#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201195.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_7201195
loop_
_publ_author_name
'Fedin, Matvey V.'
'Veber, Sergey L.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
'Sagdeev, Renad Z.'
'Klihm, Gudrun'
'Reijerse, Edward'
'Lubitz, Wolfgang'
'Bagryanskaya, Elena G.'
_publ_section_title
;
 Dynamic mixing processes in spin triads of “breathing
 crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122
 and 244 GHz
;
_journal_issue                   31
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              6654
_journal_page_last               6663
_journal_paper_doi               10.1039/b906007c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C28 H30 Cu F12 N4 O6'
_chemical_formula_weight         810.10
_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                99.323(6)
_cell_angle_beta                 103.599(6)
_cell_angle_gamma                104.982(5)
_cell_formula_units_Z            2
_cell_length_a                   10.086(3)
_cell_length_b                   12.989(4)
_cell_length_c                   13.689(5)
_cell_measurement_reflns_used    5609
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.18
_cell_volume                     1635.7(9)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6793
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+1.1236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4317
_reflns_number_total             4621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B906007C.txt
_cod_data_source_block           oX100
_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        1635.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201195
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 0.0000 0.5000 0.01437(12) Uani 1 2 d S . .
O1 O 0.31972(18) -0.16128(14) 0.45399(13) 0.0243(4) Uani 1 1 d . . .
C1 C 0.1153(3) -0.2892(2) 0.4620(2) 0.0272(6) Uani 1 1 d . . .
F1 F 0.0400(2) -0.31893(14) 0.36245(13) 0.0501(5) Uani 1 1 d . . .
F2 F 0.18936(18) -0.35904(13) 0.47739(14) 0.0432(4) Uani 1 1 d . . .
F3 F 0.02266(17) -0.30428(12) 0.51602(13) 0.0363(4) Uani 1 1 d . . .
C2 C 0.2159(3) -0.1713(2) 0.48804(18) 0.0208(5) Uani 1 1 d . . .
C3 C 0.1782(3) -0.0885(2) 0.54380(18) 0.0210(5) Uani 1 1 d . . .
H3A H 0.0994 -0.1088 0.5711 0.025 Uiso 1 1 calc R . .
C4 C 0.2505(2) 0.0203(2) 0.56030(18) 0.0189(5) Uani 1 1 d . . .
C5 C 0.2017(3) 0.1043(2) 0.62181(19) 0.0229(6) Uani 1 1 d . . .
F4 F 0.18371(16) 0.18181(12) 0.57205(12) 0.0307(4) Uani 1 1 d . . .
F5 F 0.07885(16) 0.06152(12) 0.64191(13) 0.0332(4) Uani 1 1 d . . .
F6 F 0.30003(16) 0.15443(12) 0.71265(11) 0.0309(4) Uani 1 1 d . . .
O2 O 0.35714(17) 0.06603(13) 0.53144(13) 0.0208(4) Uani 1 1 d . . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.01564(13) Uani 1 2 d S . .
O3 O 0.03078(17) -0.42441(13) -0.10981(12) 0.0190(4) Uani 1 1 d . . .
C6 C 0.0993(3) -0.3838(2) -0.2530(2) 0.0266(6) Uani 1 1 d . . .
F7 F 0.1743(2) -0.40718(19) -0.31477(15) 0.0635(6) Uani 1 1 d . . .
F8 F -0.03536(18) -0.40971(15) -0.30986(13) 0.0446(4) Uani 1 1 d . . .
F9 F 0.1437(2) -0.27607(13) -0.21747(13) 0.0464(5) Uani 1 1 d . . .
C7 C 0.1103(3) -0.44121(19) -0.16395(18) 0.0201(5) Uani 1 1 d . . .
C8 C 0.2029(3) -0.5043(2) -0.15304(19) 0.0232(6) Uani 1 1 d . . .
H8A H 0.2571 -0.5104 -0.2007 0.028 Uiso 1 1 calc R . .
C9 C 0.2173(2) -0.55825(19) -0.07403(18) 0.0191(5) Uani 1 1 d . . .
C10 C 0.3155(3) -0.6303(2) -0.0684(2) 0.0241(6) Uani 1 1 d . . .
F10 F 0.39449(18) -0.62012(13) -0.13352(13) 0.0382(4) Uani 1 1 d . . .
F11 F 0.23839(16) -0.73466(12) -0.09043(13) 0.0339(4) Uani 1 1 d . . .
F12 F 0.40477(16) -0.60734(13) 0.02617(12) 0.0374(4) Uani 1 1 d . . .
O4 O 0.15745(17) -0.55957(13) -0.00373(12) 0.0174(4) Uani 1 1 d . . .
O01 O 0.47293(16) 0.01766(13) 0.35437(12) 0.0187(4) Uani 1 1 d . . .
N1 N 0.3626(2) 0.03664(15) 0.29698(15) 0.0175(4) Uani 1 1 d . . .
C01 C 0.3667(3) 0.14917(19) 0.28382(19) 0.0196(5) Uani 1 1 d . . .
C02 C 0.4202(3) 0.23069(19) 0.38720(19) 0.0225(5) Uani 1 1 d . . .
H02A H 0.5213 0.2390 0.4190 0.034 Uiso 1 1 calc R . .
H02B H 0.3635 0.2043 0.4324 0.034 Uiso 1 1 calc R . .
H02C H 0.4104 0.3017 0.3773 0.034 Uiso 1 1 calc R . .
C03 C 0.4706(3) 0.1776(2) 0.2198(2) 0.0281(6) Uani 1 1 d . . .
H03A H 0.5687 0.1897 0.2621 0.042 Uiso 1 1 calc R . .
H03B H 0.4641 0.2444 0.1972 0.042 Uiso 1 1 calc R . .
H03C H 0.4455 0.1170 0.1592 0.042 Uiso 1 1 calc R . .
C04 C 0.2079(3) 0.12823(19) 0.22496(19) 0.0214(5) Uani 1 1 d . . .
C05 C 0.1141(3) 0.1411(2) 0.2957(2) 0.0279(6) Uani 1 1 d . . .
H05A H 0.0152 0.1268 0.2538 0.042 Uiso 1 1 calc R . .
H05B H 0.1502 0.2159 0.3392 0.042 Uiso 1 1 calc R . .
H05C H 0.1167 0.0887 0.3398 0.042 Uiso 1 1 calc R . .
C06 C 0.1811(3) 0.1898(2) 0.1408(2) 0.0313(6) Uani 1 1 d . . .
H06A H 0.0777 0.1710 0.1084 0.047 Uiso 1 1 calc R . .
H06B H 0.2272 0.1693 0.0884 0.047 Uiso 1 1 calc R . .
H06C H 0.2212 0.2689 0.1711 0.047 Uiso 1 1 calc R . .
N2 N 0.1641(2) 0.00776(16) 0.17666(15) 0.0219(5) Uani 1 1 d . . .
O02 O 0.0477(2) -0.04215(14) 0.10572(14) 0.0324(5) Uani 1 1 d . . .
C07 C 0.2540(3) -0.04103(19) 0.22633(18) 0.0187(5) Uani 1 1 d . . .
C08 C 0.2348(3) -0.15623(19) 0.20255(18) 0.0187(5) Uani 1 1 d . . .
C09 C 0.1218(3) -0.23982(19) 0.12838(18) 0.0192(5) Uani 1 1 d . . .
H09A H 0.0416 -0.2284 0.0843 0.023 Uiso 1 1 calc R . .
N3 N 0.1417(2) -0.33619(16) 0.12787(15) 0.0197(4) Uani 1 1 d . . .
N4 N 0.2676(2) -0.31592(15) 0.20200(15) 0.0175(4) Uani 1 1 d . . .
C041 C 0.3157(3) -0.4083(2) 0.2247(2) 0.0287(6) Uani 1 1 d . . .
H04A H 0.3342 -0.4453 0.1624 0.034 Uiso 1 1 calc R . .
H04B H 0.2374 -0.4617 0.2393 0.034 Uiso 1 1 calc R . .
C042 C 0.4477(3) -0.37793(19) 0.31386(18) 0.0205(5) Uani 1 1 d . . .
H04C H 0.4304 -0.3418 0.3770 0.025 Uiso 1 1 calc R . .
H04D H 0.5275 -0.3254 0.2999 0.025 Uiso 1 1 calc R . .
C043 C 0.4887(3) -0.4794(2) 0.3310(2) 0.0252(6) Uani 1 1 d . . .
H04E H 0.4117 -0.5283 0.3508 0.030 Uiso 1 1 calc R . .
H04F H 0.4949 -0.5192 0.2650 0.030 Uiso 1 1 calc R . .
C044 C 0.6291(3) -0.4553(2) 0.4133(2) 0.0319(6) Uani 1 1 d . . .
H04G H 0.6487 -0.5243 0.4202 0.048 Uiso 1 1 calc R . .
H04H H 0.6233 -0.4176 0.4794 0.048 Uiso 1 1 calc R . .
H04I H 0.7066 -0.4084 0.3936 0.048 Uiso 1 1 calc R . .
C010 C 0.3267(3) -0.20961(19) 0.24738(18) 0.0175(5) Uani 1 1 d . . .
H01A H 0.4151 -0.1766 0.3004 0.021 Uiso 1 1 calc R . .
C1A C 0.4465(8) -0.1767(5) 0.0403(5) 0.0308(13) Uani 0.50 1 d PD . 1
H1AA H 0.3490 -0.2222 0.0245 0.046 Uiso 0.50 1 d PR . 1
H1AB H 0.4967 -0.2138 0.0027 0.046 Uiso 0.50 1 d PR . 1
H1AC H 0.4923 -0.1623 0.1132 0.046 Uiso 0.50 1 d PR . 1
C2A C 0.4547(8) -0.0687(8) 0.0109(9) 0.019(3) Uani 0.50 1 d PD . 1
C3A C 0.3280(9) -0.0514(5) -0.0401(4) 0.0270(15) Uani 0.50 1 d PD . 1
H3AA H 0.2376 -0.1061 -0.0519 0.032 Uiso 0.50 1 d PR . 1
C4A C 0.3288(9) 0.0422(6) -0.0765(7) 0.030(2) Uani 0.50 1 d PD . 1
H4AA H 0.2403 0.0533 -0.1097 0.036 Uiso 0.50 1 d PR . 1
C5A C 0.4597(6) 0.1213(5) -0.0613(4) 0.0292(13) Uani 0.50 1 d PD . 1
H5AA H 0.4623 0.1847 -0.0893 0.035 Uiso 0.50 1 d PR . 1
C6A C 0.5859(10) 0.1058(8) -0.0086(9) 0.024(3) Uani 0.50 1 d PD . 1
H6AA H 0.6751 0.1624 0.0048 0.029 Uiso 0.50 1 d PR . 1
C7A C 0.5839(9) 0.0113(5) 0.0272(5) 0.0243(14) Uani 0.50 1 d PD . 1
C8A C 0.7225(8) -0.0015(8) 0.0844(8) 0.033(2) Uani 0.50 1 d PD . 1
H8AA H 0.8015 0.0606 0.0882 0.050 Uiso 0.50 1 d PR . 1
H8AB H 0.7192 -0.0065 0.1530 0.050 Uiso 0.50 1 d PR . 1
H8AC H 0.7349 -0.0672 0.0496 0.050 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 180.00(4) . 2_656 ?
O2 Cu1 O01 82.53(6) . 2_656 ?
O2 Cu1 O01 97.46(6) 2_656 2_656 ?
O2 Cu1 O01 97.47(6) . . ?
O2 Cu1 O01 82.54(6) 2_656 . ?
O01 Cu1 O01 180.00(16) 2_656 . ?
O2 Cu1 O1 85.09(7) . . ?
O2 Cu1 O1 94.90(7) 2_656 . ?
O01 Cu1 O1 86.04(6) 2_656 . ?
O01 Cu1 O1 93.96(6) . . ?
O2 Cu1 O1 94.91(7) . 2_656 ?
O2 Cu1 O1 85.09(7) 2_656 2_656 ?
O01 Cu1 O1 93.96(6) 2_656 2_656 ?
O01 Cu1 O1 86.04(6) . 2_656 ?
O1 Cu1 O1 180.0 . 2_656 ?
C2 O1 Cu1 121.18(16) . . ?
F3 C1 F2 107.1(2) . . ?
F3 C1 F1 107.2(2) . . ?
F2 C1 F1 107.0(2) . . ?
F3 C1 C2 114.4(2) . . ?
F2 C1 C2 110.9(2) . . ?
F1 C1 C2 109.9(2) . . ?
O1 C2 C3 127.9(2) . . ?
O1 C2 C1 114.4(2) . . ?
C3 C2 C1 117.7(2) . . ?
C4 C3 C2 122.4(2) . . ?
O2 C4 C3 129.8(2) . . ?
O2 C4 C5 111.6(2) . . ?
C3 C4 C5 118.6(2) . . ?
F4 C5 F5 107.02(19) . . ?
F4 C5 F6 107.0(2) . . ?
F5 C5 F6 106.9(2) . . ?
F4 C5 C4 111.2(2) . . ?
F5 C5 C4 113.8(2) . . ?
F6 C5 C4 110.52(19) . . ?
C4 O2 Cu1 126.03(15) . . ?
O4 Cu2 O4 180.0 2_545 . ?
O4 Cu2 O3 87.80(7) 2_545 . ?
O4 Cu2 O3 92.19(7) . . ?
O4 Cu2 O3 92.20(7) 2_545 2_545 ?
O4 Cu2 O3 87.80(7) . 2_545 ?
O3 Cu2 O3 180.0 . 2_545 ?
O4 Cu2 N3 84.38(7) 2_545 . ?
O4 Cu2 N3 95.62(7) . . ?
O3 Cu2 N3 90.18(7) . . ?
O3 Cu2 N3 89.82(7) 2_545 . ?
O4 Cu2 N3 95.62(7) 2_545 2_545 ?
O4 Cu2 N3 84.38(7) . 2_545 ?
O3 Cu2 N3 89.82(7) . 2_545 ?
O3 Cu2 N3 90.18(7) 2_545 2_545 ?
N3 Cu2 N3 180.0 . 2_545 ?
C7 O3 Cu2 123.82(15) . . ?
F7 C6 F8 107.6(2) . . ?
F7 C6 F9 107.4(2) . . ?
F8 C6 F9 106.2(2) . . ?
F7 C6 C7 113.7(2) . . ?
F8 C6 C7 110.9(2) . . ?
F9 C6 C7 110.7(2) . . ?
O3 C7 C8 128.5(2) . . ?
O3 C7 C6 113.1(2) . . ?
C8 C7 C6 118.4(2) . . ?
C9 C8 C7 121.0(2) . . ?
O4 C9 C8 129.2(2) . . ?
O4 C9 C10 112.0(2) . . ?
C8 C9 C10 118.8(2) . . ?
F11 C10 F10 107.3(2) . . ?
F11 C10 F12 107.2(2) . . ?
F10 C10 F12 107.4(2) . . ?
F11 C10 C9 110.0(2) . . ?
F10 C10 C9 113.6(2) . . ?
F12 C10 C9 111.0(2) . . ?
C9 O4 Cu2 123.82(15) . . ?
N1 O01 Cu1 126.13(13) . . ?
O01 N1 C07 123.69(19) . . ?
O01 N1 C01 121.77(18) . . ?
C07 N1 C01 112.47(19) . . ?
N1 C01 C02 110.94(19) . . ?
N1 C01 C03 105.56(19) . . ?
C02 C01 C03 110.1(2) . . ?
N1 C01 C04 100.30(18) . . ?
C02 C01 C04 114.9(2) . . ?
C03 C01 C04 114.2(2) . . ?
N2 C04 C06 109.4(2) . . ?
N2 C04 C05 106.0(2) . . ?
C06 C04 C05 110.5(2) . . ?
N2 C04 C01 100.47(18) . . ?
C06 C04 C01 115.9(2) . . ?
C05 C04 C01 113.6(2) . . ?
O02 N2 C07 125.1(2) . . ?
O02 N2 C04 122.70(19) . . ?
C07 N2 C04 111.72(19) . . ?
N1 C07 N2 108.2(2) . . ?
N1 C07 C08 127.1(2) . . ?
N2 C07 C08 124.7(2) . . ?
C010 C08 C09 104.6(2) . . ?
C010 C08 C07 127.0(2) . . ?
C09 C08 C07 128.3(2) . . ?
N3 C09 C08 111.1(2) . . ?
C09 N3 N4 105.39(18) . . ?
C09 N3 Cu2 124.13(16) . . ?
N4 N3 Cu2 129.67(14) . . ?
C010 N4 N3 111.95(19) . . ?
C010 N4 C041 129.3(2) . . ?
N3 N4 C041 118.72(18) . . ?
N4 C041 C042 114.3(2) . . ?
C041 C042 C043 110.2(2) . . ?
C044 C043 C042 113.9(2) . . ?
N4 C010 C08 106.9(2) . . ?
C5A C1A C6A 80.3(6) 2_655 2_655 ?
C5A C1A C2A 62.4(6) 2_655 . ?
C6A C1A C2A 17.9(6) 2_655 . ?
C6A C2A C7A 114.9(16) 2_655 2_655 ?
C6A C2A C5A 81.1(15) 2_655 2_655 ?
C7A C2A C5A 163.8(10) 2_655 2_655 ?
C6A C2A C7A 164.4(18) 2_655 . ?
C7A C2A C7A 80.5(10) 2_655 . ?
C5A C2A C7A 83.4(5) 2_655 . ?
C6A C2A C3A 76.7(15) 2_655 . ?
C7A C2A C3A 38.3(4) 2_655 . ?
C5A C2A C3A 157.9(10) 2_655 . ?
C7A C2A C3A 118.8(11) . . ?
C6A C2A C1A 42.1(13) 2_655 . ?
C7A C2A C1A 156.4(9) 2_655 . ?
C5A C2A C1A 39.2(4) 2_655 . ?
C7A C2A C1A 122.3(7) . . ?
C3A C2A C1A 118.8(8) . . ?
C6A C2A C2A 161.0(19) 2_655 2_655 ?
C7A C2A C2A 46.3(7) 2_655 2_655 ?
C5A C2A C2A 117.6(8) 2_655 2_655 ?
C7A C2A C2A 34.2(5) . 2_655 ?
C3A C2A C2A 84.6(8) . 2_655 ?
C1A C2A C2A 156.2(8) . 2_655 ?
C7A C3A C8A 96.6(9) 2_655 2_655 ?
C7A C3A C6A 72.6(6) 2_655 2_655 ?
C8A C3A C6A 168.3(10) 2_655 2_655 ?
C7A C3A C4A 71.4(9) 2_655 . ?
C8A C3A C4A 25.6(4) 2_655 . ?
C6A C3A C4A 144.0(10) 2_655 . ?
C7A C3A C2A 50.4(6) 2_655 . ?
C8A C3A C2A 147.0(10) 2_655 . ?
C6A C3A C2A 22.3(5) 2_655 . ?
C4A C3A C2A 121.8(10) . . ?
C8A C4A C7A 88.9(14) 2_655 2_655 ?
C8A C4A C3A 52.8(12) 2_655 . ?
C7A C4A C3A 36.5(4) 2_655 . ?
C8A C4A C5A 169(2) 2_655 . ?
C7A C4A C5A 82.5(7) 2_655 . ?
C3A C4A C5A 119.0(8) . . ?
C1A C5A C2A 78.4(6) 2_655 2_655 ?
C1A C5A C6A 56.0(5) 2_655 . ?
C2A C5A C6A 22.5(4) 2_655 . ?
C1A C5A C4A 171.9(8) 2_655 . ?
C2A C5A C4A 97.1(7) 2_655 . ?
C6A C5A C4A 119.6(8) . . ?
C1A C5A C7A 126.9(6) 2_655 2_655 ?
C2A C5A C7A 48.7(4) 2_655 2_655 ?
C6A C5A C7A 71.2(5) . 2_655 ?
C4A C5A C7A 48.4(6) . 2_655 ?
C1A C5A C8A 171.5(7) 2_655 2_655 ?
C2A C5A C8A 94.6(5) 2_655 2_655 ?
C6A C5A C8A 117.0(6) . 2_655 ?
C4A C5A C8A 3.2(6) . 2_655 ?
C7A C5A C8A 45.8(3) 2_655 2_655 ?
C2A C6A C1A 120.0(17) 2_655 2_655 ?
C2A C6A C3A 80.9(14) 2_655 2_655 ?
C1A C6A C3A 159.0(10) 2_655 2_655 ?
C2A C6A C5A 76.4(15) 2_655 . ?
C1A C6A C5A 43.7(4) 2_655 . ?
C3A C6A C5A 157.3(10) 2_655 . ?
C2A C6A C7A 44.6(12) 2_655 . ?
C1A C6A C7A 163.9(10) 2_655 . ?
C3A C6A C7A 36.5(3) 2_655 . ?
C5A C6A C7A 121.0(9) . . ?
C2A C6A C7A 11.3(13) 2_655 2_655 ?
C1A C6A C7A 108.7(7) 2_655 2_655 ?
C3A C6A C7A 92.1(8) 2_655 2_655 ?
C5A C6A C7A 65.2(4) . 2_655 ?
C7A C6A C7A 55.7(7) . 2_655 ?
C3A C7A C2A 91.3(7) 2_655 2_655 ?
C3A C7A C4A 72.1(7) 2_655 2_655 ?
C2A C7A C4A 163.3(9) 2_655 2_655 ?
C3A C7A C2A 168.7(11) 2_655 . ?
C2A C7A C2A 99.5(10) 2_655 . ?
C4A C7A C2A 97.0(6) 2_655 . ?
C3A C7A C6A 70.9(8) 2_655 . ?
C2A C7A C6A 20.5(6) 2_655 . ?
C4A C7A C6A 143.0(8) 2_655 . ?
C2A C7A C6A 120.0(10) . . ?
C3A C7A C8A 48.3(7) 2_655 . ?
C2A C7A C8A 139.6(9) 2_655 . ?
C4A C7A C8A 24.1(3) 2_655 . ?
C2A C7A C8A 120.9(7) . . ?
C6A C7A C8A 119.1(8) . . ?
C3A C7A C7A 149.3(11) 2_655 2_655 ?
C2A C7A C7A 58.1(8) 2_655 2_655 ?
C4A C7A C7A 138.3(8) 2_655 2_655 ?
C2A C7A C7A 41.3(6) . 2_655 ?
C6A C7A C7A 78.6(7) . 2_655 ?
C8A C7A C7A 162.3(8) . 2_655 ?
C3A C7A C5A 121.2(8) 2_655 2_655 ?
C2A C7A C5A 147.3(8) 2_655 2_655 ?
C4A C7A C5A 49.1(4) 2_655 2_655 ?
C2A C7A C5A 47.9(5) . 2_655 ?
C6A C7A C5A 167.9(8) . 2_655 ?
C8A C7A C5A 73.1(5) . 2_655 ?
C7A C7A C5A 89.2(6) 2_655 2_655 ?
C3A C7A C6A 164.4(10) 2_655 2_655 ?
C2A C7A C6A 103.8(9) 2_655 2_655 ?
C4A C7A C6A 92.7(6) 2_655 2_655 ?
C2A C7A C6A 4.4(5) . 2_655 ?
C6A C7A C6A 124.3(7) . 2_655 ?
C8A C7A C6A 116.6(6) . 2_655 ?
C7A C7A C6A 45.6(4) 2_655 2_655 ?
C5A C7A C6A 43.6(3) 2_655 2_655 ?
C4A C8A C3A 101.6(15) 2_655 2_655 ?
C4A C8A C7A 67.0(14) 2_655 . ?
C3A C8A C7A 35.0(4) 2_655 . ?
C4A C8A C5A 7.4(15) 2_655 2_655 ?
C3A C8A C5A 96.0(6) 2_655 2_655 ?
C7A C8A C5A 61.1(4) . 2_655 ?
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 1.9514(17) . ?
Cu1 O2 1.9514(17) 2_656 ?
Cu1 O01 2.0064(17) 2_656 ?
Cu1 O01 2.0064(17) . ?
Cu1 O1 2.2707(18) . ?
Cu1 O1 2.2707(18) 2_656 ?
O1 C2 1.228(3) . ?
C1 F3 1.317(3) . ?
C1 F2 1.327(3) . ?
C1 F1 1.332(3) . ?
C1 C2 1.534(4) . ?
C2 C3 1.403(4) . ?
C3 C4 1.367(4) . ?
C4 O2 1.269(3) . ?
C4 C5 1.522(4) . ?
C5 F4 1.330(3) . ?
C5 F5 1.332(3) . ?
C5 F6 1.333(3) . ?
Cu2 O4 1.9452(16) 2_545 ?
Cu2 O4 1.9452(16) . ?
Cu2 O3 1.9646(17) . ?
Cu2 O3 1.9647(17) 2_545 ?
Cu2 N3 2.383(2) . ?
Cu2 N3 2.383(2) 2_545 ?
O3 C7 1.248(3) . ?
C6 F7 1.309(3) . ?
C6 F8 1.321(3) . ?
C6 F9 1.322(3) . ?
C6 C7 1.526(4) . ?
C7 C8 1.391(3) . ?
C8 C9 1.381(4) . ?
C9 O4 1.250(3) . ?
C9 C10 1.527(3) . ?
C10 F11 1.321(3) . ?
C10 F10 1.328(3) . ?
C10 F12 1.328(3) . ?
O01 N1 1.308(3) . ?
N1 C07 1.329(3) . ?
N1 C01 1.493(3) . ?
C01 C02 1.508(3) . ?
C01 C03 1.529(3) . ?
C01 C04 1.544(3) . ?
C04 N2 1.500(3) . ?
C04 C06 1.518(3) . ?
C04 C05 1.523(4) . ?
N2 O02 1.268(3) . ?
N2 C07 1.354(3) . ?
C07 C08 1.430(3) . ?
C08 C010 1.385(3) . ?
C08 C09 1.403(3) . ?
C09 N3 1.317(3) . ?
N3 N4 1.359(3) . ?
N4 C010 1.331(3) . ?
N4 C041 1.457(3) . ?
C041 C042 1.492(4) . ?
C042 C043 1.516(3) . ?
C043 C044 1.510(4) . ?
C1A C5A 0.974(7) 2_655 ?
C1A C6A 1.168(9) 2_655 ?
C1A C2A 1.510(8) . ?
C2A C6A 0.537(11) 2_655 ?
C2A C7A 1.076(9) 2_655 ?
C2A C5A 1.366(11) 2_655 ?
C2A C7A 1.383(12) . ?
C2A C3A 1.396(8) . ?
C2A C2A 1.89(2) 2_655 ?
C3A C7A 0.866(7) 2_655 ?
C3A C8A 1.126(11) 2_655 ?
C3A C6A 1.376(10) 2_655 ?
C3A C4A 1.385(8) . ?
C4A C8A 0.611(8) 2_655 ?
C4A C7A 1.379(13) 2_655 ?
C4A C5A 1.394(8) . ?
C5A C1A 0.974(7) 2_655 ?
C5A C2A 1.366(11) 2_655 ?
C5A C6A 1.388(8) . ?
C5A C7A 1.828(9) 2_655 ?
C5A C8A 1.997(10) 2_655 ?
C6A C2A 0.537(11) 2_655 ?
C6A C1A 1.168(9) 2_655 ?
C6A C3A 1.376(10) 2_655 ?
C6A C7A 1.390(8) . ?
C6A C7A 1.906(12) 2_655 ?
C7A C3A 0.866(7) 2_655 ?
C7A C2A 1.076(9) 2_655 ?
C7A C4A 1.379(13) 2_655 ?
C7A C8A 1.498(8) . ?
C7A C7A 1.607(17) 2_655 ?
C7A C5A 1.828(9) 2_655 ?
C7A C6A 1.906(12) 2_655 ?
C8A C4A 0.611(8) 2_655 ?
C8A C3A 1.126(11) 2_655 ?
C8A C5A 1.997(10) 2_655 ?
