 
data_10143q 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C30 H24 Cu2 N10, 2(C F3 O3 S)' 
_chemical_formula_sum 
 'C32 H24 Cu2 F6 N10 O6 S2' 
_chemical_formula_weight          949.85 
 
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' 
 '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' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Fddd 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/4, -y+1/4, z' 
 'x, -y+1/4, -z+1/4' 
 '-x+1/4, y, -z+1/4' 
 'x, y+1/2, z+1/2' 
 '-x+1/4, -y+3/4, z+1/2' 
 'x, -y+3/4, -z+3/4' 
 '-x+1/4, y+1/2, -z+3/4' 
 'x+1/2, y, z+1/2' 
 '-x+3/4, -y+1/4, z+1/2' 
 'x+1/2, -y+1/4, -z+3/4' 
 '-x+3/4, y, -z+3/4' 
 'x+1/2, y+1/2, z' 
 '-x+3/4, -y+3/4, z' 
 'x+1/2, -y+3/4, -z+1/4' 
 '-x+3/4, y+1/2, -z+1/4' 
 '-x, -y, -z' 
 'x-1/4, y-1/4, -z' 
 '-x, y-1/4, z-1/4' 
 'x-1/4, -y, z-1/4' 
 '-x, -y+1/2, -z+1/2' 
 'x-1/4, y+1/4, -z+1/2' 
 '-x, y+1/4, z+1/4' 
 'x-1/4, -y+1/2, z+1/4' 
 '-x+1/2, -y, -z+1/2' 
 'x+1/4, y-1/4, -z+1/2' 
 '-x+1/2, y-1/4, z+1/4' 
 'x+1/4, -y, z+1/4' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/4, y+1/4, -z' 
 '-x+1/2, y+1/4, z-1/4' 
 'x+1/4, -y+1/2, z-1/4' 
 
_cell_length_a                    17.123(3) 
_cell_length_b                    24.036(4) 
_cell_length_c                    44.618(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      18364(5) 
_cell_formula_units_Z             16 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     4089
_cell_measurement_theta_min       2.55
_cell_measurement_theta_max       22.89 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             gold 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.3 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.374
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              7648 
_exptl_absorpt_coefficient_mu     1.090 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.682 
_exptl_absorpt_correction_T_max   0.721 
_exptl_absorpt_process_details    'SADABS, R. Blessing, 1995' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART Platform CCD'
_diffrn_measurement_method        'area detector, omega scans per phi' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             36600 
_diffrn_reflns_av_R_equivalents   0.0717 
_diffrn_reflns_av_sigmaI/netI     0.0410 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -52 
_diffrn_reflns_limit_l_max        51 
_diffrn_reflns_theta_min          1.53 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              4074 
_reflns_number_gt                 2811 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART, Bruker' 
_computing_cell_refinement        'SAINT, Bruker' 
_computing_data_reduction         'SAINt, Bruker' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL, Bruker' 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1071P)²+714.6064P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4074 
_refine_ls_number_parameters      267 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0831 
_refine_ls_R_factor_gt            0.0597 
_refine_ls_wR_factor_ref          0.1737 
_refine_ls_wR_factor_gt           0.1573 
_refine_ls_goodness_of_fit_ref    0.724 
_refine_ls_restrained_S_all       0.724 
_refine_ls_shift/su_max           0.015 
_refine_ls_shift/su_mean          0.001 
 
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 0.25597(5) 0.1250 0.1250 0.0310(3) Uani 1 2 d S . . 
Cu2 Cu 0.42328(5) 0.1250 0.1250 0.0327(3) Uani 1 2 d S . . 
N1 N 0.2123(3) 0.00986(18) 0.10523(10) 0.0359(10) Uani 1 1 d . A . 
N2 N 0.2704(2) 0.01261(15) 0.14753(9) 0.0267(9) Uani 1 1 d . A . 
N3 N 0.3447(2) 0.08168(16) 0.16957(9) 0.0269(9) Uani 1 1 d . A . 
N4 N 0.4178(2) 0.15548(16) 0.18764(9) 0.0260(9) Uani 1 1 d . A . 
N5 N 0.4755(3) 0.22030(17) 0.16382(10) 0.0314(10) Uani 1 1 d . A . 
C2 C 0.1747(4) 0.0261(3) 0.07677(13) 0.0522(17) Uani 1 1 d . . . 
C3 C 0.2163(3) -0.0447(2) 0.11565(13) 0.0374(13) Uani 1 1 d . . . 
H3A H 0.1974 -0.0762 0.1060 0.045 Uiso 1 1 calc R A . 
C4 C 0.2521(3) -0.0430(2) 0.14209(13) 0.0368(13) Uani 1 1 d . A . 
H4A H 0.2629 -0.0731 0.1545 0.044 Uiso 1 1 calc R . . 
C5 C 0.2460(3) 0.0460(2) 0.12470(12) 0.0310(11) Uani 1 1 d . . . 
C6 C 0.3071(3) 0.03365(19) 0.17369(11) 0.0267(10) Uani 1 1 d . . . 
C7 C 0.3001(3) 0.0074(2) 0.20065(12) 0.0324(12) Uani 1 1 d . A . 
H7A H 0.2730 -0.0260 0.2025 0.039 Uiso 1 1 calc R . . 
C8 C 0.3352(3) 0.0325(2) 0.22524(12) 0.0361(12) Uani 1 1 d . . . 
H8A H 0.3320 0.0158 0.2440 0.043 Uiso 1 1 calc R A . 
C9 C 0.3748(3) 0.0822(2) 0.22193(11) 0.0315(11) Uani 1 1 d . A . 
H9A H 0.3985 0.0997 0.2382 0.038 Uiso 1 1 calc R . . 
C10 C 0.3778(3) 0.10465(19) 0.19354(11) 0.0254(10) Uani 1 1 d . . . 
C11 C 0.4407(3) 0.1943(2) 0.20897(12) 0.0328(12) Uani 1 1 d . . . 
H11A H 0.4327 0.1926 0.2296 0.039 Uiso 1 1 calc R A . 
C12 C 0.4768(3) 0.2348(2) 0.19361(12) 0.0345(12) Uani 1 1 d . A . 
H12A H 0.4987 0.2669 0.2017 0.041 Uiso 1 1 calc R . . 
C13 C 0.4393(3) 0.1708(2) 0.15916(12) 0.0291(11) Uani 1 1 d . . . 
C14 C 0.5093(4) 0.2544(2) 0.13973(14) 0.0477(16) Uani 1 1 d . . . 
H14A H 0.5092 0.2334 0.1212 0.057 Uiso 1 1 calc R A . 
H14B H 0.5630 0.2634 0.1446 0.057 Uiso 1 1 calc R . . 
C15 C 0.4632(5) 0.3075(3) 0.13553(17) 0.064(2) Uani 1 1 d . A . 
H15A H 0.4863 0.3291 0.1198 0.097 Uiso 1 1 calc R . . 
H15B H 0.4638 0.3285 0.1538 0.097 Uiso 1 1 calc R . . 
H15C H 0.4102 0.2986 0.1303 0.097 Uiso 1 1 calc R . . 
S1 S 0.35204(7) 0.14448(5) 0.30098(3) 0.0315(3) Uani 1 1 d . . . 
O2 O 0.3283(3) 0.0891(2) 0.29207(10) 0.0705(16) Uani 1 1 d . . . 
O1 O 0.3674(2) 0.15021(16) 0.33245(8) 0.0412(9) Uani 1 1 d . . . 
O3 O 0.4082(2) 0.16865(17) 0.28109(9) 0.0487(11) Uani 1 1 d . . . 
C16 C 0.2638(6) 0.1834(5) 0.2952(2) 0.096(3) Uani 1 1 d . . . 
F1 F 0.2687(5) 0.2333(3) 0.30510(14) 0.141(3) Uani 1 1 d . . . 
F2 F 0.2446(4) 0.1858(4) 0.26697(13) 0.170(4) Uani 1 1 d . . . 
F3 F 0.2032(3) 0.1586(3) 0.31026(13) 0.114(2) Uani 1 1 d . . . 
C1 C 0.2175(19) 0.044(2) 0.0537(7) 0.077(5) Uani 0.30(2) 1 d P A 1 
C1' C 0.2327(7) 0.0046(9) 0.0506(3) 0.077(5) Uani 0.70(2) 1 d P A 2 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 C5 1.906(5) 3 ? 
Cu1 C5 1.906(5) . ? 
Cu1 Cu2 2.8650(14) . ? 
Cu2 C13 1.900(5) 3 ? 
Cu2 C13 1.900(5) . ? 
N1 C5 1.357(6) . ? 
N1 C3 1.393(7) . ? 
N1 C2 1.476(7) . ? 
N2 C5 1.363(7) . ? 
N2 C4 1.394(6) . ? 
N2 C6 1.419(6) . ? 
N3 C10 1.331(6) . ? 
N3 C6 1.334(6) . ? 
N4 C13 1.373(6) . ? 
N4 C11 1.390(6) . ? 
N4 C10 1.425(6) . ? 
N5 C13 1.358(6) . ? 
N5 C12 1.374(7) . ? 
N5 C14 1.470(7) . ? 
C2 C1 1.33(3) . ? 
C2 C1' 1.617(16) . ? 
C3 C4 1.331(8) . ? 
C3 H3A 0.9300 . ? 
C4 H4A 0.9300 . ? 
C6 C7 1.364(7) . ? 
C7 C8 1.389(7) . ? 
C7 H7A 0.9300 . ? 
C8 C9 1.381(7) . ? 
C8 H8A 0.9300 . ? 
C9 C10 1.378(7) . ? 
C9 H9A 0.9300 . ? 
C11 C12 1.341(7) . ? 
C11 H11A 0.9300 . ? 
C12 H12A 0.9300 . ? 
C14 C15 1.513(10) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 H15A 0.9600 . ? 
C15 H15B 0.9600 . ? 
C15 H15C 0.9600 . ? 
S1 O3 1.432(4) . ? 
S1 O1 1.435(4) . ? 
S1 O2 1.447(5) . ? 
S1 C16 1.795(9) . ? 
C16 F1 1.280(13) . ? 
C16 F2 1.304(10) . ? 
C16 F3 1.372(11) . ? 
 
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 
C5 Cu1 C5 169.7(3) 3 . ? 
C5 Cu1 Cu2 95.16(15) 3 . ? 
C5 Cu1 Cu2 95.16(15) . . ? 
C13 Cu2 C13 163.4(3) 3 . ? 
C13 Cu2 Cu1 98.28(15) 3 . ? 
C13 Cu2 Cu1 98.28(15) . . ? 
C5 N1 C3 111.6(4) . . ? 
C5 N1 C2 124.5(5) . . ? 
C3 N1 C2 123.9(5) . . ? 
C5 N2 C4 111.5(4) . . ? 
C5 N2 C6 122.7(4) . . ? 
C4 N2 C6 125.8(4) . . ? 
C10 N3 C6 117.0(4) . . ? 
C13 N4 C11 112.2(4) . . ? 
C13 N4 C10 122.0(4) . . ? 
C11 N4 C10 125.8(4) . . ? 
C13 N5 C12 112.2(4) . . ? 
C13 N5 C14 123.8(4) . . ? 
C12 N5 C14 124.0(4) . . ? 
C1 C2 N1 120.7(16) . . ? 
C1 C2 C1' 37.6(19) . . ? 
N1 C2 C1' 105.6(7) . . ? 
C4 C3 N1 106.9(4) . . ? 
C4 C3 H3A 126.6 . . ? 
N1 C3 H3A 126.6 . . ? 
C3 C4 N2 106.7(5) . . ? 
C3 C4 H4A 126.7 . . ? 
N2 C4 H4A 126.7 . . ? 
N2 C5 N1 103.4(4) . . ? 
N2 C5 Cu1 123.6(4) . . ? 
N1 C5 Cu1 132.9(4) . . ? 
N3 C6 C7 124.4(5) . . ? 
N3 C6 N2 114.1(4) . . ? 
C7 C6 N2 121.4(4) . . ? 
C6 C7 C8 117.2(5) . . ? 
C6 C7 H7A 121.4 . . ? 
C8 C7 H7A 121.4 . . ? 
C9 C8 C7 120.3(5) . . ? 
C9 C8 H8A 119.9 . . ? 
C7 C8 H8A 119.9 . . ? 
C10 C9 C8 117.1(5) . . ? 
C10 C9 H9A 121.5 . . ? 
C8 C9 H9A 121.5 . . ? 
N3 C10 C9 124.1(4) . . ? 
N3 C10 N4 114.3(4) . . ? 
C9 C10 N4 121.6(4) . . ? 
C12 C11 N4 105.5(5) . . ? 
C12 C11 H11A 127.3 . . ? 
N4 C11 H11A 127.3 . . ? 
C11 C12 N5 107.7(4) . . ? 
C11 C12 H12A 126.2 . . ? 
N5 C12 H12A 126.2 . . ? 
N5 C13 N4 102.4(4) . . ? 
N5 C13 Cu2 134.2(4) . . ? 
N4 C13 Cu2 123.3(3) . . ? 
N5 C14 C15 110.8(5) . . ? 
N5 C14 H14A 109.5 . . ? 
C15 C14 H14A 109.5 . . ? 
N5 C14 H14B 109.5 . . ? 
C15 C14 H14B 109.5 . . ? 
H14A C14 H14B 108.1 . . ? 
C14 C15 H15A 109.5 . . ? 
C14 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C14 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
O3 S1 O1 116.4(2) . . ? 
O3 S1 O2 113.1(3) . . ? 
O1 S1 O2 114.1(3) . . ? 
O3 S1 C16 105.4(4) . . ? 
O1 S1 C16 104.2(4) . . ? 
O2 S1 C16 101.7(5) . . ? 
F1 C16 F2 107.9(9) . . ? 
F1 C16 F3 106.7(9) . . ? 
F2 C16 F3 107.5(9) . . ? 
F1 C16 S1 112.6(8) . . ? 
F2 C16 S1 112.0(7) . . ? 
F3 C16 S1 109.9(6) . . ? 
 
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 
C5 Cu1 Cu2 C13 -126.2(2) 3 . . 3 ? 
C5 Cu1 Cu2 C13 53.8(2) . . . 3 ? 
C5 Cu1 Cu2 C13 53.8(2) 3 . . . ? 
C5 Cu1 Cu2 C13 -126.2(2) . . . . ? 
C5 N1 C2 C1 71(3) . . . . ? 
C3 N1 C2 C1 -110(3) . . . . ? 
C5 N1 C2 C1' 108.6(8) . . . . ? 
C3 N1 C2 C1' -72.6(9) . . . . ? 
C5 N1 C3 C4 0.5(6) . . . . ? 
C2 N1 C3 C4 -178.4(5) . . . . ? 
N1 C3 C4 N2 -0.5(6) . . . . ? 
C5 N2 C4 C3 0.3(6) . . . . ? 
C6 N2 C4 C3 178.0(5) . . . . ? 
C4 N2 C5 N1 0.1(6) . . . . ? 
C6 N2 C5 N1 -177.8(4) . . . . ? 
C4 N2 C5 Cu1 176.8(4) . . . . ? 
C6 N2 C5 Cu1 -1.0(7) . . . . ? 
C3 N1 C5 N2 -0.4(6) . . . . ? 
C2 N1 C5 N2 178.6(5) . . . . ? 
C3 N1 C5 Cu1 -176.7(4) . . . . ? 
C2 N1 C5 Cu1 2.3(8) . . . . ? 
C5 Cu1 C5 N2 -115.5(4) 3 . . . ? 
Cu2 Cu1 C5 N2 64.5(4) . . . . ? 
C5 Cu1 C5 N1 60.1(5) 3 . . . ? 
Cu2 Cu1 C5 N1 -119.9(5) . . . . ? 
C10 N3 C6 C7 0.6(7) . . . . ? 
C10 N3 C6 N2 177.5(4) . . . . ? 
C5 N2 C6 N3 -26.8(7) . . . . ? 
C4 N2 C6 N3 155.7(5) . . . . ? 
C5 N2 C6 C7 150.2(5) . . . . ? 
C4 N2 C6 C7 -27.3(8) . . . . ? 
N3 C6 C7 C8 -0.5(8) . . . . ? 
N2 C6 C7 C8 -177.1(5) . . . . ? 
C6 C7 C8 C9 0.3(8) . . . . ? 
C7 C8 C9 C10 -0.3(8) . . . . ? 
C6 N3 C10 C9 -0.7(7) . . . . ? 
C6 N3 C10 N4 179.3(4) . . . . ? 
C8 C9 C10 N3 0.5(8) . . . . ? 
C8 C9 C10 N4 -179.4(5) . . . . ? 
C13 N4 C10 N3 -17.6(6) . . . . ? 
C11 N4 C10 N3 163.5(5) . . . . ? 
C13 N4 C10 C9 162.3(5) . . . . ? 
C11 N4 C10 C9 -16.6(8) . . . . ? 
C13 N4 C11 C12 0.3(6) . . . . ? 
C10 N4 C11 C12 179.3(5) . . . . ? 
N4 C11 C12 N5 -0.1(6) . . . . ? 
C13 N5 C12 C11 -0.1(6) . . . . ? 
C14 N5 C12 C11 179.8(5) . . . . ? 
C12 N5 C13 N4 0.3(6) . . . . ? 
C14 N5 C13 N4 -179.6(5) . . . . ? 
C12 N5 C13 Cu2 -175.1(4) . . . . ? 
C14 N5 C13 Cu2 4.9(8) . . . . ? 
C11 N4 C13 N5 -0.4(5) . . . . ? 
C10 N4 C13 N5 -179.4(4) . . . . ? 
C11 N4 C13 Cu2 175.7(4) . . . . ? 
C10 N4 C13 Cu2 -3.3(6) . . . . ? 
C13 Cu2 C13 N5 59.9(5) 3 . . . ? 
Cu1 Cu2 C13 N5 -120.1(5) . . . . ? 
C13 Cu2 C13 N4 -114.8(4) 3 . . . ? 
Cu1 Cu2 C13 N4 65.2(4) . . . . ? 
C13 N5 C14 C15 111.5(6) . . . . ? 
C12 N5 C14 C15 -68.5(7) . . . . ? 
O3 S1 C16 F1 -69.5(7) . . . . ? 
O1 S1 C16 F1 53.5(7) . . . . ? 
O2 S1 C16 F1 172.4(7) . . . . ? 
O3 S1 C16 F2 52.4(10) . . . . ? 
O1 S1 C16 F2 175.4(8) . . . . ? 
O2 S1 C16 F2 -65.8(10) . . . . ? 
O3 S1 C16 F3 171.7(7) . . . . ? 
O1 S1 C16 F3 -65.3(8) . . . . ? 
O2 S1 C16 F3 53.6(8) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    1.362 
_refine_diff_density_min   -0.713 
_refine_diff_density_rms    0.103 



