#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306250.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_4306250
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            'C26.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         793.09
_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)) pentane 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                98.844(8)
_cell_angle_beta                 112.139(7)
_cell_angle_gamma                96.750(8)
_cell_formula_units_Z            2
_cell_length_a                   10.575(5)
_cell_length_b                   13.172(7)
_cell_length_c                   13.561(7)
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.39
_cell_volume                     1696.8(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0626
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17284
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             807
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7029
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1047P)²+0.4976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                5218
_reflns_number_total             7029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_50.cif
_cod_data_source_block           alphaPent240
_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_formula_sum        'C26.50 H31 Cu F12 N4 O6'
_cod_database_code               4306250
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 0.0000 0.03940(18) Uani 1 2 d S . .
O1 O 0.3863(2) 0.58233(19) 0.0547(2) 0.0486(6) Uani 1 1 d . . .
C1 C 0.2387(5) 0.6236(3) 0.1368(4) 0.0652(11) Uani 1 1 d . . .
F1 F 0.3266(5) 0.6642(5) 0.2294(4) 0.192(3) Uani 1 1 d . . .
F2 F 0.2171(6) 0.7028(3) 0.0913(4) 0.1515(19) Uani 1 1 d . . .
F3 F 0.1270(5) 0.5920(3) 0.1444(5) 0.177(3) Uani 1 1 d . . .
C2 C 0.2905(4) 0.5441(3) 0.0776(3) 0.0488(8) Uani 1 1 d . . .
C3 C 0.2288(4) 0.4407(3) 0.0554(3) 0.0576(10) Uani 1 1 d . . .
H3A H 0.1558 0.4227 0.0768 0.069 Uiso 1 1 calc R . .
C4 C 0.2713(4) 0.3634(3) 0.0029(3) 0.0497(8) Uani 1 1 d . . .
C5 C 0.1944(5) 0.2519(3) -0.0211(4) 0.0701(12) Uani 1 1 d . . .
F4 F 0.2787(4) 0.1910(3) 0.0175(4) 0.1428(17) Uani 1 1 d . . .
F5 F 0.1376(5) 0.2124(3) -0.1233(3) 0.1457(18) Uani 1 1 d . . .
F6 F 0.1000(4) 0.2411(2) 0.0171(3) 0.1206(14) Uani 1 1 d . . .
O2 O 0.3659(2) 0.37121(19) -0.0292(2) 0.0495(6) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 0.5000 0.04553(19) Uani 1 2 d S . .
O3 O 0.9882(3) 1.04949(18) 0.3686(2) 0.0500(6) Uani 1 1 d . . .
C6 C 1.0194(6) 1.0623(4) 0.2103(4) 0.0742(13) Uani 1 1 d . . .
F7 F 1.0937(5) 1.1548(3) 0.2294(3) 0.1326(15) Uani 1 1 d . . .
F8 F 0.8950(5) 1.0770(4) 0.1712(3) 0.1472(18) Uani 1 1 d . . .
F9 F 1.0405(5) 1.0030(3) 0.1349(3) 0.1156(12) Uani 1 1 d . . .
C7 C 1.0560(4) 1.0229(3) 0.3145(3) 0.0531(9) Uani 1 1 d . . .
C8 C 1.1584(4) 0.9638(3) 0.3387(4) 0.0600(10) Uani 1 1 d . . .
H8A H 1.1996 0.9483 0.2892 0.072 Uiso 1 1 calc R . .
C9 C 1.2018(4) 0.9273(3) 0.4325(3) 0.0475(8) Uani 1 1 d . . .
C10 C 1.3170(4) 0.8649(3) 0.4546(4) 0.0580(10) Uani 1 1 d . . .
F10 F 1.4137(3) 0.9000(3) 0.5495(3) 0.1351(16) Uani 1 1 d . . .
F11 F 1.2733(3) 0.7693(2) 0.4510(4) 0.1147(13) Uani 1 1 d . . .
F12 F 1.3765(4) 0.8641(3) 0.3864(3) 0.1138(12) Uani 1 1 d . . .
O4 O 1.1562(2) 0.93617(18) 0.5054(2) 0.0462(6) Uani 1 1 d . . .
O01 O 0.5879(3) 0.48115(19) 0.1740(2) 0.0535(6) Uani 1 1 d . . .
N1 N 0.7147(3) 0.4728(2) 0.2279(2) 0.0471(7) Uani 1 1 d . . .
C01 C 0.7529(4) 0.3694(3) 0.2449(3) 0.0530(9) Uani 1 1 d . . .
C02 C 0.6823(5) 0.2873(3) 0.1403(3) 0.0651(11) Uani 1 1 d . . .
H02A H 0.5822 0.2791 0.1164 0.098 Uiso 1 1 calc R . .
H02B H 0.7101 0.2211 0.1527 0.098 Uiso 1 1 calc R . .
H02C H 0.7093 0.3088 0.0847 0.098 Uiso 1 1 calc R . .
C03 C 0.7026(6) 0.3417(4) 0.3305(4) 0.0773(13) Uani 1 1 d . . .
H03A H 0.6017 0.3282 0.3002 0.116 Uiso 1 1 calc R . .
H03B H 0.7384 0.3996 0.3934 0.116 Uiso 1 1 calc R . .
H03C H 0.7356 0.2797 0.3524 0.116 Uiso 1 1 calc R . .
C04 C 0.9110(4) 0.3990(3) 0.2872(3) 0.0517(9) Uani 1 1 d . . .
C05 C 0.9929(5) 0.3475(3) 0.3762(4) 0.0713(12) Uani 1 1 d . . .
H05A H 1.0915 0.3697 0.3955 0.107 Uiso 1 1 calc R . .
H05B H 0.9673 0.2721 0.3508 0.107 Uiso 1 1 calc R . .
H05C H 0.9726 0.3677 0.4397 0.107 Uiso 1 1 calc R . .
C06 C 0.9655(5) 0.3912(3) 0.1986(4) 0.0644(11) Uani 1 1 d . . .
H06A H 1.0663 0.4051 0.2314 0.097 Uiso 1 1 calc R . .
H06B H 0.9334 0.4421 0.1548 0.097 Uiso 1 1 calc R . .
H06C H 0.9316 0.3213 0.1526 0.097 Uiso 1 1 calc R . .
N2 N 0.9337(3) 0.5138(2) 0.3340(2) 0.0480(7) Uani 1 1 d . . .
O02 O 1.0514(3) 0.5675(2) 0.3943(2) 0.0602(7) Uani 1 1 d . . .
C07 C 0.8167(4) 0.5520(3) 0.2900(3) 0.0442(7) Uani 1 1 d . . .
C08 C 0.8055(3) 0.6584(3) 0.3103(3) 0.0438(7) Uani 1 1 d . . .
C09 C 0.9082(4) 0.7444(2) 0.3786(3) 0.0455(8) Uani 1 1 d . . .
H09A H 1.0013 0.7404 0.4186 0.055 Uiso 1 1 calc R . .
N3 N 0.8593(3) 0.8312(2) 0.3803(2) 0.0477(7) Uani 1 1 d . . .
N4 N 0.7234(3) 0.8023(2) 0.3113(2) 0.0508(7) Uani 1 1 d . . .
C041 C 0.6334(4) 0.8785(3) 0.2896(4) 0.0673(12) Uani 1 1 d . . .
H04A H 0.5534 0.8564 0.3064 0.081 Uiso 1 1 calc R . .
H04B H 0.6845 0.9459 0.3391 0.081 Uiso 1 1 calc R . .
C042 C 0.5846(9) 0.8931(6) 0.1828(6) 0.141(3) Uani 1 1 d . . .
H04C H 0.5229 0.8285 0.1338 0.170 Uiso 1 1 calc R . .
H04D H 0.6636 0.9066 0.1625 0.170 Uiso 1 1 calc R . .
C043 C 0.5046(13) 0.9850(10) 0.1668(8) 0.193(6) Uani 1 1 d . . .
H04E H 0.5320 1.0312 0.2383 0.232 Uiso 1 1 calc R . .
H04F H 0.5353 1.0254 0.1222 0.232 Uiso 1 1 calc R . .
C044 C 0.3854(14) 0.9634(10) 0.1270(16) 0.270(9) Uani 1 1 d . . .
H04G H 0.3470 1.0267 0.1295 0.405 Uiso 1 1 calc R . .
H04H H 0.3530 0.9182 0.1662 0.405 Uiso 1 1 calc R . .
H04I H 0.3554 0.9272 0.0517 0.405 Uiso 1 1 calc R . .
C010 C 0.6882(4) 0.7001(3) 0.2697(3) 0.0506(8) Uani 1 1 d . . .
H01A H 0.5992 0.6630 0.2212 0.061 Uiso 1 1 calc R . .
C1S C 0.429(10) 0.356(6) 0.504(4) 0.42(7) Uani 0.50 1 d PD . 1
H1SA H 0.3373 0.3119 0.4643 0.625 Uiso 0.50 1 d PR . 1
H1SB H 0.4973 0.3234 0.4880 0.625 Uiso 0.50 1 d PR . 1
H1SC H 0.4463 0.3644 0.5787 0.625 Uiso 0.50 1 d PR . 1
C2S C 0.393(3) 0.412(3) 0.408(3) 0.66(11) Uani 0.50 1 d PD . 1
H2SA H 0.2988 0.4218 0.3833 0.794 Uiso 0.50 1 d PR . 1
H2SB H 0.4163 0.3920 0.3465 0.794 Uiso 0.50 1 d PR . 1
C3S C 0.5000 0.5000 0.5000 0.32(3) Uani 1 2 d SD . 1
H3SA H 0.5804 0.4784 0.5472 0.383 Uiso 0.50 1 d PR . 1
H3SB H 0.4575 0.5336 0.5437 0.383 Uiso 0.50 1 d PR . 1
C4S C 0.561(6) 0.582(2) 0.452(4) 0.41(6) Uani 0.50 1 d PD . 1
H4SA H 0.4800 0.5944 0.3964 0.492 Uiso 0.50 1 d PR . 1
H4SB H 0.6180 0.5535 0.4191 0.492 Uiso 0.50 1 d PR . 1
C5S C 0.601(6) 0.685(4) 0.538(3) 0.31(4) Uani 0.50 1 d PD . 1
H5SA H 0.6034 0.7414 0.4999 0.460 Uiso 0.50 1 d PR . 1
H5SB H 0.6002 0.7123 0.6072 0.460 Uiso 0.50 1 d PR . 1
H5SC H 0.6818 0.6561 0.5468 0.460 Uiso 0.50 1 d PR . 1
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
O2 Cu1 O2 179.997(2) . 2_665 ?
O2 Cu1 O1 90.16(10) . . ?
O2 Cu1 O1 89.84(10) 2_665 . ?
O2 Cu1 O1 89.84(10) . 2_665 ?
O2 Cu1 O1 90.16(10) 2_665 2_665 ?
O1 Cu1 O1 180.0 . 2_665 ?
O2 Cu1 O01 85.93(10) . . ?
O2 Cu1 O01 94.07(10) 2_665 . ?
O1 Cu1 O01 81.56(10) . . ?
O1 Cu1 O01 98.44(10) 2_665 . ?
O2 Cu1 O01 94.07(10) . 2_665 ?
O2 Cu1 O01 85.93(10) 2_665 2_665 ?
O1 Cu1 O01 98.44(10) . 2_665 ?
O1 Cu1 O01 81.56(10) 2_665 2_665 ?
O01 Cu1 O01 179.999(1) . 2_665 ?
C2 O1 Cu1 124.5(2) . . ?
F1 C1 F3 108.0(5) . . ?
F1 C1 F2 102.9(5) . . ?
F3 C1 F2 105.0(5) . . ?
F1 C1 C2 111.8(4) . . ?
F3 C1 C2 116.0(4) . . ?
F2 C1 C2 112.1(4) . . ?
O1 C2 C3 128.2(3) . . ?
O1 C2 C1 113.8(3) . . ?
C3 C2 C1 118.0(3) . . ?
C4 C3 C2 121.5(3) . . ?
O2 C4 C3 128.7(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 117.8(3) . . ?
F5 C5 F4 103.8(5) . . ?
F5 C5 F6 108.0(4) . . ?
F4 C5 F6 107.0(5) . . ?
F5 C5 C4 111.6(4) . . ?
F4 C5 C4 111.3(4) . . ?
F6 C5 C4 114.6(4) . . ?
C4 O2 Cu1 125.2(2) . . ?
O4 Cu2 O4 179.998(1) 2_776 . ?
O4 Cu2 O3 92.27(10) 2_776 2_776 ?
O4 Cu2 O3 87.73(10) . 2_776 ?
O4 Cu2 O3 87.73(10) 2_776 . ?
O4 Cu2 O3 92.27(10) . . ?
O3 Cu2 O3 179.998(1) 2_776 . ?
O4 Cu2 N3 84.63(10) 2_776 2_776 ?
O4 Cu2 N3 95.37(10) . 2_776 ?
O3 Cu2 N3 87.76(11) 2_776 2_776 ?
O3 Cu2 N3 92.25(11) . 2_776 ?
O4 Cu2 N3 95.37(10) 2_776 . ?
O4 Cu2 N3 84.63(10) . . ?
O3 Cu2 N3 92.24(11) 2_776 . ?
O3 Cu2 N3 87.75(11) . . ?
N3 Cu2 N3 180.0 2_776 . ?
C7 O3 Cu2 123.8(2) . . ?
F8 C6 F9 108.6(5) . . ?
F8 C6 F7 103.6(4) . . ?
F9 C6 F7 107.2(4) . . ?
F8 C6 C7 113.2(4) . . ?
F9 C6 C7 113.7(4) . . ?
F7 C6 C7 110.0(4) . . ?
O3 C7 C8 128.1(4) . . ?
O3 C7 C6 114.3(4) . . ?
C8 C7 C6 117.6(3) . . ?
C9 C8 C7 122.0(3) . . ?
O4 C9 C8 128.3(3) . . ?
O4 C9 C10 112.7(3) . . ?
C8 C9 C10 118.9(3) . . ?
F11 C10 F10 105.9(5) . . ?
F11 C10 F12 106.4(4) . . ?
F10 C10 F12 106.3(4) . . ?
F11 C10 C9 111.9(3) . . ?
F10 C10 C9 111.9(3) . . ?
F12 C10 C9 114.0(4) . . ?
C9 O4 Cu2 124.8(2) . . ?
N1 O01 Cu1 125.0(2) . . ?
O01 N1 C07 124.8(3) . . ?
O01 N1 C01 121.6(3) . . ?
C07 N1 C01 112.4(3) . . ?
N1 C01 C02 110.8(3) . . ?
N1 C01 C03 105.5(3) . . ?
C02 C01 C03 110.3(4) . . ?
N1 C01 C04 100.1(3) . . ?
C02 C01 C04 115.7(3) . . ?
C03 C01 C04 113.4(4) . . ?
N2 C04 C05 108.5(3) . . ?
N2 C04 C06 105.9(3) . . ?
C05 C04 C06 110.6(3) . . ?
N2 C04 C01 100.7(3) . . ?
C05 C04 C01 116.0(3) . . ?
C06 C04 C01 114.1(3) . . ?
O02 N2 C07 125.5(3) . . ?
O02 N2 C04 122.7(3) . . ?
C07 N2 C04 111.1(3) . . ?
N1 C07 N2 108.3(3) . . ?
N1 C07 C08 126.2(3) . . ?
N2 C07 C08 125.5(3) . . ?
C010 C08 C09 104.1(3) . . ?
C010 C08 C07 127.3(3) . . ?
C09 C08 C07 128.5(3) . . ?
N3 C09 C08 111.8(3) . . ?
C09 N3 N4 104.7(3) . . ?
C09 N3 Cu2 122.9(2) . . ?
N4 N3 Cu2 132.2(2) . . ?
C010 N4 N3 111.9(3) . . ?
C010 N4 C041 126.9(3) . . ?
N3 N4 C041 121.2(3) . . ?
C042 C041 N4 114.8(4) . . ?
C041 C042 C043 113.1(6) . . ?
C044 C043 C042 116.9(14) . . ?
N4 C010 C08 107.5(3) . . ?
C5S C1S C4S 159(10) 2_666 2_666 ?
C5S C1S C2S 79(8) 2_666 . ?
C4S C1S C2S 88(5) 2_666 . ?
C5S C1S C3S 127(10) 2_666 . ?
C4S C1S C3S 49(4) 2_666 . ?
C2S C1S C3S 50(2) . . ?
C3S C2S C1S 80(4) . . ?
C3S C2S C5S 103(3) . 2_666 ?
C1S C2S C5S 25(3) . 2_666 ?
C3S C2S C4S 55.2(13) . 2_666 ?
C1S C2S C4S 31(3) . 2_666 ?
C5S C2S C4S 55.0(19) 2_666 2_666 ?
C2S C3S C2S 179.998(5) 2_666 . ?
C2S C3S C4S 70(2) 2_666 . ?
C2S C3S C4S 110(2) . . ?
C2S C3S C4S 110(2) 2_666 2_666 ?
C2S C3S C4S 70(2) . 2_666 ?
C4S C3S C4S 179.999(12) . 2_666 ?
C2S C3S C1S 130(2) 2_666 . ?
C2S C3S C1S 50(2) . . ?
C4S C3S C1S 153.9(14) . . ?
C4S C3S C1S 26.1(14) 2_666 . ?
C2S C3S C1S 50(2) 2_666 2_666 ?
C2S C3S C1S 130(2) . 2_666 ?
C4S C3S C1S 26.1(14) . 2_666 ?
C4S C3S C1S 153.9(14) 2_666 2_666 ?
C1S C3S C1S 179.997(7) . 2_666 ?
C1S C4S C3S 105(5) 2_666 . ?
C1S C4S C5S 9(7) 2_666 . ?
C3S C4S C5S 104(4) . . ?
C1S C4S C2S 61(3) 2_666 2_666 ?
C3S C4S C2S 55.1(15) . 2_666 ?
C5S C4S C2S 56(4) . 2_666 ?
C1S C5S C4S 12(8) 2_666 . ?
C1S C5S C2S 76(9) 2_666 2_666 ?
C4S C5S C2S 69(3) . 2_666 ?
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 O2 1.962(2) . ?
Cu1 O2 1.962(2) 2_665 ?
Cu1 O1 1.975(3) . ?
Cu1 O1 1.975(3) 2_665 ?
Cu1 O01 2.253(3) . ?
Cu1 O01 2.253(3) 2_665 ?
O1 C2 1.242(4) . ?
C1 F1 1.234(6) . ?
C1 F3 1.252(5) . ?
C1 F2 1.292(6) . ?
C1 C2 1.500(5) . ?
C2 C3 1.373(5) . ?
C3 C4 1.368(5) . ?
C4 O2 1.232(4) . ?
C4 C5 1.516(5) . ?
C5 F5 1.277(6) . ?
C5 F4 1.287(6) . ?
C5 F6 1.290(5) . ?
Cu2 O4 1.922(2) 2_776 ?
Cu2 O4 1.922(2) . ?
Cu2 O3 1.955(3) 2_776 ?
Cu2 O3 1.955(3) . ?
Cu2 N3 2.466(3) 2_776 ?
Cu2 N3 2.466(3) . ?
O3 C7 1.247(4) . ?
C6 F8 1.270(6) . ?
C6 F9 1.294(5) . ?
C6 F7 1.301(6) . ?
C6 C7 1.508(6) . ?
C7 C8 1.376(5) . ?
C8 C9 1.364(6) . ?
C9 O4 1.249(4) . ?
C9 C10 1.512(5) . ?
C10 F11 1.277(5) . ?
C10 F10 1.277(5) . ?
C10 F12 1.299(5) . ?
O01 N1 1.290(4) . ?
N1 C07 1.320(4) . ?
N1 C01 1.493(5) . ?
C01 C02 1.509(5) . ?
C01 C03 1.521(6) . ?
C01 C04 1.527(6) . ?
C04 N2 1.500(4) . ?
C04 C05 1.507(5) . ?
C04 C06 1.511(5) . ?
N2 O02 1.251(4) . ?
N2 C07 1.349(4) . ?
C07 C08 1.415(5) . ?
C08 C010 1.371(5) . ?
C08 C09 1.396(5) . ?
C09 N3 1.311(4) . ?
N3 N4 1.354(4) . ?
N4 C010 1.326(4) . ?
N4 C041 1.451(4) . ?
C041 C042 1.395(8) . ?
C042 C043 1.553(9) . ?
C043 C044 1.148(14) . ?
C1S C5S 0.67(9) 2_666 ?
C1S C4S 0.90(7) 2_666 ?
C1S C2S 1.54(2) . ?
C1S C3S 1.97(8) . ?
C2S C3S 1.54(2) . ?
C2S C5S 1.56(10) 2_666 ?
C2S C4S 1.76(5) 2_666 ?
C3S C2S 1.54(2) 2_666 ?
C3S C4S 1.538(19) . ?
C3S C4S 1.538(19) 2_666 ?
C3S C1S 1.97(8) 2_666 ?
C4S C1S 0.90(7) 2_666 ?
C4S C5S 1.54(2) . ?
C4S C2S 1.76(5) 2_666 ?
C5S C1S 0.67(9) 2_666 ?
C5S C2S 1.56(10) 2_666 ?
