#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325612.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_4325612
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                99.156(5)
_cell_angle_beta                 112.448(5)
_cell_angle_gamma                95.759(5)
_cell_formula_units_Z            2
_cell_length_a                   10.846(4)
_cell_length_b                   13.427(5)
_cell_length_c                   13.770(5)
_cell_measurement_reflns_used    5723
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.36
_cell_volume                     1801.0(12)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13997
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0011(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     563
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+0.9470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                4402
_reflns_number_total             5180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_17.cif
_cod_data_source_block           phpr295
_cod_original_cell_volume        1801.1(11)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325612
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
Cu1 Cu 0.5000 0.5000 0.5000 0.0489(2) Uani 1 2 d S
O1 O 0.6096(2) 0.41792(17) 0.44457(18) 0.0562(6) Uani 1 1 d .
C1 C 0.7578(5) 0.3741(4) 0.3661(5) 0.0815(12) Uani 1 1 d .
F1 F 0.706(2) 0.3643(16) 0.2683(11) 0.164(7) Uani 0.50 1 d P
F2 F 0.8901(13) 0.4023(12) 0.3948(13) 0.131(5) Uani 0.50 1 d P
F3 F 0.7505(18) 0.2898(9) 0.3899(17) 0.143(8) Uani 0.50 1 d P
F1A F 0.838(2) 0.4059(10) 0.3263(16) 0.154(8) Uani 0.50 1 d P
F2A F 0.6498(14) 0.3190(12) 0.2759(14) 0.129(5) Uani 0.50 1 d P
F3A F 0.8002(18) 0.3053(12) 0.4222(13) 0.150(8) Uani 0.50 1 d P
C2 C 0.7050(3) 0.4543(3) 0.4236(3) 0.0566(8) Uani 1 1 d .
C3 C 0.7637(4) 0.5551(3) 0.4458(3) 0.0715(10) Uani 1 1 d .
H3A H 0.8350 0.5715 0.4262 0.086 Uiso 1 1 calc R
C4 C 0.7210(4) 0.6331(3) 0.4963(3) 0.0601(9) Uani 1 1 d .
C5 C 0.7965(5) 0.7421(3) 0.5220(4) 0.0875(13) Uani 1 1 d .
F4 F 0.8550(5) 0.7794(3) 0.6223(3) 0.188(2) Uani 1 1 d .
F5 F 0.7136(4) 0.8031(2) 0.4848(4) 0.1699(18) Uani 1 1 d .
F6 F 0.8844(4) 0.7534(2) 0.4811(4) 0.1581(16) Uani 1 1 d .
O2 O 0.6263(2) 0.62641(17) 0.52623(18) 0.0587(6) Uani 1 1 d .
Cu2 Cu 0.0000 0.0000 0.0000 0.0591(2) Uani 1 2 d S
O3 O 0.0213(3) -0.04607(17) 0.1339(2) 0.0643(6) Uani 1 1 d .
C6 C 0.0084(6) -0.0520(4) 0.2989(4) 0.0876(13) Uani 1 1 d .
F7 F 0.121(2) -0.0830(17) 0.3259(14) 0.169(8) Uani 0.50 1 d P
F8 F -0.0111(18) -0.1450(7) 0.2902(10) 0.111(4) Uani 0.50 1 d P
F9 F 0.003(2) 0.0128(9) 0.3743(10) 0.132(7) Uani 0.50 1 d P
F7A F 0.1434(16) -0.0223(11) 0.3506(12) 0.144(7) Uani 0.50 1 d P
F8A F -0.0819(17) -0.1380(13) 0.2829(15) 0.164(8) Uani 0.50 1 d P
F9A F -0.045(2) -0.0162(15) 0.3613(14) 0.185(9) Uani 0.50 1 d P
C7 C -0.0387(4) -0.0170(3) 0.1914(3) 0.0644(9) Uani 1 1 d .
C8 C -0.1413(4) 0.0412(3) 0.1692(3) 0.0730(11) Uani 1 1 d .
H8A H -0.1770 0.0582 0.2200 0.088 Uiso 1 1 calc R
C9 C -0.1916(4) 0.0745(2) 0.0747(3) 0.0589(9) Uani 1 1 d .
C10 C -0.3073(5) 0.1358(4) 0.0542(4) 0.0788(12) Uani 1 1 d .
F10 F -0.3774(15) 0.1275(12) 0.1093(14) 0.116(6) Uani 0.50 1 d P
F11 F -0.262(2) 0.2336(14) 0.0794(19) 0.155(9) Uani 0.50 1 d P
F12 F -0.3930(17) 0.1173(14) -0.0462(12) 0.147(8) Uani 0.50 1 d P
F10A F -0.3336(19) 0.1555(16) 0.1401(15) 0.167(9) Uani 0.50 1 d P
F11A F -0.282(2) 0.2166(12) 0.0253(16) 0.122(7) Uani 0.50 1 d P
F12A F -0.4163(14) 0.0779(12) -0.0201(15) 0.148(8) Uani 0.50 1 d P
O4 O -0.1529(2) 0.06335(17) -0.00089(19) 0.0596(6) Uani 1 1 d .
O01 O 0.4026(2) 0.51451(18) 0.32006(19) 0.0637(6) Uani 1 1 d .
N1 N 0.2779(3) 0.5222(2) 0.2677(2) 0.0546(7) Uani 1 1 d .
C01 C 0.2355(4) 0.6230(2) 0.2504(3) 0.0614(9) Uani 1 1 d .
C02 C 0.3051(5) 0.7045(3) 0.3536(3) 0.0820(12) Uani 1 1 d .
H02A H 0.4007 0.7177 0.3717 0.123 Uiso 1 1 calc R
H02B H 0.2893 0.6808 0.4108 0.123 Uiso 1 1 calc R
H02C H 0.2692 0.7663 0.3436 0.123 Uiso 1 1 calc R
C03 C 0.2804(5) 0.6509(3) 0.1638(4) 0.0867(12) Uani 1 1 d .
H03A H 0.3773 0.6691 0.1934 0.130 Uiso 1 1 calc R
H03B H 0.2407 0.7078 0.1392 0.130 Uiso 1 1 calc R
H03C H 0.2511 0.5931 0.1044 0.130 Uiso 1 1 calc R
C04 C 0.0807(4) 0.5925(3) 0.2100(3) 0.0604(9) Uani 1 1 d .
C05 C -0.0040(5) 0.6428(3) 0.1220(3) 0.0819(12) Uani 1 1 d .
H05A H -0.0985 0.6189 0.1027 0.123 Uiso 1 1 calc R
H05B H 0.0164 0.6256 0.0601 0.123 Uiso 1 1 calc R
H05C H 0.0163 0.7159 0.1476 0.123 Uiso 1 1 calc R
C06 C 0.0297(5) 0.6005(3) 0.3001(3) 0.0788(11) Uani 1 1 d .
H06A H -0.0672 0.5806 0.2693 0.118 Uiso 1 1 calc R
H06B H 0.0542 0.6700 0.3406 0.118 Uiso 1 1 calc R
H06C H 0.0699 0.5561 0.3469 0.118 Uiso 1 1 calc R
N2 N 0.0622(3) 0.4802(2) 0.1656(2) 0.0570(7) Uani 1 1 d .
O02 O -0.0535(3) 0.4258(2) 0.1061(2) 0.0757(7) Uani 1 1 d .
C07 C 0.1786(3) 0.4433(2) 0.2070(3) 0.0511(8) Uani 1 1 d .
C08 C 0.1917(3) 0.3373(2) 0.1871(2) 0.0498(7) Uani 1 1 d .
C09 C 0.0926(3) 0.2534(2) 0.1189(3) 0.0561(8) Uani 1 1 d .
H09A H 0.0028 0.2575 0.0791 0.067 Uiso 1 1 calc R
N3 N 0.1424(3) 0.1674(2) 0.1179(2) 0.0598(7) Uani 1 1 d .
N4 N 0.2745(3) 0.1954(2) 0.1872(2) 0.0624(8) Uani 1 1 d .
C041 C 0.3635(5) 0.1190(3) 0.2070(4) 0.0900(14) Uani 1 1 d D
H04A H 0.3102 0.0523 0.1661 0.108 Uiso 1 1 calc R
H04B H 0.4318 0.1344 0.1796 0.108 Uiso 1 1 calc R
C042 C 0.4299(8) 0.1128(5) 0.3160(5) 0.147(3) Uani 1 1 d D
H04C H 0.3638 0.1061 0.3472 0.176 Uiso 1 1 calc R
H04D H 0.4947 0.1753 0.3558 0.176 Uiso 1 1 calc R
C043 C 0.5064(12) 0.0176(9) 0.3261(8) 0.227(6) Uani 1 1 d D
H04E H 0.4616 -0.0321 0.3514 0.273 Uiso 1 1 calc R
H04K H 0.4983 -0.0146 0.2552 0.273 Uiso 1 1 calc R
C044 C 0.6272(15) 0.0394(10) 0.3872(16) 0.343(10) Uani 1 1 d D
H04F H 0.6682 -0.0205 0.3845 0.515 Uiso 1 1 calc R
H04G H 0.6361 0.0643 0.4593 0.515 Uiso 1 1 calc R
H04H H 0.6716 0.0915 0.3653 0.515 Uiso 1 1 calc R
C010 C 0.3056(3) 0.2945(2) 0.2285(2) 0.0620(9) Uani 1 1 d .
H01A H 0.3906 0.3298 0.2776 0.074 Uiso 1 1 calc R
C1S C -0.4223(3) 0.5478(2) 0.0499(2) 0.119(4) Uani 0.50 1 d PRD
C2S C -0.4150(3) 0.6053(2) -0.0238(2) 0.160(11) Uani 0.50 1 d PR
H2SA H -0.4372 0.5719 -0.0969 0.191 Uiso 0.50 1 d PR
C3S C -0.3756(3) 0.7111(2) 0.0082(2) 0.177(12) Uani 0.50 1 d PR
H3SA H -0.3705 0.7508 -0.0427 0.213 Uiso 0.50 1 d PR
C4S C -0.3434(3) 0.7595(2) 0.1141(2) 0.151(7) Uani 0.50 1 d PR
H4SA H -0.3162 0.8326 0.1362 0.181 Uiso 0.50 1 d PR
C5S C -0.3507(3) 0.7020(2) 0.1878(2) 0.158(6) Uani 0.50 1 d PR
H5SA H -0.3285 0.7354 0.2609 0.190 Uiso 0.50 1 d PR
C6S C -0.3901(3) 0.5962(2) 0.1558(2) 0.122(4) Uani 0.50 1 d PR
H6SA H -0.3952 0.5564 0.2067 0.147 Uiso 0.50 1 d PR
C7S C -0.4639(3) 0.4331(2) 0.0167(2) 0.179(7) Uani 0.50 1 d PRD
H7SA H -0.4015 0.4031 0.0696 0.215 Uiso 0.50 1 d PR
H7SB H -0.4563 0.4104 -0.0502 0.215 Uiso 0.50 1 d PR
C8S C -0.5945(3) 0.3965(2) 0.0044(2) 0.215(15) Uani 0.50 1 d PRD
H8SA H -0.6574 0.4301 -0.0438 0.258 Uiso 0.50 1 d PR
H8SB H -0.6006 0.4121 0.0728 0.258 Uiso 0.50 1 d PR
C9S C -0.6324(3) 0.2800(2) -0.0401(2) 0.191(12) Uani 0.50 1 d PRD
H9SA H -0.7230 0.2565 -0.0478 0.287 Uiso 0.50 1 d PR
H9SB H -0.6277 0.2645 -0.1089 0.287 Uiso 0.50 1 d PR
H9SC H -0.5704 0.2463 0.0087 0.287 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'
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
O2 Cu1 O2 180.000(2) 2_666 .
O2 Cu1 O1 90.93(10) 2_666 2_666
O2 Cu1 O1 89.07(10) . 2_666
O2 Cu1 O1 89.07(10) 2_666 .
O2 Cu1 O1 90.93(10) . .
O1 Cu1 O1 180.00(8) 2_666 .
O2 Cu1 O01 93.02(9) 2_666 .
O2 Cu1 O01 86.98(9) . .
O1 Cu1 O01 98.54(9) 2_666 .
O1 Cu1 O01 81.46(9) . .
O2 Cu1 O01 86.98(9) 2_666 2_666
O2 Cu1 O01 93.02(9) . 2_666
O1 Cu1 O01 81.46(9) 2_666 2_666
O1 Cu1 O01 98.54(9) . 2_666
O01 Cu1 O01 180.00(11) . 2_666
C2 O1 Cu1 124.8(2) . .
F1 C1 F3 110.2(13) . .
F1 C1 F1A 65.8(10) . .
F3 C1 F1A 124.2(11) . .
F1 C1 F3A 129.0(11) . .
F3 C1 F3A 24.5(12) . .
F1A C1 F3A 113.2(12) . .
F1 C1 F2 105.7(11) . .
F3 C1 F2 102.8(10) . .
F1A C1 F2 40.8(9) . .
F3A C1 F2 81.8(11) . .
F1 C1 F2A 38.3(11) . .
F3 C1 F2A 79.5(11) . .
F1A C1 F2A 101.7(11) . .
F3A C1 F2A 103.5(11) . .
F2 C1 F2A 136.4(8) . .
F1 C1 C2 112.3(8) . .
F3 C1 C2 114.9(8) . .
F1A C1 C2 117.4(7) . .
F3A C1 C2 111.7(8) . .
F2 C1 C2 110.1(7) . .
F2A C1 C2 107.7(7) . .
F2A F1 C1 80(2) . .
F2A F1 F1A 134(3) . .
C1 F1 F1A 58.7(8) . .
F1A F2 C1 65.9(14) . .
F1A F2 F3A 105.0(19) . .
C1 F2 F3A 48.5(7) . .
F3A F3 C1 85(2) . .
F3A F3 F2A 138(3) . .
C1 F3 F2A 54.0(8) . .
F2 F1A C1 73.3(14) . .
F2 F1A F1 127(2) . .
C1 F1A F1 55.5(8) . .
F1 F2A C1 61.4(15) . .
F1 F2A F3 100(2) . .
C1 F2A F3 46.5(7) . .
F3 F3A C1 70(2) . .
F3 F3A F2 113(3) . .
C1 F3A F2 49.7(7) . .
O1 C2 C3 127.7(3) . .
O1 C2 C1 113.8(3) . .
C3 C2 C1 118.6(3) . .
O1 C2 Cu1 34.29(15) . .
C3 C2 Cu1 93.6(2) . .
C1 C2 Cu1 147.4(3) . .
C2 C3 C4 122.6(3) . .
C2 C3 Cu1 61.61(19) . .
C4 C3 Cu1 61.09(19) . .
O2 C4 C3 128.0(3) . .
O2 C4 C5 113.3(3) . .
C3 C4 C5 118.7(3) . .
O2 C4 Cu1 34.08(15) . .
C3 C4 Cu1 94.0(2) . .
C5 C4 Cu1 147.3(3) . .
F4 C5 F6 108.2(5) . .
F4 C5 F5 104.7(5) . .
F6 C5 F5 105.0(5) . .
F4 C5 C4 112.6(4) . .
F6 C5 C4 114.8(4) . .
F5 C5 C4 110.9(4) . .
C4 O2 Cu1 125.1(2) . .
O4 Cu2 O4 180.0 2 .
O4 Cu2 O3 92.03(10) 2 2
O4 Cu2 O3 87.97(10) . 2
O4 Cu2 O3 87.97(10) 2 .
O4 Cu2 O3 92.03(10) . .
O3 Cu2 O3 180.0 2 .
O4 Cu2 N3 85.36(10) 2 2
O4 Cu2 N3 94.64(10) . 2
O3 Cu2 N3 86.84(10) 2 2
O3 Cu2 N3 93.16(10) . 2
O4 Cu2 N3 94.64(10) 2 .
O4 Cu2 N3 85.36(10) . .
O3 Cu2 N3 93.16(10) 2 .
O3 Cu2 N3 86.84(10) . .
N3 Cu2 N3 180.00(8) 2 .
C7 O3 Cu2 123.9(2) . .
F8 C6 F9 124.8(9) . .
F8 C6 F7 70.8(10) . .
F9 C6 F7 112.3(13) . .
F8 C6 F9A 105.7(11) . .
F9 C6 F9A 26.0(14) . .
F7 C6 F9A 126.8(12) . .
F8 C6 F7A 105.1(10) . .
F9 C6 F7A 84.9(11) . .
F7 C6 F7A 35.7(10) . .
F9A C6 F7A 108.0(13) . .
F8 C6 F8A 33.2(9) . .
F9 C6 F8A 106.6(12) . .
F7 C6 F8A 103.5(11) . .
F9A C6 F8A 81.6(12) . .
F7A C6 F8A 135.5(9) . .
F8 C6 C7 114.6(7) . .
F9 C6 C7 112.7(8) . .
F7 C6 C7 114.6(7) . .
F9A C6 C7 114.4(8) . .
F7A C6 C7 108.5(8) . .
F8A C6 C7 106.1(8) . .
F7A F7 C6 77(2) . .
F7A F7 F8 128(3) . .
C6 F7 F8 53.1(8) . .
F8A F8 C6 83.9(18) . .
F8A F8 F7 139(2) . .
C6 F8 F7 56.1(7) . .
F9A F9 C6 78(2) . .
F9A F9 F7A 121(3) . .
C6 F9 F7A 49.4(8) . .
F7 F7A C6 67.1(18) . .
F7 F7A F9 104(2) . .
C6 F7A F9 45.7(7) . .
F8 F8A C6 62.9(15) . .
F8 F8A F9A 99(2) . .
C6 F8A F9A 46.8(8) . .
F9 F9A C6 76(3) . .
F9 F9A F8A 126(3) . .
C6 F9A F8A 51.6(8) . .
O3 C7 C8 127.9(4) . .
O3 C7 C6 114.2(4) . .
C8 C7 C6 117.9(4) . .
O3 C7 Cu2 34.97(16) . .
C8 C7 Cu2 93.2(2) . .
C6 C7 Cu2 148.6(3) . .
C9 C8 C7 122.1(3) . .
C9 C8 Cu2 60.78(19) . .
C7 C8 Cu2 61.5(2) . .
O4 C9 C8 128.2(3) . .
O4 C9 C10 112.5(4) . .
C8 C9 C10 119.3(4) . .
O4 C9 Cu2 33.94(15) . .
C8 C9 Cu2 94.3(2) . .
C10 C9 Cu2 146.2(3) . .
F11A C10 F10 123.4(10) . .
F11A C10 F11 31.0(13) . .
F10 C10 F11 102.1(11) . .
F11A C10 F12A 109.8(12) . .
F10 C10 F12A 81.0(12) . .
F11 C10 F12A 133.3(13) . .
F11A C10 F12 77.2(12) . .
F10 C10 F12 106.5(11) . .
F11 C10 F12 105.1(12) . .
F12A C10 F12 33.9(10) . .
F11A C10 F10A 111.1(11) . .
F10 C10 F10A 24.7(13) . .
F11 C10 F10A 83.4(12) . .
F12A C10 F10A 105.6(12) . .
F12 C10 F10A 127.6(11) . .
F11A C10 C9 112.0(9) . .
F10 C10 C9 116.7(8) . .
F11 C10 C9 111.5(10) . .
F12A C10 C9 108.0(8) . .
F12 C10 C9 113.7(8) . .
F10A C10 C9 110.2(9) . .
F10A F10 C10 82(2) . .
F10A F10 F12A 132(3) . .
C10 F10 F12A 50.3(8) . .
F11A F11 C10 71(3) . .
F11A F11 F10A 115(4) . .
C10 F11 F10A 48.7(9) . .
F12A F12 C10 73(2) . .
F12A F12 F11A 121(3) . .
C10 F12 F11A 50.0(8) . .
F10 F10A C10 73(3) . .
F10 F10A F11 110(3) . .
C10 F10A F11 47.9(8) . .
F11 F11A C10 78(3) . .
F11 F11A F12 125(4) . .
C10 F11A F12 52.9(10) . .
F12 F12A C10 73(2) . .
F12 F12A F10 111(3) . .
C10 F12A F10 48.8(8) . .
C9 O4 Cu2 124.8(2) . .
N1 O01 Cu1 125.6(2) . .
O01 N1 C07 124.7(3) . .
O01 N1 C01 122.2(3) . .
C07 N1 C01 111.9(3) . .
N1 C01 C02 110.5(3) . .
N1 C01 C03 105.8(3) . .
C02 C01 C03 110.0(3) . .
N1 C01 C04 100.3(3) . .
C02 C01 C04 116.1(3) . .
C03 C01 C04 113.2(3) . .
N2 C04 C05 109.3(3) . .
N2 C04 C06 105.6(3) . .
C05 C04 C06 110.3(3) . .
N2 C04 C01 100.6(3) . .
C05 C04 C01 116.0(3) . .
C06 C04 C01 114.0(3) . .
O02 N2 C07 125.1(3) . .
O02 N2 C04 122.6(3) . .
C07 N2 C04 111.8(3) . .
N1 C07 N2 108.2(3) . .
N1 C07 C08 126.5(3) . .
N2 C07 C08 125.3(3) . .
C010 C08 C09 103.4(3) . .
C010 C08 C07 128.3(3) . .
C09 C08 C07 128.3(3) . .
N3 C09 C08 111.7(3) . .
C09 N3 N4 104.8(3) . .
C09 N3 Cu2 121.8(2) . .
N4 N3 Cu2 133.3(2) . .
C010 N4 N3 111.4(3) . .
C010 N4 C041 128.0(3) . .
N3 N4 C041 120.5(3) . .
C042 C041 N4 115.5(4) . .
C041 C042 C043 111.0(6) . .
C044 C043 C042 114.2(12) . .
N4 C010 C08 108.7(3) . .
C8S C1S C7S 67.5(3) 2_465 2_465
C8S C1S C6S 114.3(3) 2_465 .
C7S C1S C6S 112.1(3) 2_465 .
C8S C1S C2S 6.7(3) 2_465 .
C7S C1S C2S 62.8(3) 2_465 .
C6S C1S C2S 120.0 . .
C8S C1S C7S 126.2(3) 2_465 .
C7S C1S C7S 95.2(3) 2_465 .
C6S C1S C7S 119.4 . .
C2S C1S C7S 120.6 . .
C8S C1S C1S 101.8(4) 2_465 2_465
C7S C1S C1S 52.0(2) 2_465 2_465
C6S C1S C1S 130.3(2) . 2_465
C2S C1S C1S 95.1(2) . 2_465
C7S C1S C1S 43.16(18) . 2_465
C8S C2S C3S 90.9(14) 2_465 .
C8S C2S C1S 33.2(15) 2_465 .
C3S C2S C1S 120.0 . .
C8S C2S C7S 80.6(14) 2_465 2_465
C3S C2S C7S 114.8(2) . 2_465
C1S C2S C7S 55.7(2) . 2_465
C8S C2S C9S 77.3(14) 2_465 2_465
C3S C2S C9S 14.1(2) . 2_465
C1S C2S C9S 105.9(2) . 2_465
C7S C2S C9S 108.0(4) 2_465 2_465
C9S C3S C2S 109.5(9) 2_465 .
C9S C3S C4S 10.5(9) 2_465 .
C2S C3S C4S 120.0 . .
C9S C3S C8S 99.6(10) 2_465 2_465
C2S C3S C8S 10.3(3) . 2_465
C4S C3S C8S 110.1(3) . 2_465
C9S C4S C5S 115.7(4) 2_465 .
C9S C4S C3S 4.3(4) 2_465 .
C5S C4S C3S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S C9S 93.84(18) . 2_465
C4S C5S C9S 26.16(18) . 2_465
C5S C6S C1S 120.0 . .
C1S C7S C8S 52.2(3) 2_465 .
C1S C7S C2S 61.5(3) 2_465 2_465
C8S C7S C2S 10.4(3) . 2_465
C1S C7S C1S 84.8(3) 2_465 .
C8S C7S C1S 114.9 . .
C2S C7S C1S 114.8(2) 2_465 .
C2S C8S C1S 140.1(17) 2_465 2_465
C2S C8S C7S 89.1(14) 2_465 .
C1S C8S C7S 60.3(3) 2_465 .
C2S C8S C3S 78.8(14) 2_465 2_465
C1S C8S C3S 135.1(5) 2_465 2_465
C7S C8S C3S 114.3(2) . 2_465
C2S C8S C9S 93.4(14) 2_465 .
C1S C8S C9S 120.1(3) 2_465 .
C7S C8S C9S 111.0 . .
C3S C8S C9S 15.2(3) 2_465 .
C3S C9S C4S 165.1(13) 2_465 2_465
C3S C9S C8S 65.3(9) 2_465 .
C4S C9S C8S 129.6(4) 2_465 .
C3S C9S C2S 56.4(8) 2_465 2_465
C4S C9S C2S 138.4(6) 2_465 2_465
C8S C9S C2S 9.2(2) . 2_465
C3S C9S C5S 156.7(11) 2_465 2_465
C4S C9S C5S 38.1(3) 2_465 2_465
C8S C9S C5S 91.48(18) . 2_465
C2S C9S C5S 100.3(3) 2_465 2_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.962(2) 2_666
Cu1 O2 1.962(2) .
Cu1 O1 1.975(2) 2_666
Cu1 O1 1.975(2) .
Cu1 O01 2.343(2) .
Cu1 O01 2.343(2) 2_666
O1 C2 1.251(4) .
C1 F1 1.223(14) .
C1 F3 1.231(12) .
C1 F1A 1.267(12) .
C1 F3A 1.305(14) .
C1 F2 1.330(13) .
C1 F2A 1.373(15) .
C1 C2 1.521(5) .
F1 F2A 0.86(2) .
F1 F1A 1.35(2) .
F2 F1A 0.908(19) .
F2 F3A 1.72(2) .
F3 F3A 0.54(3) .
F3 F2A 1.67(2) .
C2 C3 1.369(5) .
C3 C4 1.380(5) .
C4 O2 1.245(4) .
C4 C5 1.520(5) .
C5 F4 1.268(6) .
C5 F6 1.287(5) .
C5 F5 1.293(6) .
Cu2 O4 1.935(2) 2
Cu2 O4 1.935(2) .
Cu2 O3 1.976(2) 2
Cu2 O3 1.976(2) .
Cu2 N3 2.510(3) 2
Cu2 N3 2.510(3) .
O3 C7 1.244(4) .
C6 F8 1.224(11) .
C6 F9 1.267(13) .
C6 F7 1.270(15) .
C6 F9A 1.272(14) .
C6 F7A 1.344(16) .
C6 F8A 1.367(15) .
C6 C7 1.538(6) .
F7 F7A 0.80(2) .
F7 F8 1.44(2) .
F8 F8A 0.75(2) .
F9 F9A 0.57(3) .
F9 F7A 1.76(3) .
F8A F9A 1.73(2) .
C7 C8 1.390(5) .
C8 C9 1.373(5) .
C9 O4 1.256(4) .
C9 C10 1.531(5) .
C10 F11A 1.253(16) .
C10 F10 1.271(11) .
C10 F11 1.296(19) .
C10 F12A 1.300(15) .
C10 F12 1.304(15) .
C10 F10A 1.312(16) .
F10 F10A 0.55(3) .
F10 F12A 1.67(2) .
F11 F11A 0.68(3) .
F11 F10A 1.73(3) .
F12 F12A 0.76(2) .
F12 F11A 1.60(3) .
O01 N1 1.291(3) .
N1 C07 1.334(4) .
N1 C01 1.499(4) .
C01 C02 1.518(5) .
C01 C03 1.533(5) .
C01 C04 1.540(5) .
C04 N2 1.496(4) .
C04 C05 1.518(5) .
C04 C06 1.534(5) .
N2 O02 1.272(4) .
N2 C07 1.353(4) .
C07 C08 1.439(4) .
C08 C010 1.375(4) .
C08 C09 1.399(4) .
C09 N3 1.323(4) .
N3 N4 1.356(4) .
N4 C010 1.316(4) .
N4 C041 1.465(4) .
C041 C042 1.416(7) .
C042 C043 1.588(8) .
C043 C044 1.230(13) .
C1S C8S 1.187(7) 2_465
C1S C7S 1.306(6) 2_465
C1S C6S 1.3900 .
C1S C2S 1.3900 .
C1S C7S 1.5045 .
C1S C1S 1.901(6) 2_465
C2S C8S 0.253(6) 2_465
C2S C3S 1.3900 .
C2S C7S 1.407(6) 2_465
C2S C9S 1.573(6) 2_465
C3S C9S 0.408(6) 2_465
C3S C4S 1.3900 .
C3S C8S 1.417(6) 2_465
C4S C9S 0.992(6) 2_465
C4S C5S 1.3900 .
C5S C6S 1.3900 .
C5S C9S 2.028(7) 2_465
C7S C1S 1.306(6) 2_465
C7S C8S 1.3882 .
C7S C2S 1.407(6) 2_465
C8S C2S 0.253(6) 2_465
C8S C1S 1.186(7) 2_465
C8S C3S 1.417(6) 2_465
C8S C9S 1.5379 .
C9S C3S 0.408(6) 2_465
C9S C4S 0.992(6) 2_465
C9S C2S 1.573(6) 2_465
C9S C5S 2.028(7) 2_465
