#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306266.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_4306266
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 H30.5 Cu F12 I0.5 N4 O6'
_chemical_formula_weight         856.04
_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)) iodopentane 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                98.580(2)
_cell_angle_beta                 108.684(2)
_cell_angle_gamma                98.251(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6318(12)
_cell_length_b                   13.2653(15)
_cell_length_c                   13.3090(15)
_cell_measurement_reflns_used    7961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.33
_cell_volume                     1721.1(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            13175
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             858
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.7433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                4556
_reflns_number_total             4941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011074_si_001_66.cif
_cod_data_source_block           C5I-100
_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 H30.50 Cu F12 I0.50 N4 O6'
_cod_database_code               4306266
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 1.0000 1.0000 0.01823(11) Uani 1 2 d S . .
O1 O 0.11294(14) 0.91777(11) 0.94481(11) 0.0206(3) Uani 1 1 d . . .
C1 C 0.2707(2) 0.87597(19) 0.8652(2) 0.0277(5) Uani 1 1 d . . .
F1 F 0.1786(18) 0.8384(12) 0.7611(12) 0.045(2) Uani 0.50 1 d P . .
F2 F 0.3818(19) 0.9114(15) 0.852(2) 0.066(5) Uani 0.50 1 d P . .
F3 F 0.2811(12) 0.7910(11) 0.9156(18) 0.0240(18) Uani 0.50 1 d P . .
F1A F 0.2777(17) 0.7944(15) 0.901(2) 0.051(6) Uani 0.50 1 d P . .
F2A F 0.197(2) 0.8490(14) 0.7662(15) 0.082(5) Uani 0.50 1 d P . .
F3A F 0.4007(19) 0.9119(14) 0.873(2) 0.048(3) Uani 0.50 1 d P . .
C2 C 0.2159(2) 0.95676(17) 0.92509(16) 0.0211(5) Uani 1 1 d . . .
C3 C 0.2809(2) 1.06071(17) 0.94906(18) 0.0242(5) Uani 1 1 d . . .
H3A H 0.3597 1.0786 0.9312 0.029 Uiso 1 1 calc R . .
C4 C 0.2331(2) 1.13921(17) 0.99855(17) 0.0213(5) Uani 1 1 d . . .
C5 C 0.3100(2) 1.25175(18) 1.0210(2) 0.0291(6) Uani 1 1 d . . .
F4 F 0.2338(8) 1.3097(9) 0.9714(12) 0.063(4) Uani 0.50 1 d P . .
F5 F 0.3563(14) 1.2935(11) 1.1275(8) 0.059(3) Uani 0.50 1 d P . .
F6 F 0.4069(14) 1.2592(11) 0.9978(11) 0.061(4) Uani 0.50 1 d P . .
F4A F 0.2326(12) 1.3042(11) 0.9567(13) 0.083(4) Uani 0.50 1 d P . .
F5A F 0.3346(15) 1.3014(11) 1.1179(9) 0.079(4) Uani 0.50 1 d P . .
F6A F 0.4315(12) 1.2614(10) 0.9932(8) 0.0297(14) Uani 0.50 1 d P . .
O2 O 0.13052(13) 1.13067(11) 1.02730(11) 0.0214(3) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.5000 1.5000 0.01766(11) Uani 1 2 d S . .
O3 O 0.65623(13) 1.44136(11) 1.49622(11) 0.0201(3) Uani 1 1 d . . .
C6 C 0.8104(2) 1.37009(17) 1.43271(18) 0.0257(5) Uani 1 1 d . . .
F7 F 0.86659(13) 1.36930(11) 1.35649(12) 0.0380(3) Uani 1 1 d . . .
F8 F 0.907(3) 1.402(2) 1.5311(16) 0.037(3) Uani 0.50 1 d P . .
F9 F 0.76505(14) 1.27160(10) 1.43358(12) 0.0387(3) Uani 1 1 d . . .
F7A F 0.912(3) 1.421(2) 1.5239(18) 0.049(5) Uani 0.50 1 d P . .
C7 C 0.6955(2) 1.43032(16) 1.41593(17) 0.0201(5) Uani 1 1 d . . .
C8 C 0.6460(2) 1.46328(16) 1.31893(18) 0.0233(5) Uani 1 1 d . . .
H8A H 0.6821 1.4459 1.2634 0.028 Uiso 1 1 calc R . .
C9 C 0.5443(2) 1.52157(16) 1.30149(17) 0.0207(5) Uani 1 1 d . . .
C10 C 0.4988(2) 1.5578(2) 1.19329(19) 0.0290(5) Uani 1 1 d . . .
F10 F 0.5165(19) 1.5002(7) 1.1140(11) 0.032(2) Uani 0.50 1 d P . .
F11 F 0.556(2) 1.6441(11) 1.1950(13) 0.041(3) Uani 0.50 1 d P . .
F12 F 0.371(2) 1.5697(12) 1.1648(17) 0.043(3) Uani 0.50 1 d P . .
F10A F 0.538(2) 1.5009(10) 1.1171(13) 0.057(5) Uani 0.50 1 d P . .
F11A F 0.5647(18) 1.6671(11) 1.2155(12) 0.034(2) Uani 0.50 1 d P . .
F12A F 0.363(3) 1.5387(12) 1.1500(18) 0.047(3) Uani 0.50 1 d P . .
O4 O 0.48483(14) 1.55157(11) 1.36454(11) 0.0205(3) Uani 1 1 d . . .
O01 O 0.07992(13) 0.98422(11) 1.18430(12) 0.0231(3) Uani 1 1 d . . .
N1 N 0.20251(16) 0.97273(13) 1.23409(14) 0.0190(4) Uani 1 1 d . . .
C01 C 0.2339(2) 0.86792(16) 1.25076(17) 0.0220(5) Uani 1 1 d . . .
C02 C 0.1861(2) 0.84333(18) 1.34320(19) 0.0298(5) Uani 1 1 d . . .
H02A H 0.0868 0.8276 1.3175 0.045 Uiso 1 1 calc R . .
H02B H 0.2208 0.9036 1.4039 0.045 Uiso 1 1 calc R . .
H02C H 0.2203 0.7830 1.3673 0.045 Uiso 1 1 calc R . .
C03 C 0.1599(2) 0.78446(17) 1.14795(18) 0.0272(5) Uani 1 1 d . . .
H03A H 0.0620 0.7734 1.1334 0.041 Uiso 1 1 calc R . .
H03B H 0.1907 0.7192 1.1577 0.041 Uiso 1 1 calc R . .
H03C H 0.1793 0.8071 1.0867 0.041 Uiso 1 1 calc R . .
C04 C 0.3909(2) 0.89375(16) 1.28385(17) 0.0220(5) Uani 1 1 d . . .
C05 C 0.4410(2) 0.88302(18) 1.18770(18) 0.0268(5) Uani 1 1 d . . .
H05A H 0.5404 0.9004 1.2145 0.040 Uiso 1 1 calc R . .
H05B H 0.4051 0.9305 1.1412 0.040 Uiso 1 1 calc R . .
H05C H 0.4095 0.8112 1.1459 0.040 Uiso 1 1 calc R . .
C06 C 0.4676(2) 0.83894(18) 1.36953(19) 0.0300(5) Uani 1 1 d . . .
H06A H 0.5653 0.8601 1.3852 0.045 Uiso 1 1 calc R . .
H06B H 0.4394 0.7634 1.3427 0.045 Uiso 1 1 calc R . .
H06C H 0.4475 0.8581 1.4359 0.045 Uiso 1 1 calc R . .
N2 N 0.41987(17) 1.00926(13) 1.33003(14) 0.0208(4) Uani 1 1 d . . .
O02 O 0.54009(14) 1.06117(12) 1.38544(12) 0.0273(4) Uani 1 1 d . . .
C07 C 0.3081(2) 1.05095(16) 1.29155(16) 0.0189(5) Uani 1 1 d . . .
C08 C 0.30437(19) 1.15948(16) 1.31189(16) 0.0180(4) Uani 1 1 d . . .
C09 C 0.4102(2) 1.24399(16) 1.37862(16) 0.0194(5) Uani 1 1 d . . .
H09A H 0.4995 1.2371 1.4176 0.023 Uiso 1 1 calc R . .
N3 N 0.36908(16) 1.33398(13) 1.37993(14) 0.0199(4) Uani 1 1 d . . .
N4 N 0.23620(16) 1.30896(13) 1.31244(14) 0.0191(4) Uani 1 1 d . . .
C041 C 0.1603(2) 1.39304(17) 1.29656(18) 0.0239(5) Uani 1 1 d . . .
H04A H 0.2249 1.4588 1.3078 0.029 Uiso 1 1 calc R . .
H04B H 0.1176 1.4018 1.3525 0.029 Uiso 1 1 calc R . .
C042 C 0.0518(2) 1.37512(18) 1.18652(19) 0.0309(5) Uani 1 1 d . . .
H04C H -0.0188 1.3135 1.1772 0.037 Uiso 1 1 calc R . .
H04D H 0.0919 1.3611 1.1295 0.037 Uiso 1 1 calc R . .
C043 C -0.0127(2) 1.47095(19) 1.1746(2) 0.0329(6) Uani 1 1 d . . .
H04E H -0.0434 1.4889 1.2366 0.039 Uiso 1 1 calc R . .
H04F H 0.0570 1.5306 1.1777 0.039 Uiso 1 1 calc R . .
C044 C -0.1318(3) 1.4549(2) 1.0702(2) 0.0516(8) Uani 1 1 d . . .
H04G H -0.1685 1.5186 1.0673 0.077 Uiso 1 1 calc R . .
H04H H -0.2023 1.3970 1.0673 0.077 Uiso 1 1 calc R . .
H04I H -0.1018 1.4388 1.0084 0.077 Uiso 1 1 calc R . .
C010 C 0.1940(2) 1.20680(16) 1.27191(16) 0.0194(5) Uani 1 1 d . . .
H01A H 0.1054 1.1724 1.2246 0.023 Uiso 1 1 calc R . .
I1S I 0.15597(7) 0.24919(5) 0.55412(5) 0.03456(14) Uani 0.50 1 d P . .
C2S C 0.0092(5) 0.1119(5) 0.4654(4) 0.0315(12) Uani 0.50 1 d P . .
H2SA H 0.0144 0.0948 0.3944 0.038 Uiso 0.50 1 d PR . .
H2SB H -0.0797 0.1251 0.4570 0.038 Uiso 0.50 1 d PR . .
C3S C 0.0276(7) 0.0186(6) 0.5191(6) 0.028(2) Uani 0.50 1 d P . .
H3SA H 0.0296 0.0375 0.5922 0.033 Uiso 0.50 1 d PR . .
H3SB H 0.1134 0.0016 0.5222 0.033 Uiso 0.50 1 d PR . .
C4S C -0.0845(6) -0.0779(5) 0.4592(5) 0.0293(15) Uani 0.50 1 d P . .
H4SA H -0.0904 -0.0934 0.3848 0.035 Uiso 0.50 1 d PR . .
H4SB H -0.1693 -0.0618 0.4603 0.035 Uiso 0.50 1 d PR . .
C5S C -0.0643(6) -0.1746(5) 0.5053(5) 0.0318(13) Uani 0.50 1 d P . .
H5SA H -0.0690 -0.1639 0.5768 0.038 Uiso 0.50 1 d PR . .
H5SB H 0.0227 -0.1896 0.5095 0.038 Uiso 0.50 1 d PR . .
C6S C -0.1748(15) -0.2655(13) 0.4342(14) 0.128(8) Uani 0.50 1 d P . .
H6SA H -0.1656 -0.3282 0.4612 0.192 Uiso 0.50 1 d PR . .
H6SB H -0.2611 -0.2494 0.4307 0.192 Uiso 0.50 1 d PR . .
H6SC H -0.1690 -0.2752 0.3630 0.192 Uiso 0.50 1 d PR . .
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'
I I -0.4742 1.8119 '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 180.000(1) 2_577 . ?
O2 Cu1 O1 92.03(6) 2_577 2_577 ?
O2 Cu1 O1 87.97(6) . 2_577 ?
O2 Cu1 O1 87.97(6) 2_577 . ?
O2 Cu1 O1 92.03(6) . . ?
O1 Cu1 O1 179.999(2) 2_577 . ?
O2 Cu1 O01 93.37(5) 2_577 2_577 ?
O2 Cu1 O01 86.63(5) . 2_577 ?
O1 Cu1 O01 99.24(5) 2_577 2_577 ?
O1 Cu1 O01 80.76(5) . 2_577 ?
O2 Cu1 O01 86.63(5) 2_577 . ?
O2 Cu1 O01 93.37(5) . . ?
O1 Cu1 O01 80.76(5) 2_577 . ?
O1 Cu1 O01 99.24(5) . . ?
O01 Cu1 O01 179.999(1) 2_577 . ?
C2 O1 Cu1 124.20(13) . . ?
F1A C1 F2A 106.6(13) . . ?
F1A C1 F2 110.6(12) . . ?
F2A C1 F2 97.4(14) . . ?
F1A C1 F3A 103.1(11) . . ?
F2A C1 F3A 108.7(13) . . ?
F2 C1 F3A 12(2) . . ?
F1A C1 F1 101.5(11) . . ?
F2A C1 F1 7.5(12) . . ?
F2 C1 F1 104.6(13) . . ?
F3A C1 F1 115.7(11) . . ?
F1A C1 F3 5.9(18) . . ?
F2A C1 F3 111.9(11) . . ?
F2 C1 F3 111.5(11) . . ?
F3A C1 F3 103.1(10) . . ?
F1 C1 F3 106.6(9) . . ?
F1A C1 C2 114.9(11) . . ?
F2A C1 C2 110.7(9) . . ?
F2 C1 C2 114.9(9) . . ?
F3A C1 C2 112.3(8) . . ?
F1 C1 C2 108.9(7) . . ?
F3 C1 C2 109.9(8) . . ?
O1 C2 C3 128.5(2) . . ?
O1 C2 C1 113.31(18) . . ?
C3 C2 C1 118.22(19) . . ?
C4 C3 C2 121.6(2) . . ?
O2 C4 C3 128.2(2) . . ?
O2 C4 C5 113.67(19) . . ?
C3 C4 C5 118.11(19) . . ?
F6 C5 F5A 111.8(10) . . ?
F6 C5 F4 108.4(8) . . ?
F5A C5 F4 97.0(10) . . ?
F6 C5 F4A 103.5(9) . . ?
F5A C5 F4A 105.1(10) . . ?
F4 C5 F4A 8.2(13) . . ?
F6 C5 F5 104.1(9) . . ?
F5A C5 F5 11.5(13) . . ?
F4 C5 F5 108.0(9) . . ?
F4A C5 F5 116.0(10) . . ?
F6 C5 F6A 0.6(10) . . ?
F5A C5 F6A 111.3(8) . . ?
F4 C5 F6A 108.7(6) . . ?
F4A C5 F6A 103.8(7) . . ?
F5 C5 F6A 103.5(8) . . ?
F6 C5 C4 113.6(7) . . ?
F5A C5 C4 113.0(6) . . ?
F4 C5 C4 111.8(6) . . ?
F4A C5 C4 109.0(6) . . ?
F5 C5 C4 110.6(6) . . ?
F6A C5 C4 113.8(5) . . ?
C4 O2 Cu1 124.72(14) . . ?
O3 Cu2 O3 179.999(3) 2_688 . ?
O3 Cu2 O4 87.96(6) 2_688 . ?
O3 Cu2 O4 92.04(6) . . ?
O3 Cu2 O4 92.04(6) 2_688 2_688 ?
O3 Cu2 O4 87.96(6) . 2_688 ?
O4 Cu2 O4 180.00(3) . 2_688 ?
O3 Cu2 N3 84.24(6) 2_688 2_688 ?
O3 Cu2 N3 95.76(6) . 2_688 ?
O4 Cu2 N3 94.35(6) . 2_688 ?
O4 Cu2 N3 85.65(6) 2_688 2_688 ?
O3 Cu2 N3 95.76(6) 2_688 . ?
O3 Cu2 N3 84.24(6) . . ?
O4 Cu2 N3 85.65(6) . . ?
O4 Cu2 N3 94.35(6) 2_688 . ?
N3 Cu2 N3 179.999(2) 2_688 . ?
C7 O3 Cu2 124.56(13) . . ?
F9 C6 F7 107.48(18) . . ?
F9 C6 F7A 114.1(13) . . ?
F7 C6 F7A 103.9(12) . . ?
F9 C6 F8 101.4(14) . . ?
F7 C6 F8 109.8(11) . . ?
F7A C6 F8 13(3) . . ?
F9 C6 C7 110.32(17) . . ?
F7 C6 C7 113.60(18) . . ?
F7A C6 C7 107.5(12) . . ?
F8 C6 C7 113.4(11) . . ?
O3 C7 C8 128.5(2) . . ?
O3 C7 C6 112.13(18) . . ?
C8 C7 C6 119.35(19) . . ?
C7 C8 C9 121.3(2) . . ?
O4 C9 C8 128.39(19) . . ?
O4 C9 C10 113.74(18) . . ?
C8 C9 C10 117.84(19) . . ?
F11 C10 F10 103.4(10) . . ?
F11 C10 F12 100.6(13) . . ?
F10 C10 F12 110.0(12) . . ?
F11 C10 F12A 115.5(13) . . ?
F10 C10 F12A 95.9(12) . . ?
F12 C10 F12A 17.8(12) . . ?
F11 C10 F10A 99.2(10) . . ?
F10 C10 F10A 8.5(16) . . ?
F12 C10 F10A 118.3(11) . . ?
F12A C10 F10A 104.5(12) . . ?
F11 C10 F11A 11.0(14) . . ?
F10 C10 F11A 114.1(8) . . ?
F12 C10 F11A 98.3(10) . . ?
F12A C10 F11A 114.8(11) . . ?
F10A C10 F11A 109.5(9) . . ?
F11 C10 C9 115.1(8) . . ?
F10 C10 C9 114.8(6) . . ?
F12 C10 C9 111.7(10) . . ?
F12A C10 C9 110.4(11) . . ?
F10A C10 C9 111.0(7) . . ?
F11A C10 C9 106.7(7) . . ?
C9 O4 Cu2 123.22(13) . . ?
N1 O01 Cu1 123.19(11) . . ?
O01 N1 C07 124.89(17) . . ?
O01 N1 C01 122.01(16) . . ?
C07 N1 C01 112.12(16) . . ?
N1 C01 C03 111.02(17) . . ?
N1 C01 C02 106.14(17) . . ?
C03 C01 C02 110.43(18) . . ?
N1 C01 C04 100.05(15) . . ?
C03 C01 C04 115.12(18) . . ?
C02 C01 C04 113.28(18) . . ?
N2 C04 C06 109.74(17) . . ?
N2 C04 C05 105.67(17) . . ?
C06 C04 C05 110.71(18) . . ?
N2 C04 C01 100.38(16) . . ?
C06 C04 C01 115.34(18) . . ?
C05 C04 C01 113.99(18) . . ?
O02 N2 C07 125.55(17) . . ?
O02 N2 C04 122.27(16) . . ?
C07 N2 C04 111.46(16) . . ?
N1 C07 N2 108.21(17) . . ?
N1 C07 C08 126.23(18) . . ?
N2 C07 C08 125.54(18) . . ?
C010 C08 C09 103.68(18) . . ?
C010 C08 C07 127.96(19) . . ?
C09 C08 C07 128.35(18) . . ?
N3 C09 C08 111.69(18) . . ?
C09 N3 N4 104.96(16) . . ?
C09 N3 Cu2 125.21(13) . . ?
N4 N3 Cu2 129.29(12) . . ?
C010 N4 N3 112.21(16) . . ?
C010 N4 C041 129.32(17) . . ?
N3 N4 C041 118.45(16) . . ?
N4 C041 C042 114.34(18) . . ?
C041 C042 C043 110.25(19) . . ?
C044 C043 C042 113.3(2) . . ?
N4 C010 C08 107.44(18) . . ?
C5S I1S C2S 6.4(3) 2_556 . ?
C5S I1S C4S 39.5(3) 2_556 2_556 ?
C2S I1S C4S 33.2(2) . 2_556 ?
C5S C2S C4S 87.9(6) 2_556 2_556 ?
C5S C2S C3S 122.2(6) 2_556 . ?
C4S C2S C3S 34.7(3) 2_556 . ?
C5S C2S C3S 145.3(6) 2_556 2_556 ?
C4S C2S C3S 57.6(5) 2_556 2_556 ?
C3S C2S C3S 23.1(4) . 2_556 ?
C5S C2S I1S 8.8(4) 2_556 . ?
C4S C2S I1S 79.0(4) 2_556 . ?
C3S C2S I1S 113.4(3) . . ?
C3S C2S I1S 136.5(3) 2_556 . ?
C3S C3S C4S 153(2) 2_556 2_556 ?
C3S C3S C2S 98.9(16) 2_556 . ?
C4S C3S C2S 55.4(6) 2_556 . ?
C3S C3S C4S 14.7(12) 2_556 . ?
C4S C3S C4S 168.1(9) 2_556 . ?
C2S C3S C4S 113.1(5) . . ?
C3S C3S C2S 58.0(14) 2_556 2_556 ?
C4S C3S C2S 147.4(8) 2_556 2_556 ?
C2S C3S C2S 156.9(4) . 2_556 ?
C4S C3S C2S 43.8(3) . 2_556 ?
C3S C4S C2S 90.0(7) 2_556 2_556 ?
C3S C4S C5S 125.9(7) 2_556 . ?
C2S C4S C5S 36.2(3) 2_556 . ?
C3S C4S C3S 11.9(9) 2_556 . ?
C2S C4S C3S 78.5(6) 2_556 . ?
C5S C4S C3S 114.7(6) . . ?
C3S C4S I1S 156.6(7) 2_556 2_556 ?
C2S C4S I1S 67.8(4) 2_556 2_556 ?
C5S C4S I1S 31.5(3) . 2_556 ?
C3S C4S I1S 146.1(5) . 2_556 ?
C2S C5S I1S 164.8(7) 2_556 2_556 ?
C2S C5S C6S 165.4(9) 2_556 . ?
I1S C5S C6S 0.6(7) 2_556 . ?
C2S C5S C4S 55.9(5) 2_556 . ?
I1S C5S C4S 108.9(4) 2_556 . ?
C6S C5S C4S 109.5(8) . . ?
I1S C6S C5S 3(3) 2_556 . ?
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 1.9649(14) 2_577 ?
Cu1 O2 1.9649(14) . ?
Cu1 O1 1.9681(14) 2_577 ?
Cu1 O1 1.9681(14) . ?
Cu1 O01 2.3772(14) 2_577 ?
Cu1 O01 2.3772(14) . ?
O1 C2 1.264(2) . ?
C1 F1A 1.25(2) . ?
C1 F2A 1.262(19) . ?
C1 F2 1.281(17) . ?
C1 F3A 1.361(18) . ?
C1 F1 1.384(17) . ?
C1 F3 1.39(2) . ?
C1 C2 1.531(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.392(3) . ?
C4 O2 1.262(3) . ?
C4 C5 1.532(3) . ?
C5 F6 1.162(15) . ?
C5 F5A 1.284(12) . ?
C5 F4 1.293(10) . ?
C5 F4A 1.335(12) . ?
C5 F5 1.342(11) . ?
C5 F6A 1.447(14) . ?
Cu2 O3 1.9440(14) 2_688 ?
Cu2 O3 1.9440(14) . ?
Cu2 O4 1.9894(14) . ?
Cu2 O4 1.9894(14) 2_688 ?
Cu2 N3 2.4466(18) 2_688 ?
Cu2 N3 2.4466(18) . ?
O3 C7 1.263(3) . ?
C6 F9 1.329(3) . ?
C6 F7 1.332(3) . ?
C6 F7A 1.34(2) . ?
C6 F8 1.34(2) . ?
C6 C7 1.530(3) . ?
C7 C8 1.391(3) . ?
C8 C9 1.398(3) . ?
C9 O4 1.255(3) . ?
C9 C10 1.538(3) . ?
C10 F11 1.210(18) . ?
C10 F10 1.289(14) . ?
C10 F12 1.33(2) . ?
C10 F12A 1.34(3) . ?
C10 F10A 1.380(17) . ?
C10 F11A 1.458(15) . ?
O01 N1 1.302(2) . ?
N1 C07 1.342(3) . ?
N1 C01 1.507(3) . ?
C01 C03 1.525(3) . ?
C01 C02 1.533(3) . ?
C01 C04 1.555(3) . ?
C04 N2 1.511(3) . ?
C04 C06 1.522(3) . ?
C04 C05 1.531(3) . ?
N2 O02 1.282(2) . ?
N2 C07 1.365(3) . ?
C07 C08 1.433(3) . ?
C08 C010 1.402(3) . ?
C08 C09 1.418(3) . ?
C09 N3 1.329(3) . ?
N3 N4 1.370(2) . ?
N4 C010 1.335(3) . ?
N4 C041 1.470(3) . ?
C041 C042 1.505(3) . ?
C042 C043 1.533(3) . ?
C043 C044 1.512(3) . ?
I1S C5S 1.245(7) 2_556 ?
I1S C2S 2.123(7) . ?
I1S C4S 2.252(6) 2_556 ?
C2S C5S 0.897(6) 2_556 ?
C2S C4S 1.256(7) 2_556 ?
C2S C3S 1.525(11) . ?
C2S C3S 1.776(10) 2_556 ?
C3S C3S 0.705(10) 2_556 ?
C3S C4S 0.867(8) 2_556 ?
C3S C4S 1.530(9) . ?
C3S C2S 1.776(10) 2_556 ?
C4S C3S 0.867(8) 2_556 ?
C4S C2S 1.256(7) 2_556 ?
C4S C5S 1.515(7) . ?
C4S I1S 2.252(6) 2_556 ?
C5S C2S 0.897(6) 2_556 ?
C5S I1S 1.245(6) 2_556 ?
C5S C6S 1.507(15) . ?
C6S I1S 0.262(16) 2_556 ?
