#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:17:09 +0100 (vie 25 de mar de 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051690.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_7051690
loop_
_publ_author_name
'Giraud, Marion'
'Léaustic, Anne'
'Guillot, Régis'
'Yu, Pei'
'Dorlet, Pierre'
'Métivier, Rémi'
'Nakatani, Keitaro'
_publ_section_title
;
 Photo-controlled release and uptake of Cu(hfac)2 in solution for a
 binuclear copper complex with a photochromic dithiazolylethene
 bridging ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1380
_journal_paper_doi               10.1039/b901201j
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C43 H18 Cu2 F30 N4 O8 S2'
_chemical_formula_sum            'C43 H18 Cu2 F30 N4 O8 S2'
_chemical_formula_weight         1479.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.
_cell_angle_beta                 106.609(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.699(5)
_cell_length_b                   17.418(5)
_cell_length_c                   17.916(5)
_cell_measurement_reflns_used    8777
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.34
_cell_volume                     5293(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86102
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.61
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 APEX II Bruker'
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12883
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1038P)²+16.9688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                11090
_reflns_number_total             12886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901201j.txt
_cod_data_source_block           (hfac)2Cu-1c-Cu(hfac)2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1A C 0.6966(3) 0.3057(3) 0.6887(3) 0.0242(10) Uani 0.6912(10) 1 d P A 1
C2A C 0.7467(3) 0.3740(3) 0.7226(3) 0.0234(10) Uani 0.6912(10) 1 d P A 1
C3A C 0.7352(5) 0.2524(4) 0.6394(4) 0.0308(12) Uani 0.6912(10) 1 d P A 1
H3A1 H 0.7394 0.2797 0.5942 0.046 Uiso 0.6912(10) 1 calc PR A 1
H3A2 H 0.7032 0.2075 0.6235 0.046 Uiso 0.6912(10) 1 calc PR A 1
H3A3 H 0.7869 0.2373 0.6703 0.046 Uiso 0.6912(10) 1 calc PR A 1
S1A S 0.5995(4) 0.3261(4) 0.6248(4) 0.0204(8) Uani 0.6912(10) 1 d P A 1
S2A S 0.7870(4) 0.4287(3) 0.6572(4) 0.0190(7) Uani 0.6912(10) 1 d P A 1
C43A C 0.7033(4) 0.4317(3) 0.7623(4) 0.0270(11) Uani 0.6912(10) 1 d P A 1
H43A H 0.6595 0.4538 0.7238 0.041 Uiso 0.6912(10) 1 calc PR A 1
H43B H 0.7392 0.4716 0.7872 0.041 Uiso 0.6912(10) 1 calc PR A 1
H43C H 0.6846 0.4053 0.8006 0.041 Uiso 0.6912(10) 1 calc PR A 1
C1B C 0.6839(6) 0.3403(5) 0.7161(6) 0.0140(17) Uani 0.3088(10) 1 d P A 2
C2B C 0.7613(6) 0.3401(6) 0.7021(6) 0.0133(17) Uani 0.3088(10) 1 d P A 2
C3B C 0.7720(8) 0.2674(8) 0.6482(7) 0.022(2) Uani 0.3088(10) 1 d P A 2
H3B1 H 0.7613 0.2205 0.6714 0.033 Uiso 0.3088(10) 1 calc PR A 2
H3B2 H 0.8250 0.2665 0.6445 0.033 Uiso 0.3088(10) 1 calc PR A 2
H3B3 H 0.7358 0.2726 0.5971 0.033 Uiso 0.3088(10) 1 calc PR A 2
S2B S 0.7930(11) 0.4148(8) 0.6486(11) 0.0212(17) Uani 0.3088(10) 1 d P A 2
S1B S 0.5935(9) 0.3354(9) 0.6372(9) 0.0137(13) Uani 0.3088(10) 1 d P A 2
C43B C 0.6710(7) 0.4122(6) 0.7632(7) 0.019(2) Uani 0.3088(10) 1 d P A 2
H43D H 0.7074 0.4107 0.8145 0.029 Uiso 0.3088(10) 1 calc PR A 2
H43E H 0.6180 0.4121 0.7671 0.029 Uiso 0.3088(10) 1 calc PR A 2
H43F H 0.6797 0.4580 0.7371 0.029 Uiso 0.3088(10) 1 calc PR A 2
C4 C 0.6791(2) 0.2591(2) 0.7559(2) 0.0295(8) Uani 1 1 d . . .
C5 C 0.56207(19) 0.2519(2) 0.6715(2) 0.0229(7) Uani 1 1 d . . .
C6 C 0.48231(19) 0.2220(2) 0.6332(2) 0.0228(6) Uani 1 1 d . A .
C7 C 0.4259(2) 0.2662(2) 0.5817(2) 0.0286(7) Uani 1 1 d . . .
H7 H 0.4376 0.3158 0.5692 0.034 Uiso 1 1 calc R A .
C8 C 0.3515(2) 0.2349(2) 0.5490(3) 0.0334(8) Uani 1 1 d . A .
H8 H 0.3126 0.2632 0.5139 0.040 Uiso 1 1 calc R . .
C9 C 0.3361(2) 0.1617(2) 0.5691(3) 0.0368(9) Uani 1 1 d . . .
H9 H 0.2865 0.1400 0.5486 0.044 Uiso 1 1 calc R A .
C10 C 0.3958(2) 0.1206(2) 0.6203(3) 0.0345(9) Uani 1 1 d . A .
H10 H 0.3853 0.0709 0.6334 0.041 Uiso 1 1 calc R . .
C11 C 0.73820(19) 0.24913(18) 0.8214(2) 0.0194(6) Uani 1 1 d . A .
C12 C 0.7441(2) 0.1963(2) 0.8886(2) 0.0260(7) Uani 1 1 d . . .
C13 C 0.8160(2) 0.2275(2) 0.9518(2) 0.0318(8) Uani 1 1 d . A .
C14 C 0.8707(2) 0.25879(19) 0.9049(2) 0.0231(7) Uani 1 1 d . . .
C15 C 0.81320(18) 0.28833(18) 0.8328(2) 0.0194(6) Uani 1 1 d . A .
C16 C 0.8237(2) 0.3404(2) 0.7815(2) 0.0292(8) Uani 1 1 d . . .
C17 C 0.8838(2) 0.4168(2) 0.7185(2) 0.0248(7) Uani 1 1 d . . .
C18 C 0.9505(2) 0.4543(2) 0.6994(2) 0.0268(7) Uani 1 1 d . A .
C19 C 0.9389(2) 0.5101(3) 0.6420(3) 0.0385(10) Uani 1 1 d . . .
H19 H 0.8882 0.5252 0.6143 0.046 Uiso 1 1 calc R A .
C20 C 1.0042(3) 0.5429(3) 0.6267(3) 0.0461(12) Uani 1 1 d . A .
H20 H 0.9981 0.5801 0.5882 0.055 Uiso 1 1 calc R . .
C21 C 1.0784(3) 0.5193(3) 0.6695(3) 0.0438(11) Uani 1 1 d . . .
H21 H 1.1230 0.5410 0.6605 0.053 Uiso 1 1 calc R A .
C22 C 1.0857(2) 0.4633(2) 0.7258(3) 0.0344(9) Uani 1 1 d . A .
H22 H 1.1359 0.4474 0.7540 0.041 Uiso 1 1 calc R . .
C23 C 0.4894(3) -0.1517(3) 0.6234(4) 0.0535(14) Uani 1 1 d . . .
C24 C 0.5243(3) -0.0698(2) 0.6373(3) 0.0405(10) Uani 1 1 d . A .
C25 C 0.5907(3) -0.0549(3) 0.6104(3) 0.0442(11) Uani 1 1 d . . .
H25 H 0.6105 -0.0944 0.5865 0.053 Uiso 1 1 calc R . .
C26 C 0.6274(3) 0.0159(3) 0.6183(3) 0.0395(10) Uani 1 1 d . A .
C27 C 0.6985(3) 0.0241(3) 0.5853(4) 0.0529(14) Uani 1 1 d . . .
C28 C 0.7087(3) -0.0407(3) 0.9081(4) 0.0519(13) Uani 1 1 d . . .
C29 C 0.6369(2) 0.0085(2) 0.8627(3) 0.0365(10) Uani 1 1 d . A .
C30 C 0.5852(2) 0.0295(2) 0.9042(3) 0.0364(9) Uani 1 1 d . . .
H30 H 0.5958 0.0160 0.9565 0.044 Uiso 1 1 calc R . .
C31 C 0.5174(2) 0.0706(2) 0.8679(2) 0.0275(7) Uani 1 1 d . A .
C32 C 0.4599(2) 0.0893(2) 0.9151(2) 0.0300(8) Uani 1 1 d . . .
C33 C 1.25675(16) 0.2169(2) 0.8170(2) 0.139(6) Uani 1 1 d . . .
C34 C 1.1729(3) 0.2537(3) 0.7885(3) 0.0474(12) Uani 1 1 d . A .
C35 C 1.1168(3) 0.2001(3) 0.7480(3) 0.0462(12) Uani 1 1 d . . .
H35 H 1.1346 0.1535 0.7340 0.055 Uiso 1 1 calc R . .
C36 C 1.0374(3) 0.2132(2) 0.7281(2) 0.0351(9) Uani 1 1 d . A .
C37 C 0.9819(4) 0.1551(3) 0.6746(3) 0.0484(12) Uani 1 1 d . . .
C38 C 1.1129(2) 0.2054(2) 1.0231(3) 0.0351(9) Uani 1 1 d . . .
C39 C 1.0958(2) 0.2797(2) 0.9746(2) 0.0289(8) Uani 1 1 d . A .
C40 C 1.1167(2) 0.3492(2) 1.0131(3) 0.0294(8) Uani 1 1 d . . .
H40 H 1.1403 0.3497 1.0666 0.035 Uiso 1 1 calc R . .
C41 C 1.1026(2) 0.4181(2) 0.9722(2) 0.0267(7) Uani 1 1 d . A .
C42 C 1.1268(2) 0.4925(2) 1.0206(3) 0.0330(8) Uani 1 1 d . . .
N1 N 0.60673(16) 0.22201(18) 0.7342(2) 0.0271(6) Uani 1 1 d . A .
N2 N 0.46747(18) 0.14934(18) 0.6514(2) 0.0273(6) Uani 1 1 d . . .
N3 N 0.89395(17) 0.37493(19) 0.78030(19) 0.0275(6) Uani 1 1 d . A .
N4 N 1.02273(17) 0.43093(18) 0.7412(2) 0.0259(6) Uani 1 1 d . . .
O1 O 0.49113(18) -0.02608(17) 0.6717(2) 0.0421(8) Uani 1 1 d . . .
O2 O 0.61137(17) 0.07749(17) 0.6469(2) 0.0368(7) Uani 1 1 d . . .
O3 O 0.63435(16) 0.02398(16) 0.7937(2) 0.0368(7) Uani 1 1 d . . .
O4 O 0.49390(15) 0.09481(17) 0.79925(18) 0.0323(6) Uani 1 1 d . . .
O5 O 1.16268(17) 0.31774(19) 0.8129(2) 0.0418(7) Uani 1 1 d . . .
O6 O 0.99998(18) 0.26911(16) 0.74444(18) 0.0334(6) Uani 1 1 d . . .
O7 O 1.06365(15) 0.26787(15) 0.90356(17) 0.0302(6) Uani 1 1 d . . .
O8 O 1.07339(15) 0.42856(15) 0.90121(17) 0.0272(5) Uani 1 1 d . . .
F1 F 0.75972(15) 0.12301(13) 0.87200(16) 0.0388(6) Uani 1 1 d . A .
F2 F 0.67976(15) 0.19399(16) 0.91425(15) 0.0375(6) Uani 1 1 d . A .
F3 F 0.85087(16) 0.17437(16) 1.00502(16) 0.0451(7) Uani 1 1 d . . .
F4 F 0.79310(15) 0.28630(15) 0.98899(14) 0.0373(5) Uani 1 1 d . . .
F5 F 0.92162(12) 0.31142(12) 0.94568(13) 0.0259(4) Uani 1 1 d . A .
F6 F 0.91359(13) 0.19937(12) 0.88976(14) 0.0320(5) Uani 1 1 d . A .
F7 F 0.5251(2) -0.19592(19) 0.6839(3) 0.0741(11) Uani 1 1 d . . .
F8 F 0.4141(2) -0.15236(19) 0.6174(3) 0.0775(13) Uani 1 1 d . . .
F9 F 0.5002(3) -0.1849(2) 0.5605(3) 0.0800(12) Uani 1 1 d . . .
F10 F 0.6843(3) 0.0707(4) 0.5280(3) 0.118(2) Uani 1 1 d . . .
F11 F 0.7592(2) 0.0536(2) 0.6396(3) 0.0777(12) Uani 1 1 d . . .
F12 F 0.7261(2) -0.0418(2) 0.5677(3) 0.0787(12) Uani 1 1 d . . .
F13 F 0.76485(18) -0.0412(2) 0.8738(2) 0.0662(10) Uani 1 1 d . . .
F14 F 0.7468(3) -0.0075(4) 0.9765(3) 0.128(3) Uani 1 1 d . . .
F15 F 0.6900(2) -0.1019(3) 0.9235(7) 0.272(7) Uani 1 1 d . . .
F16 F 0.39730(14) 0.04245(17) 0.89418(16) 0.0405(6) Uani 1 1 d . . .
F17 F 0.49128(16) 0.08014(15) 0.99165(16) 0.0402(6) Uani 1 1 d . . .
F18 F 0.43409(18) 0.16077(15) 0.90334(19) 0.0475(7) Uani 1 1 d . . .
F19 F 1.30941(18) 0.26997(19) 0.8486(2) 0.0806(13) Uani 1 1 d . . .
F21 F 1.2781(2) 0.1868(3) 0.7585(2) 0.1052(18) Uani 1 1 d . . .
F22 F 1.0172(3) 0.08846(19) 0.6693(2) 0.0817(13) Uani 1 1 d . . .
F23 F 0.9560(3) 0.1837(2) 0.60433(19) 0.0724(11) Uani 1 1 d . . .
F24 F 0.9212(3) 0.1386(2) 0.6995(2) 0.0766(12) Uani 1 1 d . . .
F25 F 1.04753(17) 0.17769(17) 1.0349(2) 0.0511(7) Uani 1 1 d . . .
F26 F 1.16548(18) 0.21563(16) 1.09235(18) 0.0521(8) Uani 1 1 d . . .
F27 F 1.14227(19) 0.15182(15) 0.98635(19) 0.0518(8) Uani 1 1 d . . .
F28 F 1.0771(3) 0.5096(2) 1.0578(4) 0.119(2) Uani 1 1 d . . .
F29 F 1.1981(2) 0.48449(19) 1.0709(2) 0.0785(13) Uani 1 1 d . . .
F30 F 1.1350(2) 0.55102(16) 0.97776(19) 0.0562(8) Uani 1 1 d . . .
Cu1 Cu 0.55126(3) 0.08442(3) 0.72253(3) 0.03049(14) Uani 1 1 d . A .
Cu2 Cu 1.03999(2) 0.34810(2) 0.82310(3) 0.02561(13) Uani 1 1 d . A .
F20 F 1.2640(3) 0.1621(3) 0.8696(3) 0.173(4) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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
C2A C1A C4 109.0(4) . . ?
C2A C1A C3A 113.2(5) . . ?
C4 C1A C3A 110.1(4) . . ?
C2A C1A S1A 116.4(4) . . ?
C4 C1A S1A 103.3(4) . . ?
C3A C1A S1A 104.4(4) . . ?
C1A C2A C43A 112.6(5) . . ?
C1A C2A C16 105.9(4) . . ?
C43A C2A C16 112.2(4) . . ?
C1A C2A S2A 116.9(5) . . ?
C43A C2A S2A 107.0(4) . . ?
C16 C2A S2A 101.7(4) . . ?
C5 S1A C1A 88.5(4) . . ?
C17 S2A C2A 91.5(4) . . ?
C2B C1B C43B 112.5(9) . . ?
C2B C1B C4 104.2(7) . . ?
C43B C1B C4 115.7(8) . . ?
C2B C1B S1B 121.9(8) . . ?
C43B C1B S1B 103.1(7) . . ?
C4 C1B S1B 99.2(8) . . ?
C1B C2B C16 107.7(8) . . ?
C1B C2B C3B 112.0(9) . . ?
C16 C2B C3B 112.2(8) . . ?
C1B C2B S2B 122.7(8) . . ?
C16 C2B S2B 103.9(8) . . ?
C3B C2B S2B 98.0(8) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C17 S2B C2B 89.7(10) . . ?
C5 S1B C1B 93.7(9) . . ?
C1B C43B H43D 109.5 . . ?
C1B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C1B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C11 C4 N1 127.7(3) . . ?
C11 C4 C1A 117.8(3) . . ?
N1 C4 C1A 113.4(3) . . ?
C11 C4 C1B 112.2(4) . . ?
N1 C4 C1B 116.7(4) . . ?
N1 C5 C6 122.1(3) . . ?
N1 C5 S1B 118.1(6) . . ?
C6 C5 S1B 119.6(6) . . ?
N1 C5 S1A 119.3(4) . . ?
C6 C5 S1A 118.4(4) . . ?
N2 C6 C7 122.0(3) . . ?
N2 C6 C5 116.4(3) . . ?
C7 C6 C5 121.6(3) . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.7(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C4 C11 C15 121.0(3) . . ?
C4 C11 C12 129.9(3) . . ?
C15 C11 C12 108.9(3) . . ?
F2 C12 F1 107.0(3) . . ?
F2 C12 C11 115.0(3) . . ?
F1 C12 C11 112.0(3) . . ?
F2 C12 C13 111.2(3) . . ?
F1 C12 C13 108.4(3) . . ?
C11 C12 C13 103.2(3) . . ?
F3 C13 F4 108.4(3) . . ?
F3 C13 C12 113.2(3) . . ?
F4 C13 C12 109.3(3) . . ?
F3 C13 C14 113.2(3) . . ?
F4 C13 C14 108.9(3) . . ?
C12 C13 C14 103.8(3) . . ?
F5 C14 F6 107.6(3) . . ?
F5 C14 C15 114.9(3) . . ?
F6 C14 C15 111.9(3) . . ?
F5 C14 C13 111.7(3) . . ?
F6 C14 C13 108.2(3) . . ?
C15 C14 C13 102.3(3) . . ?
C16 C15 C11 121.4(3) . . ?
C16 C15 C14 129.3(3) . . ?
C11 C15 C14 109.3(3) . . ?
C15 C16 N3 127.2(3) . . ?
C15 C16 C2B 115.4(4) . . ?
N3 C16 C2B 113.5(5) . . ?
C15 C16 C2A 116.5(3) . . ?
N3 C16 C2A 115.8(3) . . ?
N3 C17 C18 121.6(3) . . ?
N3 C17 S2B 118.7(7) . . ?
C18 C17 S2B 118.8(7) . . ?
N3 C17 S2A 118.2(4) . . ?
C18 C17 S2A 120.3(4) . . ?
N4 C18 C19 122.7(3) . . ?
N4 C18 C17 115.7(3) . . ?
C19 C18 C17 121.6(3) . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N4 C22 C21 122.3(4) . . ?
N4 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
F8 C23 F9 108.6(5) . . ?
F8 C23 F7 107.3(5) . . ?
F9 C23 F7 106.8(4) . . ?
F8 C23 C24 111.9(4) . . ?
F9 C23 C24 113.0(5) . . ?
F7 C23 C24 109.1(5) . . ?
O1 C24 C25 128.2(4) . . ?
O1 C24 C23 115.2(4) . . ?
C25 C24 C23 116.6(4) . . ?
C26 C25 C24 122.6(4) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O2 C26 C25 130.6(4) . . ?
O2 C26 C27 112.4(4) . . ?
C25 C26 C27 117.0(4) . . ?
F10 C27 F12 111.2(6) . . ?
F10 C27 F11 106.0(5) . . ?
F12 C27 F11 103.6(5) . . ?
F10 C27 C26 111.9(4) . . ?
F12 C27 C26 114.1(4) . . ?
F11 C27 C26 109.4(5) . . ?
F15 C28 F13 114.1(7) . . ?
F15 C28 F14 106.2(8) . . ?
F13 C28 F14 100.3(5) . . ?
F15 C28 C29 112.4(4) . . ?
F13 C28 C29 111.9(4) . . ?
F14 C28 C29 111.1(5) . . ?
O3 C29 C30 129.1(4) . . ?
O3 C29 C28 115.4(4) . . ?
C30 C29 C28 115.5(4) . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
O4 C31 C30 129.2(4) . . ?
O4 C31 C32 112.6(3) . . ?
C30 C31 C32 118.2(4) . . ?
F18 C32 F17 107.4(3) . . ?
F18 C32 F16 108.0(3) . . ?
F17 C32 F16 106.4(3) . . ?
F18 C32 C31 111.5(3) . . ?
F17 C32 C31 113.3(3) . . ?
F16 C32 C31 110.0(3) . . ?
F19 C33 F21 106.9(3) . . ?
F19 C33 F20 106.7(4) . . ?
F21 C33 F20 106.7(4) . . ?
F19 C33 C34 109.9(3) . . ?
F21 C33 C34 111.4(3) . . ?
F20 C33 C34 114.8(4) . . ?
O5 C34 C35 129.2(4) . . ?
O5 C34 C33 118.6(4) . . ?
C35 C34 C33 111.1(4) . . ?
C36 C35 C34 123.1(4) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
O6 C36 C35 129.7(4) . . ?
O6 C36 C37 111.6(4) . . ?
C35 C36 C37 118.6(4) . . ?
F24 C37 F23 108.4(5) . . ?
F24 C37 F22 106.3(5) . . ?
F23 C37 F22 107.7(5) . . ?
F24 C37 C36 111.8(4) . . ?
F23 C37 C36 109.6(4) . . ?
F22 C37 C36 112.8(5) . . ?
F25 C38 F27 107.7(4) . . ?
F25 C38 F26 108.1(4) . . ?
F27 C38 F26 106.6(3) . . ?
F25 C38 C39 110.9(3) . . ?
F27 C38 C39 110.5(4) . . ?
F26 C38 C39 112.7(3) . . ?
O7 C39 C40 128.8(4) . . ?
O7 C39 C38 113.2(3) . . ?
C40 C39 C38 118.0(4) . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
O8 C41 C40 128.7(4) . . ?
O8 C41 C42 114.7(3) . . ?
C40 C41 C42 116.6(4) . . ?
F28 C42 F30 109.3(4) . . ?
F28 C42 F29 109.3(5) . . ?
F30 C42 F29 103.6(4) . . ?
F28 C42 C41 111.5(4) . . ?
F30 C42 C41 112.5(4) . . ?
F29 C42 C41 110.4(3) . . ?
C5 N1 C4 110.2(3) . . ?
C10 N2 C6 118.6(3) . . ?
C10 N2 Cu1 119.9(3) . . ?
C6 N2 Cu1 121.5(2) . . ?
C17 N3 C16 110.6(3) . . ?
C22 N4 C18 118.0(3) . . ?
C22 N4 Cu2 119.1(3) . . ?
C18 N4 Cu2 122.9(2) . . ?
C24 O1 Cu1 119.5(3) . . ?
C26 O2 Cu1 124.6(3) . . ?
C29 O3 Cu1 124.5(2) . . ?
C31 O4 Cu1 124.8(2) . . ?
C34 O5 Cu2 118.5(3) . . ?
C36 O6 Cu2 127.4(3) . . ?
C39 O7 Cu2 124.6(2) . . ?
C41 O8 Cu2 125.6(2) . . ?
O4 Cu1 O2 177.79(13) . . ?
O4 Cu1 O3 92.12(12) . . ?
O2 Cu1 O3 87.79(13) . . ?
O4 Cu1 N2 87.45(13) . . ?
O2 Cu1 N2 92.57(14) . . ?
O3 Cu1 N2 178.21(14) . . ?
O4 Cu1 O1 94.79(12) . . ?
O2 Cu1 O1 87.42(12) . . ?
O3 Cu1 O1 89.08(13) . . ?
N2 Cu1 O1 92.68(13) . . ?
O8 Cu2 O6 176.56(12) . . ?
O8 Cu2 O7 91.57(12) . . ?
O6 Cu2 O7 89.18(12) . . ?
O8 Cu2 N4 87.69(13) . . ?
O6 Cu2 N4 91.77(13) . . ?
O7 Cu2 N4 176.54(12) . . ?
O8 Cu2 O5 97.08(11) . . ?
O6 Cu2 O5 86.34(12) . . ?
O7 Cu2 O5 83.47(13) . . ?
N4 Cu2 O5 93.26(13) . . ?
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
C1A C2A 1.504(8) . ?
C1A C4 1.554(6) . ?
C1A C3A 1.568(8) . ?
C1A S1A 1.807(10) . ?
C2A C43A 1.555(8) . ?
C2A C16 1.578(6) . ?
C2A S2A 1.809(9) . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
S1A C5 1.768(9) . ?
S2A C17 1.763(8) . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C1B C2B 1.463(13) . ?
C1B C43B 1.564(15) . ?
C1B C4 1.597(10) . ?
C1B S1B 1.81(2) . ?
C2B C16 1.531(10) . ?
C2B C3B 1.636(16) . ?
C2B S2B 1.80(2) . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
S2B C17 1.73(2) . ?
S1B C5 1.732(18) . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C4 C11 1.341(5) . ?
C4 N1 1.387(4) . ?
C5 N1 1.284(5) . ?
C5 C6 1.477(5) . ?
C6 N2 1.351(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.391(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.329(5) . ?
C10 H10 0.9300 . ?
C11 C15 1.454(4) . ?
C11 C12 1.496(5) . ?
C12 F2 1.345(4) . ?
C12 F1 1.357(4) . ?
C12 C13 1.540(5) . ?
C13 F3 1.345(4) . ?
C13 F4 1.346(5) . ?
C13 C14 1.552(5) . ?
C14 F5 1.345(4) . ?
C14 F6 1.356(4) . ?
C14 C15 1.489(5) . ?
C15 C16 1.342(5) . ?
C16 N3 1.386(4) . ?
C17 N3 1.295(5) . ?
C17 C18 1.472(5) . ?
C18 N4 1.347(5) . ?
C18 C19 1.387(5) . ?
C19 C20 1.385(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(7) . ?
C21 H21 0.9300 . ?
C22 N4 1.347(5) . ?
C22 H22 0.9300 . ?
C23 F8 1.306(6) . ?
C23 F9 1.329(8) . ?
C23 F7 1.333(7) . ?
C23 C24 1.547(7) . ?
C24 O1 1.230(6) . ?
C24 C25 1.416(6) . ?
C25 C26 1.382(7) . ?
C25 H25 0.9300 . ?
C26 O2 1.255(6) . ?
C26 C27 1.544(6) . ?
C27 F10 1.276(7) . ?
C27 F12 1.320(6) . ?
C27 F11 1.331(8) . ?
C28 F15 1.171(7) . ?
C28 F13 1.310(6) . ?
C28 F14 1.350(9) . ?
C28 C29 1.556(6) . ?
C29 O3 1.254(6) . ?
C29 C30 1.384(6) . ?
C30 C31 1.390(5) . ?
C30 H30 0.9300 . ?
C31 O4 1.254(5) . ?
C31 C32 1.532(6) . ?
C32 F18 1.322(4) . ?
C32 F17 1.334(5) . ?
C32 F16 1.340(4) . ?
C33 F19 1.320(5) . ?
C33 F21 1.320(5) . ?
C33 F20 1.322(6) . ?
C33 C34 1.562(5) . ?
C34 O5 1.230(6) . ?
C34 C35 1.405(7) . ?
C35 C36 1.367(7) . ?
C35 H35 0.9300 . ?
C36 O6 1.258(5) . ?
C36 C37 1.539(6) . ?
C37 F24 1.307(8) . ?
C37 F23 1.309(6) . ?
C37 F22 1.335(6) . ?
C38 F25 1.325(5) . ?
C38 F27 1.332(5) . ?
C38 F26 1.332(5) . ?
C38 C39 1.540(6) . ?
C39 O7 1.254(5) . ?
C39 C40 1.391(5) . ?
C40 C41 1.391(5) . ?
C40 H40 0.9300 . ?
C41 O8 1.242(5) . ?
C41 C42 1.548(5) . ?
C42 F28 1.281(5) . ?
C42 F30 1.309(5) . ?
C42 F29 1.333(5) . ?
N2 Cu1 2.005(3) . ?
N4 Cu2 2.018(3) . ?
O1 Cu1 2.261(3) . ?
O2 Cu1 1.951(3) . ?
O3 Cu1 1.955(3) . ?
O4 Cu1 1.937(3) . ?
O5 Cu2 2.292(3) . ?
O6 Cu2 1.952(3) . ?
O7 Cu2 1.965(3) . ?
O8 Cu2 1.949(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1A C2A C43A -64.5(5) . . . . ?
C3A C1A C2A C43A 172.6(5) . . . . ?
S1A C1A C2A C43A 51.7(6) . . . . ?
C4 C1A C2A C16 58.5(5) . . . . ?
C3A C1A C2A C16 -64.3(6) . . . . ?
S1A C1A C2A C16 174.7(4) . . . . ?
C4 C1A C2A S2A 171.0(4) . . . . ?
C3A C1A C2A S2A 48.1(6) . . . . ?
S1A C1A C2A S2A -72.8(6) . . . . ?
C2A C1A S1A C5 -137.2(5) . . . . ?
C4 C1A S1A C5 -17.8(4) . . . . ?
C3A C1A S1A C5 97.3(4) . . . . ?
C1A C2A S2A C17 -124.3(5) . . . . ?
C43A C2A S2A C17 108.4(4) . . . . ?
C16 C2A S2A C17 -9.5(4) . . . . ?
C43B C1B C2B C16 59.7(10) . . . . ?
C4 C1B C2B C16 -66.4(8) . . . . ?
S1B C1B C2B C16 -177.0(8) . . . . ?
C43B C1B C2B C3B -176.5(8) . . . . ?
C4 C1B C2B C3B 57.4(10) . . . . ?
S1B C1B C2B C3B -53.2(12) . . . . ?
C43B C1B C2B S2B -60.5(13) . . . . ?
C4 C1B C2B S2B 173.4(9) . . . . ?
S1B C1B C2B S2B 62.7(14) . . . . ?
C1B C2B S2B C17 135.5(9) . . . . ?
C16 C2B S2B C17 13.4(6) . . . . ?
C3B C2B S2B C17 -101.9(7) . . . . ?
C2B C1B S1B C5 121.0(9) . . . . ?
C43B C1B S1B C5 -111.5(7) . . . . ?
C4 C1B S1B C5 7.8(5) . . . . ?
C2A C1A C4 C11 -41.7(6) . . . . ?
C3A C1A C4 C11 83.0(5) . . . . ?
S1A C1A C4 C11 -166.0(4) . . . . ?
C2A C1A C4 N1 149.0(4) . . . . ?
C3A C1A C4 N1 -86.4(5) . . . . ?
S1A C1A C4 N1 24.6(5) . . . . ?
C2A C1A C4 C1B 45.6(8) . . . . ?
C3A C1A C4 C1B 170.3(9) . . . . ?
S1A C1A C4 C1B -78.7(8) . . . . ?
C2B C1B C4 C11 57.7(8) . . . . ?
C43B C1B C4 C11 -66.4(9) . . . . ?
S1B C1B C4 C11 -175.8(4) . . . . ?
C2B C1B C4 N1 -141.3(6) . . . . ?
C43B C1B C4 N1 94.6(8) . . . . ?
S1B C1B C4 N1 -14.8(6) . . . . ?
C2B C1B C4 C1A -49.7(7) . . . . ?
C43B C1B C4 C1A -173.8(13) . . . . ?
S1B C1B C4 C1A 76.8(8) . . . . ?
C1B S1B C5 N1 -0.4(6) . . . . ?
C1B S1B C5 C6 173.3(4) . . . . ?
C1B S1B C5 S1A -100(5) . . . . ?
C1A S1A C5 N1 10.5(4) . . . . ?
C1A S1A C5 C6 -164.5(3) . . . . ?
C1A S1A C5 S1B 96(5) . . . . ?
N1 C5 C6 N2 -20.1(5) . . . . ?
S1B C5 C6 N2 166.5(4) . . . . ?
S1A C5 C6 N2 154.7(3) . . . . ?
N1 C5 C6 C7 159.7(4) . . . . ?
S1B C5 C6 C7 -13.7(6) . . . . ?
S1A C5 C6 C7 -25.5(5) . . . . ?
N2 C6 C7 C8 1.1(6) . . . . ?
C5 C6 C7 C8 -178.7(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C8 C9 C10 N2 0.5(7) . . . . ?
N1 C4 C11 C15 175.0(4) . . . . ?
C1A C4 C11 C15 7.4(6) . . . . ?
C1B C4 C11 C15 -26.5(6) . . . . ?
N1 C4 C11 C12 0.3(7) . . . . ?
C1A C4 C11 C12 -167.3(4) . . . . ?
C1B C4 C11 C12 158.7(5) . . . . ?
C4 C11 C12 F2 -44.8(5) . . . . ?
C15 C11 C12 F2 140.0(3) . . . . ?
C4 C11 C12 F1 77.6(5) . . . . ?
C15 C11 C12 F1 -97.6(3) . . . . ?
C4 C11 C12 C13 -166.0(4) . . . . ?
C15 C11 C12 C13 18.8(4) . . . . ?
F2 C12 C13 F3 80.4(4) . . . . ?
F1 C12 C13 F3 -37.0(5) . . . . ?
C11 C12 C13 F3 -155.8(3) . . . . ?
F2 C12 C13 F4 -40.4(4) . . . . ?
F1 C12 C13 F4 -157.8(3) . . . . ?
C11 C12 C13 F4 83.3(3) . . . . ?
F2 C12 C13 C14 -156.5(3) . . . . ?
F1 C12 C13 C14 86.2(3) . . . . ?
C11 C12 C13 C14 -32.7(4) . . . . ?
F3 C13 C14 F5 -79.0(4) . . . . ?
F4 C13 C14 F5 41.6(4) . . . . ?
C12 C13 C14 F5 157.9(3) . . . . ?
F3 C13 C14 F6 39.2(4) . . . . ?
F4 C13 C14 F6 159.9(3) . . . . ?
C12 C13 C14 F6 -83.8(3) . . . . ?
F3 C13 C14 C15 157.5(3) . . . . ?
F4 C13 C14 C15 -81.9(3) . . . . ?
C12 C13 C14 C15 34.4(4) . . . . ?
C4 C11 C15 C16 5.6(5) . . . . ?
C12 C11 C15 C16 -178.7(3) . . . . ?
C4 C11 C15 C14 -172.5(3) . . . . ?
C12 C11 C15 C14 3.2(4) . . . . ?
F5 C14 C15 C16 37.3(5) . . . . ?
F6 C14 C15 C16 -85.8(5) . . . . ?
C13 C14 C15 C16 158.6(4) . . . . ?
F5 C14 C15 C11 -144.8(3) . . . . ?
F6 C14 C15 C11 92.0(3) . . . . ?
C13 C14 C15 C11 -23.6(4) . . . . ?
C11 C15 C16 N3 -171.6(4) . . . . ?
C14 C15 C16 N3 6.0(7) . . . . ?
C11 C15 C16 C2B -15.5(7) . . . . ?
C14 C15 C16 C2B 162.1(5) . . . . ?
C11 C15 C16 C2A 16.7(6) . . . . ?
C14 C15 C16 C2A -165.7(4) . . . . ?
C1B C2B C16 C15 48.9(9) . . . . ?
C3B C2B C16 C15 -74.8(8) . . . . ?
S2B C2B C16 C15 -179.6(5) . . . . ?
C1B C2B C16 N3 -151.7(6) . . . . ?
C3B C2B C16 N3 84.6(8) . . . . ?
S2B C2B C16 N3 -20.2(7) . . . . ?
C1B C2B C16 C2A -50.4(8) . . . . ?
C3B C2B C16 C2A -174.0(13) . . . . ?
S2B C2B C16 C2A 81.1(9) . . . . ?
C1A C2A C16 C15 -49.2(6) . . . . ?
C43A C2A C16 C15 74.1(6) . . . . ?
S2A C2A C16 C15 -171.8(4) . . . . ?
C1A C2A C16 N3 138.1(4) . . . . ?
C43A C2A C16 N3 -98.6(5) . . . . ?
S2A C2A C16 N3 15.5(5) . . . . ?
C1A C2A C16 C2B 45.9(8) . . . . ?
C43A C2A C16 C2B 169.2(10) . . . . ?
S2A C2A C16 C2B -76.7(8) . . . . ?
C2B S2B C17 N3 -5.5(6) . . . . ?
C2B S2B C17 C18 163.3(5) . . . . ?
C2B S2B C17 S2A -96(5) . . . . ?
C2A S2A C17 N3 3.2(4) . . . . ?
C2A S2A C17 C18 -176.4(4) . . . . ?
C2A S2A C17 S2B 99(5) . . . . ?
N3 C17 C18 N4 12.1(6) . . . . ?
S2B C17 C18 N4 -156.4(5) . . . . ?
S2A C17 C18 N4 -168.3(3) . . . . ?
N3 C17 C18 C19 -167.9(4) . . . . ?
S2B C17 C18 C19 23.6(7) . . . . ?
S2A C17 C18 C19 11.7(6) . . . . ?
N4 C18 C19 C20 0.3(7) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C21 C22 N4 -0.7(8) . . . . ?
F8 C23 C24 O1 28.9(8) . . . . ?
F9 C23 C24 O1 151.8(5) . . . . ?
F7 C23 C24 O1 -89.6(6) . . . . ?
F8 C23 C24 C25 -152.2(5) . . . . ?
F9 C23 C24 C25 -29.3(7) . . . . ?
F7 C23 C24 C25 89.3(6) . . . . ?
O1 C24 C25 C26 -1.9(9) . . . . ?
C23 C24 C25 C26 179.4(5) . . . . ?
C24 C25 C26 O2 -1.3(9) . . . . ?
C24 C25 C26 C27 -179.2(5) . . . . ?
O2 C26 C27 F10 -64.2(7) . . . . ?
C25 C26 C27 F10 114.1(6) . . . . ?
O2 C26 C27 F12 168.4(5) . . . . ?
C25 C26 C27 F12 -13.3(8) . . . . ?
O2 C26 C27 F11 52.9(6) . . . . ?
C25 C26 C27 F11 -128.8(5) . . . . ?
F15 C28 C29 O3 -113.3(9) . . . . ?
F13 C28 C29 O3 16.7(7) . . . . ?
F14 C28 C29 O3 127.9(5) . . . . ?
F15 C28 C29 C30 67.0(10) . . . . ?
F13 C28 C29 C30 -163.1(5) . . . . ?
F14 C28 C29 C30 -51.8(6) . . . . ?
O3 C29 C30 C31 3.2(7) . . . . ?
C28 C29 C30 C31 -177.1(4) . . . . ?
C29 C30 C31 O4 -1.3(7) . . . . ?
C29 C30 C31 C32 177.2(4) . . . . ?
O4 C31 C32 F18 -44.2(5) . . . . ?
C30 C31 C32 F18 137.0(4) . . . . ?
O4 C31 C32 F17 -165.5(3) . . . . ?
C30 C31 C32 F17 15.7(5) . . . . ?
O4 C31 C32 F16 75.5(4) . . . . ?
C30 C31 C32 F16 -103.3(4) . . . . ?
F19 C33 C34 O5 -16.1(6) . . . . ?
F21 C33 C34 O5 -134.5(5) . . . . ?
F20 C33 C34 O5 104.1(5) . . . . ?
F19 C33 C34 C35 174.4(4) . . . . ?
F21 C33 C34 C35 56.0(5) . . . . ?
F20 C33 C34 C35 -65.4(5) . . . . ?
O5 C34 C35 C36 0.7(10) . . . . ?
C33 C34 C35 C36 168.8(5) . . . . ?
C34 C35 C36 O6 -4.5(9) . . . . ?
C34 C35 C36 C37 172.1(5) . . . . ?
O6 C36 C37 F24 -47.4(6) . . . . ?
C35 C36 C37 F24 135.4(5) . . . . ?
O6 C36 C37 F23 72.9(6) . . . . ?
C35 C36 C37 F23 -104.3(6) . . . . ?
O6 C36 C37 F22 -167.1(5) . . . . ?
C35 C36 C37 F22 15.7(7) . . . . ?
F25 C38 C39 O7 -76.3(5) . . . . ?
F27 C38 C39 O7 43.2(5) . . . . ?
F26 C38 C39 O7 162.4(4) . . . . ?
F25 C38 C39 C40 103.5(4) . . . . ?
F27 C38 C39 C40 -137.1(4) . . . . ?
F26 C38 C39 C40 -17.9(5) . . . . ?
O7 C39 C40 C41 -0.3(6) . . . . ?
C38 C39 C40 C41 -179.9(3) . . . . ?
C39 C40 C41 O8 -1.5(6) . . . . ?
C39 C40 C41 C42 179.0(3) . . . . ?
O8 C41 C42 F28 103.6(5) . . . . ?
C40 C41 C42 F28 -76.8(5) . . . . ?
O8 C41 C42 F30 -19.6(5) . . . . ?
C40 C41 C42 F30 160.0(4) . . . . ?
O8 C41 C42 F29 -134.7(4) . . . . ?
C40 C41 C42 F29 44.8(5) . . . . ?
C6 C5 N1 C4 177.8(3) . . . . ?
S1B C5 N1 C4 -8.7(5) . . . . ?
S1A C5 N1 C4 3.0(5) . . . . ?
C11 C4 N1 C5 173.4(4) . . . . ?
C1A C4 N1 C5 -18.5(5) . . . . ?
C1B C4 N1 C5 15.8(6) . . . . ?
C9 C10 N2 C6 1.0(7) . . . . ?
C9 C10 N2 Cu1 -178.1(4) . . . . ?
C7 C6 N2 C10 -1.8(6) . . . . ?
C5 C6 N2 C10 178.0(4) . . . . ?
C7 C6 N2 Cu1 177.2(3) . . . . ?
C5 C6 N2 Cu1 -3.0(5) . . . . ?
C18 C17 N3 C16 -174.5(4) . . . . ?
S2B C17 N3 C16 -6.0(6) . . . . ?
S2A C17 N3 C16 5.9(5) . . . . ?
C15 C16 N3 C17 173.9(4) . . . . ?
C2B C16 N3 C17 17.4(6) . . . . ?
C2A C16 N3 C17 -14.4(5) . . . . ?
C21 C22 N4 C18 0.4(6) . . . . ?
C21 C22 N4 Cu2 178.8(4) . . . . ?
C19 C18 N4 C22 -0.2(6) . . . . ?
C17 C18 N4 C22 179.8(4) . . . . ?
C19 C18 N4 Cu2 -178.5(3) . . . . ?
C17 C18 N4 Cu2 1.5(5) . . . . ?
C25 C24 O1 Cu1 -13.7(7) . . . . ?
C23 C24 O1 Cu1 165.1(4) . . . . ?
C25 C26 O2 Cu1 23.0(8) . . . . ?
C27 C26 O2 Cu1 -159.0(3) . . . . ?
C30 C29 O3 Cu1 -0.6(7) . . . . ?
C28 C29 O3 Cu1 179.8(3) . . . . ?
C30 C31 O4 Cu1 -2.8(6) . . . . ?
C32 C31 O4 Cu1 178.5(2) . . . . ?
C35 C34 O5 Cu2 16.6(8) . . . . ?
C33 C34 O5 Cu2 -150.7(3) . . . . ?
C35 C36 O6 Cu2 -14.5(7) . . . . ?
C37 C36 O6 Cu2 168.7(3) . . . . ?
C40 C39 O7 Cu2 4.8(6) . . . . ?
C38 C39 O7 Cu2 -175.6(2) . . . . ?
C40 C41 O8 Cu2 -1.8(5) . . . . ?
C42 C41 O8 Cu2 177.8(2) . . . . ?
C31 O4 Cu1 O3 4.0(3) . . . . ?
C31 O4 Cu1 N2 -174.2(3) . . . . ?
C31 O4 Cu1 O1 93.3(3) . . . . ?
C26 O2 Cu1 O3 61.9(4) . . . . ?
C26 O2 Cu1 N2 -119.9(4) . . . . ?
C26 O2 Cu1 O1 -27.3(4) . . . . ?
C29 O3 Cu1 O4 -2.5(3) . . . . ?
C29 O3 Cu1 O2 175.3(3) . . . . ?
C29 O3 Cu1 O1 -97.3(3) . . . . ?
C10 N2 Cu1 O4 -71.5(3) . . . . ?
C6 N2 Cu1 O4 109.5(3) . . . . ?
C10 N2 Cu1 O2 110.8(3) . . . . ?
C6 N2 Cu1 O2 -68.2(3) . . . . ?
C10 N2 Cu1 O1 23.2(3) . . . . ?
C6 N2 Cu1 O1 -155.8(3) . . . . ?
C24 O1 Cu1 O4 -156.4(4) . . . . ?
C24 O1 Cu1 O2 23.5(4) . . . . ?
C24 O1 Cu1 O3 -64.3(4) . . . . ?
C24 O1 Cu1 N2 115.9(4) . . . . ?
C41 O8 Cu2 O7 4.4(3) . . . . ?
C41 O8 Cu2 N4 -172.2(3) . . . . ?
C41 O8 Cu2 O5 -79.2(3) . . . . ?
C36 O6 Cu2 O7 -60.8(4) . . . . ?
C36 O6 Cu2 N4 115.9(4) . . . . ?
C36 O6 Cu2 O5 22.7(4) . . . . ?
C39 O7 Cu2 O8 -5.7(3) . . . . ?
C39 O7 Cu2 O6 177.6(3) . . . . ?
C39 O7 Cu2 O5 91.2(3) . . . . ?
C22 N4 Cu2 O8 74.5(3) . . . . ?
C18 N4 Cu2 O8 -107.2(3) . . . . ?
C22 N4 Cu2 O6 -108.9(3) . . . . ?
C18 N4 Cu2 O6 69.4(3) . . . . ?
C22 N4 Cu2 O5 -22.4(3) . . . . ?
C18 N4 Cu2 O5 155.8(3) . . . . ?
C34 O5 Cu2 O8 157.0(4) . . . . ?
C34 O5 Cu2 O6 -23.3(4) . . . . ?
C34 O5 Cu2 O7 66.2(4) . . . . ?
C34 O5 Cu2 N4 -114.9(4) . . . . ?
