C H 0.3441 0.1030 0.3468 0.160 Uiso 1 1 calc R . .
H04D H 0.4864 0.1694 0.3668 0.160 Uiso 1 1 calc R . .
C043 C 0.4843(11) 0.0071(9) 0.3325(7) 0.182(5) Uani 1 1 d D . .
H04E H 0.4605 -0.0288 0.3822 0.219 Uiso 1 1 calc R . .
H04F H 0.4512 -0.0400 0.2620 0.219 Uiso 1 1 calc R . .
C044 C 0.6169(12) 0.0388(8) 0.3700(13) 0.225(6) Uani 1 1 d D . .
H04G H 0.6612 -0.0195 0.3814 0.337 Uiso 1 1 calc R . .
H04H H 0.6476 0.0881 0.4378 0.337 Uiso 1 1 calc R . .
H04I H 0.6394 0.0710 0.3183 0.337 Uiso 1 1 calc R . .
C06 C 0.3106(4) 0.2986(3) 0.2305(3) 0.0451(8) Uani 1 1 d . . .
H06A H 0.399(4) 0.329(3) 0.276(3) 0.044(9) Uiso 1 1 d . . .
C1A C 0.6407(9) 0.7301(8) 0.0311(8) 0.153(3) Uani 1 1 d D . .
H1AA H 0.6051 0.7710 -0.0221 0.230 Uiso 1 1 calc R . .
H1AB H 0.7343 0.7281 0.0431 0.230 Uiso 1 1 calc R . .
H1AC H 0.6364 0.7606 0.0983 0.230 Uiso 1 1 calc R . .
C2A C 0.5540(16) 0.6178(13) -0.0111(14) 0.293(9) Uani 1 1 d D . .
H2AA H 0.4594 0.6260 -0.0425 0.352 Uiso 1 1 calc R . .
H2AB H 0.5744 0.5879 -0.0718 0.352 Uiso 1 1 calc R . .
C3A C 0.553(2) 0.5372(14) 0.0486(15) 0.56(3) Uani 1 1 d D . .
H3AA H 0.5231 0.5548 0.1071 0.674 Uiso 1 1 calc R . .
H3AB H 0.6402 0.5148 0.0757 0.674 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 90.10(9) . . ?
O1 Cu1 O2 89.90(9) 2_666 . ?
O1 Cu1 O2 89.90(9) . 2_666 ?
O1 Cu1 O2 90.10(9) 2_666 2_666 ?
O2 Cu1 O2 179.998(1) . 2_666 ?
O1 Cu1 O01 93.96(8) . . ?
O1 Cu1 O01 86.04(8) 2_666 . ?
O2 Cu1 O01 98.47(8) . . ?
O2 Cu1 O01 81.53(8) 2_666 . ?
O1 Cu1 O01 86.04(8) . 2_666 ?
O1 Cu1 O01 93.96(8) 2_666 2_666 ?
O2 Cu1 O01 81.53(8) . 2_666 ?
O2 Cu1 O01 98.47(8) 2_666 2_666 ?
O01 Cu1 O01 180.0 . 2_666 ?
C2 O1 Cu1 125.4(2) . . ?
F2 C1 F3A 92.9(13) . . ?
F2 C1 F1 109.5(12) . . ?
F3A C1 F1 118.0(13) . . ?
F2 C1 F1A 117.5(12) . . ?
F3A C1 F1A 103.0(13) . . ?
F1 C1 F1A 16(2) . . ?
F2 C1 F2A 15.2(14) . . ?
F3A C1 F2A 106.8(12) . . ?
F1 C1 F2A 96.9(13) . . ?
F1A C1 F2A 107.2(13) . . ?
F2 C1 F3 107.0(13) . . ?
F3A C1 F3 14.5(16) . . ?
F1 C1 F3 108.9(14) . . ?
F1A C1 F3 93.3(15) . . ?
F2A C1 F3 120.4(13) . . ?
F2 C1 C2 112.1(8) . . ?
F3A C1 C2 111.8(7) . . ?
F1 C1 C2 111.3(10) . . ?
F1A C1 C2 116.4(10) . . ?
F2A C1 C2 110.9(8) . . ?
F3 C1 C2 107.9(9) . . ?
O1 C2 C3 128.2(3) . . ?
O1 C2 C1 113.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 122.7(3) . . ?
O2 C4 C3 127.6(3) . . ?
O2 C4 C5 113.3(3) . . ?
C3 C4 C5 119.1(3) . . ?
F6A C5 F4A 113.8(12) . . ?
F6A C5 F5 123.1(10) . . ?
F4A C5 F5 69.2(10) . . ?
F6A C5 F4 22.6(11) . . ?
F4A C5 F4 131.1(10) . . ?
F5 C5 F4 111.3(11) . . ?
F6A C5 F5A 103.3(10) . . ?
F4A C5 F5A 104.4(10) . . ?
F5 C5 F5A 35.7(8) . . ?
F4 C5 F5A 83.9(10) . . ?
F6A C5 F6 81.2(10) . . ?
F4A C5 F6 38.2(10) . . ?
F5 C5 F6 103.4(9) . . ?
F4 C5 F6 102.9(9) . . ?
F5A C5 F6 133.7(7) . . ?
F6A C5 C4 113.7(8) . . ?
F4A C5 C4 111.1(7) . . ?
F5 C5 C4 117.1(7) . . ?
F4 C5 C4 110.7(8) . . ?
F5A C5 C4 109.7(7) . . ?
F6 C5 C4 110.2(7) . . ?
F6A F4 C5 69(2) . . ?
F5A F5 C5 76.7(16) . . ?
F5A F5 F4A 130(2) . . ?
C5 F5 F4A 54.2(8) . . ?
F4A F6 C5 63.8(13) . . ?
F4A F6 F6A 104.6(18) . . ?
C5 F6 F6A 46.3(7) . . ?
F6 F4A C5 77.9(19) . . ?
F6 F4A F5 127(2) . . ?
C5 F4A F5 56.5(7) . . ?
F5 F5A C5 67.6(15) . . ?
F4 F6A C5 89(2) . . ?
F4 F6A F6 139(3) . . ?
C5 F6A F6 52.5(7) . . ?
C4 O2 Cu1 124.4(2) . . ?
O4 Cu2 O4 180.0 2 . ?
O4 Cu2 O3 92.05(9) 2 2 ?
O4 Cu2 O3 87.95(9) . 2 ?
O4 Cu2 O3 87.95(9) 2 . ?
O4 Cu2 O3 92.05(9) . . ?
O3 Cu2 O3 180.0 2 . ?
O4 Cu2 N3 95.31(9) 2 . ?
O4 Cu2 N3 84.69(9) . . ?
O3 Cu2 N3 93.14(9) 2 . ?
O3 Cu2 N3 86.86(9) . . ?
O4 Cu2 N3 84.69(9) 2 2 ?
O4 Cu2 N3 95.31(9) . 2 ?
O3 Cu2 N3 86.86(9) 2 2 ?
O3 Cu2 N3 93.14(9) . 2 ?
N3 Cu2 N3 180.0 . 2 ?
O4 Cu2 C9 158.91(9) 2 . ?
O4 Cu2 C9 21.08(9) . . ?
O3 Cu2 C9 108.77(9) 2 . ?
O3 Cu2 C9 71.23(9) . . ?
N3 Cu2 C9 80.66(8) . . ?
N3 Cu2 C9 99.34(8) 2 . ?
O4 Cu2 C9 21.09(9) 2 2 ?
O4 Cu2 C9 158.91(9) . 2 ?
O3 Cu2 C9 71.23(9) 2 2 ?
O3 Cu2 C9 108.77(9) . 2 ?
N3 Cu2 C9 99.34(8) . 2 ?
N3 Cu2 C9 80.66(8) 2 2 ?
C9 Cu2 C9 180.0 . 2 ?
O4 Cu2 C7 71.17(9) 2 2 ?
O4 Cu2 C7 108.84(9) . 2 ?
O3 Cu2 C7 21.25(9) 2 2 ?
O3 Cu2 C7 158.75(9) . 2 ?
N3 Cu2 C7 98.65(9) . 2 ?
N3 Cu2 C7 81.35(9) 2 2 ?
C9 Cu2 C7 129.83(9) . 2 ?
C9 Cu2 C7 50.17(9) 2 2 ?
O4 Cu2 C7 108.83(9) 2 . ?
O4 Cu2 C7 71.16(9) . . ?
O3 Cu2 C7 158.75(9) 2 . ?
O3 Cu2 C7 21.25(9) . . ?
N3 Cu2 C7 81.35(9) . . ?
N3 Cu2 C7 98.65(9) 2 . ?
C9 Cu2 C7 50.17(9) . . ?
C9 Cu2 C7 129.83(9) 2 . ?
C7 Cu2 C7 180.0 2 . ?
O4 Cu2 C8 133.91(9) 2 . ?
O4 Cu2 C8 46.09(9) . . ?
O3 Cu2 C8 133.63(9) 2 . ?
O3 Cu2 C8 46.37(9) . . ?
N3 Cu2 C8 78.94(9) . . ?
N3 Cu2 C8 101.06(9) 2 . ?
C9 Cu2 C8 25.03(10) . . ?
C9 Cu2 C8 154.97(10) 2 . ?
C7 Cu2 C8 154.81(9) 2 . ?
C7 Cu2 C8 25.19(10) . . ?
O4 Cu2 C8 46.09(9) 2 2 ?
O4 Cu2 C8 133.91(9) . 2 ?
O3 Cu2 C8 46.37(9) 2 2 ?
O3 Cu2 C8 133.63(9) . 2 ?
N3 Cu2 C8 101.06(9) . 2 ?
N3 Cu2 C8 78.94(9) 2 2 ?
C9 Cu2 C8 154.97(10) . 2 ?
C9 Cu2 C8 25.03(10) 2 2 ?
C7 Cu2 C8 25.19(9) 2 2 ?
C7 Cu2 C8 154.81(10) . 2 ?
C8 Cu2 C8 180.0 . 2 ?
C7 O3 Cu2 123.7(2) . . ?
F8 C6 F9 104.0(4) . . ?
F8 C6 F7 108.1(3) . . ?
F9 C6 F7 106.7(4) . . ?
F8 C6 C7 111.3(4) . . ?
F9 C6 C7 112.0(3) . . ?
F7 C6 C7 114.2(3) . . ?
O3 C7 C8 127.6(3) . . ?
O3 C7 C6 114.7(3) . . ?
C8 C7 C6 117.8(3) . . ?
O3 C7 Cu2 35.00(14) . . ?
C8 C7 Cu2 92.8(2) . . ?
C6 C7 Cu2 149.3(2) . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 Cu2 61.01(19) . . ?
C7 C8 Cu2 62.01(19) . . ?
O4 C9 C8 127.8(3) . . ?
O4 C9 C10 112.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
O4 C9 Cu2 33.95(14) . . ?
C8 C9 Cu2 94.0(2) . . ?
C10 C9 Cu2 146.6(2) . . ?
F10 C10 F11 107.8(16) . . ?
F10 C10 F12 109.8(12) . . ?
F11 C10 F12 106.6(15) . . ?
F10 C10 F12A 92.0(16) . . ?
F11 C10 F12A 17(2) . . ?
F12 C10 F12A 118.7(14) . . ?
F10 C10 F10A 116.5(12) . . ?
F11 C10 F10A 93.3(15) . . ?
F12 C10 F10A 13.4(19) . . ?
F12A C10 F10A 105.9(15) . . ?
F10 C10 F11A 17.2(18) . . ?
F11 C10 F11A 121.1(16) . . ?
F12 C10 F11A 94.2(13) . . ?
F12A C10 F11A 106.5(17) . . ?
F10A C10 F11A 102.8(13) . . ?
F10 C10 C9 111.3(8) . . ?
F11 C10 C9 109.6(13) . . ?
F12 C10 C9 111.6(8) . . ?
F12A C10 C9 111.9(12) . . ?
F10A C10 C9 116.4(8) . . ?
F11A C10 C9 112.5(9) . . ?
C9 O4 Cu2 125.0(2) . . ?
N1 O01 Cu1 124.59(18) . . ?
O01 N1 C03 124.8(3) . . ?
O01 N1 C01 122.0(2) . . ?
C03 N1 C01 112.1(3) . . ?
N1 C01 C011 110.5(3) . . ?
N1 C01 C012 105.6(3) . . ?
C011 C01 C012 110.5(3) . . ?
N1 C01 C02 100.1(2) . . ?
C011 C01 C02 115.6(3) . . ?
C012 C01 C02 113.6(3) . . ?
N2 C02 C022 109.4(3) . . ?
N2 C02 C021 106.0(3) . . ?
C022 C02 C021 110.4(3) . . ?
N2 C02 C01 100.6(2) . . ?
C022 C02 C01 115.5(3) . . ?
C021 C02 C01 113.9(3) . . ?
O02 N2 C03 125.2(3) . . ?
O02 N2 C02 122.6(3) . . ?
C03 N2 C02 111.7(3) . . ?
N1 C03 N2 108.1(3) . . ?
N1 C03 C04 126.2(3) . . ?
N2 C03 C04 125.6(3) . . ?
C06 C04 C05 104.2(3) . . ?
C06 C04 C03 127.2(3) . . ?
C05 C04 C03 128.5(3) . . ?
N3 C05 C04 111.7(3) . . ?
C05 N3 N4 104.7(2) . . ?
C05 N3 Cu2 122.8(2) . . ?
N4 N3 Cu2 132.23(18) . . ?
C06 N4 N3 112.1(3) . . ?
C06 N4 C041 126.9(3) . . ?
N3 N4 C041 120.9(3) . . ?
C042 C041 N4 114.3(3) . . ?
C041 C042 C043 111.2(5) . . ?
C044 C043 C042 106.9(10) . . ?
N4 C06 C04 107.3(3) . . ?
C3A C2A C1A 128.4(12) . . ?
C2A C3A C3A 92.8(19) . 2_665 ?
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 2.009(2) . ?
Cu1 O2 2.009(2) 2_666 ?
Cu1 O01 2.265(2) . ?
Cu1 O01 2.265(2) 2_666 ?
O1 C2 1.251(4) . ?
C1 F2 1.247(12) . ?
C1 F3A 1.273(13) . ?
C1 F1 1.292(16) . ?
C1 F1A 1.318(17) . ?
C1 F2A 1.319(13) . ?
C1 F3 1.366(19) . ?
C1 C2 1.536(5) . ?
C2 C3 1.371(5) . ?
C3 C4 1.380(5) . ?
C4 O2 1.255(4) . ?
C4 C5 1.524(5) . ?
C5 F6A 1.234(11) . ?
C5 F4A 1.242(13) . ?
C5 F5 1.276(12) . ?
C5 F4 1.324(13) . ?
C5 F5A 1.344(13) . ?
C5 F6 1.353(13) . ?
F4 F6A 0.51(3) . ?
F5 F5A 0.806(18) . ?
F5 F4A 1.43(2) . ?
F6 F4A 0.86(2) . ?
F6 F6A 1.69(2) . ?
Cu2 O4 1.942(2) 2 ?
Cu2 O4 1.942(2) . ?
Cu2 O3 1.982(2) 2 ?
Cu2 O3 1.982(2) . ?
Cu2 N3 2.480(2) . ?
Cu2 N3 2.480(2) 2 ?
Cu2 C9 2.849(3) . ?
Cu2 C9 2.849(3) 2 ?
Cu2 C7 2.873(3) 2 ?
Cu2 C7 2.873(3) . ?
Cu2 C8 3.250(4) . ?
Cu2 C8 3.250(4) 2 ?
O3 C7 1.252(4) . ?
C6 F8 1.298(5) . ?
C6 F9 1.302(5) . ?
C6 F7 1.305(4) . ?
C6 C7 1.517(5) . ?
C7 C8 1.385(5) . ?
C8 C9 1.378(5) . ?
C9 O4 1.251(4) . ?
C9 C10 1.522(5) . ?
C10 F10 1.296(14) . ?
C10 F11 1.30(2) . ?
C10 F12 1.310(14) . ?
C10 F12A 1.32(2) . ?
C10 F10A 1.317(13) . ?
C10 F11A 1.327(17) . ?
O01 N1 1.300(3) . ?
N1 C03 1.339(4) . ?
N1 C01 1.502(4) . ?
C01 C011 1.521(5) . ?
C01 C012 1.526(5) . ?
C01 C02 1.549(5) . ?
C02 N2 1.500(4) . ?
C02 C022 1.515(5) . ?
C02 C021 1.523(5) . ?
N2 O02 1.265(3) . ?
N2 C03 1.360(4) . ?
C03 C04 1.436(4) . ?
C04 C06 1.384(5) . ?
C04 C05 1.399(4) . ?
C05 N3 1.323(4) . ?
N3 N4 1.361(4) . ?
N4 C06 1.327(4) . ?
N4 C041 1.471(4) . ?
C041 C042 1.435(7) . ?
C042 C043 1.604(8) . ?
C043 C044 1.305(11) . ?
C1A C2A 1.556(13) . ?
C2A C3A 1.435(18) . ?
C3A C3A 1.49(2) 2_665 ?
