#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306240.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_4306240
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                98.807(2)
_cell_angle_beta                 96.408(2)
_cell_angle_gamma                112.541(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0009(16)
_cell_length_b                   13.3437(19)
_cell_length_c                   13.4475(19)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.53
_cell_volume                     1770.1(4)
_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      175(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0702
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13809
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0664P)²+1.2409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4256
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_40.cif
_cod_data_source_block           C8an175
_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               4306240
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 0.03135(16) Uani 1 2 d S . .
O1 O 0.37286(19) 0.47255(16) 0.37368(15) 0.0385(5) Uani 1 1 d . . .
C1 C 0.2077(4) 0.4829(3) 0.2560(3) 0.0521(9) Uani 1 1 d . . .
F1 F 0.2886(14) 0.5395(11) 0.2000(11) 0.103(6) Uani 0.50 1 d P . .
F2 F 0.1213(18) 0.5100(15) 0.2460(12) 0.128(7) Uani 0.50 1 d P . .
F3 F 0.1559(9) 0.3690(9) 0.2100(8) 0.0554(18) Uani 0.50 1 d P . .
F1A F 0.2943(14) 0.5230(13) 0.1969(12) 0.097(5) Uani 0.50 1 d P . .
F2A F 0.1065(12) 0.5274(10) 0.2474(10) 0.067(2) Uani 0.50 1 d P . .
F3A F 0.1544(16) 0.3892(13) 0.2206(11) 0.139(7) Uani 0.50 1 d P . .
C2 C 0.2809(3) 0.5062(2) 0.3661(2) 0.0384(7) Uani 1 1 d . . .
C3 C 0.2403(3) 0.5601(3) 0.4434(2) 0.0460(8) Uani 1 1 d . . .
H3A H 0.1686 0.5811 0.4262 0.068(11) Uiso 1 1 calc R . .
C4 C 0.3014(3) 0.5842(2) 0.5450(2) 0.0391(7) Uani 1 1 d . . .
C5 C 0.2548(4) 0.6489(4) 0.6251(3) 0.0583(10) Uani 1 1 d . . .
F4 F 0.1677(12) 0.6818(10) 0.5923(9) 0.102(4) Uani 0.50 1 d P . .
F5 F 0.3659(10) 0.7474(10) 0.6720(9) 0.089(3) Uani 0.50 1 d P . .
F6 F 0.2280(15) 0.6025(11) 0.7010(11) 0.081(4) Uani 0.50 1 d P . .
F4A F 0.2556(17) 0.6158(15) 0.7099(11) 0.106(6) Uani 0.50 1 d P . .
F5A F 0.3067(15) 0.7482(8) 0.6327(11) 0.137(6) Uani 0.50 1 d P . .
F6A F 0.1170(12) 0.6185(9) 0.5940(10) 0.103(4) Uani 0.50 1 d P . .
O2 O 0.39425(19) 0.56058(16) 0.58214(15) 0.0386(5) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 1.0000 0.03845(17) Uani 1 2 d S . .
O3 O 0.9680(2) 0.85870(16) 1.04384(15) 0.0414(5) Uani 1 1 d . . .
C6 C 0.9671(5) 0.6841(3) 1.0479(3) 0.0586(10) Uani 1 1 d . . .
F7 F 0.8418(16) 0.6502(12) 1.0586(12) 0.114(7) Uani 0.50 1 d P . .
F8 F 0.9827(15) 0.6063(10) 0.9860(10) 0.071(3) Uani 0.50 1 d P . .
F9 F 1.0435(16) 0.7014(16) 1.1469(13) 0.095(5) Uani 0.50 1 d P . .
F7A F 0.9906(15) 0.6926(13) 1.1409(9) 0.070(3) Uani 0.50 1 d P . .
F8A F 0.8356(14) 0.6374(12) 1.0215(12) 0.095(5) Uani 0.50 1 d P . .
F9A F 1.0068(18) 0.6086(13) 1.0063(12) 0.113(6) Uani 0.50 1 d P . .
C7 C 1.0205(3) 0.7946(2) 1.0128(2) 0.0411(7) Uani 1 1 d . . .
C8 C 1.1222(3) 0.8142(3) 0.9553(2) 0.0470(8) Uani 1 1 d . . .
H8A H 1.1522 0.7574 0.9363 0.066(11) Uiso 1 1 calc R . .
C9 C 1.1801(3) 0.9131(3) 0.9256(2) 0.0381(7) Uani 1 1 d . . .
C10 C 1.2976(4) 0.9321(3) 0.8689(3) 0.0529(9) Uani 1 1 d . . .
F10 F 1.265(2) 0.9415(18) 0.7894(13) 0.112(6) Uani 0.50 1 d P . .
F11 F 1.3990(14) 1.0319(11) 0.9041(13) 0.101(5) Uani 0.50 1 d P . .
F12 F 1.3494(18) 0.859(2) 0.8725(18) 0.086(5) Uani 0.50 1 d P . .
F10A F 1.327(2) 0.8459(17) 0.8502(19) 0.100(6) Uani 0.50 1 d P . .
F11A F 1.2708(17) 0.9466(11) 0.7657(11) 0.066(2) Uani 0.50 1 d P . .
F12A F 1.4029(12) 1.0108(14) 0.9267(13) 0.110(6) Uani 0.50 1 d P . .
O4 O 1.1499(2) 0.99580(16) 0.93901(15) 0.0393(5) Uani 1 1 d . . .
O01 O 0.59511(19) 0.68146(17) 0.48133(15) 0.0422(5) Uani 1 1 d . . .
N1 N 0.7202(2) 0.73219(19) 0.47406(18) 0.0369(6) Uani 1 1 d . . .
C01 C 0.7614(3) 0.7483(2) 0.3730(2) 0.0395(7) Uani 1 1 d . . .
C02 C 0.6892(4) 0.6418(3) 0.2914(2) 0.0501(8) Uani 1 1 d . . .
H02A H 0.5936 0.6258 0.2762 0.056(10) Uiso 1 1 calc R . .
H02B H 0.7007 0.5802 0.3165 0.058(10) Uiso 1 1 calc R . .
H02C H 0.7268 0.6508 0.2290 0.058(10) Uiso 1 1 calc R . .
C03 C 0.7219(4) 0.8398(3) 0.3443(3) 0.0528(8) Uani 1 1 d . . .
H03A H 0.6242 0.8108 0.3251 0.080(13) Uiso 1 1 calc R . .
H03B H 0.7627 0.8645 0.2864 0.070(12) Uiso 1 1 calc R . .
H03C H 0.7535 0.9027 0.4030 0.072(12) Uiso 1 1 calc R . .
C04 C 0.9149(3) 0.7854(2) 0.4038(2) 0.0388(7) Uani 1 1 d . . .
C05 C 0.9599(3) 0.6900(3) 0.3960(2) 0.0471(8) Uani 1 1 d . . .
H05A H 1.0574 0.7199 0.4174 0.063(11) Uiso 1 1 calc R . .
H05B H 0.9343 0.6479 0.3250 0.055(9) Uiso 1 1 calc R . .
H05C H 0.9168 0.6408 0.4407 0.064(10) Uiso 1 1 calc R . .
C06 C 0.9998(3) 0.8748(3) 0.3530(3) 0.0495(8) Uani 1 1 d . . .
H06A H 1.0948 0.8932 0.3770 0.069(11) Uiso 1 1 calc R . .
H06B H 0.9820 0.9413 0.3708 0.057(10) Uiso 1 1 calc R . .
H06C H 0.9774 0.8478 0.2786 0.052(9) Uiso 1 1 calc R . .
N2 N 0.9350(2) 0.83165(19) 0.51640(18) 0.0359(6) Uani 1 1 d . . .
O02 O 1.0515(2) 0.89042(18) 0.57068(16) 0.0460(5) Uani 1 1 d . . .
C07 C 0.8200(3) 0.7926(2) 0.5531(2) 0.0343(6) Uani 1 1 d . . .
C08 C 0.8082(3) 0.8146(2) 0.6589(2) 0.0335(6) Uani 1 1 d . B .
C09 C 0.9089(3) 0.8800(2) 0.7445(2) 0.0361(7) Uani 1 1 d . . .
H09A H 1.0009 0.9175 0.7414 0.053(9) Uiso 1 1 calc R . .
N4 N 0.7259(2) 0.8177(2) 0.80057(19) 0.0436(6) Uani 1 1 d . B .
N3 N 0.8595(2) 0.8830(2) 0.83002(18) 0.0388(6) Uani 1 1 d . . .
C041 C 0.6380(4) 0.7974(3) 0.8764(3) 0.0597(10) Uani 1 1 d D . .
H04A H 0.5582 0.8105 0.8518 0.072 Uiso 1 1 calc R A 1
H04B H 0.6861 0.8524 0.9412 0.072 Uiso 1 1 calc R A 1
C042 C 0.5910(15) 0.6816(11) 0.8991(12) 0.121(8) Uani 0.50 1 d PD B 1
H04C H 0.6685 0.6623 0.9136 0.145 Uiso 0.50 1 calc PR B 1
H04D H 0.5277 0.6265 0.8389 0.145 Uiso 0.50 1 calc PR B 1
C043 C 0.5218(16) 0.6795(14) 0.9919(12) 0.125(6) Uani 0.50 1 d PD B 1
H04E H 0.5555 0.6427 1.0400 0.150 Uiso 0.50 1 calc PR B 1
H04F H 0.5445 0.7566 1.0279 0.150 Uiso 0.50 1 calc PR B 1
C044 C 0.3748(16) 0.6200(18) 0.9617(11) 0.185(9) Uani 0.50 1 d PD B 1
H04G H 0.3344 0.6162 1.0231 0.278 Uiso 0.50 1 calc PR B 1
H04H H 0.3522 0.5445 0.9234 0.278 Uiso 0.50 1 calc PR B 1
H04I H 0.3403 0.6596 0.9185 0.278 Uiso 0.50 1 calc PR B 1
C04C C 0.5580(10) 0.6820(10) 0.8668(8) 0.056(3) Uani 0.50 1 d P B 2
H04C H 0.6182 0.6440 0.8785 0.067 Uiso 0.50 1 calc PR B 2
H04D H 0.5072 0.6509 0.7957 0.067 Uiso 0.50 1 calc PR B 2
C04B C 0.4582(9) 0.6556(12) 0.9407(7) 0.071(3) Uani 0.50 1 d PD B 2
H04P H 0.4035 0.6990 0.9333 0.085 Uiso 0.50 1 calc PR B 2
H04O H 0.3968 0.5760 0.9194 0.085 Uiso 0.50 1 calc PR B 2
C04A C 0.5186(14) 0.6788(14) 1.0513(8) 0.127(6) Uani 0.50 1 d PD B 2
H04U H 0.4511 0.6786 1.0932 0.190 Uiso 0.50 1 calc PR B 2
H04I H 0.5944 0.7517 1.0697 0.190 Uiso 0.50 1 calc PR B 2
H04V H 0.5499 0.6214 1.0636 0.190 Uiso 0.50 1 calc PR B 2
C010 C 0.6923(3) 0.7767(2) 0.6999(2) 0.0421(7) Uani 1 1 d . . .
H01A H 0.6048 0.7299 0.6628 0.042(8) Uiso 1 1 calc R B .
C1S C 0.6606(8) 1.0540(8) 0.7728(7) 0.169(3) Uani 1 1 d . . .
H1SA H 0.6729 1.0639 0.8475 0.254 Uiso 1 1 calc R . .
H1SB H 0.7436 1.0573 0.7504 0.254 Uiso 1 1 calc R . .
H1SC H 0.5877 0.9817 0.7411 0.254 Uiso 1 1 calc R . .
C2S C 0.6291(10) 1.1378(12) 0.7437(12) 0.244(8) Uani 1 1 d . . .
H2SA H 0.7004 1.2114 0.7775 0.293 Uiso 1 1 calc R . .
H2SB H 0.5437 1.1337 0.7638 0.293 Uiso 1 1 calc R . .
C3S C 0.6150(12) 1.1200(14) 0.6173(17) 0.332(15) Uani 1 1 d . . .
H3SA H 0.5834 1.1738 0.5931 0.398 Uiso 1 1 calc R . .
H3SB H 0.7038 1.1340 0.5987 0.398 Uiso 1 1 calc R . .
C4S C 0.5247(18) 1.0118(15) 0.5699(13) 0.272(10) Uani 1 1 d . . .
H4SA H 0.4430 0.9937 0.6004 0.327 Uiso 1 1 calc R . .
H4SB H 0.5652 0.9599 0.5851 0.327 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 179.999(1) . 2_666 ?
O1 Cu1 O2 90.75(8) . . ?
O1 Cu1 O2 89.25(8) 2_666 . ?
O1 Cu1 O2 89.25(8) . 2_666 ?
O1 Cu1 O2 90.75(8) 2_666 2_666 ?
O2 Cu1 O2 180.0 . 2_666 ?
O1 Cu1 O01 86.26(7) . . ?
O1 Cu1 O01 93.75(7) 2_666 . ?
O2 Cu1 O01 81.50(8) . . ?
O2 Cu1 O01 98.50(8) 2_666 . ?
O1 Cu1 O01 93.75(7) . 2_666 ?
O1 Cu1 O01 86.25(7) 2_666 2_666 ?
O2 Cu1 O01 98.50(8) . 2_666 ?
O2 Cu1 O01 81.50(8) 2_666 2_666 ?
O01 Cu1 O01 180.0 . 2_666 ?
C2 O1 Cu1 125.34(18) . . ?
F3A C1 F2 101.6(13) . . ?
F3A C1 F1A 104.7(11) . . ?
F2 C1 F1A 111.8(11) . . ?
F3A C1 F1 113.3(11) . . ?
F2 C1 F1 102.7(12) . . ?
F1A C1 F1 10.9(12) . . ?
F3A C1 F3 6.2(11) . . ?
F2 C1 F3 107.0(10) . . ?
F1A C1 F3 99.6(8) . . ?
F1 C1 F3 108.7(8) . . ?
F3A C1 F2A 106.7(10) . . ?
F2 C1 F2A 5.1(13) . . ?
F1A C1 F2A 109.7(9) . . ?
F1 C1 F2A 100.1(9) . . ?
F3 C1 F2A 112.1(7) . . ?
F3A C1 C2 112.1(8) . . ?
F2 C1 C2 115.7(8) . . ?
F1A C1 C2 110.1(8) . . ?
F1 C1 C2 110.9(7) . . ?
F3 C1 C2 111.4(5) . . ?
F2A C1 C2 113.1(6) . . ?
O1 C2 C3 128.3(3) . . ?
O1 C2 C1 113.5(3) . . ?
C3 C2 C1 118.2(3) . . ?
O1 C2 Cu1 33.84(13) . . ?
C3 C2 Cu1 94.60(19) . . ?
C1 C2 Cu1 147.1(2) . . ?
C2 C3 C4 121.7(3) . . ?
O2 C4 C3 128.1(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 118.4(3) . . ?
O2 C4 Cu1 34.48(13) . . ?
C3 C4 Cu1 93.99(19) . . ?
C5 C4 Cu1 147.1(2) . . ?
F5A C5 F4 70.8(8) . . ?
F5A C5 F4A 115.5(11) . . ?
F4 C5 F4A 121.7(11) . . ?
F5A C5 F6 123.8(9) . . ?
F4 C5 F6 113.1(10) . . ?
F4A C5 F6 12.8(14) . . ?
F5A C5 F5 34.6(9) . . ?
F4 C5 F5 103.8(8) . . ?
F4A C5 F5 89.7(10) . . ?
F6 C5 F5 101.4(9) . . ?
F5A C5 F6A 105.5(9) . . ?
F4 C5 F6A 35.3(7) . . ?
F4A C5 F6A 100.6(10) . . ?
F6 C5 F6A 88.5(10) . . ?
F5 C5 F6A 135.7(6) . . ?
F5A C5 C4 113.5(6) . . ?
F4 C5 C4 116.9(6) . . ?
F4A C5 C4 112.1(9) . . ?
F6 C5 C4 112.6(7) . . ?
F5 C5 C4 107.1(6) . . ?
F6A C5 C4 108.4(6) . . ?
F6A F4 C5 81.9(16) . . ?
F6A F4 F5A 133(2) . . ?
C5 F4 F5A 52.8(6) . . ?
F5A F5 C5 59.3(12) . . ?
F5 F5A C5 86.1(17) . . ?
F5 F5A F4 139(2) . . ?
C5 F5A F4 56.4(6) . . ?
F4 F6A C5 62.8(13) . . ?
C4 O2 Cu1 124.63(19) . . ?
O4 Cu2 O4 179.998(1) 2_777 . ?
O4 Cu2 O3 92.20(8) 2_777 2_777 ?
O4 Cu2 O3 87.80(8) . 2_777 ?
O4 Cu2 O3 87.80(8) 2_777 . ?
O4 Cu2 O3 92.20(8) . . ?
O3 Cu2 O3 179.997(2) 2_777 . ?
O4 Cu2 N3 95.07(8) 2_777 . ?
O4 Cu2 N3 84.93(8) . . ?
O3 Cu2 N3 93.53(8) 2_777 . ?
O3 Cu2 N3 86.47(8) . . ?
O4 Cu2 N3 84.93(8) 2_777 2_777 ?
O4 Cu2 N3 95.07(8) . 2_777 ?
O3 Cu2 N3 86.47(8) 2_777 2_777 ?
O3 Cu2 N3 93.53(8) . 2_777 ?
N3 Cu2 N3 179.999(1) . 2_777 ?
C7 O3 Cu2 123.6(2) . . ?
F7A C6 F7 84.7(10) . . ?
F7A C6 F9A 106.6(10) . . ?
F7 C6 F9A 117.4(11) . . ?
F7A C6 F8A 105.3(11) . . ?
F7 C6 F8A 21.5(12) . . ?
F9A C6 F8A 104.8(11) . . ?
F7A C6 F8 120.2(10) . . ?
F7 C6 F8 109.5(9) . . ?
F9A C6 F8 15.2(13) . . ?
F8A C6 F8 93.5(10) . . ?
F7A C6 F9 21.9(13) . . ?
F7 C6 F9 106.3(11) . . ?
F9A C6 F9 93.4(11) . . ?
F8A C6 F9 126.3(10) . . ?
F8 C6 F9 108.5(10) . . ?
F7A C6 C7 114.6(8) . . ?
F7 C6 C7 113.8(7) . . ?
F9A C6 C7 115.6(8) . . ?
F8A C6 C7 109.1(8) . . ?
F8 C6 C7 111.2(7) . . ?
F9 C6 C7 107.2(9) . . ?
C6 F7 F7A 45.7(8) . . ?
F7A F9 C6 58(3) . . ?
F9 F7A C6 100(3) . . ?
F9 F7A F7 149(4) . . ?
C6 F7A F7 49.7(7) . . ?
O3 C7 C8 127.9(3) . . ?
O3 C7 C6 113.6(3) . . ?
C8 C7 C6 118.4(3) . . ?
O3 C7 Cu2 35.07(14) . . ?
C8 C7 Cu2 93.17(19) . . ?
C6 C7 Cu2 148.3(2) . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 Cu2 60.82(16) . . ?
C7 C8 Cu2 61.48(16) . . ?
O4 C9 C8 128.3(3) . . ?
O4 C9 C10 112.3(3) . . ?
C8 C9 C10 119.3(3) . . ?
O4 C9 Cu2 34.08(13) . . ?
C8 C9 Cu2 94.32(19) . . ?
C10 C9 Cu2 146.3(2) . . ?
F10 C10 F12A 118.8(13) . . ?
F10 C10 F10A 102.6(15) . . ?
F12A C10 F10A 106.1(12) . . ?
F10 C10 F12 115.4(14) . . ?
F12A C10 F12 92.4(13) . . ?
F10A C10 F12 14.9(18) . . ?
F10 C10 F11 99.5(15) . . ?
F12A C10 F11 19.8(16) . . ?
F10A C10 F11 117.8(12) . . ?
F12 C10 F11 106.3(11) . . ?
F10 C10 F11A 6.4(16) . . ?
F12A C10 F11A 114.7(12) . . ?
F10A C10 F11A 99.7(12) . . ?
F12 C10 F11A 111.7(13) . . ?
F11 C10 F11A 96.0(10) . . ?
F10 C10 C9 107.9(10) . . ?
F12A C10 C9 108.2(8) . . ?
F10A C10 C9 113.5(11) . . ?
F12 C10 C9 113.7(11) . . ?
F11 C10 C9 113.4(6) . . ?
F11A C10 C9 114.3(7) . . ?
C9 O4 Cu2 124.5(2) . . ?
N1 O01 Cu1 123.68(17) . . ?
O01 N1 C07 124.8(2) . . ?
O01 N1 C01 121.8(2) . . ?
C07 N1 C01 112.2(2) . . ?
N1 C01 C02 110.8(2) . . ?
N1 C01 C03 106.1(2) . . ?
C02 C01 C03 110.0(3) . . ?
N1 C01 C04 100.1(2) . . ?
C02 C01 C04 115.3(3) . . ?
C03 C01 C04 113.7(3) . . ?
N2 C04 C06 109.6(2) . . ?
N2 C04 C05 105.7(2) . . ?
C06 C04 C05 110.8(3) . . ?
N2 C04 C01 100.2(2) . . ?
C06 C04 C01 115.1(3) . . ?
C05 C04 C01 114.4(3) . . ?
O02 N2 C07 125.4(2) . . ?
O02 N2 C04 121.9(2) . . ?
C07 N2 C04 112.2(2) . . ?
N1 C07 N2 108.1(2) . . ?
N1 C07 C08 126.4(3) . . ?
N2 C07 C08 125.5(2) . . ?
C010 C08 C09 103.8(2) . . ?
C010 C08 C07 127.4(3) . . ?
C09 C08 C07 128.7(3) . . ?
N3 C09 C08 111.6(3) . . ?
C010 N4 N3 111.7(2) . . ?
C010 N4 C041 127.5(3) . . ?
N3 N4 C041 120.7(2) . . ?
C09 N3 N4 105.1(2) . . ?
C09 N3 Cu2 122.70(19) . . ?
N4 N3 Cu2 132.13(17) . . ?
C04C C041 N4 112.3(5) . . ?
C04C C041 C042 20.6(8) . . ?
N4 C041 C042 115.1(5) . . ?
C041 C042 C043 108.9(10) . . ?
C044 C043 C042 111.7(14) . . ?
C041 C04C C04B 114.8(10) . . ?
C04A C04B C04C 115.8(9) . . ?
N4 C010 C08 107.8(3) . . ?
C1S C2S C3S 107.5(12) . . ?
C4S C3S C2S 110.3(9) . . ?
C3S C4S C4S 114.8(15) . 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 1.9652(19) . ?
Cu1 O1 1.9653(19) 2_666 ?
Cu1 O2 1.990(2) . ?
Cu1 O2 1.990(2) 2_666 ?
Cu1 O01 2.307(2) . ?
Cu1 O01 2.307(2) 2_666 ?
O1 C2 1.254(4) . ?
C1 F3A 1.153(15) . ?
C1 F2 1.141(16) . ?
C1 F1A 1.317(13) . ?
C1 F1 1.319(13) . ?
C1 F3 1.410(12) . ?
C1 F2A 1.451(14) . ?
C1 C2 1.529(5) . ?
C2 C3 1.386(4) . ?
C3 C4 1.386(4) . ?
C4 O2 1.254(4) . ?
C4 C5 1.531(5) . ?
C5 F5A 1.207(10) . ?
C5 F4 1.262(11) . ?
C5 F4A 1.286(14) . ?
C5 F6 1.278(12) . ?
C5 F5 1.401(11) . ?
C5 F6A 1.404(12) . ?
F4 F6A 0.820(15) . ?
F4 F5A 1.431(17) . ?
F5 F5A 0.796(17) . ?
Cu2 O4 1.9377(19) 2_777 ?
Cu2 O4 1.9377(19) . ?
Cu2 O3 1.976(2) 2_777 ?
Cu2 O3 1.976(2) . ?
Cu2 N3 2.514(2) . ?
Cu2 N3 2.514(2) 2_777 ?
O3 C7 1.250(4) . ?
C6 F7A 1.228(13) . ?
C6 F7 1.309(17) . ?
C6 F9A 1.317(15) . ?
C6 F8A 1.317(16) . ?
C6 F8 1.305(15) . ?
C6 F9 1.429(16) . ?
C6 C7 1.534(5) . ?
F7 F7A 1.71(2) . ?
F9 F7A 0.54(3) . ?
C7 C8 1.395(5) . ?
C8 C9 1.372(5) . ?
C9 O4 1.262(3) . ?
C9 C10 1.531(5) . ?
C10 F10 1.131(18) . ?
C10 F12A 1.291(14) . ?
C10 F10A 1.305(18) . ?
C10 F12 1.312(19) . ?
C10 F11 1.338(14) . ?
C10 F11A 1.445(15) . ?
O01 N1 1.303(3) . ?
N1 C07 1.336(4) . ?
N1 C01 1.500(4) . ?
C01 C02 1.523(4) . ?
C01 C03 1.530(4) . ?
C01 C04 1.552(4) . ?
C04 N2 1.503(4) . ?
C04 C06 1.516(4) . ?
C04 C05 1.526(4) . ?
N2 O02 1.279(3) . ?
N2 C07 1.352(4) . ?
C07 C08 1.439(4) . ?
C08 C010 1.390(4) . ?
C08 C09 1.407(4) . ?
C09 N3 1.328(4) . ?
N4 C010 1.332(4) . ?
N4 N3 1.363(3) . ?
N4 C041 1.468(4) . ?
C041 C04C 1.427(12) . ?
C041 C042 1.521(10) . ?
C042 C043 1.531(10) . ?
C043 C044 1.476(10) . ?
C04C C04B 1.539(15) . ?
C04B C04A 1.493(9) . ?
C1S C2S 1.387(11) . ?
C2S C3S 1.66(2) . ?
C3S C4S 1.40(3) . ?
C4S C4S 1.84(3) 2_676 ?
