 
data_TMA-(CF3SO2)2N at 273K
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             TMA-(CF3SO2)2N
_chemical_formula_moiety          C6 H12 F6 N2 O4 S2
_chemical_formula_sum 
 'C6 H12 F6 N2 O4 S2' 
_chemical_formula_weight          354.29
 
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' 
 
_symmetry_cell_setting            'Triclinic'
_symmetry_space_group_name_H-M    'P-1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    8.343(2) 
_cell_length_b                    12.798(3) 
_cell_length_c                    13.793(4) 
_cell_angle_alpha                 91.360(4) 
_cell_angle_beta                  90.644(4) 
_cell_angle_gamma                 93.478(4) 
_cell_volume                      1469.5(7) 
_cell_formula_units_Z             4
_cell_measurement_temperature     273(2) 
_cell_measurement_reflns_used     1455
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'elongate plate'
_exptl_crystal_colour             'colorless'
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.601 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              720 
_exptl_absorpt_coefficient_mu     0.441 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       273(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEXII CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  8.333
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7573 
_diffrn_reflns_av_R_equivalents   0.0246 
_diffrn_reflns_av_sigmaI/netI     0.0630 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.48 
_diffrn_reflns_theta_max          25.78 
_reflns_number_total              5529 
_reflns_number_gt                 2771 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'APEX2 '
_computing_cell_refinement        'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction         'SAINT (Bruker AXS, 2004)'
_computing_structure_solution     SIR 2004' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   'ORTEP-III (Farrugia, 1997)'
 
_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)+(0.1210P)²+1.2498P] 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          5529 
_refine_ls_number_parameters      538 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1528 
_refine_ls_R_factor_gt            0.0803 
_refine_ls_wR_factor_ref          0.2577 
_refine_ls_wR_factor_gt           0.2088 
_refine_ls_goodness_of_fit_ref    1.020 
_refine_ls_restrained_S_all       1.020 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.6497(8) 0.7013(5) 0.0168(5) 0.0893(19) Uani 1 d . . . 
H1A H 0.6642 0.6517 0.0668 0.134 Uiso 1 calc R . . 
H1B H 0.7443 0.7476 0.0130 0.134 Uiso 1 calc R . . 
H1C H 0.6314 0.6647 -0.0442 0.134 Uiso 1 calc R . . 
C2 C 0.4878(10) 0.8400(6) -0.0376(6) 0.122(3) Uani 1 d . . . 
H2A H 0.4483 0.8039 -0.0957 0.184 Uiso 1 calc R . . 
H2B H 0.5891 0.8764 -0.0503 0.184 Uiso 1 calc R . . 
H2C H 0.4122 0.8894 -0.0170 0.184 Uiso 1 calc R . . 
C3 C 0.3620(8) 0.6920(5) 0.0443(6) 0.100(2) Uani 1 d . . . 
H3A H 0.3826 0.6341 0.0847 0.149 Uiso 1 calc R . . 
H3B H 0.3328 0.6663 -0.0198 0.149 Uiso 1 calc R . . 
H3C H 0.2758 0.7295 0.0709 0.149 Uiso 1 calc R . . 
C4 C 0.5353(10) 0.8173(7) 0.1339(5) 0.119(3) Uani 1 d . . . 
H4A H 0.5513 0.7668 0.1829 0.179 Uiso 1 calc R . . 
H4B H 0.4433 0.8557 0.1495 0.179 Uiso 1 calc R . . 
H4C H 0.6286 0.8648 0.1309 0.179 Uiso 1 calc R . . 
N1 N 0.5088(5) 0.7632(3) 0.0398(3) 0.0617(11) Uani 1 d . . . 
C11 C -0.1370(8) 0.3026(5) 0.5405(5) 0.0897(19) Uani 1 d . . . 
H11A H -0.1487 0.3195 0.4734 0.135 Uiso 1 calc R . . 
H11B H -0.1251 0.3661 0.5791 0.135 Uiso 1 calc R . . 
H11C H -0.2305 0.2618 0.5606 0.135 Uiso 1 calc R . . 
C12 C 0.1534(7) 0.3050(5) 0.5242(5) 0.0883(19) Uani 1 d . . . 
H12A H 0.1664 0.3671 0.5647 0.132 Uiso 1 calc R . . 
H12B H 0.1427 0.3243 0.4577 0.132 Uiso 1 calc R . . 
H12C H 0.2457 0.2644 0.5315 0.132 Uiso 1 calc R . . 
C13 C 0.0229(9) 0.2157(6) 0.6559(5) 0.105(2) Uiso 1 d . . . 
H13A H 0.0306 0.2789 0.6950 0.158 Uiso 1 calc R . . 
H13B H 0.1180 0.1782 0.6651 0.158 Uiso 1 calc R . . 
H13C H -0.0694 0.1728 0.6748 0.158 Uiso 1 calc R . . 
C14 C -0.0123(9) 0.1463(5) 0.4917(6) 0.104(2) Uani 1 d . . . 
H14A H -0.1078 0.1061 0.5097 0.156 Uiso 1 calc R . . 
H14B H 0.0792 0.1053 0.5001 0.156 Uiso 1 calc R . . 
H14C H -0.0210 0.1653 0.4250 0.156 Uiso 1 calc R . . 
N11 N 0.0069(5) 0.2418(3) 0.5533(3) 0.0617(11) Uani 1 d . . . 
C21 C 0.5067(10) 1.0848(6) 0.3366(5) 0.0847(19) Uani 1 d . . . 
N21 N 0.4039(10) 0.9942(8) 0.4986(6) 0.073(3) Uani 0.50 d P . . 
O21A O 0.6672(13) 0.9470(10) 0.4213(9) 0.112(4) Uani 0.50 d P . . 
O21B O 0.6372(15) 0.9107(9) 0.3508(9) 0.116(4) Uani 0.50 d P . . 
O22A O 0.397(2) 0.8955(11) 0.3484(8) 0.135(6) Uani 0.50 d P . . 
O22B O 0.3634(15) 0.9211(11) 0.4032(9) 0.115(4) Uani 0.50 d P . . 
F21A F 0.595(3) 1.1598(16) 0.3795(17) 0.148(8) Uani 0.50 d P . . 
F21B F 0.644(3) 1.1375(17) 0.3365(14) 0.130(7) Uani 0.50 d P . . 
F22A F 0.561(2) 1.065(2) 0.2533(14) 0.155(7) Uani 0.50 d P . . 
F22B F 0.468(2) 1.0608(18) 0.2426(13) 0.126(6) Uani 0.50 d P . . 
F23A F 0.370(3) 1.121(2) 0.3282(16) 0.141(10) Uani 0.50 d P . . 
F23B F 0.398(3) 1.1430(16) 0.3712(17) 0.145(11) Uani 0.50 d P . . 
S21 S 0.5097(2) 0.96540(12) 0.40427(10) 0.0728(5) Uani 1 d . . . 
C31 C 0.0049(10) 1.0744(7) 0.1729(5) 0.090(2) Uani 1 d . . . 
N31 N 0.0889(10) 1.0252(8) -0.0012(6) 0.070(2) Uani 0.50 d P . . 
O31A O -0.0923(18) 0.9022(12) 0.1001(11) 0.121(5) Uani 0.50 d P . . 
O31B O -0.016(3) 0.8683(14) 0.1354(12) 0.156(8) Uani 0.50 d P . . 
O32A O 0.1907(17) 0.9327(11) 0.1366(9) 0.130(5) Uani 0.50 d P . . 
O32B O 0.1997(10) 0.9670(10) 0.0629(9) 0.107(3) Uani 0.50 d P . . 
F31A F -0.115(2) 1.1248(12) 0.1488(13) 0.116(6) Uani 0.50 d P . . 
F31B F -0.144(3) 1.070(2) 0.1881(17) 0.183(10) Uani 0.50 d P . . 
F32A F -0.013(2) 1.0451(16) 0.2641(12) 0.119(6) Uani 0.50 d P . . 
F32B F 0.077(2) 1.053(2) 0.2516(14) 0.156(8) Uani 0.50 d P . . 
F33A F 0.1300(16) 1.1484(12) 0.1828(11) 0.104(4) Uani 0.50 d P . . 
F33B F 0.060(3) 1.1510(13) 0.1320(14) 0.180(9) Uani 0.50 d P . . 
S31 S 0.0402(2) 0.96356(13) 0.09029(11) 0.0775(5) Uani 1 d . . . 
C41 C 0.5077(12) 0.5488(9) 0.6570(7) 0.121(3) Uani 1 d . . . 
C42 C -0.0059(11) 0.5498(11) 0.8494(7) 0.107(3) Uani 1 d . . . 
N41A N 0.2651(11) 0.5985(8) 0.7696(7) 0.066(3) Uani 0.59(2) d P . . 
N41B N 0.207(3) 0.5048(14) 0.7228(14) 0.149(12) Uani 0.41(2) d P . . 
O41A O 0.3339(11) 0.4076(5) 0.7414(6) 0.131(4) Uani 0.719(15) d P . . 
O41B O 0.463(5) 0.497(3) 0.831(2) 0.104(12) Uani 0.281(15) d P . . 
O42A O 0.500(2) 0.5274(13) 0.8438(11) 0.115(5) Uani 0.719(15) d P . . 
O42B O 0.398(6) 0.604(3) 0.7636(18) 0.20(2) Uani 0.281(15) d P . . 
O43A O 0.0434(10) 0.5058(6) 0.6701(6) 0.113(3) Uani 0.759(15) d P . . 
O43B O -0.005(6) 0.604(8) 0.674(3) 0.33(5) Uani 0.241(15) d P . . 
O44A O 0.0427(14) 0.6856(6) 0.7151(7) 0.115(4) Uani 0.759(15) d P . . 
O44B O 0.216(4) 0.664(3) 0.797(3) 0.152(14) Uani 0.241(15) d P . . 
F41 F 0.4258(9) 0.5647(9) 0.5840(4) 0.237(5) Uani 1 d . . . 
F42 F 0.6260(9) 0.4952(8) 0.6435(5) 0.229(4) Uani 1 d . . . 
F43 F 0.5832(10) 0.6360(8) 0.6754(8) 0.240(5) Uani 1 d . . . 
F44A F 0.011(6) 0.459(2) 0.871(3) 0.27(3) Uani 0.50 d P . . 
F44B F -0.122(4) 0.499(3) 0.838(3) 0.30(2) Uani 0.50 d P . . 
F45A F -0.1600(19) 0.566(2) 0.8350(13) 0.174(10) Uani 0.50 d P . . 
F45B F -0.050(6) 0.613(3) 0.895(2) 0.30(3) Uani 0.50 d P . . 
F46A F 0.0351(17) 0.6218(17) 0.9177(10) 0.130(8) Uani 0.50 d P . . 
F46B F 0.080(4) 0.487(3) 0.8984(17) 0.217(17) Uani 0.50 d P . . 
S41 S 0.3945(2) 0.5117(2) 0.76202(17) 0.0983(7) Uani 1 d . . . 
S42 S 0.0960(2) 0.58706(17) 0.73836(13) 0.0902(6) Uani 1 d . . . 
 
 
_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 
C1 N1 1.490(7) . ? 
C2 N1 1.485(8) . ? 
C3 N1 1.485(7) . ? 
C4 N1 1.464(7) . ? 
C11 N11 1.481(7) . ? 
C12 N11 1.489(7) . ? 
C13 N11 1.469(8) . ? 
C14 N11 1.471(8) . ? 
C21 F23A 1.26(2) . ? 
C21 F22A 1.27(2) . ? 
C21 F21B 1.29(2) . ? 
C21 F23B 1.30(2) . ? 
C21 F21A 1.30(2) . ? 
C21 F22B 1.36(2) . ? 
C21 S21 1.811(7) . ? 
N21 O21A 1.473(15) 2_676 ? 
N21 S21 1.576(9) 2_676 ? 
N21 N21 1.601(16) 2_676 ? 
N21 O22B 1.617(16) . ? 
N21 S21 1.627(9) . ? 
O21A O21B 1.088(13) . ? 
O21A S21 1.368(10) . ? 
O21A N21 1.473(15) 2_676 ? 
O21B S21 1.501(11) . ? 
O22A O22B 0.873(14) . ? 
O22A S21 1.460(13) . ? 
O22B S21 1.314(11) . ? 
F21A F21B 0.78(3) . ? 
F21A F23B 1.65(3) . ? 
F21B F22A 1.58(3) . ? 
F22A F22B 0.789(19) . ? 
F22B F23A 1.64(3) . ? 
F23A F23B 0.68(3) . ? 
S21 N21 1.576(9) 2_676 ? 
C31 F33B 1.212(17) . ? 
C31 F31B 1.26(2) . ? 
C31 F31A 1.270(17) . ? 
C31 F32B 1.28(2) . ? 
C31 F32A 1.329(19) . ? 
C31 F33A 1.369(18) . ? 
C31 S31 1.838(7) . ? 
N31 O32B 1.511(15) . ? 
N31 S31 1.549(9) . ? 
N31 N31 1.582(16) 2_575 ? 
N31 S31 1.640(9) 2_575 ? 
N31 O31A 1.669(18) 2_575 ? 
O31A O31B 0.932(19) . ? 
O31A S31 1.326(12) . ? 
O31A N31 1.669(18) 2_575 ? 
O31B S31 1.437(18) . ? 
O32A O32B 1.118(14) . ? 
O32A S31 1.481(11) . ? 
O32B S31 1.385(9) . ? 
F31A F31B 0.92(2) . ? 
F31A F33B 1.51(3) . ? 
F31B F32A 1.56(3) . ? 
F32A F32B 0.772(19) . ? 
F32B F33A 1.61(3) . ? 
F33A F33B 0.91(2) . ? 
S31 N31 1.640(9) 2_575 ? 
C41 F41 1.238(10) . ? 
C41 F42 1.248(9) . ? 
C41 F43 1.268(12) . ? 
C41 S41 1.795(9) . ? 
C41 O42B 1.89(3) . ? 
C42 F45B 1.09(3) . ? 
C42 F44B 1.14(3) . ? 
C42 F44A 1.22(3) . ? 
C42 F46B 1.31(3) . ? 
C42 F45A 1.33(2) . ? 
C42 F46A 1.328(19) . ? 
C42 S42 1.820(9) . ? 
N41A O44B 1.02(4) . ? 
N41A O42B 1.11(4) . ? 
N41A N41B 1.405(19) . ? 
N41A S42 1.469(10) . ? 
N41A S41 1.598(11) . ? 
N41B S42 1.46(2) . ? 
N41B O43A 1.54(2) . ? 
N41B S41 1.64(2) . ? 
N41B O41A 1.70(2) . ? 
O41A S41 1.418(7) . ? 
O41B O42A 0.52(5) . ? 
O41B S41 1.13(3) . ? 
O41B O42B 1.78(4) . ? 
O42A S41 1.428(14) . ? 
O42A O42B 1.75(3) . ? 
O42B S41 1.18(3) . ? 
O42B O44B 1.80(5) . ? 
O43A O43B 1.34(8) . ? 
O43A S42 1.431(6) . ? 
O43B O44A 1.22(10) . ? 
O43B S42 1.25(3) . ? 
O44A S42 1.405(8) . ? 
O44B S42 1.56(4) . ? 
F44A F46B 0.75(8) . ? 
F44A F44B 1.34(4) . ? 
F44B F45A 0.93(5) . ? 
F44B F45B 1.71(6) . ? 
F45A F45B 1.33(6) . ? 
F45B F46A 0.77(6) . ? 
 
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 N1 C3 109.1(5) . . ? 
C4 N1 C2 110.4(6) . . ? 
C3 N1 C2 109.1(5) . . ? 
C4 N1 C1 109.5(5) . . ? 
C3 N1 C1 109.6(5) . . ? 
C2 N1 C1 109.1(5) . . ? 
C13 N11 C14 110.9(5) . . ? 
C13 N11 C11 109.0(5) . . ? 
C14 N11 C11 108.5(5) . . ? 
C13 N11 C12 108.8(5) . . ? 
C14 N11 C12 109.4(5) . . ? 
C11 N11 C12 110.1(5) . . ? 
F23A C21 F22A 109.6(14) . . ? 
F23A C21 F21B 126.9(16) . . ? 
F22A C21 F21B 76.3(12) . . ? 
F23A C21 F23B 31.1(13) . . ? 
F22A C21 F23B 135.6(14) . . ? 
F21B C21 F23B 109.7(16) . . ? 
F23A C21 F21A 104.8(16) . . ? 
F22A C21 F21A 109.9(15) . . ? 
F21B C21 F21A 35.0(13) . . ? 
F23B C21 F21A 78.8(16) . . ? 
F23A C21 F22B 77.8(13) . . ? 
F22A C21 F22B 34.8(9) . . ? 
F21B C21 F22B 106.6(13) . . ? 
F23B C21 F22B 108.0(14) . . ? 
F21A C21 F22B 133.8(13) . . ? 
F23A C21 S21 114.5(13) . . ? 
F22A C21 S21 107.2(13) . . ? 
F21B C21 S21 113.3(12) . . ? 
F23B C21 S21 109.7(10) . . ? 
F21A C21 S21 110.8(8) . . ? 
F22B C21 S21 109.4(11) . . ? 
O21A N21 S21 53.2(6) 2_676 2_676 ? 
O21A N21 N21 112.1(10) 2_676 2_676 ? 
S21 N21 N21 61.6(6) 2_676 2_676 ? 
O21A N21 O22B 144.2(9) 2_676 . ? 
S21 N21 O22B 158.9(9) 2_676 . ? 
N21 N21 O22B 103.6(10) 2_676 . ? 
O21A N21 S21 162.0(8) 2_676 . ? 
S21 N21 S21 120.1(5) 2_676 . ? 
N21 N21 S21 58.4(6) 2_676 . ? 
O22B N21 S21 47.8(5) . . ? 
O21B O21A S21 74.4(10) . . ? 
O21B O21A N21 141.6(12) . 2_676 ? 
S21 O21A N21 67.3(6) . 2_676 ? 
O21A O21B S21 61.4(8) . . ? 
O22B O22A S21 62.8(12) . . ? 
O22A O22B S21 81.0(16) . . ? 
O22A O22B N21 147.6(18) . . ? 
S21 O22B N21 66.5(6) . . ? 
F21B F21A C21 72(3) . . ? 
F21B F21A F23B 117(4) . . ? 
C21 F21A F23B 50.5(11) . . ? 
F21A F21B C21 73(3) . . ? 
F21A F21B F22A 122(4) . . ? 
C21 F21B F22A 51.1(11) . . ? 
F22B F22A C21 79(3) . . ? 
F22B F22A F21B 124(4) . . ? 
C21 F22A F21B 52.6(11) . . ? 
F22A F22B C21 66(3) . . ? 
F22A F22B F23A 111(4) . . ? 
C21 F22B F23A 48.4(10) . . ? 
F23B F23A C21 78(3) . . ? 
F23B F23A F22B 130(4) . . ? 
C21 F23A F22B 53.8(11) . . ? 
F23A F23B C21 71(4) . . ? 
F23A F23B F21A 114(5) . . ? 
C21 F23B F21A 50.8(13) . . ? 
O22B S21 O21A 143.3(8) . . ? 
O22B S21 O22A 36.2(7) . . ? 
O21A S21 O22A 124.6(9) . . ? 
O22B S21 O21B 118.0(9) . . ? 
O21A S21 O21B 44.3(6) . . ? 
O22A S21 O21B 85.1(8) . . ? 
O22B S21 N21 121.9(7) . 2_676 ? 
O21A S21 N21 59.6(7) . 2_676 ? 
O22A S21 N21 152.9(6) . 2_676 ? 
O21B S21 N21 103.8(6) . 2_676 ? 
O22B S21 N21 65.7(7) . . ? 
O21A S21 N21 116.6(6) . . ? 
O22A S21 N21 101.9(7) . . ? 
O21B S21 N21 155.0(6) . . ? 
N21 S21 N21 59.9(5) 2_676 . ? 
O22B S21 C21 108.0(6) . . ? 
O21A S21 C21 107.2(5) . . ? 
O22A S21 C21 101.8(6) . . ? 
O21B S21 C21 100.3(5) . . ? 
N21 S21 C21 101.6(5) 2_676 . ? 
N21 S21 C21 101.6(4) . . ? 
F33B C31 F31B 116.6(19) . . ? 
F33B C31 F31A 74.6(15) . . ? 
F31B C31 F31A 42.4(11) . . ? 
F33B C31 F32B 115.3(17) . . ? 
F31B C31 F32B 108.4(15) . . ? 
F31A C31 F32B 137.0(13) . . ? 
F33B C31 F32A 136.4(14) . . ? 
F31B C31 F32A 74.1(13) . . ? 
F31A C31 F32A 108.6(12) . . ? 
F32B C31 F32A 34.4(9) . . ? 
F33B C31 F33A 40.6(13) . . ? 
F31B C31 F33A 136.3(14) . . ? 
F31A C31 F33A 105.1(12) . . ? 
F32B C31 F33A 74.8(13) . . ? 
F32A C31 F33A 101.0(12) . . ? 
F33B C31 S31 105.0(8) . . ? 
F31B C31 S31 106.2(11) . . ? 
F31A C31 S31 113.6(8) . . ? 
F32B C31 S31 104.1(12) . . ? 
F32A C31 S31 112.2(11) . . ? 
F33A C31 S31 115.3(8) . . ? 
O32B N31 S31 53.8(5) . . ? 
O32B N31 N31 111.2(10) . 2_575 ? 
S31 N31 N31 63.2(6) . 2_575 ? 
O32B N31 S31 155.0(8) . 2_575 ? 
S31 N31 S31 120.6(5) . 2_575 ? 
N31 N31 S31 57.4(6) 2_575 2_575 ? 
O32B N31 O31A 140.7(9) . 2_575 ? 
S31 N31 O31A 165.4(9) . 2_575 ? 
N31 N31 O31A 104.1(9) 2_575 2_575 ? 
S31 N31 O31A 47.3(5) 2_575 2_575 ? 
O31B O31A S31 76.8(18) . . ? 
O31B O31A N31 135(2) . 2_575 ? 
S31 O31A N31 65.2(6) . 2_575 ? 
O31A O31B S31 64.0(14) . . ? 
O32B O32A S31 62.6(7) . . ? 
O32A O32B S31 71.6(9) . . ? 
O32A O32B N31 135.0(11) . . ? 
S31 O32B N31 64.5(5) . . ? 
F31B F31A C31 68(2) . . ? 
F31B F31A F33B 119(3) . . ? 
C31 F31A F33B 50.9(11) . . ? 
F31A F31B C31 69.3(19) . . ? 
F31A F31B F32A 114(3) . . ? 
C31 F31B F32A 54.9(11) . . ? 
F32B F32A C31 69(2) . . ? 
F32B F32A F31B 120(3) . . ? 
C31 F32A F31B 51.0(10) . . ? 
F32A F32B C31 76(3) . . ? 
F32A F32B F33A 117(4) . . ? 
C31 F32B F33A 55.1(11) . . ? 
F33B F33A C31 60.4(17) . . ? 
F33B F33A F32B 110(2) . . ? 
C31 F33A F32B 50.1(9) . . ? 
F33A F33B C31 79(2) . . ? 
F33A F33B F31A 119(3) . . ? 
C31 F33B F31A 54.4(11) . . ? 
O31A S31 O32B 144.9(9) . . ? 
O31A S31 O31B 39.2(9) . . ? 
O32B S31 O31B 114.8(11) . . ? 
O31A S31 O32A 118.5(9) . . ? 
O32B S31 O32A 45.8(6) . . ? 
O31B S31 O32A 79.4(10) . . ? 
O31A S31 N31 126.1(8) . . ? 
O32B S31 N31 61.7(7) . . ? 
O31B S31 N31 150.7(8) . . ? 
O32A S31 N31 106.9(7) . . ? 
O31A S31 N31 67.5(8) . 2_575 ? 
O32B S31 N31 114.9(6) . 2_575 ? 
O31B S31 N31 103.5(8) . 2_575 ? 
O32A S31 N31 156.0(6) . 2_575 ? 
N31 S31 N31 59.4(5) . 2_575 ? 
O31A S31 C31 102.4(8) . . ? 
O32B S31 C31 110.2(5) . . ? 
O31B S31 C31 108.7(9) . . ? 
O32A S31 C31 97.2(5) . . ? 
N31 S31 C31 99.0(5) . . ? 
N31 S31 C31 104.1(4) 2_575 . ? 
F41 C41 F42 115.8(9) . . ? 
F41 C41 F43 104.3(10) . . ? 
F42 C41 F43 98.1(10) . . ? 
F41 C41 S41 114.9(7) . . ? 
F42 C41 S41 113.2(7) . . ? 
F43 C41 S41 108.4(8) . . ? 
F41 C41 O42B 106.4(14) . . ? 
F42 C41 O42B 137.4(14) . . ? 
F43 C41 O42B 76.0(15) . . ? 
S41 C41 O42B 37.4(9) . . ? 
F45B C42 F44B 100(3) . . ? 
F45B C42 F44A 128(2) . . ? 
F44B C42 F44A 69(2) . . ? 
F45B C42 F46B 113(2) . . ? 
F44B C42 F46B 101(3) . . ? 
F44A C42 F46B 34(4) . . ? 
F45B C42 F45A 66(3) . . ? 
F44B C42 F45A 43(2) . . ? 
F44A C42 F45A 111(3) . . ? 
F46B C42 F45A 138.1(19) . . ? 
F45B C42 F46A 36(3) . . ? 
F44B C42 F46A 131(3) . . ? 
F44A C42 F46A 116(3) . . ? 
F46B C42 F46A 86(2) . . ? 
F45A C42 F46A 101.6(15) . . ? 
F45B C42 S42 117.0(18) . . ? 
F44B C42 S42 114(2) . . ? 
F44A C42 S42 113.3(15) . . ? 
F46B C42 S42 110.1(12) . . ? 
F45A C42 S42 106.2(11) . . ? 
F46A C42 S42 108.1(10) . . ? 
O44B N41A O42B 115(3) . . ? 
O44B N41A N41B 136(2) . . ? 
O42B N41A N41B 108(2) . . ? 
O44B N41A S42 75(2) . . ? 
O42B N41A S42 158.6(18) . . ? 
N41B N41A S42 61.0(10) . . ? 
O44B N41A S41 156(2) . . ? 
O42B N41A S41 47.8(18) . . ? 
N41B N41A S41 66.1(11) . . ? 
S42 N41A S41 126.9(6) . . ? 
N41A N41B S42 61.6(9) . . ? 
N41A N41B O43A 116.9(14) . . ? 
S42 N41B O43A 56.9(8) . . ? 
N41A N41B S41 62.6(9) . . ? 
S42 N41B S41 124.1(11) . . ? 
O43A N41B S41 170.3(17) . . ? 
N41A N41B O41A 110.9(14) . . ? 
S42 N41B O41A 162.8(15) . . ? 
O43A N41B O41A 132.1(11) . . ? 
S41 N41B O41A 50.1(7) . . ? 
S41 O41A N41B 62.8(7) . . ? 
O42A O41B S41 116(4) . . ? 
O42A O41B O42B 78(4) . . ? 
S41 O41B O42B 40.6(16) . . ? 
O41B O42A S41 45(3) . . ? 
O41B O42A O42B 86(4) . . ? 
S41 O42A O42B 42.3(15) . . ? 
N41A O42B S41 88(3) . . ? 
N41A O42B O42A 115.1(18) . . ? 
S41 O42B O42A 54.2(13) . . ? 
N41A O42B O41B 104(2) . . ? 
S41 O42B O41B 38.2(15) . . ? 
O42A O42B O41B 16.8(15) . . ? 
N41A O42B O44B 30.9(16) . . ? 
S41 O42B O44B 117(3) . . ? 
O42A O42B O44B 121.9(16) . . ? 
O41B O42B O44B 120(2) . . ? 
N41A O42B C41 123(3) . . ? 
S41 O42B C41 67.1(16) . . ? 
O42A O42B C41 91.2(18) . . ? 
O41B O42B C41 87(2) . . ? 
O44B O42B C41 143(3) . . ? 
O43B O43A S42 53(2) . . ? 
O43B O43A N41B 108(3) . . ? 
S42 O43A N41B 58.7(7) . . ? 
O44A O43B S42 69(4) . . ? 
O44A O43B O43A 135(3) . . ? 
S42 O43B O43A 67(3) . . ? 
O43B O44A S42 56.2(18) . . ? 
N41A O44B S42 65(2) . . ? 
N41A O44B O42B 34(2) . . ? 
S42 O44B O42B 98(3) . . ? 
F46B F44A C42 79(4) . . ? 
F46B F44A F44B 128(5) . . ? 
C42 F44A F44B 52.8(16) . . ? 
F45A F44B C42 79(3) . . ? 
F45A F44B F44A 135(5) . . ? 
C42 F44B F44A 59(2) . . ? 
F45A F44B F45B 51(3) . . ? 
C42 F44B F45B 38.9(16) . . ? 
F44A F44B F45B 85(3) . . ? 
F44B F45A C42 58(2) . . ? 
F44B F45A F45B 97(3) . . ? 
C42 F45A F45B 48.5(11) . . ? 
F46A F45B C42 89(3) . . ? 
F46A F45B F45A 154(4) . . ? 
C42 F45B F45A 65(3) . . ? 
F46A F45B F44B 125(3) . . ? 
C42 F45B F44B 41.0(18) . . ? 
F45A F45B F44B 33(2) . . ? 
F45B F46A C42 55(3) . . ? 
F44A F46B C42 67(3) . . ? 
O41B S41 O42B 101(3) . . ? 
O41B S41 O41A 98.1(19) . . ? 
O42B S41 O41A 158(2) . . ? 
O41B S41 O42A 19(2) . . ? 
O42B S41 O42A 83(2) . . ? 
O41A S41 O42A 116.7(7) . . ? 
O41B S41 N41A 116(2) . . ? 
O42B S41 N41A 44(2) . . ? 
O41A S41 N41A 116.5(5) . . ? 
O42A S41 N41A 107.3(8) . . ? 
O41B S41 N41B 138(2) . . ? 
O42B S41 N41B 91(2) . . ? 
O41A S41 N41B 67.1(7) . . ? 
O42A S41 N41B 146.3(10) . . ? 
N41A S41 N41B 51.4(7) . . ? 
O41B S41 C41 118(2) . . ? 
O42B S41 C41 75.5(13) . . ? 
O41A S41 C41 104.9(6) . . ? 
O42A S41 C41 106.9(8) . . ? 
N41A S41 C41 103.3(5) . . ? 
N41B S41 C41 103.7(9) . . ? 
O43B S42 O44A 54(4) . . ? 
O43B S42 O43A 60(4) . . ? 
O44A S42 O43A 113.3(6) . . ? 
O43B S42 N41B 119(4) . . ? 
O44A S42 N41B 149.7(10) . . ? 
O43A S42 N41B 64.5(8) . . ? 
O43B S42 N41A 147(3) . . ? 
O44A S42 N41A 109.5(6) . . ? 
O43A S42 N41A 120.1(5) . . ? 
N41B S42 N41A 57.4(9) . . ? 
O43B S42 O44B 131(5) . . ? 
O44A S42 O44B 77.4(13) . . ? 
O43A S42 O44B 158.1(16) . . ? 
N41B S42 O44B 96.4(17) . . ? 
N41A S42 O44B 39.2(14) . . ? 
O43B S42 C42 110(2) . . ? 
O44A S42 C42 106.1(6) . . ? 
O43A S42 C42 103.6(5) . . ? 
N41B S42 C42 103.6(10) . . ? 
N41A S42 C42 102.6(5) . . ? 
O44B S42 C42 90.8(13) . . ? 
 
_diffrn_measured_fraction_theta_max    0.979 
_diffrn_reflns_theta_full              25.78 
_diffrn_measured_fraction_theta_full   0.979 
_refine_diff_density_max    0.568 
_refine_diff_density_min   -0.372 
_refine_diff_density_rms    0.065 
