#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:18:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178777 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/31/4103160.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_4103160
loop_
_publ_author_name
'Matvey V. Fedin'
'Sergey L. Veber'
'Ksenia Yu. Maryunina'
'Galina V. Romanenko'
'Elizaveta A. Suturina'
'Nina P. Gritsan'
'Renad Z. Sagdeev'
'Victor I. Ovcharenko'
'Elena G. Bagryanskaya'
_publ_section_title
;
 Intercluster Exchange Pathways in Polymer-Chain Molecular Magnets
 Cu(hfac)2LR Unveiled by Electron Paramagnetic Resonance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13886
_journal_page_last               13891
_journal_paper_doi               10.1021/ja105862w
_journal_volume                  132
_journal_year                    2010
_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                99.515(2)
_cell_angle_beta                 95.225(2)
_cell_angle_gamma                114.016(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8114(17)
_cell_length_b                   13.260(2)
_cell_length_c                   13.415(2)
_cell_measurement_reflns_used    7497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.57
_cell_volume                     1705.5(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0365
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13202
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+2.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                4501
_reflns_number_total             4915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105862w_si_003.cif
_cod_data_source_block           594ds
_cod_original_cell_volume        1705.6(5)
_cod_database_code               4103160
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 0.01600(14) Uani 1 2 d S
O1 O 0.35856(19) 0.46902(16) 0.37821(15) 0.0252(5) Uani 1 1 d .
C1 C 0.2001(3) 0.4858(3) 0.2611(2) 0.0276(7) Uani 1 1 d .
F1 F 0.2917(2) 0.53934(19) 0.20578(15) 0.0552(6) Uani 1 1 d .
F2 F 0.1018(2) 0.52071(19) 0.25188(14) 0.0501(6) Uani 1 1 d .
F3 F 0.147(2) 0.366(2) 0.214(2) 0.035(2) Uani 0.50 1 d P
F3A F 0.145(3) 0.389(2) 0.217(2) 0.052(6) Uani 0.50 1 d P
C2 C 0.2694(3) 0.5065(2) 0.3713(2) 0.0228(6) Uani 1 1 d .
C3 C 0.2291(3) 0.5637(2) 0.4481(2) 0.0262(7) Uani 1 1 d .
H3A H 0.1591 0.5865 0.4297 0.031 Uiso 1 1 calc R
C4 C 0.2876(3) 0.5889(2) 0.5515(2) 0.0251(7) Uani 1 1 d .
C5 C 0.2417(4) 0.6595(3) 0.6282(3) 0.0397(8) Uani 1 1 d .
F4 F 0.1566(10) 0.6894(10) 0.5940(10) 0.068(3) Uani 0.50 1 d P
F5 F 0.3613(10) 0.7579(9) 0.6679(9) 0.055(2) Uani 0.50 1 d P
F6 F 0.215(2) 0.612(2) 0.7040(18) 0.060(5) Uani 0.50 1 d P
F4A F 0.228(2) 0.631(2) 0.7207(18) 0.046(4) Uani 0.50 1 d P
F5A F 0.3084(11) 0.7661(9) 0.6427(9) 0.090(5) Uani 0.50 1 d P
F6A F 0.1020(11) 0.6391(10) 0.5940(11) 0.070(3) Uani 0.50 1 d P
O2 O 0.3752(2) 0.56198(16) 0.59080(15) 0.0282(5) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 1.0000 0.01889(15) Uani 1 2 d S
O3 O 1.03205(19) 1.14315(15) 0.95818(14) 0.0215(4) Uani 1 1 d .
C6 C 1.0332(4) 1.3198(3) 0.9588(3) 0.0321(8) Uani 1 1 d .
F7 F 1.1679(19) 1.3609(13) 0.9522(13) 0.065(5) Uani 0.50 1 d P
F8 F 1.0067(12) 1.4005(13) 1.0202(13) 0.032(2) Uani 0.50 1 d P
F9 F 0.978(2) 1.3072(19) 0.8625(14) 0.075(7) Uani 0.50 1 d P
F7A F 0.988(2) 1.3057(17) 0.8613(14) 0.053(5) Uani 0.50 1 d P
F8A F 1.1670(16) 1.3668(12) 0.9829(12) 0.047(3) Uani 0.50 1 d P
F9A F 0.9975(18) 1.3900(16) 1.0042(15) 0.071(5) Uani 0.50 1 d P
C7 C 0.9768(3) 1.2058(2) 0.9908(2) 0.0220(6) Uani 1 1 d .
C8 C 0.8708(3) 1.1826(2) 1.0476(2) 0.0234(6) Uani 1 1 d .
H8A H 0.8394 1.2389 1.0682 0.028 Uiso 1 1 calc R
C9 C 0.8102(3) 1.0794(2) 1.0748(2) 0.0198(6) Uani 1 1 d .
C10 C 0.6866(3) 1.0545(3) 1.1292(2) 0.0261(7) Uani 1 1 d .
F10 F 0.722(4) 1.054(4) 1.232(3) 0.042(8) Uani 0.50 1 d P
F11 F 0.589(3) 0.953(3) 1.089(3) 0.034(4) Uani 0.50 1 d P
F12 F 0.630(5) 1.129(3) 1.135(2) 0.030(3) Uani 0.50 1 d P
F10A F 0.653(5) 1.140(3) 1.136(2) 0.042(7) Uani 0.50 1 d P
F11A F 0.712(3) 1.037(4) 1.217(3) 0.029(3) Uani 0.50 1 d P
F12A F 0.575(4) 0.962(4) 1.071(3) 0.035(4) Uani 0.50 1 d P
O4 O 0.84352(18) 0.99808(15) 1.06071(14) 0.0202(4) Uani 1 1 d .
O01 O 0.58300(18) 0.66379(16) 0.48594(14) 0.0223(4) Uani 1 1 d .
N1 N 0.7110(2) 0.71780(19) 0.47520(17) 0.0203(5) Uani 1 1 d .
C01 C 0.7483(3) 0.7380(2) 0.3726(2) 0.0217(6) Uani 1 1 d .
C02 C 0.6750(3) 0.6319(2) 0.2886(2) 0.0259(7) Uani 1 1 d .
H02A H 0.5761 0.6112 0.2776 0.039 Uiso 1 1 calc R
H02B H 0.6913 0.5700 0.3088 0.039 Uiso 1 1 calc R
H02C H 0.7101 0.6456 0.2250 0.039 Uiso 1 1 calc R
C03 C 0.7044(3) 0.8298(3) 0.3516(2) 0.0277(7) Uani 1 1 d .
H03A H 0.6038 0.7977 0.3359 0.042 Uiso 1 1 calc R
H03B H 0.7429 0.8581 0.2931 0.042 Uiso 1 1 calc R
H03C H 0.7385 0.8922 0.4124 0.042 Uiso 1 1 calc R
C04 C 0.9067(3) 0.7807(2) 0.3987(2) 0.0218(6) Uani 1 1 d .
C05 C 0.9538(3) 0.6857(2) 0.3865(2) 0.0246(6) Uani 1 1 d .
H05A H 1.0543 0.7185 0.4039 0.037 Uiso 1 1 calc R
H05B H 0.9239 0.6421 0.3152 0.037 Uiso 1 1 calc R
H05C H 0.9132 0.6356 0.4324 0.037 Uiso 1 1 calc R
C06 C 0.9888(3) 0.8729(2) 0.3467(2) 0.0278(7) Uani 1 1 d .
H06A H 1.0871 0.8947 0.3673 0.042 Uiso 1 1 calc R
H06B H 0.9697 0.9388 0.3669 0.042 Uiso 1 1 calc R
H06C H 0.9628 0.8449 0.2720 0.042 Uiso 1 1 calc R
N2 N 0.9305(2) 0.82761(19) 0.51219(17) 0.0206(5) Uani 1 1 d .
O02 O 1.05017(19) 0.89202(16) 0.56366(15) 0.0262(5) Uani 1 1 d .
C07 C 0.8141(3) 0.7830(2) 0.5524(2) 0.0191(6) Uani 1 1 d .
C08 C 0.8054(3) 0.8067(2) 0.6592(2) 0.0187(6) Uani 1 1 d .
C09 C 0.9103(3) 0.8754(2) 0.7437(2) 0.0198(6) Uani 1 1 d .
H09A H 1.0043 0.9153 0.7388 0.024 Uiso 1 1 calc R
N4 N 0.7239(2) 0.80892(18) 0.80294(17) 0.0198(5) Uani 1 1 d .
N3 N 0.8617(2) 0.87736(18) 0.83055(17) 0.0202(5) Uani 1 1 d .
C041 C 0.6353(3) 0.7870(2) 0.8808(2) 0.0248(6) Uani 1 1 d .
H04A H 0.5781 0.8290 0.8767 0.030 Uiso 1 1 calc R
H04B H 0.6937 0.8161 0.9497 0.030 Uiso 1 1 calc R
C042 C 0.5439(5) 0.6651(3) 0.8687(3) 0.0607(12) Uani 1 1 d .
H04C H 0.6003 0.6241 0.8817 0.073 Uiso 1 1 calc R
H04D H 0.4929 0.6333 0.7973 0.073 Uiso 1 1 calc R
C043 C 0.4340(6) 0.6466(4) 0.9488(4) 0.0876(18) Uani 1 1 d .
H04E H 0.3943 0.7022 0.9514 0.105 Uiso 1 1 calc R
H04F H 0.3587 0.5690 0.9299 0.105 Uiso 1 1 calc R
C044 C 0.5167(5) 0.6645(4) 1.0405(5) 0.0852(16) Uani 1 1 d .
H04G H 0.4617 0.6550 1.0953 0.128 Uiso 1 1 calc R
H04H H 0.5908 0.7414 1.0565 0.128 Uiso 1 1 calc R
H04I H 0.5565 0.6096 1.0348 0.128 Uiso 1 1 calc R
C010 C 0.6874(3) 0.7665(2) 0.7023(2) 0.0204(6) Uani 1 1 d .
H01A H 0.5970 0.7176 0.6664 0.025 Uiso 1 1 calc R
C1S C 0.6657(3) 1.0457(3) 0.7759(3) 0.0395(8) Uani 1 1 d .
H1SA H 0.6738 1.0622 0.8507 0.059 Uiso 1 1 calc R
H1SB H 0.7521 1.0471 0.7578 0.059 Uiso 1 1 calc R
H1SC H 0.5905 0.9707 0.7464 0.059 Uiso 1 1 calc R
C2S C 0.6360(4) 1.1346(3) 0.7335(3) 0.0422(8) Uani 1 1 d .
H2SA H 0.7113 1.2102 0.7653 0.051 Uiso 1 1 calc R
H2SB H 0.5499 1.1338 0.7539 0.051 Uiso 1 1 calc R
C3S C 0.6216(3) 1.1177(3) 0.6174(3) 0.0382(8) Uani 1 1 d .
H3SA H 0.6021 1.1788 0.5968 0.046 Uiso 1 1 calc R
H3SB H 0.7107 1.1257 0.5979 0.046 Uiso 1 1 calc R
C4S C 0.5105(3) 1.0048(3) 0.5574(3) 0.0359(8) Uani 1 1 d .
H4SA H 0.5347 0.9437 0.5722 0.043 Uiso 1 1 calc R
H4SB H 0.4227 0.9931 0.5814 0.043 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 180.0 . 2_666
O1 Cu1 O01 93.20(7) . 2_666
O1 Cu1 O01 86.80(7) 2_666 2_666
O1 Cu1 O01 86.80(7) . .
O1 Cu1 O01 93.20(7) 2_666 .
O01 Cu1 O01 180.0 2_666 .
O1 Cu1 O2 86.15(8) . .
O1 Cu1 O2 93.85(8) 2_666 .
O01 Cu1 O2 99.02(7) 2_666 .
O01 Cu1 O2 80.98(7) . .
O1 Cu1 O2 93.85(8) . 2_666
O1 Cu1 O2 86.15(8) 2_666 2_666
O01 Cu1 O2 80.98(7) 2_666 2_666
O01 Cu1 O2 99.02(7) . 2_666
O2 Cu1 O2 180.0 . 2_666
C2 O1 Cu1 127.96(18) . .
F3A C1 F1 106.5(15) . .
F3A C1 F2 103.8(13) . .
F1 C1 F2 106.5(3) . .
F3A C1 F3 7(2) . .
F1 C1 F3 105.7(10) . .
F2 C1 F3 110.6(9) . .
F3A C1 C2 114.6(14) . .
F1 C1 C2 110.5(2) . .
F2 C1 C2 114.3(3) . .
F3 C1 C2 108.9(10) . .
O1 C2 C3 129.3(3) . .
O1 C2 C1 113.0(2) . .
C3 C2 C1 117.7(3) . .
O1 C2 Cu1 32.38(12) . .
C3 C2 Cu1 97.40(18) . .
C1 C2 Cu1 144.3(2) . .
C2 C3 C4 122.4(3) . .
O2 C4 C3 128.3(3) . .
O2 C4 C5 114.2(3) . .
C3 C4 C5 117.5(3) . .
O2 C4 Cu1 37.26(14) . .
C3 C4 Cu1 91.97(19) . .
C5 C4 Cu1 148.9(2) . .
F4 C5 F5A 76.5(7) . .
F4 C5 F6 116.2(11) . .
F5A C5 F6 121.0(14) . .
F4 C5 F4A 115.4(9) . .
F5A C5 F4A 108.8(13) . .
F6 C5 F4A 12(2) . .
F4 C5 F5 106.2(7) . .
F5A C5 F5 29.8(6) . .
F6 C5 F5 104.4(13) . .
F4A C5 F5 93.5(12) . .
F4 C5 F6A 28.5(8) . .
F5A C5 F6A 103.9(8) . .
F6 C5 F6A 95.0(11) . .
F4A C5 F6A 98.9(9) . .
F5 C5 F6A 132.7(6) . .
F4 C5 C4 117.2(7) . .
F5A C5 C4 115.9(6) . .
F6 C5 C4 107.8(11) . .
F4A C5 C4 116.4(9) . .
F5 C5 C4 103.6(5) . .
F6A C5 C4 110.9(6) . .
F6A F4 C5 93(3) . .
F6A F4 F5A 143(3) . .
C5 F4 F5A 53.1(6) . .
F5A F5 C5 65.4(16) . .
F5 F5A C5 84.8(18) . .
F5 F5A F4 135(2) . .
C5 F5A F4 50.4(7) . .
F4 F6A C5 58.1(19) . .
C4 O2 Cu1 122.73(19) . .
O4 Cu2 O4 179.999(1) 2_777 .
O4 Cu2 O3 92.27(8) 2_777 2_777
O4 Cu2 O3 87.73(8) . 2_777
O4 Cu2 O3 87.73(8) 2_777 .
O4 Cu2 O3 92.27(8) . .
O3 Cu2 O3 180.00(10) 2_777 .
O4 Cu2 N3 84.71(8) 2_777 .
O4 Cu2 N3 95.29(8) . .
O3 Cu2 N3 85.49(7) 2_777 .
O3 Cu2 N3 94.51(7) . .
O4 Cu2 N3 95.29(8) 2_777 2_777
O4 Cu2 N3 84.71(8) . 2_777
O3 Cu2 N3 94.51(7) 2_777 2_777
O3 Cu2 N3 85.49(7) . 2_777
N3 Cu2 N3 180.000(1) . 2_777
C7 O3 Cu2 123.51(18) . .
F9A C6 F8A 104.8(11) . .
F9A C6 F7A 105.3(11) . .
F8A C6 F7A 113.4(12) . .
F9A C6 F9 100.9(12) . .
F8A C6 F9 117.7(13) . .
F7A C6 F9 5.3(17) . .
F9A C6 F7 114.8(11) . .
F8A C6 F7 17.6(13) . .
F7A C6 F7 96.2(12) . .
F9 C6 F7 100.7(13) . .
F9A C6 F8 7.6(12) . .
F8A C6 F8 99.0(9) . .
F7A C6 F8 112.5(9) . .
F9 C6 F8 108.1(11) . .
F7 C6 F8 110.4(9) . .
F9A C6 C7 114.3(9) . .
F8A C6 C7 108.8(8) . .
F7A C6 C7 110.2(10) . .
F9 C6 C7 110.3(11) . .
F7 C6 C7 114.0(7) . .
F8 C6 C7 112.6(7) . .
O3 C7 C8 128.3(3) . .
O3 C7 C6 113.5(3) . .
C8 C7 C6 118.2(3) . .
O3 C7 Cu2 35.08(12) . .
C8 C7 Cu2 93.62(17) . .
C6 C7 Cu2 148.0(2) . .
C9 C8 C7 121.3(3) . .
C9 C8 Cu2 60.55(15) . .
C7 C8 Cu2 61.14(15) . .
O4 C9 C8 128.4(3) . .
O4 C9 C10 112.3(2) . .
C8 C9 C10 119.3(2) . .
O4 C9 Cu2 34.03(12) . .
C8 C9 Cu2 94.42(18) . .
C10 C9 Cu2 146.25(19) . .
F11A C10 F11 97(2) . .
F11A C10 F10A 111(2) . .
F11 C10 F10A 117(3) . .
F11A C10 F12 110(2) . .
F11 C10 F12 108(2) . .
F10A C10 F12 10(4) . .
F11A C10 F12A 110(2) . .
F11 C10 F12A 14(2) . .
F10A C10 F12A 106(2) . .
F12 C10 F12A 98(2) . .
F11A C10 F10 9(4) . .
F11 C10 F10 105(2) . .
F10A C10 F10 103(2) . .
F12 C10 F10 104(2) . .
F12A C10 F10 117(2) . .
F11A C10 C9 111.0(13) . .
F11 C10 C9 111.0(18) . .
F10A C10 C9 109(2) . .
F12 C10 C9 117.1(19) . .
F12A C10 C9 109.9(19) . .
F10 C10 C9 110.8(14) . .
C9 O4 Cu2 124.60(18) . .
N1 O01 Cu1 122.98(16) . .
O01 N1 C07 124.4(2) . .
O01 N1 C01 121.5(2) . .
C07 N1 C01 112.1(2) . .
O01 N1 Cu1 35.23(11) . .
C07 N1 Cu1 119.76(17) . .
C01 N1 Cu1 122.61(16) . .
N1 C01 C02 111.8(2) . .
N1 C01 C03 105.4(2) . .
C02 C01 C03 110.4(2) . .
N1 C01 C04 99.8(2) . .
C02 C01 C04 115.2(2) . .
C03 C01 C04 113.4(2) . .
N2 C04 C06 109.8(2) . .
N2 C04 C05 106.0(2) . .
C06 C04 C05 111.2(2) . .
N2 C04 C01 100.1(2) . .
C06 C04 C01 114.9(2) . .
C05 C04 C01 113.8(2) . .
O02 N2 C07 125.5(2) . .
O02 N2 C04 122.1(2) . .
C07 N2 C04 112.0(2) . .
N1 C07 N2 107.9(2) . .
N1 C07 C08 126.8(2) . .
N2 C07 C08 125.2(2) . .
C010 C08 C09 104.0(2) . .
C010 C08 C07 126.7(2) . .
C09 C08 C07 129.3(2) . .
N3 C09 C08 111.6(2) . .
C010 N4 N3 111.9(2) . .
C010 N4 C041 127.4(2) . .
N3 N4 C041 120.7(2) . .
C09 N3 N4 105.0(2) . .
C09 N3 Cu2 124.42(18) . .
N4 N3 Cu2 130.33(16) . .
N4 C041 C042 113.0(2) . .
C041 C042 C043 111.0(3) . .
C044 C043 C042 101.6(5) . .
N4 C010 C08 107.6(2) . .
C1S C2S C3S 114.1(3) . .
C4S C3S C2S 115.1(3) . .
C4S C4S C3S 113.7(3) 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 1.9971(19) .
Cu1 O1 1.9971(19) 2_666
Cu1 O01 2.034(2) 2_666
Cu1 O01 2.034(2) .
Cu1 O2 2.203(2) .
Cu1 O2 2.203(2) 2_666
O1 C2 1.254(3) .
C1 F3A 1.19(3) .
C1 F1 1.331(4) .
C1 F2 1.324(4) .
C1 F3 1.45(2) .
C1 C2 1.523(4) .
C2 C3 1.385(4) .
C3 C4 1.397(4) .
C4 O2 1.244(4) .
C4 C5 1.527(5) .
C5 F4 1.223(13) .
C5 F5A 1.269(11) .
C5 F6 1.280(18) .
C5 F4A 1.357(19) .
C5 F5 1.389(12) .
C5 F6A 1.438(13) .
F4 F6A 0.687(15) .
F4 F5A 1.543(15) .
F5 F5A 0.693(12) .
Cu2 O4 1.9362(18) 2_777
Cu2 O4 1.9362(18) .
Cu2 O3 1.9723(19) 2_777
Cu2 O3 1.9723(19) .
Cu2 N3 2.495(2) .
Cu2 N3 2.495(2) 2_777
O3 C7 1.253(3) .
C6 F9A 1.238(19) .
C6 F8A 1.303(16) .
C6 F7A 1.307(19) .
C6 F9 1.326(19) .
C6 F7 1.349(18) .
C6 F8 1.381(17) .
C6 C7 1.534(4) .
C7 C8 1.393(4) .
C8 C9 1.384(4) .
C9 O4 1.261(3) .
C9 C10 1.526(4) .
C10 F11A 1.27(4) .
C10 F11 1.31(4) .
C10 F10A 1.32(4) .
C10 F12 1.35(3) .
C10 F12A 1.37(4) .
C10 F10 1.40(4) .
O01 N1 1.309(3) .
N1 C07 1.331(3) .
N1 C01 1.505(4) .
C01 C02 1.511(4) .
C01 C03 1.532(4) .
C01 C04 1.552(4) .
C04 N2 1.502(4) .
C04 C06 1.510(4) .
C04 C05 1.530(4) .
N2 O02 1.274(3) .
N2 C07 1.359(4) .
C07 C08 1.435(4) .
C08 C010 1.389(4) .
C08 C09 1.409(4) .
C09 N3 1.322(4) .
N4 C010 1.329(3) .
N4 N3 1.367(3) .
N4 C041 1.466(4) .
C041 C042 1.483(5) .
C042 C043 1.646(7) .
C043 C044 1.379(7) .
C1S C2S 1.520(5) .
C2S C3S 1.521(5) .
C3S C4S 1.514(5) .
C4S C4S 1.513(7) 2_676
