#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306215.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_4306215
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            'C24 H25 Cu F12 N4 O6'
_chemical_formula_weight         757.02
_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))
;
_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                107.420(6)
_cell_angle_beta                 96.285(6)
_cell_angle_gamma                100.873(6)
_cell_formula_units_Z            2
_cell_length_a                   9.448(3)
_cell_length_b                   13.500(4)
_cell_length_c                   13.744(4)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.23
_cell_volume                     1616.6(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      240(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11682
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0035(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2761
_reflns_number_gt                2991
_reflns_number_total             6578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_15.cif
_cod_data_source_block           Butyl240
_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        1616.6(9)
_cod_database_code               4306215
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 0.0000 -0.5000 -0.5000 0.0839(5) Uani 1 2 d S . .
O1 O -0.1037(5) -0.3988(4) -0.4234(4) 0.0943(14) Uani 1 1 d . . .
C1 C -0.2861(12) -0.3289(11) -0.3417(16) 0.147(5) Uani 1 1 d . . .
F1 F -0.245(3) -0.2470(17) -0.362(4) 0.167(14) Uani 0.50 1 d P . .
F2 F -0.424(3) -0.344(2) -0.3394(16) 0.136(8) Uani 0.50 1 d P . .
F3 F -0.214(2) -0.276(3) -0.266(3) 0.21(2) Uani 0.50 1 d P . .
F1A F -0.287(6) -0.275(3) -0.418(4) 0.27(2) Uani 0.50 1 d P . .
F2A F -0.421(3) -0.357(3) -0.351(3) 0.26(2) Uani 0.50 1 d P . .
F3A F -0.243(3) -0.305(3) -0.228(2) 0.24(2) Uani 0.50 1 d P . .
C2 C -0.2245(8) -0.4243(6) -0.3962(7) 0.111(3) Uani 1 1 d . . .
C3 C -0.3028(9) -0.5244(8) -0.4062(8) 0.137(4) Uani 1 1 d . . .
H3A H -0.3939 -0.5317 -0.3843 0.165 Uiso 1 1 calc R . .
C4 C -0.2521(10) -0.6143(6) -0.4473(7) 0.111(3) Uani 1 1 d . . .
C5 C -0.348(2) -0.7209(11) -0.4523(18) 0.167(8) Uani 1 1 d . . .
F4 F -0.3930(7) -0.7822(5) -0.5527(7) 0.190(3) Uani 1 1 d . . .
F5 F -0.267(3) -0.7888(15) -0.4063(15) 0.160(8) Uani 0.50 1 d P . .
F6 F -0.424(4) -0.7245(14) -0.3783(18) 0.222(12) Uani 0.50 1 d P . .
F5A F -0.274(3) -0.7633(15) -0.4407(19) 0.162(9) Uani 0.50 1 d P . .
F6A F -0.4860(16) -0.7096(12) -0.4491(14) 0.148(6) Uani 0.50 1 d P . .
O2 O -0.1357(6) -0.6201(4) -0.4789(4) 0.0987(15) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0680(4) Uani 1 2 d S . .
O3 O -0.1784(4) -0.1024(3) -0.0018(3) 0.0699(11) Uani 1 1 d . . .
C6 C -0.4303(9) -0.1871(8) -0.0300(10) 0.108(3) Uani 1 1 d . . .
F7 F -0.423(3) -0.182(3) 0.065(2) 0.184(15) Uani 0.50 1 d P . .
F8 F -0.4976(18) -0.2625(16) -0.1207(18) 0.141(8) Uani 0.50 1 d P . .
F9 F -0.401(3) -0.2848(13) -0.067(2) 0.162(8) Uani 0.50 1 d P . .
F7A F -0.531(2) -0.1382(11) -0.0048(18) 0.139(8) Uani 0.50 1 d P . .
F8A F -0.549(2) -0.198(3) -0.079(4) 0.259(18) Uani 0.50 1 d P . .
F9A F -0.389(2) -0.230(3) 0.032(3) 0.169(13) Uani 0.50 1 d P . .
C7 C -0.3012(6) -0.1129(5) -0.0539(6) 0.0783(19) Uani 1 1 d . . .
C8 C -0.3332(7) -0.0633(5) -0.1272(6) 0.085(2) Uani 1 1 d . . .
H8A H -0.4301 -0.0794 -0.1622 0.103 Uiso 1 1 calc R . .
C9 C -0.2291(7) 0.0075(5) -0.1495(5) 0.0716(18) Uani 1 1 d . . .
C10 C -0.2774(10) 0.0562(9) -0.2271(9) 0.102(3) Uani 1 1 d . . .
F10 F -0.386(3) -0.0135(16) -0.3050(15) 0.148(8) Uani 0.50 1 d P . .
F11 F -0.1718(16) 0.0763(14) -0.2964(12) 0.121(4) Uani 0.50 1 d P . .
F12 F -0.245(3) 0.1613(17) -0.186(2) 0.154(12) Uani 0.50 1 d P . .
F11A F -0.212(3) 0.041(3) -0.278(2) 0.228(14) Uani 0.50 1 d P . .
F12A F -0.321(4) 0.140(3) -0.1954(19) 0.179(14) Uani 0.50 1 d P . .
F10A F -0.409(2) 0.0379(18) -0.262(2) 0.163(10) Uani 0.50 1 d P . .
O4 O -0.0948(4) 0.0389(3) -0.1117(3) 0.0716(11) Uani 1 1 d . . .
O01 O 0.1861(6) -0.4620(4) -0.3618(4) 0.0972(15) Uani 1 1 d . . .
N1 N 0.1734(6) -0.4777(4) -0.2763(6) 0.0876(18) Uani 1 1 d . . .
C01 C 0.2039(12) -0.5729(6) -0.2425(9) 0.138(4) Uani 1 1 d . . .
C02 C 0.1550(18) -0.6697(8) -0.3485(8) 0.185(6) Uani 1 1 d . . .
H02A H 0.1696 -0.7346 -0.3366 0.278 Uiso 1 1 calc R . .
H02B H 0.2133 -0.6550 -0.3986 0.278 Uiso 1 1 calc R . .
H02C H 0.0523 -0.6784 -0.3748 0.278 Uiso 1 1 calc R . .
C03 C 0.3658(17) -0.5648(15) -0.2408(10) 0.220(8) Uani 1 1 d . . .
H03A H 0.4207 -0.5086 -0.1787 0.330 Uiso 1 1 calc R . .
H03B H 0.3927 -0.5485 -0.3014 0.330 Uiso 1 1 calc R . .
H03C H 0.3881 -0.6322 -0.2414 0.330 Uiso 1 1 calc R . .
C04 C 0.167(5) -0.5590(12) -0.141(2) 0.58(3) Uani 1 1 d . . .
C05 C 0.1849(19) -0.6063(9) -0.0714(10) 0.209(7) Uani 1 1 d . . .
H05A H 0.2820 -0.5761 -0.0296 0.313 Uiso 1 1 calc R . .
H05B H 0.1738 -0.6821 -0.1059 0.313 Uiso 1 1 calc R . .
H05C H 0.1119 -0.5958 -0.0272 0.313 Uiso 1 1 calc R . .
C06 C -0.014(2) -0.6323(11) -0.2037(13) 0.272(12) Uani 1 1 d . . .
H06A H -0.0174 -0.7081 -0.2262 0.409 Uiso 1 1 calc R . .
H06B H -0.0424 -0.6114 -0.2633 0.409 Uiso 1 1 calc R . .
H06C H -0.0815 -0.6172 -0.1556 0.409 Uiso 1 1 calc R . .
N2 N 0.1563(10) -0.4447(5) -0.1120(8) 0.134(3) Uani 1 1 d . . .
O02 O 0.1504(12) -0.4008(5) -0.0207(6) 0.194(4) Uani 1 1 d . . .
C07 C 0.1566(8) -0.4045(6) -0.1882(7) 0.093(2) Uani 1 1 d . . .
C08 C 0.1336(7) -0.3015(4) -0.1799(6) 0.0744(18) Uani 1 1 d . . .
C09 C 0.0947(7) -0.2280(5) -0.0956(6) 0.0781(18) Uani 1 1 d . . .
H09A H 0.0773 -0.2406 -0.0338 0.094 Uiso 1 1 calc R . .
N3 N 0.0862(5) -0.1403(4) -0.1156(4) 0.0723(14) Uani 1 1 d . . .
N4 N 0.1201(6) -0.1552(4) -0.2124(5) 0.0824(15) Uani 1 1 d . . .
C041 C 0.1265(17) -0.0725(9) -0.2609(8) 0.155(5) Uani 1 1 d . . .
H04H H 0.0322 -0.0919 -0.3076 0.186 Uiso 1 1 calc R . .
H04J H 0.1256 -0.0074 -0.2051 0.186 Uiso 1 1 calc R . .
C042 C 0.209(3) -0.0472(15) -0.3049(19) 0.333(17) Uani 1 1 d . . .
H04A H 0.2050 -0.1093 -0.3654 0.399 Uiso 1 1 calc R . .
H04Z H 0.3050 -0.0312 -0.2614 0.399 Uiso 1 1 calc R . .
C043 C 0.204(3) 0.0481(17) -0.3447(19) 0.313(15) Uani 1 1 d . . .
H04U H 0.1019 0.0508 -0.3613 0.376 Uiso 1 1 calc R . .
H04Y H 0.2537 0.1142 -0.2886 0.376 Uiso 1 1 calc R . .
C044 C 0.261(2) 0.0454(14) -0.4214(13) 0.245(8) Uani 1 1 d . . .
H04C H 0.2550 0.1083 -0.4404 0.368 Uiso 1 1 calc R . .
H04D H 0.2109 -0.0181 -0.4786 0.368 Uiso 1 1 calc R . .
H04E H 0.3635 0.0440 -0.4058 0.368 Uiso 1 1 calc R . .
C010 C 0.1510(7) -0.2501(5) -0.2521(6) 0.0786(18) Uani 1 1 d . . .
H01A H 0.1792 -0.2766 -0.3166 0.094 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 179.998(2) . 2_544 ?
O1 Cu1 O2 89.3(2) . 2_544 ?
O1 Cu1 O2 90.7(2) 2_544 2_544 ?
O1 Cu1 O2 90.7(2) . . ?
O1 Cu1 O2 89.3(2) 2_544 . ?
O2 Cu1 O2 179.998(1) 2_544 . ?
O1 Cu1 O01 94.04(19) . . ?
O1 Cu1 O01 85.96(19) 2_544 . ?
O2 Cu1 O01 80.1(2) 2_544 . ?
O2 Cu1 O01 99.9(2) . . ?
O1 Cu1 O01 85.96(19) . 2_544 ?
O1 Cu1 O01 94.04(19) 2_544 2_544 ?
O2 Cu1 O01 99.9(2) 2_544 2_544 ?
O2 Cu1 O01 80.1(2) . 2_544 ?
O01 Cu1 O01 179.999(1) . 2_544 ?
C2 O1 Cu1 124.8(5) . . ?
F3 C1 F2A 123(3) . . ?
F3 C1 F1 79(3) . . ?
F2A C1 F1 114(3) . . ?
F3 C1 F2 114(2) . . ?
F2A C1 F2 9(2) . . ?
F1 C1 F2 109(2) . . ?
F3 C1 F1A 112(3) . . ?
F2A C1 F1A 96(3) . . ?
F1 C1 F1A 32(3) . . ?
F2 C1 F1A 97(3) . . ?
F3 C1 F3A 31(4) . . ?
F2A C1 F3A 100(3) . . ?
F1 C1 F3A 108(3) . . ?
F2 C1 F3A 94.1(19) . . ?
F1A C1 F3A 140(3) . . ?
F3 C1 C2 112.6(15) . . ?
F2A C1 C2 109.9(17) . . ?
F1 C1 C2 116.1(17) . . ?
F2 C1 C2 118.9(15) . . ?
F1A C1 C2 101(2) . . ?
F3A C1 C2 107.2(18) . . ?
F1A F1 C1 90(5) . . ?
F1A F1 F3 137(7) . . ?
C1 F1 F3 48(2) . . ?
F3A F3 C1 101(5) . . ?
F3A F3 F1 149(4) . . ?
C1 F3 F1 53(2) . . ?
F1 F1A C1 58(6) . . ?
F3 F3A C1 48(3) . . ?
O1 C2 C3 128.3(7) . . ?
O1 C2 C1 114.1(9) . . ?
C3 C2 C1 117.5(9) . . ?
C2 C3 C4 121.9(8) . . ?
O2 C4 C3 128.1(8) . . ?
O2 C4 C5 114.7(9) . . ?
C3 C4 C5 117.2(9) . . ?
F5A C5 F6 102(3) . . ?
F5A C5 F6A 146(3) . . ?
F6 C5 F6A 52.0(14) . . ?
F5A C5 F4 92.8(19) . . ?
F6 C5 F4 124.1(18) . . ?
F6A C5 F4 88.0(16) . . ?
F5A C5 C4 103.5(18) . . ?
F6 C5 C4 119.2(13) . . ?
F6A C5 C4 108.2(15) . . ?
F4 C5 C4 108.8(17) . . ?
F5A C5 F5 19(2) . . ?
F6 C5 F5 82(2) . . ?
F6A C5 F5 129(2) . . ?
F4 C5 F5 103.3(13) . . ?
C4 C5 F5 114.3(17) . . ?
C5 F4 F5A 35.6(9) . . ?
F5A F5 C5 30(4) . . ?
F6A F6 C5 65.4(16) . . ?
F5 F5A C5 130(5) . . ?
F5 F5A F4 137(4) . . ?
C5 F5A F4 51.5(17) . . ?
F6 F6A C5 62.6(17) . . ?
C4 O2 Cu1 124.7(5) . . ?
O4 Cu2 O4 180.0 2 . ?
O4 Cu2 O3 92.45(16) 2 2 ?
O4 Cu2 O3 87.55(16) . 2 ?
O4 Cu2 O3 87.55(16) 2 . ?
O4 Cu2 O3 92.45(16) . . ?
O3 Cu2 O3 180.0 2 . ?
O4 Cu2 N3 93.96(18) 2 2 ?
O4 Cu2 N3 86.04(18) . 2 ?
O3 Cu2 N3 90.81(16) 2 2 ?
O3 Cu2 N3 89.19(16) . 2 ?
O4 Cu2 N3 86.04(18) 2 . ?
O4 Cu2 N3 93.96(18) . . ?
O3 Cu2 N3 89.19(16) 2 . ?
O3 Cu2 N3 90.81(16) . . ?
N3 Cu2 N3 180.0 2 . ?
C7 O3 Cu2 124.3(4) . . ?
F8A C6 F9A 131.5(14) . . ?
F8A C6 F7A 51(2) . . ?
F9A C6 F7A 114(2) . . ?
F8A C6 F7 118(3) . . ?
F9A C6 F7 38.0(18) . . ?
F7A C6 F7 79.4(18) . . ?
F8A C6 F8 51(2) . . ?
F9A C6 F8 109(2) . . ?
F7A C6 F8 101.9(13) . . ?
F7 C6 F8 133.8(18) . . ?
F8A C6 F9 103(2) . . ?
F9A C6 F9 60.6(17) . . ?
F7A C6 F9 144.4(13) . . ?
F7 C6 F9 97.4(17) . . ?
F8 C6 F9 55.1(11) . . ?
F8A C6 C7 115.7(14) . . ?
F9A C6 C7 112.6(10) . . ?
F7A C6 C7 110.7(10) . . ?
F7 C6 C7 115.7(12) . . ?
F8 C6 C7 107.0(13) . . ?
F9 C6 C7 102.7(12) . . ?
F9A F7 C6 68(3) . . ?
F9A F7 F7A 115(4) . . ?
C6 F7 F7A 50.1(15) . . ?
F8A F8 F9 116(3) . . ?
F8A F8 C6 57.4(17) . . ?
F9 F8 C6 62.9(13) . . ?
F8 F9 F9A 111(2) . . ?
F8 F9 C6 62.0(14) . . ?
F9A F9 C6 55.1(12) . . ?
F8A F7A C6 60.9(15) . . ?
F8A F7A F7 101.7(18) . . ?
C6 F7A F7 50.5(11) . . ?
F8 F8A F7A 139(3) . . ?
F8 F8A C6 71.1(17) . . ?
F7A F8A C6 68(2) . . ?
F7 F9A C6 74(3) . . ?
F7 F9A F9 136(4) . . ?
C6 F9A F9 64.3(19) . . ?
O3 C7 C8 127.3(6) . . ?
O3 C7 C6 114.7(7) . . ?
C8 C7 C6 118.1(6) . . ?
C9 C8 C7 122.5(5) . . ?
O4 C9 C8 128.3(6) . . ?
O4 C9 C10 114.3(7) . . ?
C8 C9 C10 117.4(6) . . ?
F11A C10 F10A 116(3) . . ?
F11A C10 F12A 126(3) . . ?
F10A C10 F12A 71.1(17) . . ?
F11A C10 F12 104(3) . . ?
F10A C10 F12 101.2(15) . . ?
F12A C10 F12 31.4(19) . . ?
F11A C10 F10 86(3) . . ?
F10A C10 F10 37.3(15) . . ?
F12A C10 F10 106.2(18) . . ?
F12 C10 F10 131.9(14) . . ?
F11A C10 C9 103.9(15) . . ?
F10A C10 C9 119.5(16) . . ?
F12A C10 C9 117.9(14) . . ?
F12 C10 C9 110.4(14) . . ?
F10 C10 C9 112.5(13) . . ?
F11A C10 F11 21(2) . . ?
F10A C10 F11 117.2(19) . . ?
F12A C10 F11 105.8(18) . . ?
F12 C10 F11 84.2(17) . . ?
F10 C10 F11 95.7(15) . . ?
C9 C10 F11 116.2(9) . . ?
F10A F10 C10 62.3(19) . . ?
F10A F10 F11A 95(3) . . ?
C10 F10 F11A 37.3(14) . . ?
F11A F11 C10 32(4) . . ?
F12A F12 C10 69(3) . . ?
F11 F11A C10 128(6) . . ?
F11 F11A F10 131(3) . . ?
C10 F11A F10 57.1(16) . . ?
F12 F12A C10 80(4) . . ?
F12 F12A F10A 131(5) . . ?
C10 F12A F10A 53.7(14) . . ?
F10 F10A C10 80(3) . . ?
F10 F10A F12A 131(4) . . ?
C10 F10A F12A 55.1(12) . . ?
C9 O4 Cu2 124.5(4) . . ?
N1 O01 Cu1 126.4(5) . . ?
O01 N1 C07 126.0(6) . . ?
O01 N1 C01 128.0(7) . . ?
C07 N1 C01 105.0(8) . . ?
C04 C01 C03 112(2) . . ?
C04 C01 N1 108.1(9) . . ?
C03 C01 N1 104.6(9) . . ?
C04 C01 C02 132.4(14) . . ?
C03 C01 C02 94.7(11) . . ?
N1 C01 C02 102.1(8) . . ?
C05 C04 C01 134.8(17) . . ?
C05 C04 N2 122.1(15) . . ?
C01 C04 N2 99.3(8) . . ?
C05 C04 C06 98.3(17) . . ?
C01 C04 C06 88(2) . . ?
N2 C04 C06 104(2) . . ?
O02 N2 C07 128.7(7) . . ?
O02 N2 C04 116.2(10) . . ?
C07 N2 C04 115.2(9) . . ?
N2 C07 N1 110.3(7) . . ?
N2 C07 C08 124.2(7) . . ?
N1 C07 C08 125.4(8) . . ?
C010 C08 C09 105.2(6) . . ?
C010 C08 C07 126.6(6) . . ?
C09 C08 C07 128.2(7) . . ?
N3 C09 C08 110.6(6) . . ?
C09 N3 N4 105.6(5) . . ?
C09 N3 Cu2 121.8(5) . . ?
N4 N3 Cu2 132.3(4) . . ?
C010 N4 N3 112.0(6) . . ?
C010 N4 C041 126.0(7) . . ?
N3 N4 C041 121.9(6) . . ?
C042 C041 N4 128.3(13) . . ?
C041 C042 C043 121.3(15) . . ?
C044 C043 C042 115.0(15) . . ?
N4 C010 C08 106.6(6) . . ?
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 1.950(5) . ?
Cu1 O1 1.950(5) 2_544 ?
Cu1 O2 1.984(5) 2_544 ?
Cu1 O2 1.984(5) . ?
Cu1 O01 2.304(5) . ?
Cu1 O01 2.304(5) 2_544 ?
O1 C2 1.258(9) . ?
C1 F3 1.13(3) . ?
C1 F2A 1.24(3) . ?
C1 F1 1.22(4) . ?
C1 F2 1.28(2) . ?
C1 F1A 1.44(6) . ?
C1 F3A 1.49(4) . ?
C1 C2 1.537(12) . ?
F1 F1A 0.77(7) . ?
F1 F3 1.50(5) . ?
F3 F3A 0.78(8) . ?
C2 C3 1.371(12) . ?
C3 C4 1.375(11) . ?
C4 O2 1.233(9) . ?
C4 C5 1.525(18) . ?
C5 F5A 1.01(2) . ?
C5 F6 1.32(2) . ?
C5 F6A 1.35(2) . ?
C5 F4 1.35(2) . ?
C5 F5 1.53(3) . ?
F4 F5A 1.72(3) . ?
F5 F5A 0.668(18) . ?
F6 F6A 1.17(3) . ?
Cu2 O4 1.947(4) 2 ?
Cu2 O4 1.947(4) . ?
Cu2 O3 1.961(4) 2 ?
Cu2 O3 1.961(4) . ?
Cu2 N3 2.417(5) 2 ?
Cu2 N3 2.417(5) . ?
O3 C7 1.255(7) . ?
C6 F8A 1.201(18) . ?
C6 F9A 1.23(2) . ?
C6 F7A 1.276(16) . ?
C6 F7 1.28(3) . ?
C6 F8 1.35(2) . ?
C6 F9 1.36(2) . ?
C6 C7 1.557(11) . ?
F7 F9A 0.82(4) . ?
F7 F7A 1.63(4) . ?
F8 F8A 1.11(5) . ?
F8 F9 1.25(2) . ?
F9 F9A 1.31(3) . ?
F7A F8A 1.07(5) . ?
C7 C8 1.403(9) . ?
C8 C9 1.365(9) . ?
C9 O4 1.258(6) . ?
C9 C10 1.485(12) . ?
C10 F11A 0.99(2) . ?
C10 F10A 1.231(19) . ?
C10 F12A 1.25(3) . ?
C10 F12 1.32(3) . ?
C10 F10 1.371(19) . ?
C10 F11 1.497(18) . ?
F10 F10A 0.84(3) . ?
F10 F11A 1.63(4) . ?
F11 F11A 0.67(2) . ?
F12 F12A 0.70(4) . ?
F12A F10A 1.45(3) . ?
O01 N1 1.269(7) . ?
N1 C07 1.361(9) . ?
N1 C01 1.555(11) . ?
C01 C04 1.442(16) . ?
C01 C03 1.510(15) . ?
C01 C02 1.589(13) . ?
C04 C05 1.31(2) . ?
C04 N2 1.500(12) . ?
C04 C06 1.79(5) . ?
N2 O02 1.230(8) . ?
N2 C07 1.315(10) . ?
C07 C08 1.422(10) . ?
C08 C010 1.377(9) . ?
C08 C09 1.415(8) . ?
C09 N3 1.307(8) . ?
N3 N4 1.367(7) . ?
N4 C010 1.335(8) . ?
N4 C041 1.457(11) . ?
C041 C042 1.102(16) . ?
C042 C043 1.547(18) . ?
C043 C044 1.230(17) . ?
