#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325661.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_4325661
loop_
_publ_author_name
'Galina V. Romanenko'
'Ksenia Yu. Maryunina'
'Artem S. Bogomyakov'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
_publ_section_title
;
 Relationship between the Thermally Induced Reorientations of Aromatic
 Solvate Molecules in Cu(hfac)2- Nitroxide Breathing Crystals and the
 Character of the Magnetic Anomaly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6597
_journal_page_last               6609
_journal_paper_doi               10.1021/ic200444e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C28.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         817.11
_chemical_name_systematic
; 
 ? 
;
_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                98.783(6)
_cell_angle_beta                 105.985(6)
_cell_angle_gamma                101.687(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4354(10)
_cell_length_b                   13.0352(12)
_cell_length_c                   13.4418(13)
_cell_measurement_reflns_used    5434
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.21
_cell_volume                     1678.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18969
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8498
_exptl_absorpt_correction_T_min  0.7756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                5934
_reflns_number_total             8497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_66.cif
_cod_data_source_block           124krez090
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325661
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_group
Cu1 Cu 0.5000 0.5000 0.5000 0.02127(9) Uani 1 2 d S .
O1 O 0.33867(15) 0.36335(13) 0.45998(11) 0.0364(4) Uani 1 1 d . .
C1 C 0.1520(2) 0.23509(19) 0.46717(18) 0.0351(5) Uani 1 1 d . .
F1 F 0.2285(15) 0.1600(11) 0.4945(10) 0.056(2) Uani 0.50 1 d P .
F2 F 0.0788(16) 0.1996(12) 0.3615(10) 0.058(3) Uani 0.50 1 d P .
F3 F 0.041(3) 0.2164(16) 0.5033(19) 0.042(4) Uani 0.50 1 d P .
F1A F 0.2319(14) 0.1831(12) 0.5026(12) 0.079(4) Uani 0.50 1 d P .
F2A F 0.1067(17) 0.2008(11) 0.3649(10) 0.075(4) Uani 0.50 1 d P .
F3A F 0.062(3) 0.2218(16) 0.5161(19) 0.036(3) Uani 0.50 1 d P .
C2 C 0.2369(2) 0.35163(18) 0.49381(15) 0.0294(5) Uani 1 1 d . .
C3 C 0.1943(2) 0.42997(17) 0.54951(16) 0.0283(5) Uani 1 1 d . .
H3A H 0.1168 0.4084 0.5726 0.034 Uiso 1 1 calc R .
C4 C 0.2609(2) 0.53878(18) 0.57263(16) 0.0292(5) Uani 1 1 d . .
C5 C 0.2084(2) 0.61721(19) 0.63634(19) 0.0374(5) Uani 1 1 d . .
F4 F 0.1851(19) 0.6893(16) 0.5752(13) 0.0433(19) Uani 0.50 1 d P .
F5 F 0.3221(13) 0.6646(13) 0.7287(14) 0.0419(18) Uani 0.50 1 d P .
F6 F 0.084(2) 0.5691(17) 0.6545(17) 0.0430(19) Uani 0.50 1 d P .
F4A F 0.168(2) 0.6959(16) 0.5951(14) 0.047(2) Uani 0.50 1 d P .
F5A F 0.2896(13) 0.6708(14) 0.7269(14) 0.051(3) Uani 0.50 1 d P .
F6A F 0.112(2) 0.5767(18) 0.6663(18) 0.060(4) Uani 0.50 1 d P .
O2 O 0.36067(15) 0.58359(12) 0.54707(12) 0.0366(4) Uani 1 1 d . .
Cu2 Cu 0.0000 0.0000 0.0000 0.02537(10) Uani 1 2 d S .
O3 O 0.00545(15) 0.05791(10) -0.12624(11) 0.0290(3) Uani 1 1 d . .
C6 C 0.0431(3) 0.0751(2) -0.2867(2) 0.0430(6) Uani 1 1 d . .
F7 F -0.0983(5) 0.0620(4) -0.3318(4) 0.0322(11) Uani 0.50 1 d P .
F7A F 0.0931(15) 0.0342(12) -0.3575(10) 0.067(3) Uani 0.50 1 d P .
F9 F -0.0837(12) 0.0675(9) -0.3280(8) 0.125(4) Uani 0.50 1 d P .
F9A F 0.0748(14) 0.0188(11) -0.3635(8) 0.040(2) Uani 0.50 1 d P .
F8 F 0.0951(5) 0.1821(5) -0.2655(6) 0.0377(12) Uani 0.50 1 d P .
F8A F 0.1100(11) 0.1715(7) -0.2644(7) 0.130(4) Uani 0.50 1 d P .
C7 C 0.0727(2) 0.03124(16) -0.18533(17) 0.0315(5) Uani 1 1 d . .
C8 C 0.1688(2) -0.02985(17) -0.16850(17) 0.0351(5) Uani 1 1 d . .
H8A H 0.2121 -0.0445 -0.2207 0.042 Uiso 1 1 calc R .
C9 C 0.2027(2) -0.06961(15) -0.07807(16) 0.0279(5) Uani 1 1 d . .
C10 C 0.3109(3) -0.13420(19) -0.0627(2) 0.0357(5) Uani 1 1 d . .
F10 F 0.259(2) -0.2264(15) -0.069(2) 0.042(3) Uani 0.50 1 d P .
F11 F 0.377(3) -0.135(2) -0.1237(16) 0.037(2) Uani 0.50 1 d P .
F12 F 0.4198(18) -0.095(2) 0.039(2) 0.043(2) Uani 0.50 1 d P .
F10A F 0.3889(18) -0.103(2) 0.028(2) 0.050(3) Uani 0.50 1 d P .
F11A F 0.247(3) -0.2470(16) -0.072(2) 0.041(2) Uani 0.50 1 d P .
F12A F 0.381(3) -0.125(2) -0.1423(17) 0.038(2) Uani 0.50 1 d P .
O4 O 0.15284(14) -0.06283(10) -0.00276(11) 0.0272(3) Uani 1 1 d . .
O01 O 0.45900(13) 0.51564(10) 0.34900(11) 0.0253(3) Uani 1 1 d . .
N1 N 0.34432(16) 0.53373(12) 0.29395(13) 0.0227(3) Uani 1 1 d . .
C01 C 0.3375(2) 0.64506(15) 0.27830(16) 0.0261(4) Uani 1 1 d . .
C02 C 0.4207(3) 0.66846(18) 0.20329(19) 0.0401(6) Uani 1 1 d . .
H02A H 0.3783 0.6154 0.1358 0.060 Uiso 1 1 calc R .
H02B H 0.5154 0.6644 0.2354 0.060 Uiso 1 1 calc R .
H02C H 0.4216 0.7406 0.1905 0.060 Uiso 1 1 calc R .
C03 C 0.4001(2) 0.72712(15) 0.38281(16) 0.0304(5) Uani 1 1 d . .
H03A H 0.5000 0.7360 0.4080 0.046 Uiso 1 1 calc R .
H03B H 0.3596 0.7023 0.4354 0.046 Uiso 1 1 calc R .
H03C H 0.3811 0.7961 0.3727 0.046 Uiso 1 1 calc R .
C04 C 0.1798(2) 0.62497(15) 0.22708(15) 0.0266(4) Uani 1 1 d . .
C05 C 0.1031(2) 0.63929(17) 0.30797(17) 0.0309(5) Uani 1 1 d . .
H05A H 0.0040 0.6238 0.2707 0.046 Uiso 1 1 calc R .
H05B H 0.1365 0.7134 0.3498 0.046 Uiso 1 1 calc R .
H05C H 0.1197 0.5898 0.3553 0.046 Uiso 1 1 calc R .
C06 C 0.1355(3) 0.68543(18) 0.14044(17) 0.0397(6) Uani 1 1 d . .
H06A H 0.0346 0.6674 0.1128 0.060 Uiso 1 1 calc R .
H06B H 0.1722 0.6649 0.0828 0.060 Uiso 1 1 calc R .
H06C H 0.1713 0.7629 0.1700 0.060 Uiso 1 1 calc R .
N2 N 0.14018(18) 0.50659(13) 0.17919(13) 0.0271(4) Uani 1 1 d . .
O02 O 0.02244(16) 0.45809(12) 0.11223(12) 0.0387(4) Uani 1 1 d . .
C07 C 0.2369(2) 0.45803(15) 0.22556(15) 0.0230(4) Uani 1 1 d . .
C08 C 0.2259(2) 0.34465(15) 0.20060(15) 0.0237(4) Uani 1 1 d . .
C09 C 0.1146(2) 0.26317(15) 0.12775(15) 0.0255(4) Uani 1 1 d . .
H09A H 0.0312 0.2748 0.0865 0.031 Uiso 1 1 calc R .
N3 N 0.14251(17) 0.16796(12) 0.12468(13) 0.0257(4) Uani 1 1 d . .
N4 N 0.27177(17) 0.18799(12) 0.19616(12) 0.0232(3) Uani 1 1 d . .
C041 C 0.3347(2) 0.09827(15) 0.21091(16) 0.0288(5) Uani 1 1 d . .
H04A H 0.3702 0.0803 0.1511 0.035 Uiso 1 1 calc R .
H04B H 0.2624 0.0347 0.2083 0.035 Uiso 1 1 calc R .
C042 C 0.4506(2) 0.12022(16) 0.31336(16) 0.0275(4) Uani 1 1 d . .
H04C H 0.4166 0.1390 0.3739 0.033 Uiso 1 1 calc R .
H04D H 0.5252 0.1821 0.3159 0.033 Uiso 1 1 calc R .
C043 C 0.5073(2) 0.02237(17) 0.32302(17) 0.0328(5) Uani 1 1 d . .
H04E H 0.4333 -0.0377 0.3247 0.039 Uiso 1 1 calc R .
H04F H 0.5336 0.0008 0.2591 0.039 Uiso 1 1 calc R .
C044 C 0.6314(2) 0.04009(19) 0.42065(19) 0.0424(6) Uani 1 1 d . .
H04G H 0.6571 -0.0277 0.4249 0.064 Uiso 1 1 calc R .
H04H H 0.6082 0.0658 0.4843 0.064 Uiso 1 1 calc R .
H04I H 0.7089 0.0937 0.4158 0.064 Uiso 1 1 calc R .
C010 C 0.3247(2) 0.29210(15) 0.24177(15) 0.0225(4) Uani 1 1 d . .
H01A H 0.4131 0.3242 0.2927 0.027 Uiso 1 1 calc R .
C1S C 0.5930(7) 0.6267(6) 0.0190(4) 0.0355(13) Uani 0.50 1 d P 1
C2S C 0.4580(10) 0.5743(7) -0.0462(6) 0.0367(18) Uani 0.50 1 d P 1
H2SA H 0.4473 0.6405 -0.0642 0.044 Uiso 0.50 1 calc PR 1
C3S C 0.4004(7) 0.4726(5) -0.0492(5) 0.0373(12) Uani 0.50 1 d P 1
C4S C 0.4799(8) 0.4148(6) 0.0148(6) 0.0276(15) Uani 0.50 1 d P 1
C5S C 0.6122(7) 0.4662(7) 0.0764(5) 0.0477(18) Uani 0.50 1 d P 1
H5SA H 0.6903 0.4571 0.1272 0.057 Uiso 0.50 1 calc PR 1
C6S C 0.6744(8) 0.5688(5) 0.0818(6) 0.0466(15) Uani 0.50 1 d P 1
H6SA H 0.6677 0.6367 0.0666 0.056 Uiso 0.50 1 calc PR 1
C11S C 0.6608(7) 0.7470(5) 0.0293(6) 0.0534(18) Uani 0.50 1 d P .
H11A H 0.6576 0.8174 0.0129 0.080 Uiso 0.50 1 calc PR 1
H11B H 0.7376 0.7249 0.0116 0.080 Uiso 0.50 1 calc PR 1
H11C H 0.6741 0.7518 0.1051 0.080 Uiso 0.50 1 calc PR 1
C31S C 0.2501(7) 0.4218(5) -0.1202(7) 0.090(3) Uani 0.50 1 d P .
H31A H 0.2411 0.4868 -0.1468 0.135 Uiso 0.50 1 calc PR 1
H31B H 0.1841 0.4054 -0.0816 0.135 Uiso 0.50 1 calc PR 1
H31C H 0.2312 0.3615 -0.1801 0.135 Uiso 0.50 1 calc PR 1
C41S C 0.4073(7) 0.2945(5) 0.0034(5) 0.0502(17) Uani 0.50 1 d P .
H41A H 0.3981 0.3667 -0.0028 0.075 Uiso 0.50 1 calc PR 1
H41B H 0.4816 0.2797 -0.0233 0.075 Uiso 0.50 1 calc PR 1
H41C H 0.4291 0.2898 0.0781 0.075 Uiso 0.50 1 calc 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
O01 Cu1 O01 180.00(2) . 2_666
O01 Cu1 O1 92.42(6) . .
O01 Cu1 O1 87.58(6) 2_666 .
O01 Cu1 O1 87.58(6) . 2_666
O01 Cu1 O1 92.42(6) 2_666 2_666
O1 Cu1 O1 180.0 . 2_666
O01 Cu1 O2 99.39(5) . .
O01 Cu1 O2 80.60(5) 2_666 .
O1 Cu1 O2 85.46(6) . .
O1 Cu1 O2 94.54(6) 2_666 .
O01 Cu1 O2 80.60(5) . 2_666
O01 Cu1 O2 99.40(5) 2_666 2_666
O1 Cu1 O2 94.54(6) . 2_666
O1 Cu1 O2 85.46(6) 2_666 2_666
O2 Cu1 O2 180.0 . 2_666
C2 O1 Cu1 126.40(14) . .
F1A C1 F3A 104.7(12) . .
F1A C1 F2A 107.2(10) . .
F3A C1 F2A 116.6(15) . .
F1A C1 F3 110.3(12) . .
F3A C1 F3 9(2) . .
F2A C1 F3 107.5(14) . .
F1A C1 F2 115.3(10) . .
F3A C1 F2 105.6(15) . .
F2A C1 F2 11.6(15) . .
F3 C1 F2 96.4(14) . .
F1A C1 F1 9.8(13) . .
F3A C1 F1 103.9(11) . .
F2A C1 F1 99.3(9) . .
F3 C1 F1 108.1(11) . .
F2 C1 F1 106.6(9) . .
F1A C1 C2 106.4(7) . .
F3A C1 C2 112.4(10) . .
F2A C1 C2 108.8(7) . .
F3 C1 C2 116.3(9) . .
F2 C1 C2 112.3(7) . .
F1 C1 C2 115.2(6) . .
O1 C2 C3 128.3(2) . .
O1 C2 C1 113.28(19) . .
C3 C2 C1 118.39(19) . .
C2 C3 C4 122.47(19) . .
O2 C4 C3 128.8(2) . .
O2 C4 C5 113.0(2) . .
C3 C4 C5 118.23(19) . .
F6A C5 F5A 97.3(13) . .
F6A C5 F4A 103.8(13) . .
F5A C5 F4A 100.0(12) . .
F6A C5 F4 116.3(13) . .
F5A C5 F4 106.6(12) . .
F4A C5 F4 15.8(8) . .
F6A C5 F5 106.4(13) . .
F5A C5 F5 14.2(11) . .
F4A C5 F5 107.6(11) . .
F4 C5 F5 110.6(11) . .
F6A C5 F6 8.9(19) . .
F5A C5 F6 105.4(12) . .
F4A C5 F6 98.4(11) . .
F4 C5 F6 109.6(11) . .
F5 C5 F6 115.1(11) . .
F6A C5 C4 115.6(12) . .
F5A C5 C4 117.7(6) . .
F4A C5 C4 119.0(5) . .
F4 C5 C4 103.6(5) . .
F5 C5 C4 103.6(6) . .
F6 C5 C4 113.6(10) . .
C4 O2 Cu1 123.20(14) . .
O4 Cu2 O4 180.0 2 .
O4 Cu2 O3 87.59(6) 2 .
O4 Cu2 O3 92.42(6) . .
O4 Cu2 O3 92.41(6) 2 2
O4 Cu2 O3 87.58(6) . 2
O3 Cu2 O3 180.00(7) . 2
O4 Cu2 N3 95.34(5) 2 2
O4 Cu2 N3 84.66(5) . 2
O3 Cu2 N3 86.24(5) . 2
O3 Cu2 N3 93.76(5) 2 2
O4 Cu2 N3 84.66(5) 2 .
O4 Cu2 N3 95.34(5) . .
O3 Cu2 N3 93.76(5) . .
O3 Cu2 N3 86.24(5) 2 .
N3 Cu2 N3 180.0 2 .
C7 O3 Cu2 123.59(14) . .
F8A C6 F9 109.9(7) . .
F8A C6 F7A 100.7(8) . .
F9 C6 F7A 110.2(8) . .
F8A C6 F9A 110.3(8) . .
F9 C6 F9A 103.3(7) . .
F7A C6 F9A 10.1(12) . .
F8A C6 F8 9.2(6) . .
F9 C6 F8 100.9(6) . .
F7A C6 F8 106.4(8) . .
F9A C6 F8 115.6(7) . .
F8A C6 F7 112.3(6) . .
F9 C6 F7 2.5(7) . .
F7A C6 F7 109.9(7) . .
F9A C6 F7 102.6(6) . .
F8 C6 F7 103.3(3) . .
F8A C6 C7 108.6(4) . .
F9 C6 C7 112.4(5) . .
F7A C6 C7 114.4(7) . .
F9A C6 C7 112.3(7) . .
F8 C6 C7 111.5(3) . .
F7 C6 C7 110.7(3) . .
O3 C7 C8 128.1(2) . .
O3 C7 C6 113.2(2) . .
C8 C7 C6 118.74(19) . .
C9 C8 C7 121.77(19) . .
O4 C9 C8 128.5(2) . .
O4 C9 C10 111.93(19) . .
C8 C9 C10 119.58(18) . .
F10 C10 F11 105.0(17) . .
F10 C10 F10A 105(2) . .
F11 C10 F10A 109.5(18) . .
F10 C10 F11A 1(3) . .
F11 C10 F11A 104.6(15) . .
F10A C10 F11A 105.3(18) . .
F10 C10 F12 107.8(18) . .
F11 C10 F12 101.4(17) . .
F10A C10 F12 8(2) . .
F11A C10 F12 108.5(16) . .
F10 C10 F12A 109.6(15) . .
F11 C10 F12A 8(2) . .
F10A C10 F12A 113.3(17) . .
F11A C10 F12A 109.1(14) . .
F12 C10 F12A 105.3(16) . .
F10 C10 C9 111.0(11) . .
F11 C10 C9 117.4(11) . .
F10A C10 C9 108.6(11) . .
F11A C10 C9 110.8(10) . .
F12 C10 C9 113.3(9) . .
F12A C10 C9 109.8(10) . .
C9 O4 Cu2 124.30(14) . .
N1 O01 Cu1 124.06(11) . .
O01 N1 C07 124.63(15) . .
O01 N1 C01 121.25(15) . .
C07 N1 C01 111.96(16) . .
N1 C01 C03 111.04(16) . .
N1 C01 C02 105.21(15) . .
C03 C01 C02 110.38(17) . .
N1 C01 C04 99.80(15) . .
C03 C01 C04 115.30(16) . .
C02 C01 C04 114.14(18) . .
N2 C04 C06 109.53(16) . .
N2 C04 C05 106.06(16) . .
C06 C04 C05 110.64(17) . .
N2 C04 C01 100.73(15) . .
C06 C04 C01 115.48(18) . .
C05 C04 C01 113.48(16) . .
O02 N2 C07 125.16(16) . .
O02 N2 C04 122.61(16) . .
C07 N2 C04 111.75(16) . .
N1 C07 N2 108.30(16) . .
N1 C07 C08 126.67(17) . .
N2 C07 C08 124.98(17) . .
C010 C08 C09 105.04(16) . .
C010 C08 C07 127.07(18) . .
C09 C08 C07 127.88(18) . .
N3 C09 C08 110.77(18) . .
C09 N3 N4 105.12(15) . .
C09 N3 Cu2 125.62(13) . .
N4 N3 Cu2 128.88(11) . .
C010 N4 N3 112.21(15) . .
C010 N4 C041 128.82(17) . .
N3 N4 C041 118.94(15) . .
N4 C041 C042 114.19(16) . .
C041 C042 C043 110.57(16) . .
C044 C043 C042 114.05(18) . .
N4 C010 C08 106.85(17) . .
C4S C1S C41S 107.9(9) 2_665 2_665
C4S C1S C2S 12.5(7) 2_665 .
C41S C1S C2S 95.6(7) 2_665 .
C4S C1S C3S 74.4(9) 2_665 2_665
C41S C1S C3S 177.6(8) 2_665 2_665
C2S C1S C3S 86.7(6) . 2_665
C4S C1S C6S 107.4(10) 2_665 .
C41S C1S C6S 144.7(8) 2_665 .
C2S C1S C6S 119.8(7) . .
C3S C1S C6S 33.1(3) 2_665 .
C4S C1S C11S 135.6(8) 2_665 .
C41S C1S C11S 27.8(5) 2_665 .
C2S C1S C11S 123.3(6) . .
C3S C1S C11S 150.0(6) 2_665 .
C6S C1S C11S 117.0(6) . .
C4S C2S C5S 150.4(16) 2_665 2_665
C4S C2S C3S 106.4(12) 2_665 .
C5S C2S C3S 44.2(8) 2_665 .
C4S C2S C1S 15.7(10) 2_665 .
C5S C2S C1S 166.0(11) 2_665 .
C3S C2S C1S 121.8(7) . .
C4S C2S C41S 51.8(11) 2_665 2_665
C5S C2S C41S 157.7(10) 2_665 2_665
C3S C2S C41S 158.1(7) . 2_665
C1S C2S C41S 36.3(4) . 2_665
C4S C2S C3S 31.6(9) 2_665 2_665
C5S C2S C3S 118.9(9) 2_665 2_665
C3S C2S C3S 74.8(5) . 2_665
C1S C2S C3S 47.1(5) . 2_665
C41S C2S C3S 83.4(5) 2_665 2_665
C4S C2S C6S 123.4(12) 2_665 2_665
C5S C2S C6S 27.1(8) 2_665 2_665
C3S C2S C6S 17.1(4) . 2_665
C1S C2S C6S 138.9(6) . 2_665
C41S C2S C6S 175.2(5) 2_665 2_665
C3S C2S C6S 91.9(5) 2_665 2_665
C6S C3S C5S 99.5(10) 2_665 2_665
C6S C3S C2S 134.2(10) 2_665 .
C5S C3S C2S 34.7(4) 2_665 .
C6S C3S C1S 74.3(8) 2_665 2_665
C5S C3S C1S 173.4(8) 2_665 2_665
C2S C3S C1S 151.4(6) . 2_665
C6S C3S C4S 107.0(9) 2_665 .
C5S C3S C4S 153.5(8) 2_665 .
C2S C3S C4S 118.8(5) . .
C1S C3S C4S 32.7(3) 2_665 .
C6S C3S C31S 15.6(6) 2_665 .
C5S C3S C31S 84.1(7) 2_665 .
C2S C3S C31S 118.7(7) . .
C1S C3S C31S 89.8(6) 2_665 .
C4S C3S C31S 122.5(7) . .
C6S C3S C4S 156.3(9) 2_665 2_665
C5S C3S C4S 56.8(6) 2_665 2_665
C2S C3S C4S 22.2(3) . 2_665
C1S C3S C4S 129.2(5) 2_665 2_665
C4S C3S C4S 96.6(5) . 2_665
C31S C3S C4S 140.9(6) . 2_665
C6S C3S C2S 120.5(9) 2_665 2_665
C5S C3S C2S 139.9(7) 2_665 2_665
C2S C3S C2S 105.2(5) . 2_665
C1S C3S C2S 46.2(3) 2_665 2_665
C4S C3S C2S 13.6(4) . 2_665
C31S C3S C2S 136.0(6) . 2_665
C4S C3S C2S 83.0(3) 2_665 2_665
C2S C4S C1S 151.8(17) 2_665 2_665
C2S C4S C5S 16.2(9) 2_665 .
C1S C4S C5S 167.9(11) 2_665 .
C2S C4S C3S 134.8(13) 2_665 .
C1S C4S C3S 73.0(9) 2_665 .
C5S C4S C3S 118.7(6) . .
C2S C4S C41S 109.3(13) 2_665 .
C1S C4S C41S 42.8(7) 2_665 .
C5S C4S C41S 125.5(8) . .
C3S C4S C41S 115.7(7) . .
C2S C4S C3S 51.4(10) 2_665 2_665
C1S C4S C3S 156.0(10) 2_665 2_665
C5S C4S C3S 35.4(4) . 2_665
C3S C4S C3S 83.4(5) . 2_665
C41S C4S C3S 160.6(7) . 2_665
C2S C4S C6S 159.7(13) 2_665 2_665
C1S C4S C6S 48.0(7) 2_665 2_665
C5S C4S C6S 143.7(7) . 2_665
C3S C4S C6S 25.0(3) . 2_665
C41S C4S C6S 90.8(5) . 2_665
C3S C4S C6S 108.3(5) 2_665 2_665
C2S C5S C3S 101.1(10) 2_665 2_665
C2S C5S C6S 137.7(11) 2_665 .
C3S C5S C6S 36.6(5) 2_665 .
C2S C5S C4S 13.4(7) 2_665 .
C3S C5S C4S 87.8(8) 2_665 .
C6S C5S C4S 124.4(9) . .
C2S C5S C31S 163.8(11) 2_665 2_665
C3S C5S C31S 62.8(6) 2_665 2_665
C6S C5S C31S 26.2(3) . 2_665
C4S C5S C31S 150.6(8) . 2_665
C31S C6S C3S 148.3(12) 2_665 2_665
C31S C6S C5S 104.7(9) 2_665 .
C3S C6S C5S 43.8(6) 2_665 .
C31S C6S C1S 138.9(10) 2_665 .
C3S C6S C1S 72.6(8) 2_665 .
C5S C6S C1S 116.4(7) . .
C31S C6S C4S 163.2(10) 2_665 2_665
C3S C6S C4S 48.0(7) 2_665 2_665
C5S C6S C4S 91.9(6) . 2_665
C1S C6S C4S 24.6(4) . 2_665
C31S C6S C2S 119.8(8) 2_665 2_665
C3S C6S C2S 28.7(6) 2_665 2_665
C5S C6S C2S 15.1(4) . 2_665
C1S C6S C2S 101.3(5) . 2_665
C4S C6S C2S 76.7(3) 2_665 2_665
C41S C11S C1S 42.5(8) 2_665 .
C6S C31S C3S 16.1(6) 2_665 .
C6S C31S C5S 49.1(7) 2_665 2_665
C3S C31S C5S 33.1(3) . 2_665
C11S C41S C1S 109.7(12) 2_665 2_665
C11S C41S C4S 139.0(12) 2_665 .
C1S C41S C4S 29.3(4) 2_665 .
C11S C41S C2S 157.6(11) 2_665 2_665
C1S C41S C2S 48.1(4) 2_665 2_665
C4S C41S C2S 18.9(3) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O01 2.0070(14) .
Cu1 O01 2.0070(14) 2_666
Cu1 O1 2.0713(16) .
Cu1 O1 2.0713(16) 2_666
Cu1 O2 2.1540(15) .
Cu1 O2 2.1540(15) 2_666
O1 C2 1.257(2) .
C1 F1A 1.220(14) .
C1 F3A 1.284(18) .
C1 F2A 1.296(13) .
C1 F3 1.37(2) .
C1 F2 1.369(12) .
C1 F1 1.412(13) .
C1 C2 1.528(3) .
C2 C3 1.391(3) .
C3 C4 1.392(3) .
C4 O2 1.247(2) .
C4 C5 1.515(3) .
C5 F6A 1.23(2) .
C5 F5A 1.273(17) .
C5 F4A 1.33(2) .
C5 F4 1.35(2) .
C5 F5 1.410(16) .
C5 F6 1.43(2) .
Cu2 O4 1.9413(13) 2
Cu2 O4 1.9413(13) .
Cu2 O3 1.9696(14) .
Cu2 O3 1.9697(14) 2
Cu2 N3 2.4498(16) 2
Cu2 N3 2.4498(16) .
O3 C7 1.252(2) .
C6 F8A 1.253(10) .
C6 F9 1.262(10) .
C6 F7A 1.300(15) .
C6 F9A 1.330(14) .
C6 F8 1.345(7) .
C6 F7 1.395(7) .
C6 C7 1.535(3) .
C7 C8 1.394(3) .
C8 C9 1.379(3) .
C9 O4 1.259(2) .
C9 C10 1.529(3) .
C10 F10 1.19(2) .
C10 F11 1.213(19) .
C10 F10A 1.22(3) .
C10 F11A 1.456(19) .
C10 F12 1.46(2) .
C10 F12A 1.461(16) .
O01 N1 1.310(2) .
N1 C07 1.335(2) .
N1 C01 1.511(2) .
C01 C03 1.516(3) .
C01 C02 1.527(3) .
C01 C04 1.548(3) .
C04 N2 1.503(2) .
C04 C06 1.524(3) .
C04 C05 1.528(3) .
N2 O02 1.274(2) .
N2 C07 1.357(2) .
C07 C08 1.438(3) .
C08 C010 1.388(3) .
C08 C09 1.411(3) .
C09 N3 1.328(2) .
N3 N4 1.370(2) .
N4 C010 1.334(2) .
N4 C041 1.466(2) .
C041 C042 1.505(3) .
C042 C043 1.519(3) .
C043 C044 1.517(3) .
C1S C4S 0.804(7) 2_665
C1S C41S 1.115(8) 2_665
C1S C2S 1.403(8) .
C1S C3S 1.423(10) 2_665
C1S C6S 1.436(9) .
C1S C11S 1.553(8) .
C2S C4S 0.642(6) 2_665
C2S C5S 0.771(7) 2_665
C2S C3S 1.329(10) .
C2S C41S 1.875(10) 2_665
C2S C3S 1.940(9) 2_665
C2S C6S 1.984(11) 2_665
C3S C6S 0.814(7) 2_665
C3S C5S 0.944(8) 2_665
C3S C1S 1.423(10) 2_665
C3S C4S 1.434(9) .
C3S C31S 1.540(7) .
C3S C4S 1.631(10) 2_665
C3S C2S 1.940(9) 2_665
C4S C2S 0.642(6) 2_665
C4S C1S 0.804(7) 2_665
C4S C5S 1.366(8) .
C4S C41S 1.562(9) .
C4S C3S 1.631(10) 2_665
C4S C6S 1.844(12) 2_665
C5S C2S 0.771(7) 2_665
C5S C3S 0.944(8) 2_665
C5S C6S 1.345(10) .
C5S C31S 1.721(10) 2_665
C6S C31S 0.787(7) 2_665
C6S C3S 0.814(7) 2_665
C6S C4S 1.844(12) 2_665
C6S C2S 1.984(11) 2_665
C11S C41S 0.769(7) 2_665
C31S C6S 0.787(7) 2_665
C31S C5S 1.721(10) 2_665
C41S C11S 0.769(7) 2_665
C41S C1S 1.115(8) 2_665
C41S C2S 1.875(10) 2_665
