#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107471.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_4107471
loop_
_publ_author_name
'Sergey L. Veber'
'Matvey V. Fedin'
'Alexey I. Potapov'
'Ksenia Yu. Maryunina'
'Galina V. Romanenko'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
'Daniella Goldfarb'
'Elena G. Bagryanskaya'
_publ_section_title
;
 High-Field EPR Reveals the Strongly Temperature-Dependent Exchange
 Interaction in "Breathing" Crystals Cu(hfac)2LR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2444
_journal_page_last               2445
_journal_paper_doi               10.1021/ja710773u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_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                98.467(4)
_cell_angle_beta                 96.838(4)
_cell_angle_gamma                112.280(4)
_cell_formula_units_Z            2
_cell_length_a                   11.144(3)
_cell_length_b                   13.333(3)
_cell_length_c                   13.454(3)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.53
_cell_volume                     1795.9(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0979
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            14116
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prizm
_exptl_crystal_F_000             830
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          1.771
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                4097
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710773u-file001_4.cif
_cod_data_source_block           594a
_cod_original_cell_volume        1796.1(8)
_cod_database_code               4107471
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 0.0437(2) Uani 1 2 d S
O1 O 0.3765(2) 0.47389(19) 0.37342(17) 0.0507(6) Uani 1 1 d .
C1 C 0.2126(5) 0.4830(4) 0.2562(3) 0.0741(12) Uani 1 1 d .
F1 F 0.2943(4) 0.5287(4) 0.1969(2) 0.1537(16) Uani 1 1 d .
F2 F 0.1252(4) 0.5230(4) 0.2443(2) 0.1551(18) Uani 1 1 d .
F3 F 0.1646(4) 0.3816(3) 0.2138(2) 0.1443(16) Uani 1 1 d .
C2 C 0.2870(4) 0.5076(3) 0.3655(3) 0.0516(9) Uani 1 1 d .
C3 C 0.2472(4) 0.5631(3) 0.4413(3) 0.0647(11) Uani 1 1 d .
H3A H 0.181(4) 0.581(3) 0.425(3) 0.068(12) Uiso 1 1 d .
C4 C 0.3073(4) 0.5854(3) 0.5426(3) 0.0524(9) Uani 1 1 d .
C5 C 0.2594(6) 0.6490(5) 0.6228(4) 0.0761(13) Uani 1 1 d .
F4 F 0.1804(18) 0.6878(15) 0.5886(9) 0.141(8) Uani 0.50 1 d P
F5 F 0.3710(11) 0.7464(13) 0.6747(11) 0.106(4) Uani 0.50 1 d P
F6 F 0.2288(17) 0.5989(12) 0.6958(12) 0.119(7) Uani 0.50 1 d P
F4A F 0.2676(18) 0.6254(17) 0.7067(10) 0.133(8) Uani 0.50 1 d P
F5A F 0.307(2) 0.7452(10) 0.6277(14) 0.169(8) Uani 0.50 1 d P
F6A F 0.1251(12) 0.6126(11) 0.5943(12) 0.130(5) Uani 0.50 1 d P
O2 O 0.3985(2) 0.56193(19) 0.58047(17) 0.0497(6) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 1.0000 0.0518(2) Uani 1 2 d S
O3 O 1.0335(2) 1.14055(19) 0.95595(18) 0.0545(6) Uani 1 1 d .
C6 C 1.0373(6) 1.3153(4) 0.9492(4) 0.0731(12) Uani 1 1 d .
F7 F 1.1599(19) 1.3463(16) 0.9369(18) 0.148(9) Uani 0.50 1 d P
F8 F 1.0355(16) 1.3989(11) 1.0063(7) 0.084(4) Uani 0.50 1 d P
F9 F 0.975(3) 1.310(2) 0.8615(16) 0.129(9) Uani 0.50 1 d P
F7A F 0.998(4) 1.297(2) 0.8505(17) 0.111(7) Uani 0.50 1 d P
F8A F 1.1627(17) 1.3607(15) 0.9742(16) 0.131(8) Uani 0.50 1 d P
F9A F 0.984(2) 1.3834(13) 0.9922(13) 0.146(8) Uani 0.50 1 d P
C7 C 0.9830(4) 1.2056(3) 0.9857(3) 0.0522(9) Uani 1 1 d .
C8 C 0.8859(5) 1.1881(4) 1.0441(3) 0.0633(12) Uani 1 1 d .
H8A H 0.863(4) 1.233(3) 1.046(3) 0.056(13) Uiso 1 1 d .
C9 C 0.8277(4) 1.0906(3) 1.0744(2) 0.0506(9) Uani 1 1 d .
C10 C 0.7136(5) 1.0750(4) 1.1331(4) 0.0724(13) Uani 1 1 d .
F10 F 0.750(2) 1.0823(17) 1.2303(14) 0.125(8) Uani 0.50 1 d P
F11 F 0.6154(15) 0.9747(13) 1.0996(15) 0.153(9) Uani 0.50 1 d P
F12 F 0.6585(15) 1.1406(14) 1.1284(13) 0.109(6) Uani 0.50 1 d P
F10A F 0.707(2) 1.1731(17) 1.1614(17) 0.172(9) Uani 0.50 1 d P
F11A F 0.726(2) 1.0332(15) 1.2074(12) 0.107(6) Uani 0.50 1 d P
F12A F 0.6068(13) 1.0153(17) 1.0727(13) 0.154(9) Uani 0.50 1 d P
O4 O 0.8555(2) 1.00805(19) 1.06185(18) 0.0507(6) Uani 1 1 d .
O01 O 0.5981(2) 0.68355(19) 0.48174(18) 0.0554(7) Uani 1 1 d .
N1 N 0.7210(3) 0.7332(2) 0.4754(2) 0.0475(7) Uani 1 1 d .
C01 C 0.7622(4) 0.7495(3) 0.3749(3) 0.0531(9) Uani 1 1 d .
C02 C 0.6905(5) 0.6426(4) 0.2942(3) 0.0689(12) Uani 1 1 d .
H02A H 0.591(4) 0.609(3) 0.284(3) 0.078(13) Uiso 1 1 d .
H02B H 0.697(4) 0.579(3) 0.317(3) 0.067(13) Uiso 1 1 d .
H02C H 0.726(4) 0.653(3) 0.237(3) 0.061(11) Uiso 1 1 d .
C03 C 0.7262(6) 0.8415(4) 0.3454(4) 0.0721(13) Uani 1 1 d .
H03A H 0.649(5) 0.820(4) 0.342(3) 0.079(17) Uiso 1 1 d .
H03B H 0.751(4) 0.853(3) 0.275(4) 0.076(13) Uiso 1 1 d .
H03C H 0.782(4) 0.916(4) 0.394(3) 0.073(12) Uiso 1 1 d .
C04 C 0.9137(4) 0.7850(3) 0.4067(3) 0.0522(9) Uani 1 1 d .
C05 C 0.9554(6) 0.6885(4) 0.4003(4) 0.0672(12) Uani 1 1 d .
H05A H 1.036(5) 0.716(4) 0.425(4) 0.082(17) Uiso 1 1 d .
H05B H 0.948(4) 0.657(4) 0.330(4) 0.091(15) Uiso 1 1 d .
H05C H 0.894(4) 0.633(3) 0.432(3) 0.057(11) Uiso 1 1 d .
C06 C 0.9981(5) 0.8728(4) 0.3559(4) 0.0666(12) Uani 1 1 d .
H06A H 1.084(5) 0.898(3) 0.390(3) 0.079(15) Uiso 1 1 d .
H06B H 0.985(4) 0.931(3) 0.367(3) 0.061(13) Uiso 1 1 d .
H06C H 0.977(3) 0.849(3) 0.279(3) 0.065(11) Uiso 1 1 d .
N2 N 0.9332(3) 0.8318(2) 0.5187(2) 0.0485(7) Uani 1 1 d .
O02 O 1.0464(2) 0.8888(2) 0.5726(2) 0.0618(7) Uani 1 1 d .
C07 C 0.8190(3) 0.7939(3) 0.5542(2) 0.0441(8) Uani 1 1 d .
C08 C 0.8074(3) 0.8161(3) 0.6596(2) 0.0442(8) Uani 1 1 d .
C09 C 0.9043(4) 0.8808(3) 0.7449(3) 0.0475(9) Uani 1 1 d .
H09A H 0.983(3) 0.917(3) 0.746(2) 0.044(10) Uiso 1 1 d .
N4 N 0.7264(3) 0.8217(2) 0.7999(2) 0.0581(8) Uani 1 1 d .
N3 N 0.8573(3) 0.8855(2) 0.8292(2) 0.0506(7) Uani 1 1 d .
C041 C 0.6384(6) 0.8036(5) 0.8740(5) 0.0814(17) Uani 1 1 d .
H04A H 0.691(5) 0.857(4) 0.934(4) 0.103(16) Uiso 1 1 d .
H04B H 0.614(6) 0.847(5) 0.864(5) 0.11(3) Uiso 1 1 d .
C042 C 0.5738(7) 0.6892(6) 0.8818(5) 0.122(2) Uani 1 1 d .
H04C H 0.6388 0.6569 0.8928 0.21(4) Uiso 1 1 calc R
H04D H 0.5094 0.6457 0.8190 1.7(10) Uiso 1 1 calc R
C043 C 0.4975(14) 0.6903(12) 0.9828(15) 0.245(11) Uani 1 1 d .
H04E H 0.5489 0.6834 1.0438 0.066(15) Uiso 1 1 calc R
H04F H 0.4821 0.7581 0.9983 0.34(9) Uiso 1 1 calc R
C044 C 0.420(2) 0.630(2) 0.9601(15) 0.372(16) Uani 1 1 d .
H04G H 0.3670 0.6220 1.0127 0.30(7) Uiso 1 1 calc R
H04H H 0.4389 0.5642 0.9447 0.33(9) Uiso 1 1 calc R
H04I H 0.3729 0.6380 0.8988 2.0(15) Uiso 1 1 calc R
C010 C 0.6935(4) 0.7800(3) 0.6993(3) 0.0571(10) Uani 1 1 d .
H01A H 0.613(4) 0.744(3) 0.668(3) 0.050(10) Uiso 1 1 d .
C1S C 0.6593(18) 1.106(3) 0.7786(17) 0.41(2) Uani 1 1 d .
H1SA H 0.7034 1.1713 0.8328 0.22(5) Uiso 1 1 calc R
H1SB H 0.7190 1.0695 0.7674 0.17(3) Uiso 1 1 calc R
H1SC H 0.5815 1.0549 0.7982 0.7(2) Uiso 1 1 calc R
C2S C 0.624(2) 1.1338(19) 0.694(3) 0.49(4) Uani 1 1 d .
H2SA H 0.5636 1.1703 0.7040 0.64(18) Uiso 1 1 calc R
H2SB H 0.7019 1.1849 0.6730 0.28(6) Uiso 1 1 calc R
C3S C 0.572(3) 1.052(3) 0.632(4) 0.94(10) Uani 1 1 d .
H3SA H 0.6316 1.0149 0.6435 0.17(3) Uiso 1 1 calc R
H3SB H 0.4950 1.0117 0.6604 0.32(8) Uiso 1 1 calc R
C4S C 0.537(5) 1.025(3) 0.556(3) 0.53(5) Uani 1 1 d .
H4SA H 0.6019 0.9931 0.5473 0.24(5) Uiso 1 1 calc R
H4SB H 0.5795 1.0991 0.5426 0.32(10) Uiso 1 1 calc R
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
O1 Cu1 O1 179.998(1) . 2_666
O1 Cu1 O2 91.22(10) . .
O1 Cu1 O2 88.78(10) 2_666 .
O1 Cu1 O2 88.78(10) . 2_666
O1 Cu1 O2 91.22(10) 2_666 2_666
O2 Cu1 O2 179.999(1) . 2_666
O1 Cu1 O01 93.34(9) . 2_666
O1 Cu1 O01 86.66(9) 2_666 2_666
O2 Cu1 O01 98.66(9) . 2_666
O2 Cu1 O01 81.34(9) 2_666 2_666
O1 Cu1 O01 86.66(9) . .
O1 Cu1 O01 93.34(9) 2_666 .
O2 Cu1 O01 81.34(9) . .
O2 Cu1 O01 98.66(9) 2_666 .
O01 Cu1 O01 180.000(1) 2_666 .
C2 O1 Cu1 125.0(2) . .
F3 C1 F2 110.4(4) . .
F3 C1 F1 102.6(4) . .
F2 C1 F1 103.5(5) . .
F3 C1 C2 113.4(4) . .
F2 C1 C2 115.4(4) . .
F1 C1 C2 110.3(4) . .
O1 C2 C3 129.0(3) . .
O1 C2 C1 113.7(3) . .
C3 C2 C1 117.3(4) . .
O1 C2 Cu1 34.17(15) . .
C3 C2 Cu1 94.9(2) . .
C1 C2 Cu1 147.7(3) . .
C4 C3 C2 120.6(4) . .
O2 C4 C3 128.9(3) . .
O2 C4 C5 113.3(3) . .
C3 C4 C5 117.8(4) . .
O2 C4 Cu1 34.57(15) . .
C3 C4 Cu1 94.6(2) . .
C5 C4 Cu1 147.2(3) . .
F5A C5 F4A 112.4(13) . .
F5A C5 F4 65.5(11) . .
F4A C5 F4 124.7(11) . .
F5A C5 F6 127.5(11) . .
F4A C5 F6 19.8(13) . .
F4 C5 F6 115.5(12) . .
F5A C5 F6A 108.0(12) . .
F4A C5 F6A 100.7(11) . .
F4 C5 F6A 43.5(9) . .
F6 C5 F6A 83.2(11) . .
F5A C5 F5 38.8(12) . .
F4A C5 F5 82.1(11) . .
F4 C5 F5 102.3(11) . .
F6 C5 F5 101.4(10) . .
F6A C5 F5 139.9(8) . .
F5A C5 C4 112.4(8) . .
F4A C5 C4 114.4(9) . .
F4 C5 C4 116.4(6) . .
F6 C5 C4 112.0(9) . .
F6A C5 C4 107.8(6) . .
F5 C5 C4 107.1(7) . .
F6A F4 C5 74.6(13) . .
F6A F4 F5A 127.6(18) . .
C5 F4 F5A 54.4(8) . .
F5A F5 C5 55.5(12) . .
F5A F5 F4A 92.4(18) . .
C5 F5 F4A 43.9(7) . .
C5 F6 F6A 50.7(8) . .
C5 F4A F5 54.0(8) . .
F5 F5A C5 85.7(19) . .
F5 F5A F4 141(2) . .
C5 F5A F4 60.2(8) . .
F4 F6A C5 61.9(12) . .
F4 F6A F6 98.9(15) . .
C5 F6A F6 46.1(7) . .
C4 O2 Cu1 124.3(2) . .
O4 Cu2 O4 180.00(14) . 2_777
O4 Cu2 O3 87.96(10) . 2_777
O4 Cu2 O3 92.04(10) 2_777 2_777
O4 Cu2 O3 92.04(10) . .
O4 Cu2 O3 87.96(10) 2_777 .
O3 Cu2 O3 179.999(1) 2_777 .
O4 Cu2 N3 95.20(10) . .
O4 Cu2 N3 84.80(10) 2_777 .
O3 Cu2 N3 87.04(10) 2_777 .
O3 Cu2 N3 92.96(10) . .
O4 Cu2 N3 84.80(10) . 2_777
O4 Cu2 N3 95.20(10) 2_777 2_777
O3 Cu2 N3 92.96(10) 2_777 2_777
O3 Cu2 N3 87.04(10) . 2_777
N3 Cu2 N3 180.00(14) . 2_777
C7 O3 Cu2 123.9(2) . .
F8 C6 F9 105.2(15) . .
F8 C6 F8A 87.6(13) . .
F9 C6 F8A 122.7(17) . .
F8 C6 F7 104.4(12) . .
F9 C6 F7 103.3(19) . .
F8A C6 F7 22.4(17) . .
F8 C6 F7A 119.8(14) . .
F9 C6 F7A 17(3) . .
F8A C6 F7A 111.4(18) . .
F7 C6 F7A 90.0(17) . .
F8 C6 F9A 22.9(13) . .
F9 C6 F9A 89.7(16) . .
F8A C6 F9A 110.2(13) . .
F7 C6 F9A 125.2(12) . .
F7A C6 F9A 106.5(15) . .
F8 C6 C7 116.1(7) . .
F9 C6 C7 112.6(14) . .
F8A C6 C7 110.4(10) . .
F7 C6 C7 114.0(10) . .
F7A C6 C7 109.4(13) . .
F9A C6 C7 108.8(9) . .
F9A F8 C6 88(3) . .
F9A F8 F8A 134(3) . .
C6 F8 F8A 46.4(8) . .
C6 F8A F8 46.1(8) . .
F8 F9A C6 69(3) . .
O3 C7 C8 127.5(4) . .
O3 C7 C6 113.4(4) . .
C8 C7 C6 119.1(4) . .
O3 C7 Cu2 34.86(17) . .
C8 C7 Cu2 92.8(3) . .
C6 C7 Cu2 147.9(3) . .
C9 C8 C7 122.4(4) . .
C9 C8 Cu2 60.9(2) . .
C7 C8 Cu2 61.9(2) . .
O4 C9 C8 128.2(4) . .
O4 C9 C10 112.6(4) . .
C8 C9 C10 119.2(4) . .
O4 C9 Cu2 34.10(17) . .
C8 C9 Cu2 94.2(3) . .
C10 C9 Cu2 146.5(3) . .
F11A C10 F12A 110.4(14) . .
F11A C10 F12 124.5(11) . .
F12A C10 F12 78.1(12) . .
F11A C10 F10 28.2(13) . .
F12A C10 F10 130.8(14) . .
F12 C10 F10 105.1(12) . .
F11A C10 F11 80.2(14) . .
F12A C10 F11 32.2(13) . .
F12 C10 F11 104.4(11) . .
F10 C10 F11 105.3(13) . .
F11A C10 F10A 111.4(11) . .
F12A C10 F10A 105.5(12) . .
F12 C10 F10A 27.6(13) . .
F10 C10 F10A 85.5(13) . .
F11 C10 F10A 129.2(11) . .
F11A C10 C9 111.7(9) . .
F12A C10 C9 108.6(9) . .
F12 C10 C9 116.8(9) . .
F10 C10 C9 112.6(11) . .
F11 C10 C9 111.6(7) . .
F10A C10 C9 108.9(9) . .
F11A F10 C10 70(3) . .
F12A F11 C10 67.5(19) . .
F12A F11 F11A 112(2) . .
C10 F11 F11A 47.2(8) . .
F10A F12 C10 84(2) . .
F10A F12 F12A 135(3) . .
C10 F12 F12A 51.1(8) . .
F12 F10A C10 68(2) . .
F10 F11A C10 82(3) . .
F10 F11A F11 128(4) . .
C10 F11A F11 52.6(10) . .
F11 F12A C10 80(2) . .
F11 F12A F12 121(3) . .
C10 F12A F12 50.9(8) . .
C9 O4 Cu2 124.7(3) . .
N1 O01 Cu1 124.2(2) . .
O01 N1 C07 125.1(3) . .
O01 N1 C01 121.7(3) . .
C07 N1 C01 111.8(3) . .
N1 C01 C03 106.7(3) . .
N1 C01 C02 110.1(3) . .
C03 C01 C02 110.7(4) . .
N1 C01 C04 100.0(3) . .
C03 C01 C04 113.2(4) . .
C02 C01 C04 115.2(3) . .
N2 C04 C06 109.7(3) . .
N2 C04 C05 105.9(3) . .
C06 C04 C05 111.0(4) . .
N2 C04 C01 100.2(3) . .
C06 C04 C01 115.1(4) . .
C05 C04 C01 114.0(4) . .
O02 N2 C07 125.7(3) . .
O02 N2 C04 122.0(3) . .
C07 N2 C04 111.8(3) . .
N1 C07 N2 108.5(3) . .
N1 C07 C08 126.4(3) . .
N2 C07 C08 125.1(3) . .
C010 C08 C09 103.3(3) . .
C010 C08 C07 127.2(3) . .
C09 C08 C07 129.4(3) . .
N3 C09 C08 112.9(3) . .
C010 N4 N3 111.5(3) . .
C010 N4 C041 127.1(4) . .
N3 N4 C041 121.4(3) . .
C09 N3 N4 104.6(3) . .
C09 N3 Cu2 122.7(2) . .
N4 N3 Cu2 132.7(2) . .
C042 C041 N4 114.3(5) . .
C041 C042 C043 106.1(7) . .
C044 C043 C042 102(2) . .
N4 C010 C08 107.6(3) . .
C2S C1S C3S 34.2(15) . .
C3S C2S C1S 106(3) . .
C4S C3S C2S 141(5) . .
C4S C3S C1S 174(4) . .
C2S C3S C1S 39(2) . .
C3S C4S C4S 172(7) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.955(2) .
Cu1 O1 1.955(2) 2_666
Cu1 O2 1.967(2) .
Cu1 O2 1.967(2) 2_666
Cu1 O01 2.336(2) 2_666
Cu1 O01 2.336(3) .
O1 C2 1.239(4) .
C1 F3 1.262(5) .
C1 F2 1.281(5) .
C1 F1 1.315(6) .
C1 C2 1.523(5) .
C2 C3 1.385(5) .
C3 C4 1.381(5) .
C4 O2 1.247(4) .
C4 C5 1.543(5) .
C5 F5A 1.175(12) .
C5 F4A 1.218(14) .
C5 F4 1.254(11) .
C5 F6 1.276(14) .
C5 F6A 1.371(13) .
C5 F5 1.422(14) .
F4 F6A 0.978(19) .
F4 F5A 1.32(2) .
F5 F5A 0.89(2) .
F5 F4A 1.74(2) .
F6 F6A 1.76(2) .
Cu2 O4 1.929(2) .
Cu2 O4 1.929(2) 2_777
Cu2 O3 1.963(2) 2_777
Cu2 O3 1.963(2) .
Cu2 N3 2.529(3) .
Cu2 N3 2.529(3) 2_777
O3 C7 1.245(4) .
C6 F8 1.265(13) .
C6 F9 1.27(2) .
C6 F8A 1.272(18) .
C6 F7 1.31(2) .
C6 F7A 1.30(2) .
C6 F9A 1.357(18) .
C6 C7 1.537(6) .
F8 F9A 0.53(3) .
F8 F8A 1.76(3) .
C7 C8 1.381(6) .
C8 C9 1.362(6) .
C9 O4 1.246(4) .
C9 C10 1.541(6) .
C10 F11A 1.234(17) .
C10 F12A 1.253(14) .
C10 F12 1.249(12) .
C10 F10 1.30(2) .
C10 F11 1.337(15) .
C10 F10A 1.337(18) .
F10 F11A 0.62(3) .
F11 F12A 0.72(3) .
F11 F11A 1.66(3) .
F12 F10A 0.62(3) .
F12 F12A 1.58(3) .
O01 N1 1.295(3) .
N1 C07 1.332(4) .
N1 C01 1.498(4) .
C01 C03 1.517(6) .
C01 C02 1.525(5) .
C01 C04 1.555(5) .
C04 N2 1.499(4) .
C04 C06 1.509(6) .
C04 C05 1.520(6) .
N2 O02 1.260(3) .
N2 C07 1.354(4) .
C07 C08 1.437(5) .
C08 C010 1.378(5) .
C08 C09 1.391(5) .
C09 N3 1.308(4) .
N4 C010 1.334(4) .
N4 N3 1.353(4) .
N4 C041 1.462(6) .
C041 C042 1.445(9) .
C042 C043 1.688(15) .
C043 C044 0.91(3) .
C1S C2S 1.31(3) .
C1S C3S 1.99(5) .
C2S C3S 1.16(5) .
C3S C4S 1.00(6) .
C4S C4S 1.55(7) 2_676
