#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306239.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_4306239
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                99.021(10)
_cell_angle_beta                 96.207(10)
_cell_angle_gamma                112.790(10)
_cell_formula_units_Z            2
_cell_length_a                   10.955(7)
_cell_length_b                   13.281(8)
_cell_length_c                   13.411(8)
_cell_measurement_reflns_used    3221
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.34
_cell_volume                     1745.8(19)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17143
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7078
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                5191
_reflns_number_total             7078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_39.cif
_cod_data_source_block           c8an155
_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        1746.0(18)
_cod_database_code               4306239
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 0.02662(17) Uani 1 2 d S . .
O1 O 0.3705(2) 0.47231(19) 0.37422(18) 0.0325(6) Uani 1 1 d . . .
C1 C 0.2064(5) 0.4840(4) 0.2571(3) 0.0453(10) Uani 1 1 d . . .
F1 F 0.2859(14) 0.5394(10) 0.1999(12) 0.077(5) Uani 0.50 1 d P . .
F2 F 0.120(2) 0.5136(19) 0.2470(15) 0.115(8) Uani 0.50 1 d P . .
F3 F 0.1572(18) 0.3773(15) 0.2100(12) 0.055(3) Uani 0.50 1 d P . .
F1A F 0.2968(17) 0.5255(14) 0.1984(12) 0.092(5) Uani 0.50 1 d P . .
F2A F 0.1052(15) 0.5266(14) 0.2484(13) 0.059(3) Uani 0.50 1 d P . .
F3A F 0.146(2) 0.3771(17) 0.2216(15) 0.118(7) Uani 0.50 1 d P . .
C2 C 0.2787(4) 0.5065(3) 0.3667(3) 0.0328(8) Uani 1 1 d . . .
C3 C 0.2385(4) 0.5612(3) 0.4441(3) 0.0393(9) Uani 1 1 d . . .
H3A H 0.1675 0.5834 0.4272 0.059(13) Uiso 1 1 calc R . .
C4 C 0.2992(4) 0.5842(3) 0.5453(3) 0.0340(8) Uani 1 1 d . . .
C5 C 0.2533(5) 0.6510(5) 0.6265(4) 0.0555(12) Uani 1 1 d . . .
F4 F 0.1650(17) 0.6821(12) 0.5929(13) 0.092(5) Uani 0.50 1 d P . .
F5 F 0.3641(15) 0.7490(14) 0.6720(14) 0.087(5) Uani 0.50 1 d P . .
F6 F 0.2275(16) 0.6014(14) 0.7021(10) 0.072(4) Uani 0.50 1 d P . .
F4A F 0.2519(18) 0.6211(17) 0.7127(12) 0.099(6) Uani 0.50 1 d P . .
F5A F 0.310(2) 0.7502(12) 0.6361(15) 0.140(9) Uani 0.50 1 d P . .
F6A F 0.1147(17) 0.6211(11) 0.5953(14) 0.095(5) Uani 0.50 1 d P . .
O2 O 0.3917(3) 0.5606(2) 0.58321(18) 0.0356(6) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 1.0000 0.03381(19) Uani 1 2 d S . .
O3 O 0.9688(3) 0.8590(2) 1.04363(18) 0.0359(6) Uani 1 1 d . . .
C6 C 0.9695(6) 0.6840(4) 1.0469(4) 0.0515(12) Uani 1 1 d . . .
F7 F 0.843(3) 0.650(2) 1.0594(14) 0.096(7) Uani 0.50 1 d P . .
F8 F 0.9843(17) 0.6071(11) 0.9832(12) 0.057(3) Uani 0.50 1 d P . .
F9 F 1.041(3) 0.7012(18) 1.1407(15) 0.085(6) Uani 0.50 1 d P . .
F7A F 0.992(3) 0.6905(17) 1.1431(13) 0.080(7) Uani 0.50 1 d P . .
F8A F 0.833(3) 0.637(2) 1.0203(14) 0.081(5) Uani 0.50 1 d P . .
F9A F 1.008(2) 0.6062(14) 1.0072(12) 0.091(6) Uani 0.50 1 d P . .
C7 C 1.0218(4) 0.7949(3) 1.0124(3) 0.0373(9) Uani 1 1 d . . .
C8 C 1.1243(4) 0.8150(3) 0.9549(3) 0.0417(10) Uani 1 1 d . . .
H8A H 1.1548 0.7581 0.9357 0.056(12) Uiso 1 1 calc R . .
C9 C 1.1824(4) 0.9148(3) 0.9255(3) 0.0332(8) Uani 1 1 d . . .
C10 C 1.3021(5) 0.9355(4) 0.8694(3) 0.0467(11) Uani 1 1 d . . .
F10 F 1.267(3) 0.9448(19) 0.7869(15) 0.090(6) Uani 0.50 1 d P . .
F11 F 1.3989(13) 1.0330(9) 0.9081(14) 0.081(5) Uani 0.50 1 d P . .
F12 F 1.352(2) 0.859(2) 0.877(2) 0.069(5) Uani 0.50 1 d P . .
F10A F 1.337(3) 0.852(2) 0.850(2) 0.074(6) Uani 0.50 1 d P . .
F11A F 1.275(2) 0.9488(13) 0.7658(14) 0.057(3) Uani 0.50 1 d P . .
F12A F 1.4122(17) 1.0215(16) 0.9243(16) 0.113(6) Uani 0.50 1 d P . .
O4 O 1.1514(2) 0.9973(2) 0.93872(18) 0.0334(6) Uani 1 1 d . . .
O01 O 0.5935(2) 0.6791(2) 0.48225(19) 0.0401(6) Uani 1 1 d . . .
N1 N 0.7186(3) 0.7302(3) 0.4745(2) 0.0345(7) Uani 1 1 d . . .
C01 C 0.7604(4) 0.7475(3) 0.3729(3) 0.0372(9) Uani 1 1 d . . .
C02 C 0.6870(4) 0.6402(3) 0.2909(3) 0.0438(10) Uani 1 1 d . . .
H02A H 0.5910 0.6244 0.2758 0.063(14) Uiso 1 1 calc R . .
H02B H 0.6978 0.5781 0.3158 0.064(14) Uiso 1 1 calc R . .
H02C H 0.7249 0.6491 0.2283 0.055(12) Uiso 1 1 calc R . .
C03 C 0.7202(5) 0.8391(4) 0.3447(3) 0.0481(11) Uani 1 1 d . . .
H03A H 0.6219 0.8093 0.3255 0.075(15) Uiso 1 1 calc R . .
H03B H 0.7612 0.8643 0.2867 0.070(15) Uiso 1 1 calc R . .
H03C H 0.7517 0.9022 0.4039 0.059(13) Uiso 1 1 calc R . .
C04 C 0.9143(4) 0.7851(3) 0.4031(3) 0.0348(8) Uani 1 1 d . . .
C05 C 0.9600(4) 0.6896(3) 0.3948(3) 0.0410(10) Uani 1 1 d . . .
H05A H 1.0580 0.7203 0.4163 0.031(10) Uiso 1 1 calc R . .
H05B H 0.9346 0.6475 0.3234 0.055(12) Uiso 1 1 calc R . .
H05C H 0.9165 0.6398 0.4392 0.043(11) Uiso 1 1 calc R . .
C06 C 0.9995(4) 0.8755(3) 0.3521(3) 0.0424(10) Uani 1 1 d . . .
H06A H 1.0952 0.8944 0.3758 0.039(11) Uiso 1 1 calc R . .
H06B H 0.9817 0.9423 0.3702 0.037(10) Uiso 1 1 calc R . .
H06C H 0.9767 0.8482 0.2773 0.049(12) Uiso 1 1 calc R . .
N2 N 0.9356(3) 0.8312(2) 0.5162(2) 0.0331(7) Uani 1 1 d . . .
O02 O 1.0522(3) 0.8909(2) 0.5702(2) 0.0404(6) Uani 1 1 d . . .
C07 C 0.8196(4) 0.7909(3) 0.5525(3) 0.0317(8) Uani 1 1 d . . .
C08 C 0.8085(4) 0.8138(3) 0.6592(3) 0.0307(8) Uani 1 1 d . B .
C09 C 0.9097(4) 0.8791(3) 0.7444(3) 0.0303(8) Uani 1 1 d . . .
H09A H 1.0021 0.9169 0.7412 0.024(9) Uiso 1 1 calc R . .
N4 N 0.7259(3) 0.8158(3) 0.8014(2) 0.0362(7) Uani 1 1 d . B .
N3 N 0.8598(3) 0.8815(2) 0.8305(2) 0.0342(7) Uani 1 1 d . . .
C041 C 0.6385(4) 0.7946(4) 0.8781(3) 0.0493(11) Uani 1 1 d D . .
H04A H 0.5578 0.8071 0.8544 0.059 Uiso 1 1 calc R A 1
H04B H 0.6872 0.8498 0.9432 0.059 Uiso 1 1 calc R A 1
C042 C 0.593(2) 0.6782(11) 0.8997(12) 0.107(8) Uani 0.50 1 d PD B 1
H04C H 0.6708 0.6584 0.9107 0.128 Uiso 0.50 1 calc PR B 1
H04D H 0.5263 0.6229 0.8404 0.128 Uiso 0.50 1 calc PR B 1
C043 C 0.5287(17) 0.6764(19) 0.9964(15) 0.142(9) Uani 0.50 1 d PD B 1
H04E H 0.5468 0.6245 1.0350 0.170 Uiso 0.50 1 calc PR B 1
H04F H 0.5684 0.7521 1.0416 0.170 Uiso 0.50 1 calc PR B 1
C044 C 0.3783(18) 0.639(2) 0.9643(14) 0.159(9) Uani 0.50 1 d PD B 1
H04G H 0.3363 0.6347 1.0253 0.239 Uiso 0.50 1 calc PR B 1
H04H H 0.3401 0.5648 0.9179 0.239 Uiso 0.50 1 calc PR B 1
H04I H 0.3611 0.6924 0.9288 0.239 Uiso 0.50 1 calc PR B 1
C04C C 0.5540(14) 0.6773(11) 0.8655(10) 0.046(3) Uani 0.50 1 d P B 2
H04C H 0.6120 0.6365 0.8733 0.055 Uiso 0.50 1 calc PR B 2
H04D H 0.5004 0.6486 0.7949 0.055 Uiso 0.50 1 calc PR B 2
C04B C 0.4557(13) 0.6517(12) 0.9436(9) 0.058(3) Uani 0.50 1 d P B 2
H04P H 0.4023 0.6966 0.9380 0.069 Uiso 0.50 1 calc PR B 2
H04O H 0.3920 0.5720 0.9218 0.069 Uiso 0.50 1 calc PR B 2
C04A C 0.5104(16) 0.6710(15) 1.0449(11) 0.105(6) Uani 0.50 1 d P B 2
H04U H 0.4427 0.6709 1.0870 0.157 Uiso 0.50 1 calc PR B 2
H04I H 0.5878 0.7439 1.0645 0.157 Uiso 0.50 1 calc PR B 2
H04V H 0.5402 0.6122 1.0559 0.157 Uiso 0.50 1 calc PR B 2
C010 C 0.6917(4) 0.7745(3) 0.7007(3) 0.0379(9) Uani 1 1 d . . .
H01A H 0.6036 0.7269 0.6636 0.064(14) Uiso 1 1 calc R B .
C1S C 0.6624(7) 1.0515(7) 0.7741(7) 0.132(3) Uani 1 1 d . . .
H1SA H 0.6741 1.0638 0.8492 0.198 Uiso 1 1 calc R . .
H1SB H 0.7464 1.0549 0.7527 0.198 Uiso 1 1 calc R . .
H1SC H 0.5898 0.9778 0.7434 0.198 Uiso 1 1 calc R . .
C2S C 0.6283(9) 1.1373(10) 0.7403(9) 0.180(6) Uani 1 1 d . . .
H2SA H 0.6990 1.2121 0.7743 0.216 Uiso 1 1 calc R . .
H2SB H 0.5419 1.1324 0.7597 0.216 Uiso 1 1 calc R . .
C3S C 0.6159(10) 1.1213(10) 0.6199(12) 0.208(8) Uani 1 1 d . . .
H3SA H 0.7053 1.1335 0.6022 0.249 Uiso 1 1 calc R . .
H3SB H 0.5896 1.1788 0.5976 0.249 Uiso 1 1 calc R . .
C4S C 0.5138(15) 1.0060(13) 0.5608(11) 0.220(8) Uani 1 1 d . . .
H4SA H 0.5466 0.9493 0.5761 0.264 Uiso 1 1 calc R . .
H4SB H 0.4276 0.9895 0.5855 0.264 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 90.13(11) . 2_666 ?
O1 Cu1 O2 89.87(11) 2_666 2_666 ?
O1 Cu1 O2 89.87(11) . . ?
O1 Cu1 O2 90.13(11) 2_666 . ?
O2 Cu1 O2 179.998(1) 2_666 . ?
O1 Cu1 O01 93.78(9) . 2_666 ?
O1 Cu1 O01 86.22(9) 2_666 2_666 ?
O2 Cu1 O01 81.56(10) 2_666 2_666 ?
O2 Cu1 O01 98.44(10) . 2_666 ?
O1 Cu1 O01 86.23(9) . . ?
O1 Cu1 O01 93.78(10) 2_666 . ?
O2 Cu1 O01 98.44(10) 2_666 . ?
O2 Cu1 O01 81.56(10) . . ?
O01 Cu1 O01 180.0 2_666 . ?
C2 O1 Cu1 126.0(2) . . ?
F2 C1 F3 107.5(13) . . ?
F2 C1 F1 101.4(13) . . ?
F3 C1 F1 106.0(10) . . ?
F2 C1 F3A 103.4(15) . . ?
F3 C1 F3A 8.9(16) . . ?
F1 C1 F3A 114.9(12) . . ?
F2 C1 F1A 111.7(13) . . ?
F3 C1 F1A 98.4(11) . . ?
F1 C1 F1A 11.0(15) . . ?
F3A C1 F1A 107.3(13) . . ?
F2 C1 F2A 3.4(17) . . ?
F3 C1 F2A 110.9(10) . . ?
F1 C1 F2A 100.4(10) . . ?
F3A C1 F2A 106.7(12) . . ?
F1A C1 F2A 110.8(10) . . ?
F2 C1 C2 115.7(11) . . ?
F3 C1 C2 113.0(8) . . ?
F1 C1 C2 112.2(7) . . ?
F3A C1 C2 109.0(10) . . ?
F1A C1 C2 109.3(8) . . ?
F2A C1 C2 113.5(8) . . ?
O1 C2 C3 128.3(4) . . ?
O1 C2 C1 113.7(3) . . ?
C3 C2 C1 118.1(3) . . ?
O1 C2 Cu1 33.44(16) . . ?
C3 C2 Cu1 95.0(2) . . ?
C1 C2 Cu1 146.7(3) . . ?
C4 C3 C2 121.3(4) . . ?
O2 C4 C3 129.0(3) . . ?
O2 C4 C5 112.9(3) . . ?
C3 C4 C5 118.0(3) . . ?
O2 C4 Cu1 34.94(16) . . ?
C3 C4 Cu1 94.5(2) . . ?
C5 C4 Cu1 146.7(3) . . ?
F5A C5 F4 74.2(11) . . ?
F5A C5 F6 124.2(12) . . ?
F4 C5 F6 114.6(11) . . ?
F5A C5 F4A 112.6(14) . . ?
F4 C5 F4A 119.8(11) . . ?
F6 C5 F4A 13.1(16) . . ?
F5A C5 F6A 107.3(12) . . ?
F4 C5 F6A 33.9(9) . . ?
F6 C5 F6A 89.7(11) . . ?
F4A C5 F6A 99.7(12) . . ?
F5A C5 F5 31.9(14) . . ?
F4 C5 F5 104.7(10) . . ?
F6 C5 F5 102.6(12) . . ?
F4A C5 F5 89.5(13) . . ?
F6A C5 F5 135.4(8) . . ?
F5A C5 C4 113.4(9) . . ?
F4 C5 C4 116.1(8) . . ?
F6 C5 C4 110.2(8) . . ?
F4A C5 C4 114.3(9) . . ?
F6A C5 C4 108.3(8) . . ?
F5 C5 C4 107.2(8) . . ?
F6A F4 C5 83(2) . . ?
F6A F4 F5A 133(3) . . ?
C5 F4 F5A 51.0(9) . . ?
F5A F5 C5 60(2) . . ?
F5 F5A C5 88(3) . . ?
F5 F5A F4 139(3) . . ?
C5 F5A F4 54.8(8) . . ?
F4 F6A C5 63(2) . . ?
C4 O2 Cu1 124.2(2) . . ?
O4 Cu2 O4 179.999(1) 2_777 . ?
O4 Cu2 O3 92.33(10) 2_777 2_777 ?
O4 Cu2 O3 87.67(10) . 2_777 ?
O4 Cu2 O3 87.67(10) 2_777 . ?
O4 Cu2 O3 92.33(10) . . ?
O3 Cu2 O3 179.999(1) 2_777 . ?
O4 Cu2 N3 95.01(11) 2_777 . ?
O4 Cu2 N3 84.99(11) . . ?
O3 Cu2 N3 93.62(11) 2_777 . ?
O3 Cu2 N3 86.38(11) . . ?
O4 Cu2 N3 84.99(11) 2_777 2_777 ?
O4 Cu2 N3 95.01(11) . 2_777 ?
O3 Cu2 N3 86.38(11) 2_777 2_777 ?
O3 Cu2 N3 93.62(11) . 2_777 ?
N3 Cu2 N3 179.998(1) . 2_777 ?
C7 O3 Cu2 123.7(2) . . ?
F7A C6 F8 120.7(12) . . ?
F7A C6 F9A 104.4(12) . . ?
F8 C6 F9A 17.4(14) . . ?
F7A C6 F9 22(2) . . ?
F8 C6 F9 110.3(12) . . ?
F9A C6 F9 92.9(12) . . ?
F7A C6 F7 83.0(14) . . ?
F8 C6 F7 110.1(13) . . ?
F9A C6 F7 116.8(14) . . ?
F9 C6 F7 105.0(14) . . ?
F7A C6 F8A 104.2(15) . . ?
F8 C6 F8A 93.9(13) . . ?
F9A C6 F8A 105.1(14) . . ?
F9 C6 F8A 125.8(13) . . ?
F7 C6 F8A 22.0(14) . . ?
F7A C6 C7 115.9(10) . . ?
F8 C6 C7 110.6(7) . . ?
F9A C6 C7 117.9(9) . . ?
F9 C6 C7 107.2(10) . . ?
F7 C6 C7 113.4(10) . . ?
F8A C6 C7 108.0(11) . . ?
O3 C7 C8 128.0(4) . . ?
O3 C7 C6 114.1(3) . . ?
C8 C7 C6 117.8(3) . . ?
O3 C7 Cu2 34.91(17) . . ?
C8 C7 Cu2 93.4(2) . . ?
C6 C7 Cu2 148.6(3) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 Cu2 60.8(2) . . ?
C7 C8 Cu2 61.2(2) . . ?
O4 C9 C8 128.5(3) . . ?
O4 C9 C10 112.2(3) . . ?
C8 C9 C10 119.4(3) . . ?
O4 C9 Cu2 34.25(16) . . ?
C8 C9 Cu2 94.3(2) . . ?
C10 C9 Cu2 146.3(3) . . ?
F10 C10 F11 101.9(15) . . ?
F10 C10 F10A 102.4(17) . . ?
F11 C10 F10A 116.4(14) . . ?
F10 C10 F12 117.5(16) . . ?
F11 C10 F12 107.5(15) . . ?
F10A C10 F12 16(2) . . ?
F10 C10 F12A 115.0(16) . . ?
F11 C10 F12A 14.6(18) . . ?
F10A C10 F12A 105.8(16) . . ?
F12 C10 F12A 94.9(15) . . ?
F10 C10 F11A 6.6(19) . . ?
F11 C10 F11A 98.9(12) . . ?
F10A C10 F11A 98.8(14) . . ?
F12 C10 F11A 113.5(14) . . ?
F12A C10 F11A 111.3(13) . . ?
F10 C10 C9 107.3(12) . . ?
F11 C10 C9 111.5(7) . . ?
F10A C10 C9 115.5(12) . . ?
F12 C10 C9 110.9(10) . . ?
F12A C10 C9 110.9(9) . . ?
F11A C10 C9 113.9(9) . . ?
C9 O4 Cu2 124.3(2) . . ?
N1 O01 Cu1 123.6(2) . . ?
O01 N1 C07 125.2(3) . . ?
O01 N1 C01 122.1(3) . . ?
C07 N1 C01 111.4(3) . . ?
O01 N1 Cu1 36.48(15) . . ?
C07 N1 Cu1 118.5(2) . . ?
C01 N1 Cu1 122.2(2) . . ?
N1 C01 C03 106.2(3) . . ?
N1 C01 C02 110.4(3) . . ?
C03 C01 C02 109.8(3) . . ?
N1 C01 C04 100.3(3) . . ?
C03 C01 C04 113.9(3) . . ?
C02 C01 C04 115.5(3) . . ?
N2 C04 C05 105.2(3) . . ?
N2 C04 C06 109.7(3) . . ?
C05 C04 C06 110.7(3) . . ?
N2 C04 C01 100.5(3) . . ?
C05 C04 C01 114.6(3) . . ?
C06 C04 C01 115.0(3) . . ?
O02 N2 C07 125.9(3) . . ?
O02 N2 C04 122.3(3) . . ?
C07 N2 C04 111.4(3) . . ?
N1 C07 N2 109.2(3) . . ?
N1 C07 C08 126.1(3) . . ?
N2 C07 C08 124.7(3) . . ?
C09 C08 C010 104.0(3) . . ?
C09 C08 C07 129.0(3) . . ?
C010 C08 C07 127.0(3) . . ?
N3 C09 C08 111.4(3) . . ?
C010 N4 N3 111.8(3) . . ?
C010 N4 C041 127.6(3) . . ?
N3 N4 C041 120.5(3) . . ?
C09 N3 N4 105.3(3) . . ?
C09 N3 Cu2 122.7(2) . . ?
N4 N3 Cu2 131.9(2) . . ?
C04C C041 N4 112.3(7) . . ?
C04C C041 C042 22.7(10) . . ?
N4 C041 C042 114.8(7) . . ?
C041 C042 C043 108.6(12) . . ?
C044 C043 C042 109.0(18) . . ?
C041 C04C C04B 113.8(12) . . ?
C04A C04B C04C 117.8(12) . . ?
N4 C010 C08 107.5(3) . . ?
C1S C2S C3S 109.7(10) . . ?
C2S C3S C4S 113.6(8) . . ?
C4S C4S C3S 114.0(12) 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 1.969(3) . ?
Cu1 O1 1.969(3) 2_666 ?
Cu1 O2 2.011(3) 2_666 ?
Cu1 O2 2.011(3) . ?
Cu1 O01 2.260(3) 2_666 ?
Cu1 O01 2.260(3) . ?
O1 C2 1.255(4) . ?
C1 F2 1.16(2) . ?
C1 F3 1.323(17) . ?
C1 F1 1.308(13) . ?
C1 F3A 1.29(2) . ?
C1 F1A 1.336(16) . ?
C1 F2A 1.429(18) . ?
C1 C2 1.518(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.377(5) . ?
C4 O2 1.253(4) . ?
C4 C5 1.545(6) . ?
C5 F5A 1.198(15) . ?
C5 F4 1.258(16) . ?
C5 F6 1.291(13) . ?
C5 F4A 1.280(14) . ?
C5 F6A 1.409(18) . ?
C5 F5 1.381(16) . ?
F4 F6A 0.79(2) . ?
F4 F5A 1.48(2) . ?
F5 F5A 0.73(3) . ?
Cu2 O4 1.939(2) 2_777 ?
Cu2 O4 1.939(2) . ?
Cu2 O3 1.964(3) 2_777 ?
Cu2 O3 1.964(3) . ?
Cu2 N3 2.501(3) . ?
Cu2 N3 2.501(3) 2_777 ?
O3 C7 1.250(4) . ?
C6 F7A 1.270(19) . ?
C6 F8 1.297(16) . ?
C6 F9A 1.321(17) . ?
C6 F9 1.34(2) . ?
C6 F7 1.32(3) . ?
C6 F8A 1.36(3) . ?
C6 C7 1.527(6) . ?
C7 C8 1.395(5) . ?
C8 C9 1.372(5) . ?
C9 O4 1.260(4) . ?
C9 C10 1.536(5) . ?
C10 F10 1.17(2) . ?
C10 F11 1.295(12) . ?
C10 F10A 1.31(2) . ?
C10 F12 1.34(2) . ?
C10 F12A 1.334(18) . ?
C10 F11A 1.442(18) . ?
O01 N1 1.297(4) . ?
N1 C07 1.328(4) . ?
N1 C01 1.506(4) . ?
C01 C03 1.529(5) . ?
C01 C02 1.522(5) . ?
C01 C04 1.548(5) . ?
C04 N2 1.501(5) . ?
C04 C05 1.526(5) . ?
C04 C06 1.520(5) . ?
N2 O02 1.273(4) . ?
N2 C07 1.352(4) . ?
C07 C08 1.443(5) . ?
C08 C09 1.399(5) . ?
C08 C010 1.396(5) . ?
C09 N3 1.331(4) . ?
N4 C010 1.328(4) . ?
N4 N3 1.358(4) . ?
N4 C041 1.467(4) . ?
C041 C04C 1.442(13) . ?
C041 C042 1.515(10) . ?
C042 C043 1.539(10) . ?
C043 C044 1.514(10) . ?
C04C C04B 1.563(16) . ?
C04B C04A 1.366(19) . ?
C1S C2S 1.448(10) . ?
C2S C3S 1.579(16) . ?
C3S C4S 1.53(2) . ?
C4S C4S 1.60(3) 2_676 ?
