#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051692.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_7051692
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 F30 N4 O8 S2 Zn2 '
_chemical_formula_sum            'C43 H18 F30 N4 O8 S2 Zn2'
_chemical_formula_weight         1483.53
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.681(5)
_cell_length_b                   17.681(5)
_cell_length_c                   17.726(5)
_cell_measurement_reflns_used    7388
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.30
_cell_volume                     5541(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 1.000
_diffrn_measured_fraction_theta_max 0.889
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.127
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²+12.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                5718
_reflns_number_total             7680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901201j.txt
_cod_data_source_block           (hfac)2Zn-1o-Zn(hfac)2
_cod_original_cell_volume        5542(3)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C43 H18 F30 N4 O8 S2 Zn2 '
_cod_database_code               7051692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
C1 C 0.86062(19) 0.23844(18) 0.55955(19) 0.0227(6) Uani 1 1 d . . .
C3 C 0.8573(2) 0.32190(19) 0.5732(2) 0.0342(9) Uani 1 1 d . . .
H3A H 0.8464 0.3475 0.5267 0.051 Uiso 1 1 calc R . .
H3B H 0.9050 0.3390 0.5925 0.051 Uiso 1 1 calc R . .
H3C H 0.8182 0.3328 0.6092 0.051 Uiso 1 1 calc R . .
C4 C 0.82397(17) 0.19524(16) 0.50730(16) 0.0171(5) Uani 1 1 d . . .
C5 C 0.89092(17) 0.10415(16) 0.56134(17) 0.0171(5) Uani 1 1 d . . .
C6 C 0.92130(17) 0.02766(16) 0.57173(17) 0.0177(6) Uani 1 1 d . . .
C7 C 0.98692(18) 0.01263(18) 0.61159(17) 0.0201(6) Uani 1 1 d . . .
H7 H 1.0129 0.0512 0.6361 0.024 Uiso 1 1 calc R . .
C8 C 1.01304(18) -0.06149(18) 0.61413(19) 0.0221(6) Uani 1 1 d . . .
H8 H 1.0571 -0.0733 0.6403 0.027 Uiso 1 1 calc R . .
C9 C 0.97297(19) -0.11740(18) 0.5774(2) 0.0238(7) Uani 1 1 d . . .
H9 H 0.9895 -0.1673 0.5785 0.029 Uiso 1 1 calc R . .
C10 C 0.90779(19) -0.09793(17) 0.53879(19) 0.0223(6) Uani 1 1 d . . .
H10 H 0.8808 -0.1356 0.5140 0.027 Uiso 1 1 calc R . .
C11 C 0.77888(17) 0.22555(16) 0.44426(16) 0.0164(5) Uani 1 1 d . . .
C12 C 0.80486(18) 0.20922(17) 0.36519(18) 0.0205(6) Uani 1 1 d . . .
C13 C 0.7647(4) 0.2610(3) 0.31409(16) 0.0225(17) Uani 0.50 1 d P . .
C14 C 0.5777(2) 0.0531(2) 0.3616(2) 0.0328(8) Uani 1 1 d . . .
C15 C 0.66139(18) 0.03403(18) 0.37483(19) 0.0226(6) Uani 1 1 d . . .
C16 C 0.69866(19) -0.00644(18) 0.31842(19) 0.0235(6) Uani 1 1 d . . .
H16 H 0.6721 -0.0203 0.2753 0.028 Uiso 1 1 calc R . .
C17 C 0.77417(18) -0.02670(17) 0.32466(18) 0.0211(6) Uani 1 1 d . . .
C18 C 0.8113(2) -0.0641(2) 0.2560(2) 0.0341(8) Uani 1 1 d . . .
C19 C 0.6301(4) -0.1854(3) 0.4976(4) 0.0638(17) Uani 1 1 d . . .
C20 C 0.6777(2) -0.1180(2) 0.5272(2) 0.0328(8) Uani 1 1 d . . .
C21 C 0.6592(3) -0.0897(2) 0.5972(2) 0.0431(10) Uani 1 1 d . . .
H21 H 0.6231 -0.1147 0.6262 0.052 Uiso 1 1 calc R . .
C22 C 0.6931(2) -0.0246(2) 0.6257(2) 0.0330(8) Uani 1 1 d . . .
C23 C 0.6745(3) -0.0037(3) 0.7078(2) 0.0524(13) Uani 1 1 d . . .
N1 N 0.88227(15) -0.02659(14) 0.53596(15) 0.0195(5) Uani 1 1 d . . .
N2 N 0.84104(15) 0.11899(14) 0.50909(14) 0.0167(5) Uani 1 1 d . . .
O1 O 0.68686(12) 0.05656(13) 0.43697(13) 0.0222(5) Uani 1 1 d . . .
O2 O 0.81876(12) -0.01784(12) 0.37870(13) 0.0212(4) Uani 1 1 d . . .
O3 O 0.72630(14) -0.09558(13) 0.48226(14) 0.0258(5) Uani 1 1 d . . .
O4 O 0.73689(14) 0.02107(13) 0.59403(13) 0.0241(5) Uani 1 1 d . . .
F1 F 0.80766(14) 0.13629(11) 0.34732(11) 0.0338(5) Uani 1 1 d . . .
F2 F 0.87496(18) 0.2352(2) 0.35486(17) 0.0740(12) Uani 1 1 d . . .
F3 F 0.7413(3) 0.22687(19) 0.2515(2) 0.0354(12) Uani 0.50 1 d P . .
F4 F 0.8069(2) 0.31865(18) 0.2906(2) 0.0317(10) Uani 0.50 1 d P . .
F5 F 0.55884(13) 0.11811(14) 0.39246(17) 0.0471(7) Uani 1 1 d . . .
F6 F 0.53427(14) 0.00051(17) 0.3920(2) 0.0641(9) Uani 1 1 d . . .
F7 F 0.55951(17) 0.0566(2) 0.28930(17) 0.0695(10) Uani 1 1 d . . .
F8 F 0.76665(18) -0.0740(2) 0.19851(17) 0.0723(10) Uani 1 1 d . . .
F9 F 0.8691(3) -0.0261(3) 0.2336(2) 0.136(3) Uani 1 1 d . . .
F10 F 0.8364(3) -0.1306(3) 0.2720(2) 0.127(2) Uani 1 1 d . . .
F11 F 0.66571(18) -0.23007(16) 0.4551(2) 0.0640(9) Uani 1 1 d . . .
F12 F 0.5740(3) -0.1562(3) 0.4475(4) 0.1140(18) Uani 1 1 d . . .
F13 F 0.5871(2) -0.2159(2) 0.5461(2) 0.0881(14) Uani 1 1 d . . .
F14 F 0.7338(3) -0.0091(3) 0.74973(19) 0.1070(18) Uani 1 1 d . . .
F15 F 0.6243(4) -0.0500(3) 0.7392(2) 0.125(2) Uani 1 1 d . . .
F16 F 0.6502(2) 0.06481(18) 0.71542(16) 0.0741(11) Uani 1 1 d . . .
S S 0.91911(5) 0.18126(4) 0.61243(5) 0.02541(19) Uani 1 1 d . . .
Zn Zn 0.78103(2) 0.009384(19) 0.48524(2) 0.01744(12) 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 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0176 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2863 1.4353 '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
C4 C1 C3 130.0(3) . . ?
C4 C1 S 109.0(2) . . ?
C3 C1 S 120.9(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 N2 115.3(3) . . ?
C1 C4 C11 124.6(3) . . ?
N2 C4 C11 119.4(3) . . ?
N2 C5 C6 121.4(3) . . ?
N2 C5 S 114.3(2) . . ?
C6 C5 S 124.2(2) . . ?
N1 C6 C7 122.4(3) . . ?
N1 C6 C5 114.3(3) . . ?
C7 C6 C5 123.2(3) . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N1 C10 C9 122.2(3) . . ?
N1 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C4 C11 C12 118.2(3) . . ?
F1 C12 F2 105.5(3) . . ?
F1 C12 C13 118.4(3) . . ?
F2 C12 C13 98.6(3) . . ?
F1 C12 C11 114.8(3) . . ?
F2 C12 C11 110.2(3) . . ?
C13 C12 C11 107.9(3) . . ?
F3 C13 F4 105.10(11) . . ?
F3 C13 C12 112.4(5) . . ?
F4 C13 C12 113.6(5) . . ?
F5 C14 F6 107.3(3) . . ?
F5 C14 F7 107.5(3) . . ?
F6 C14 F7 106.7(4) . . ?
F5 C14 C15 111.9(3) . . ?
F6 C14 C15 110.1(3) . . ?
F7 C14 C15 113.1(3) . . ?
O1 C15 C16 128.5(3) . . ?
O1 C15 C14 114.2(3) . . ?
C16 C15 C14 117.3(3) . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
O2 C17 C16 129.5(3) . . ?
O2 C17 C18 113.1(3) . . ?
C16 C17 C18 117.4(3) . . ?
F9 C18 F10 105.7(5) . . ?
F9 C18 F8 108.1(4) . . ?
F10 C18 F8 105.0(4) . . ?
F9 C18 C17 111.1(3) . . ?
F10 C18 C17 111.5(3) . . ?
F8 C18 C17 114.9(3) . . ?
F11 C19 F13 116.0(5) . . ?
F11 C19 F12 101.7(5) . . ?
F13 C19 F12 99.1(5) . . ?
F11 C19 C20 114.4(4) . . ?
F13 C19 C20 115.0(5) . . ?
F12 C19 C20 108.0(4) . . ?
O3 C20 C21 129.0(4) . . ?
O3 C20 C19 113.9(4) . . ?
C21 C20 C19 117.0(4) . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
O4 C22 C21 129.6(3) . . ?
O4 C22 C23 113.6(4) . . ?
C21 C22 C23 116.8(4) . . ?
F14 C23 F16 106.3(5) . . ?
F14 C23 F15 104.8(5) . . ?
F16 C23 F15 108.1(5) . . ?
F14 C23 C22 110.7(4) . . ?
F16 C23 C22 113.4(4) . . ?
F15 C23 C22 113.0(4) . . ?
C10 N1 C6 118.8(3) . . ?
C10 N1 Zn 126.0(2) . . ?
C6 N1 Zn 115.1(2) . . ?
C5 N2 C4 111.1(3) . . ?
C5 N2 Zn 106.19(19) . . ?
C4 N2 Zn 137.1(2) . . ?
C15 O1 Zn 121.9(2) . . ?
C17 O2 Zn 121.8(2) . . ?
C20 O3 Zn 126.0(2) . . ?
C22 O4 Zn 125.5(2) . . ?
C5 S C1 90.28(15) . . ?
O1 Zn O2 88.59(9) . . ?
O1 Zn O4 92.39(9) . . ?
O2 Zn O4 171.76(9) . . ?
O1 Zn O3 88.56(10) . . ?
O2 Zn O3 85.38(9) . . ?
O4 Zn O3 86.46(9) . . ?
O1 Zn N1 173.58(10) . . ?
O2 Zn N1 92.61(10) . . ?
O4 Zn N1 87.32(10) . . ?
O3 Zn N1 97.82(10) . . ?
O1 Zn N2 96.37(9) . . ?
O2 Zn N2 102.76(9) . . ?
O4 Zn N2 85.27(9) . . ?
O3 Zn N2 170.54(9) . . ?
N1 Zn N2 77.21(9) . . ?
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
C1 C4 1.364(4) . ?
C1 C3 1.497(4) . ?
C1 S 1.724(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N2 1.382(4) . ?
C4 C11 1.474(4) . ?
C5 N2 1.306(4) . ?
C5 C6 1.467(4) . ?
C5 S 1.711(3) . ?
C6 N1 1.341(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 N1 1.340(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.503(4) . ?
C12 F1 1.329(4) . ?
C12 F2 1.335(4) . ?
C12 C13 1.470(8) . ?
C13 F3 1.3298(11) . ?
C13 F4 1.3298(11) . ?
C14 F5 1.316(4) . ?
C14 F6 1.321(5) . ?
C14 F7 1.323(5) . ?
C14 C15 1.535(5) . ?
C15 O1 1.255(4) . ?
C15 C16 1.395(5) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C17 O2 1.251(4) . ?
C17 C18 1.532(5) . ?
C18 F9 1.286(5) . ?
C18 F10 1.287(6) . ?
C18 F8 1.301(5) . ?
C19 F11 1.260(6) . ?
C19 F13 1.268(6) . ?
C19 F12 1.429(9) . ?
C19 C20 1.551(6) . ?
C20 O3 1.237(4) . ?
C20 C21 1.378(6) . ?
C21 C22 1.392(6) . ?
C21 H21 0.9300 . ?
C22 O4 1.252(5) . ?
C22 C23 1.537(5) . ?
C23 F14 1.289(7) . ?
C23 F16 1.292(6) . ?
C23 F15 1.331(6) . ?
N1 Zn 2.102(3) . ?
N2 Zn 2.250(3) . ?
O1 Zn 2.049(2) . ?
O2 Zn 2.060(2) . ?
O3 Zn 2.094(2) . ?
O4 Zn 2.090(2) . ?
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
C3 C1 C4 N2 178.9(4) . . . . ?
S C1 C4 N2 0.4(4) . . . . ?
C3 C1 C4 C11 8.8(6) . . . . ?
S C1 C4 C11 -169.6(2) . . . . ?
N2 C5 C6 N1 -14.1(4) . . . . ?
S C5 C6 N1 168.5(2) . . . . ?
N2 C5 C6 C7 162.6(3) . . . . ?
S C5 C6 C7 -14.8(4) . . . . ?
N1 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C8 -176.2(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 N1 0.0(5) . . . . ?
C1 C4 C11 C11 -54.1(6) . . . 2_655 ?
N2 C4 C11 C11 136.2(4) . . . 2_655 ?
C1 C4 C11 C12 116.8(3) . . . . ?
N2 C4 C11 C12 -52.8(4) . . . . ?
C11 C11 C12 F1 -126.6(4) 2_655 . . . ?
C4 C11 C12 F1 60.8(4) . . . . ?
C11 C11 C12 F2 114.5(4) 2_655 . . . ?
C4 C11 C12 F2 -58.1(4) . . . . ?
C11 C11 C12 C13 7.8(4) 2_655 . . . ?
C4 C11 C12 C13 -164.8(3) . . . . ?
C11 C11 C12 C13 -16.3(4) 2_655 . . 2_655 ?
C4 C11 C12 C13 171.1(3) . . . 2_655 ?
F1 C12 C13 C13 50.7(11) . . . 2_655 ?
F2 C12 C13 C13 163.5(9) . . . 2_655 ?
C11 C12 C13 C13 -81.9(9) . . . 2_655 ?
F1 C12 C13 F3 -43.6(8) . . . 2_655 ?
F2 C12 C13 F3 69.3(7) . . . 2_655 ?
C11 C12 C13 F3 -176.1(6) . . . 2_655 ?
C13 C12 C13 F3 -94.3(10) 2_655 . . 2_655 ?
F1 C12 C13 F3 -5.4(5) . . . . ?
F2 C12 C13 F3 107.4(4) . . . . ?
C11 C12 C13 F3 -138.0(4) . . . . ?
C13 C12 C13 F3 -56.1(7) 2_655 . . . ?
F1 C12 C13 F4 -124.6(4) . . . . ?
F2 C12 C13 F4 -11.8(5) . . . . ?
C11 C12 C13 F4 102.8(4) . . . . ?
C13 C12 C13 F4 -175.3(13) 2_655 . . . ?
F1 C12 C13 C12 115.7(4) . . . 2_655 ?
F2 C12 C13 C12 -131.5(3) . . . 2_655 ?
C11 C12 C13 C12 -16.9(2) . . . 2_655 ?
C13 C12 C13 C12 65.0(9) 2_655 . . 2_655 ?
F5 C14 C15 O1 33.7(5) . . . . ?
F6 C14 C15 O1 -85.5(4) . . . . ?
F7 C14 C15 O1 155.3(3) . . . . ?
F5 C14 C15 C16 -147.4(3) . . . . ?
F6 C14 C15 C16 93.4(4) . . . . ?
F7 C14 C15 C16 -25.8(5) . . . . ?
O1 C15 C16 C17 -1.2(6) . . . . ?
C14 C15 C16 C17 -179.9(3) . . . . ?
C15 C16 C17 O2 4.5(6) . . . . ?
C15 C16 C17 C18 -174.1(3) . . . . ?
O2 C17 C18 F9 -56.7(5) . . . . ?
C16 C17 C18 F9 122.1(5) . . . . ?
O2 C17 C18 F10 61.0(5) . . . . ?
C16 C17 C18 F10 -120.3(5) . . . . ?
O2 C17 C18 F8 -179.7(4) . . . . ?
C16 C17 C18 F8 -1.0(5) . . . . ?
F11 C19 C20 O3 32.9(7) . . . . ?
F13 C19 C20 O3 170.9(5) . . . . ?
F12 C19 C20 O3 -79.5(5) . . . . ?
F11 C19 C20 C21 -149.2(5) . . . . ?
F13 C19 C20 C21 -11.2(8) . . . . ?
F12 C19 C20 C21 98.4(6) . . . . ?
O3 C20 C21 C22 4.1(8) . . . . ?
C19 C20 C21 C22 -173.4(5) . . . . ?
C20 C21 C22 O4 7.5(8) . . . . ?
C20 C21 C22 C23 -173.4(5) . . . . ?
O4 C22 C23 F14 -66.8(5) . . . . ?
C21 C22 C23 F14 113.9(5) . . . . ?
O4 C22 C23 F16 52.6(6) . . . . ?
C21 C22 C23 F16 -126.7(5) . . . . ?
O4 C22 C23 F15 176.0(5) . . . . ?
C21 C22 C23 F15 -3.3(7) . . . . ?
C9 C10 N1 C6 0.0(5) . . . . ?
C9 C10 N1 Zn -176.0(2) . . . . ?
C7 C6 N1 C10 -0.1(5) . . . . ?
C5 C6 N1 C10 176.6(3) . . . . ?
C7 C6 N1 Zn 176.3(2) . . . . ?
C5 C6 N1 Zn -6.9(3) . . . . ?
C6 C5 N2 C4 -176.7(3) . . . . ?
S C5 N2 C4 1.0(3) . . . . ?
C6 C5 N2 Zn 24.8(3) . . . . ?
S C5 N2 Zn -157.52(15) . . . . ?
C1 C4 N2 C5 -0.9(4) . . . . ?
C11 C4 N2 C5 169.7(3) . . . . ?
C1 C4 N2 Zn 147.9(3) . . . . ?
C11 C4 N2 Zn -41.5(4) . . . . ?
C16 C15 O1 Zn -20.5(5) . . . . ?
C14 C15 O1 Zn 158.3(2) . . . . ?
C16 C17 O2 Zn 14.7(5) . . . . ?
C18 C17 O2 Zn -166.7(2) . . . . ?
C21 C20 O3 Zn -15.7(7) . . . . ?
C19 C20 O3 Zn 161.9(4) . . . . ?
C21 C22 O4 Zn -4.8(6) . . . . ?
C23 C22 O4 Zn 176.0(3) . . . . ?
C13 C13 F3 F3 141.3(18) 2_655 . . 2_655 ?
F4 C13 F3 F3 -18.3(8) . . . 2_655 ?
C12 C13 F3 F3 -142.3(8) . . . 2_655 ?
C12 C13 F3 F3 102.1(7) 2_655 . . 2_655 ?
F3 C13 F3 C13 -141.3(18) 2_655 . . 2_655 ?
F4 C13 F3 C13 -160(2) . . . 2_655 ?
C12 C13 F3 C13 76.5(13) . . . 2_655 ?
C12 C13 F3 C13 -39.1(12) 2_655 . . 2_655 ?
C13 C13 F3 F4 -11.7(15) 2_655 . . 2_655 ?
F3 C13 F3 F4 -152.9(8) 2_655 . . 2_655 ?
F4 C13 F3 F4 -171.2(5) . . . 2_655 ?
C12 C13 F3 F4 64.8(4) . . . 2_655 ?
C12 C13 F3 F4 -50.8(4) 2_655 . . 2_655 ?
C13 C13 F4 F3 -33(3) 2_655 . . 2_655 ?
F3 C13 F4 F3 12.8(5) . . . 2_655 ?
C12 C13 F4 F3 136.1(7) . . . 2_655 ?
C12 C13 F4 F3 -108.6(6) 2_655 . . 2_655 ?
N2 C5 S C1 -0.6(3) . . . . ?
C6 C5 S C1 176.9(3) . . . . ?
C4 C1 S C5 0.1(3) . . . . ?
C3 C1 S C5 -178.5(3) . . . . ?
C15 O1 Zn O2 27.9(3) . . . . ?
C15 O1 Zn O4 -143.9(3) . . . . ?
C15 O1 Zn O3 -57.5(3) . . . . ?
C15 O1 Zn N2 130.6(3) . . . . ?
C17 O2 Zn O1 -25.3(2) . . . . ?
C17 O2 Zn O3 63.4(2) . . . . ?
C17 O2 Zn N1 161.0(2) . . . . ?
C17 O2 Zn N2 -121.5(2) . . . . ?
C22 O4 Zn O1 84.6(3) . . . . ?
C22 O4 Zn O3 -3.8(3) . . . . ?
C22 O4 Zn N1 -101.8(3) . . . . ?
C22 O4 Zn N2 -179.2(3) . . . . ?
C20 O3 Zn O1 -79.3(3) . . . . ?
C20 O3 Zn O2 -168.0(3) . . . . ?
C20 O3 Zn O4 13.2(3) . . . . ?
C20 O3 Zn N1 100.0(3) . . . . ?
C10 N1 Zn O2 -66.6(3) . . . . ?
C6 N1 Zn O2 117.3(2) . . . . ?
C10 N1 Zn O4 105.2(3) . . . . ?
C6 N1 Zn O4 -71.0(2) . . . . ?
C10 N1 Zn O3 19.1(3) . . . . ?
C6 N1 Zn O3 -157.0(2) . . . . ?
C10 N1 Zn N2 -169.1(3) . . . . ?
C6 N1 Zn N2 14.8(2) . . . . ?
C5 N2 Zn O1 159.8(2) . . . . ?
C4 N2 Zn O1 10.0(3) . . . . ?
C5 N2 Zn O2 -110.2(2) . . . . ?
C4 N2 Zn O2 100.0(3) . . . . ?
C5 N2 Zn O4 67.9(2) . . . . ?
C4 N2 Zn O4 -81.8(3) . . . . ?
C5 N2 Zn N1 -20.38(19) . . . . ?
C4 N2 Zn N1 -170.2(3) . . . . ?
