#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306221.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_4306221
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                98.01(3)
_cell_angle_beta                 114.70(3)
_cell_angle_gamma                95.40(3)
_cell_formula_units_Z            2
_cell_length_a                   10.858(2)
_cell_length_b                   13.071(3)
_cell_length_c                   13.421(3)
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.56
_cell_volume                     1688.9(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_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       12
_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            7143
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+1.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                4426
_reflns_number_total             4788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_21.cif
_cod_data_source_block           hept120
_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        1688.9(6)
_cod_original_formula_sum        'C27.50 H33 Cu F12 N4 O6'
_cod_database_code               4306221
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 0.02025(13) Uani 1 2 d S . .
O1 O 0.35640(18) 0.38096(14) 0.46818(15) 0.0270(4) Uani 1 1 d . . .
C1 C 0.2063(3) 0.2574(2) 0.4883(3) 0.0353(7) Uani 1 1 d . . .
F1 F 0.1138(2) 0.24418(14) 0.52818(18) 0.0544(5) Uani 1 1 d . . .
F2 F 0.1461(8) 0.2078(6) 0.3704(6) 0.0401(17) Uani 0.50 1 d P . .
F3 F 0.2910(8) 0.2081(6) 0.5303(9) 0.052(2) Uani 0.50 1 d P . .
F2A F 0.1410(10) 0.2253(7) 0.3903(7) 0.056(2) Uani 0.50 1 d P . .
F3A F 0.3097(9) 0.1903(6) 0.5407(8) 0.0457(18) Uani 0.50 1 d P . .
C2 C 0.2725(3) 0.3710(2) 0.5095(2) 0.0272(6) Uani 1 1 d . . .
C3 C 0.2356(3) 0.4464(2) 0.5683(3) 0.0333(7) Uani 1 1 d . . .
H3A H 0.173(4) 0.426(3) 0.592(3) 0.055(11) Uiso 1 1 d . . .
C4 C 0.2889(3) 0.5525(2) 0.5913(2) 0.0286(6) Uani 1 1 d . . .
C5 C 0.2403(4) 0.6285(3) 0.6591(3) 0.0468(9) Uani 1 1 d . . .
F4 F 0.1540(8) 0.6785(8) 0.6002(6) 0.133(4) Uani 0.50 1 d P . .
F5 F 0.2003(8) 0.5883(4) 0.7242(6) 0.0835(17) Uani 0.50 1 d P . .
F6 F 0.3475(5) 0.7028(4) 0.7333(5) 0.0627(15) Uani 0.50 1 d P . .
F4A F 0.3123(16) 0.6386(13) 0.7589(6) 0.243(8) Uani 0.50 1 d P . .
F5A F 0.1109(8) 0.5961(5) 0.6376(9) 0.124(3) Uani 0.50 1 d P . .
F6A F 0.2267(10) 0.7130(5) 0.6276(9) 0.109(3) Uani 0.50 1 d P . .
O2 O 0.37117(18) 0.59508(14) 0.56168(15) 0.0267(4) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.02286(13) Uani 1 2 d S . .
O3 O 0.02741(18) -0.04651(14) 0.14102(15) 0.0248(4) Uani 1 1 d . . .
C6 C 0.0248(3) -0.0467(2) 0.3137(3) 0.0384(7) Uani 1 1 d . . .
F7 F -0.0027(2) 0.01078(14) 0.38780(14) 0.0467(5) Uani 1 1 d . . .
F8 F -0.0278(3) -0.14412(16) 0.30323(19) 0.0903(9) Uani 1 1 d . . .
F9 F 0.1599(3) -0.0401(3) 0.35889(18) 0.0892(9) Uani 1 1 d . . .
C7 C -0.0292(3) -0.0137(2) 0.2003(2) 0.0261(6) Uani 1 1 d . . .
C8 C -0.1354(3) 0.0446(2) 0.1731(2) 0.0299(6) Uani 1 1 d . . .
H8A H -0.166(3) 0.058(2) 0.220(3) 0.027(8) Uiso 1 1 d . . .
C9 C -0.1927(3) 0.0755(2) 0.0711(2) 0.0242(6) Uani 1 1 d . . .
C10 C -0.3140(3) 0.1347(2) 0.0444(2) 0.0310(7) Uani 1 1 d . . .
F10 F -0.4028(8) 0.1108(7) -0.0647(7) 0.0501(19) Uani 0.50 1 d P . .
F11 F -0.2743(9) 0.2366(7) 0.0599(8) 0.045(2) Uani 0.50 1 d P . .
F12 F -0.3869(7) 0.1228(7) 0.0989(7) 0.0454(18) Uani 0.50 1 d P . .
F10A F -0.3567(8) 0.1340(8) 0.1259(7) 0.060(2) Uani 0.50 1 d P . .
F11A F -0.4167(9) 0.0862(8) -0.0502(8) 0.073(3) Uani 0.50 1 d P . .
F12A F -0.2784(11) 0.2302(8) 0.0416(10) 0.060(3) Uani 0.50 1 d P . .
O4 O -0.15550(18) 0.06441(14) -0.00621(14) 0.0241(4) Uani 1 1 d . . .
O01 O 0.42032(18) 0.51625(14) 0.33964(15) 0.0250(4) Uani 1 1 d . . .
N1 N 0.2916(2) 0.52678(16) 0.28394(18) 0.0228(5) Uani 1 1 d . . .
C01 C 0.2521(3) 0.6307(2) 0.2619(2) 0.0265(6) Uani 1 1 d . . .
C011 C 0.3244(3) 0.7159(2) 0.3664(2) 0.0315(7) Uani 1 1 d . . .
H01A H 0.4213 0.7278 0.3871 0.041(9) Uiso 1 1 calc R . .
H01B H 0.3089 0.6944 0.4263 0.042(9) Uiso 1 1 calc R . .
H01C H 0.2886 0.7795 0.3519 0.037(8) Uiso 1 1 calc R . .
C012 C 0.2944(4) 0.6553(3) 0.1718(3) 0.0359(7) Uani 1 1 d . . .
H01D H 0.387(4) 0.658(3) 0.200(3) 0.043(9) Uiso 1 1 d . . .
H01E H 0.272(3) 0.723(3) 0.152(3) 0.035(8) Uiso 1 1 d . . .
H01F H 0.250(3) 0.604(3) 0.104(3) 0.038(9) Uiso 1 1 d . . .
C02 C 0.0939(3) 0.6029(2) 0.2183(2) 0.0266(6) Uani 1 1 d . . .
C021 C 0.0475(3) 0.6104(3) 0.3112(3) 0.0313(7) Uani 1 1 d . . .
H02A H -0.048(3) 0.582(2) 0.277(3) 0.032(8) Uiso 1 1 d . . .
H02B H 0.054(3) 0.675(3) 0.339(3) 0.036(9) Uiso 1 1 d . . .
H02C H 0.102(3) 0.570(2) 0.372(2) 0.030(8) Uiso 1 1 d . . .
C022 C 0.0099(4) 0.6576(3) 0.1270(3) 0.0359(7) Uani 1 1 d . . .
H02D H -0.083(4) 0.633(3) 0.105(3) 0.053(11) Uiso 1 1 d . . .
H02E H 0.026(3) 0.642(2) 0.063(3) 0.033(8) Uiso 1 1 d . . .
H02F H 0.035(3) 0.737(3) 0.153(3) 0.044(9) Uiso 1 1 d . . .
N2 N 0.0721(2) 0.48797(17) 0.17195(18) 0.0246(5) Uani 1 1 d . . .
O02 O -0.04584(19) 0.43592(16) 0.10643(16) 0.0334(5) Uani 1 1 d . . .
C03 C 0.1895(3) 0.4473(2) 0.2188(2) 0.0225(6) Uani 1 1 d . . .
C04 C 0.2004(3) 0.3395(2) 0.1971(2) 0.0228(6) Uani 1 1 d . . .
C05 C 0.0957(3) 0.2546(2) 0.1262(2) 0.0233(6) Uani 1 1 d . . .
H05A H 0.008(3) 0.257(2) 0.085(2) 0.015(7) Uiso 1 1 d . . .
N3 N 0.1446(2) 0.16619(17) 0.12496(18) 0.0245(5) Uani 1 1 d . . .
N4 N 0.2819(2) 0.19276(17) 0.19613(18) 0.0270(5) Uani 1 1 d . . .
C041 C 0.3705(3) 0.1130(2) 0.2202(2) 0.0348(7) Uani 1 1 d . . .
H04A H 0.4387 0.1260 0.1924 0.062(11) Uiso 1 1 calc R . .
H04B H 0.3152 0.0448 0.1803 0.059(11) Uiso 1 1 calc R . .
C042 C 0.4432(4) 0.1109(3) 0.3429(3) 0.0573(10) Uani 1 1 d . . .
H04C H 0.3757 0.1050 0.3725 0.069 Uiso 1 1 calc R . .
H04D H 0.5057 0.1766 0.3818 0.069 Uiso 1 1 calc R . .
C043 C 0.5241(5) 0.0205(4) 0.3668(4) 0.0676(11) Uani 1 1 d . . .
H04E H 0.5547 0.0170 0.4450 0.081 Uiso 1 1 calc R . .
H04F H 0.4625 -0.0445 0.3228 0.081 Uiso 1 1 calc R . .
C044 C 0.6427(4) 0.0276(3) 0.3431(4) 0.0613(11) Uani 1 1 d . . .
H04G H 0.6894 -0.0304 0.3638 0.092 Uiso 1 1 calc R . .
H04H H 0.7040 0.0921 0.3851 0.092 Uiso 1 1 calc R . .
H04I H 0.6132 0.0256 0.2646 0.092 Uiso 1 1 calc R . .
C06 C 0.3180(3) 0.2948(2) 0.2395(2) 0.0269(6) Uani 1 1 d . . .
H06A H 0.408(3) 0.318(2) 0.290(3) 0.030(8) Uiso 1 1 d . . .
C1A C -0.3511(13) 0.7247(13) 0.1323(10) 0.146(6) Uani 0.50 1 d PD . .
C2A C -0.3477(14) 0.7262(13) 0.0213(10) 0.108(6) Uani 0.50 1 d PD . .
C3A C -0.3903(15) 0.6044(10) -0.0126(11) 0.134(6) Uani 0.50 1 d PD . .
C4A C -0.5054(13) 0.5351(13) -0.0078(18) 0.186(10) Uani 0.50 1 d PD . .
C5A C -0.5680(18) 0.4162(9) -0.0621(16) 0.169(6) Uani 0.50 1 d PD . .
C6A C -0.581(3) 0.3325(16) -0.006(3) 0.55(5) Uani 0.50 1 d PD . .
C7A C -0.6724(17) 0.2312(12) -0.0545(16) 0.095(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 O01 87.54(8) 2_666 . ?
O1 Cu1 O01 92.46(8) . . ?
O1 Cu1 O01 92.46(8) 2_666 2_666 ?
O1 Cu1 O01 87.54(8) . 2_666 ?
O01 Cu1 O01 180.00(10) . 2_666 ?
O1 Cu1 O2 95.32(7) 2_666 . ?
O1 Cu1 O2 84.68(7) . . ?
O01 Cu1 O2 99.93(7) . . ?
O01 Cu1 O2 80.07(7) 2_666 . ?
O1 Cu1 O2 84.68(7) 2_666 2_666 ?
O1 Cu1 O2 95.32(7) . 2_666 ?
O01 Cu1 O2 80.07(7) . 2_666 ?
O01 Cu1 O2 99.93(7) 2_666 2_666 ?
O2 Cu1 O2 179.998(1) . 2_666 ?
C2 O1 Cu1 128.93(17) . . ?
F3 C1 F2A 113.0(7) . . ?
F3 C1 F1 107.4(6) . . ?
F2A C1 F1 103.3(6) . . ?
F3 C1 F2 103.2(6) . . ?
F2A C1 F2 10.1(8) . . ?
F1 C1 F2 109.8(4) . . ?
F3 C1 F3A 2.5(7) . . ?
F2A C1 F3A 111.9(6) . . ?
F1 C1 F3A 105.8(5) . . ?
F2 C1 F3A 102.2(5) . . ?
F3 C1 C2 109.5(4) . . ?
F2A C1 C2 109.7(5) . . ?
F1 C1 C2 113.9(3) . . ?
F2 C1 C2 112.3(4) . . ?
F3A C1 C2 112.0(4) . . ?
O1 C2 C3 129.2(3) . . ?
O1 C2 C1 112.2(2) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 123.1(3) . . ?
O2 C4 C3 127.8(3) . . ?
O2 C4 C5 114.4(3) . . ?
C3 C4 C5 117.9(3) . . ?
F4A C5 F6A 113.2(9) . . ?
F4A C5 F4 134.4(6) . . ?
F6A C5 F4 36.4(6) . . ?
F4A C5 F5 57.0(9) . . ?
F6A C5 F5 131.0(5) . . ?
F4 C5 F5 111.5(7) . . ?
F4A C5 F5A 109.1(10) . . ?
F6A C5 F5A 98.6(6) . . ?
F4 C5 F5A 64.3(6) . . ?
F5 C5 F5A 54.3(5) . . ?
F4A C5 F6 47.7(9) . . ?
F6A C5 F6 71.1(5) . . ?
F4 C5 F6 104.9(6) . . ?
F5 C5 F6 101.3(5) . . ?
F5A C5 F6 138.2(5) . . ?
F4A C5 C4 111.0(5) . . ?
F6A C5 C4 113.0(5) . . ?
F4 C5 C4 113.1(5) . . ?
F5 C5 C4 114.9(4) . . ?
F5A C5 C4 111.2(4) . . ?
F6 C5 C4 110.0(3) . . ?
F6A F4 C5 70.7(8) . . ?
F6A F4 F5A 126.9(12) . . ?
C5 F4 F5A 60.4(6) . . ?
F4A F5 F5A 121.0(8) . . ?
F4A F5 C5 58.9(6) . . ?
F5A F5 C5 64.9(4) . . ?
F4A F6 C5 59.1(6) . . ?
F4A F6 F6A 104.9(8) . . ?
C5 F6 F6A 50.8(3) . . ?
F6 F4A F5 130.7(10) . . ?
F6 F4A C5 73.2(8) . . ?
F5 F4A C5 64.0(7) . . ?
F5 F5A C5 60.8(5) . . ?
F5 F5A F4 109.2(7) . . ?
C5 F5A F4 55.3(4) . . ?
F4 F6A C5 72.9(9) . . ?
F4 F6A F6 126.5(12) . . ?
C5 F6A F6 58.1(5) . . ?
C4 O2 Cu1 121.08(18) . . ?
O4 Cu2 O4 180.00(5) 2 . ?
O4 Cu2 O3 92.63(8) 2 2 ?
O4 Cu2 O3 87.37(8) . 2 ?
O4 Cu2 O3 87.37(8) 2 . ?
O4 Cu2 O3 92.63(8) . . ?
O3 Cu2 O3 180.0 2 . ?
O4 Cu2 N3 86.10(8) 2 2 ?
O4 Cu2 N3 93.90(8) . 2 ?
O3 Cu2 N3 84.53(8) 2 2 ?
O3 Cu2 N3 95.47(8) . 2 ?
O4 Cu2 N3 93.90(8) 2 . ?
O4 Cu2 N3 86.10(8) . . ?
O3 Cu2 N3 95.48(8) 2 . ?
O3 Cu2 N3 84.52(8) . . ?
N3 Cu2 N3 180.0 2 . ?
O4 Cu2 C9 21.44(8) 2 2 ?
O4 Cu2 C9 158.56(8) . 2 ?
O3 Cu2 C9 71.41(8) 2 2 ?
O3 Cu2 C9 108.59(8) . 2 ?
N3 Cu2 C9 81.32(8) 2 2 ?
N3 Cu2 C9 98.68(8) . 2 ?
O4 Cu2 C9 158.56(8) 2 . ?
O4 Cu2 C9 21.44(8) . . ?
O3 Cu2 C9 108.59(8) 2 . ?
O3 Cu2 C9 71.41(8) . . ?
N3 Cu2 C9 98.68(8) 2 . ?
N3 Cu2 C9 81.32(8) . . ?
C9 Cu2 C9 180.0 2 . ?
O4 Cu2 C7 71.82(8) 2 2 ?
O4 Cu2 C7 108.18(8) . 2 ?
O3 Cu2 C7 21.39(8) 2 2 ?
O3 Cu2 C7 158.61(8) . 2 ?
N3 Cu2 C7 78.62(8) 2 2 ?
N3 Cu2 C7 101.38(8) . 2 ?
C9 Cu2 C7 50.42(8) 2 2 ?
C9 Cu2 C7 129.58(8) . 2 ?
O4 Cu2 C7 108.18(8) 2 . ?
O4 Cu2 C7 71.82(8) . . ?
O3 Cu2 C7 158.61(8) 2 . ?
O3 Cu2 C7 21.39(8) . . ?
N3 Cu2 C7 101.38(8) 2 . ?
N3 Cu2 C7 78.62(8) . . ?
C9 Cu2 C7 129.58(8) 2 . ?
C9 Cu2 C7 50.41(8) . . ?
C7 Cu2 C7 180.0 2 . ?
O4 Cu2 C8 46.60(8) 2 2 ?
O4 Cu2 C8 133.40(8) . 2 ?
O3 Cu2 C8 46.56(7) 2 2 ?
O3 Cu2 C8 133.44(7) . 2 ?
N3 Cu2 C8 77.54(8) 2 2 ?
N3 Cu2 C8 102.46(8) . 2 ?
C9 Cu2 C8 25.16(8) 2 2 ?
C9 Cu2 C8 154.84(8) . 2 ?
C7 Cu2 C8 25.33(8) 2 2 ?
C7 Cu2 C8 154.67(8) . 2 ?
O4 Cu2 C8 133.40(8) 2 . ?
O4 Cu2 C8 46.60(8) . . ?
O3 Cu2 C8 133.44(7) 2 . ?
O3 Cu2 C8 46.56(7) . . ?
N3 Cu2 C8 102.46(8) 2 . ?
N3 Cu2 C8 77.54(8) . . ?
C9 Cu2 C8 154.84(8) 2 . ?
C9 Cu2 C8 25.16(8) . . ?
C7 Cu2 C8 154.67(8) 2 . ?
C7 Cu2 C8 25.33(8) . . ?
C8 Cu2 C8 180.00(6) 2 . ?
C7 O3 Cu2 123.25(18) . . ?
F8 C6 F7 107.3(3) . . ?
F8 C6 F9 107.3(3) . . ?
F7 C6 F9 106.1(3) . . ?
F8 C6 C7 110.7(3) . . ?
F7 C6 C7 113.7(2) . . ?
F9 C6 C7 111.4(3) . . ?
O3 C7 C8 127.8(3) . . ?
O3 C7 C6 113.8(2) . . ?
C8 C7 C6 118.4(3) . . ?
O3 C7 Cu2 35.36(12) . . ?
C8 C7 Cu2 92.95(18) . . ?
C6 C7 Cu2 148.4(2) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 Cu2 60.70(16) . . ?
C7 C8 Cu2 61.72(16) . . ?
O4 C9 C8 128.3(3) . . ?
O4 C9 C10 112.2(2) . . ?
C8 C9 C10 119.4(3) . . ?
O4 C9 Cu2 34.21(12) . . ?
C8 C9 Cu2 94.14(18) . . ?
C10 C9 Cu2 146.32(19) . . ?
F12A C10 F12 114.5(7) . . ?
F12A C10 F11A 111.5(7) . . ?
F12 C10 F11A 91.7(6) . . ?
F12A C10 F11 10.1(10) . . ?
F12 C10 F11 106.5(7) . . ?
F11A C10 F11 119.2(7) . . ?
F12A C10 F10 93.6(7) . . ?
F12 C10 F10 106.2(5) . . ?
F11A C10 F10 19.2(8) . . ?
F11 C10 F10 102.2(6) . . ?
F12A C10 F10A 108.6(8) . . ?
F12 C10 F10A 15.9(5) . . ?
F11A C10 F10A 107.5(7) . . ?
F11 C10 F10A 99.2(7) . . ?
F10 C10 F10A 121.9(6) . . ?
F12A C10 C9 111.0(5) . . ?
F12 C10 C9 116.9(4) . . ?
F11A C10 C9 109.7(5) . . ?
F11 C10 C9 111.7(5) . . ?
F10 C10 C9 112.2(5) . . ?
F10A C10 C9 108.5(4) . . ?
C9 O4 Cu2 124.35(17) . . ?
N1 O01 Cu1 122.67(15) . . ?
O01 N1 C03 124.3(2) . . ?
O01 N1 C01 121.8(2) . . ?
C03 N1 C01 111.9(2) . . ?
N1 C01 C011 111.6(2) . . ?
N1 C01 C012 106.1(2) . . ?
C011 C01 C012 110.2(2) . . ?
N1 C01 C02 99.9(2) . . ?
C011 C01 C02 115.3(2) . . ?
C012 C01 C02 113.0(2) . . ?
N2 C02 C022 109.6(2) . . ?
N2 C02 C021 105.5(2) . . ?
C022 C02 C021 111.6(2) . . ?
N2 C02 C01 100.1(2) . . ?
C022 C02 C01 115.3(2) . . ?
C021 C02 C01 113.5(2) . . ?
O02 N2 C03 125.7(2) . . ?
O02 N2 C02 122.3(2) . . ?
C03 N2 C02 111.6(2) . . ?
N1 C03 N2 107.9(2) . . ?
N1 C03 C04 126.9(2) . . ?
N2 C03 C04 125.2(2) . . ?
C06 C04 C05 104.3(2) . . ?
C06 C04 C03 127.4(2) . . ?
C05 C04 C03 128.3(2) . . ?
N3 C05 C04 111.3(2) . . ?
C05 N3 N4 105.2(2) . . ?
C05 N3 Cu2 121.99(17) . . ?
N4 N3 Cu2 132.65(16) . . ?
C06 N4 N3 111.9(2) . . ?
C06 N4 C041 127.0(2) . . ?
N3 N4 C041 121.1(2) . . ?
N4 C041 C042 113.4(2) . . ?
C041 C042 C043 113.2(3) . . ?
C044 C043 C042 115.3(4) . . ?
N4 C06 C04 107.4(2) . . ?
C7A C1A C2A 24.2(9) 2_465 . ?
C7A C1A C6A 59.3(9) 2_465 2_465 ?
C2A C1A C6A 36.7(10) . 2_465 ?
C7A C1A C5A 105.5(11) 2_465 2_465 ?
C2A C1A C5A 81.3(10) . 2_465 ?
C6A C1A C5A 48.1(9) 2_465 2_465 ?
C7A C2A C6A 132(4) 2_465 2_465 ?
C7A C2A C1A 64(2) 2_465 . ?
C6A C2A C1A 75(2) 2_465 . ?
C7A C2A C3A 154(3) 2_465 . ?
C6A C2A C3A 35.1(17) 2_465 . ?
C1A C2A C3A 90.6(10) . . ?
C6A C3A C5A 77.4(18) 2_465 2_465 ?
C6A C3A C4A 94.1(18) 2_465 . ?
C5A C3A C4A 41.7(14) 2_465 . ?
C6A C3A C2A 36.2(15) 2_465 . ?
C5A C3A C2A 101.7(11) 2_465 . ?
C4A C3A C2A 129.6(13) . . ?
C4A C4A C5A 104(2) 2_465 2_465 ?
C4A C4A C3A 120(2) 2_465 . ?
C5A C4A C3A 59.0(13) 2_465 . ?
C4A C4A C5A 38.7(19) 2_465 . ?
C5A C4A C5A 143.2(13) 2_465 . ?
C3A C4A C5A 130.3(15) . . ?
C4A C4A C6A 147(2) 2_465 2_465 ?
C5A C4A C6A 51.5(13) 2_465 2_465 ?
C3A C4A C6A 31.0(9) . 2_465 ?
C5A C4A C6A 157.0(18) . 2_465 ?
C4A C5A C3A 79.4(18) 2_465 2_465 ?
C4A C5A C6A 95(2) 2_465 . ?
C3A C5A C6A 40.0(12) 2_465 . ?
C4A C5A C4A 36.8(13) 2_465 . ?
C3A C5A C4A 96.9(14) 2_465 . ?
C6A C5A C4A 127.4(18) . . ?
C4A C5A C1A 145.5(16) 2_465 2_465 ?
C3A C5A C1A 83.9(9) 2_465 2_465 ?
C6A C5A C1A 54.4(14) . 2_465 ?
C4A C5A C1A 177.6(13) . 2_465 ?
C3A C6A C2A 109(3) 2_465 2_465 ?
C3A C6A C5A 62.6(17) 2_465 . ?
C2A C6A C5A 135(3) 2_465 . ?
C3A C6A C7A 123(2) 2_465 . ?
C2A C6A C7A 18.2(15) 2_465 . ?
C5A C6A C7A 128(3) . . ?
C3A C6A C1A 118(3) 2_465 2_465 ?
C2A C6A C1A 68.0(19) 2_465 2_465 ?
C5A C6A C1A 77.5(18) . 2_465 ?
C7A C6A C1A 53.1(14) . 2_465 ?
C3A C6A C4A 54.8(14) 2_465 2_465 ?
C2A C6A C4A 161(2) 2_465 2_465 ?
C5A C6A C4A 33.5(12) . 2_465 ?
C7A C6A C4A 161(2) . 2_465 ?
C1A C6A C4A 109.5(18) 2_465 2_465 ?
C2A C7A C1A 91(3) 2_465 2_465 ?
C2A C7A C6A 29(2) 2_465 . ?
C1A C7A C6A 67.6(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 1.9586(19) 2_666 ?
Cu1 O1 1.9586(19) . ?
Cu1 O01 2.0078(19) . ?
Cu1 O01 2.0079(19) 2_666 ?
Cu1 O2 2.279(2) . ?
Cu1 O2 2.279(2) 2_666 ?
O1 C2 1.254(3) . ?
C1 F3 1.165(9) . ?
C1 F2A 1.191(8) . ?
C1 F1 1.330(4) . ?
C1 F2 1.456(7) . ?
C1 F3A 1.490(9) . ?
C1 C2 1.521(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.391(4) . ?
C4 O2 1.237(3) . ?
C4 C5 1.530(4) . ?
C5 F4A 1.215(8) . ?
C5 F6A 1.237(7) . ?
C5 F4 1.253(8) . ?
C5 F5 1.276(6) . ?
C5 F5A 1.324(7) . ?
C5 F6 1.356(6) . ?
F4 F6A 0.778(11) . ?
F4 F5A 1.372(13) . ?
F5 F4A 1.190(18) . ?
F5 F5A 1.188(11) . ?
F6 F4A 1.048(19) . ?
F6 F6A 1.510(11) . ?
Cu2 O4 1.9329(18) 2 ?
Cu2 O4 1.9329(18) . ?
Cu2 O3 1.9809(19) 2 ?
Cu2 O3 1.9810(19) . ?
Cu2 N3 2.478(2) 2 ?
Cu2 N3 2.478(2) . ?
Cu2 C9 2.838(3) 2 ?
Cu2 C9 2.838(3) . ?
Cu2 C7 2.863(3) 2 ?
Cu2 C7 2.863(3) . ?
Cu2 C8 3.246(3) 2 ?
Cu2 C8 3.246(3) . ?
O3 C7 1.248(3) . ?
C6 F8 1.309(4) . ?
C6 F7 1.313(4) . ?
C6 F9 1.321(4) . ?
C6 C7 1.527(4) . ?
C7 C8 1.391(4) . ?
C8 C9 1.384(4) . ?
C9 O4 1.257(3) . ?
C9 C10 1.529(4) . ?
C10 F12A 1.282(10) . ?
C10 F12 1.296(10) . ?
C10 F11A 1.310(8) . ?
C10 F11 1.320(9) . ?
C10 F10 1.344(8) . ?
C10 F10A 1.356(11) . ?
O01 N1 1.312(3) . ?
N1 C03 1.338(3) . ?
N1 C01 1.495(3) . ?
C01 C011 1.518(4) . ?
C01 C012 1.523(4) . ?
C01 C02 1.551(4) . ?
C02 N2 1.500(3) . ?
C02 C022 1.509(4) . ?
C02 C021 1.523(4) . ?
N2 O02 1.266(3) . ?
N2 C03 1.362(3) . ?
C03 C04 1.425(4) . ?
C04 C06 1.387(4) . ?
C04 C05 1.412(4) . ?
C05 N3 1.317(4) . ?
N3 N4 1.370(3) . ?
N4 C06 1.328(4) . ?
N4 C041 1.462(4) . ?
C041 C042 1.505(5) . ?
C042 C043 1.528(5) . ?
C043 C044 1.447(6) . ?
C1A C7A 1.36(2) 2_465 ?
C1A C2A 1.509(14) . ?
C1A C6A 1.57(3) 2_465 ?
C1A C5A 1.89(2) 2_465 ?
C2A C7A 0.62(2) 2_465 ?
C2A C6A 0.97(3) 2_465 ?
C2A C3A 1.561(16) . ?
C3A C6A 0.95(3) 2_465 ?
C3A C5A 1.31(2) 2_465 ?
C3A C4A 1.503(17) . ?
C4A C4A 0.98(3) 2_465 ?
C4A C5A 1.02(3) 2_465 ?
C4A C5A 1.575(17) . ?
C4A C6A 1.83(3) 2_465 ?
C5A C4A 1.02(3) 2_465 ?
C5A C3A 1.31(2) 2_465 ?
C5A C6A 1.44(2) . ?
C5A C1A 1.89(2) 2_465 ?
C6A C3A 0.95(3) 2_465 ?
C6A C2A 0.97(3) 2_465 ?
C6A C7A 1.464(19) . ?
C6A C1A 1.57(3) 2_465 ?
C6A C4A 1.83(3) 2_465 ?
C7A C2A 0.62(2) 2_465 ?
C7A C1A 1.36(2) 2_465 ?
