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[1]C8-NDTI.cif
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data_C8-NDTI
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common C8-NDTI
_chemical_melting_point 287-288
_chemical_formula_moiety 'C34 H38 N2 O4 S2'
_chemical_formula_sum
'C34 H38 N2 O4 S2'
_chemical_formula_weight 602.78
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'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
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'
_cell_length_a 16.91(2)
_cell_length_b 5.089(6)
_cell_length_c 18.16(2)
_cell_angle_alpha 90.00
_cell_angle_beta 108.224(17)
_cell_angle_gamma 90.00
_cell_volume 1485(3)
_cell_formula_units_Z 2
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.01
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.348
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 640
_exptl_absorpt_coefficient_mu 0.222
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min 0.9569
_exptl_absorpt_correction_T_max 0.9978
_exptl_absorpt_process_details ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 7949
_diffrn_reflns_av_R_equivalents 0.0896
_diffrn_reflns_av_sigmaI/netI 0.1450
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -4
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_theta_min 2.30
_diffrn_reflns_theta_max 27.85
_reflns_number_total 3420
_reflns_number_gt 1493
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 3420
_refine_ls_number_parameters 187
_refine_ls_number_restraints 2
_refine_ls_R_factor_all 0.1838
_refine_ls_R_factor_gt 0.0700
_refine_ls_wR_factor_ref 0.2246
_refine_ls_wR_factor_gt 0.1715
_refine_ls_goodness_of_fit_ref 0.989
_refine_ls_restrained_S_all 0.988
_refine_ls_shift/su_max 0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5173(3) 0.6654(7) 0.6065(2) 0.0373(11) Uani 1 1 d D . .
C2 C 0.5882(3) 0.6313(7) 0.5798(2) 0.0388(11) Uani 1 1 d . A .
C3 C 0.6378(5) 0.4047(11) 0.6236(4) 0.0440(5) Uani 0.850(3) 1 d P A 2
H21 H 0.6841 0.3337 0.6136 0.053 Uiso 0.850(3) 1 calc PR A 2
C4 C 0.6079(3) 0.3187(8) 0.6776(2) 0.0487(12) Uani 1 1 d . . .
H20 H 0.6219 0.1724 0.7098 0.058 Uiso 1 1 calc R A 1
C5 C 0.5961(3) 0.7886(7) 0.5204(2) 0.0379(10) Uani 1 1 d . . .
C6 C 0.5355(3) 0.9845(7) 0.4866(2) 0.0349(10) Uani 1 1 d . . .
C7 C 0.5436(3) 1.1450(7) 0.4268(2) 0.0339(10) Uani 1 1 d . . .
C8 C 0.6167(3) 1.1204(7) 0.4003(2) 0.0385(11) Uani 1 1 d . A .
C9 C 0.6692(3) 0.7552(8) 0.4918(2) 0.0472(12) Uani 1 1 d . A .
O1 O 0.7215(2) 0.5814(6) 0.51555(17) 0.0586(9) Uani 1 1 d . . .
O2 O 0.62524(18) 1.2568(5) 0.34795(15) 0.0441(8) Uani 1 1 d . . .
N1 N 0.6773(2) 0.9358(6) 0.43688(19) 0.0402(9) Uani 1 1 d . . .
S1 S 0.51585(13) 0.4551(3) 0.68092(10) 0.0440(5) Uani 0.850(3) 1 d P A 2
C10 C 0.7525(3) 0.9229(10) 0.4126(2) 0.0499(12) Uani 1 1 d . A .
H3 H 0.7976 0.8479 0.4543 0.060 Uiso 1 1 calc R . .
H4 H 0.7686 1.0998 0.4034 0.060 Uiso 1 1 calc R . .
C11 C 0.7404(3) 0.7596(8) 0.3395(2) 0.0453(11) Uiso 1 1 d . . .
H5 H 0.7288 0.5792 0.3499 0.054 Uiso 1 1 calc R A .
H6 H 0.6926 0.8260 0.2988 0.054 Uiso 1 1 calc R . .
C12 C 0.8154(3) 0.7645(11) 0.3113(3) 0.0568(13) Uani 1 1 d . A .
H7 H 0.8249 0.9438 0.2981 0.068 Uiso 1 1 calc R . .
H8 H 0.8638 0.7091 0.3533 0.068 Uiso 1 1 calc R . .
C13 C 0.8072(3) 0.5918(10) 0.2421(3) 0.0549(13) Uani 1 1 d . . .
H9 H 0.7568 0.6413 0.2015 0.066 Uiso 1 1 calc R A .
H10 H 0.8002 0.4119 0.2565 0.066 Uiso 1 1 calc R . .
C14 C 0.8785(3) 0.5986(12) 0.2086(3) 0.0732(17) Uani 1 1 d . A .
H11 H 0.8829 0.7762 0.1908 0.088 Uiso 1 1 calc R . .
H12 H 0.9294 0.5616 0.2501 0.088 Uiso 1 1 calc R . .
C15 C 0.8740(3) 0.4170(12) 0.1439(3) 0.0693(16) Uani 1 1 d . . .
H13 H 0.8216 0.4483 0.1036 0.083 Uiso 1 1 calc R A .
H14 H 0.8721 0.2392 0.1626 0.083 Uiso 1 1 calc R . .
C16 C 0.9411(3) 0.4283(13) 0.1077(3) 0.0778(18) Uani 1 1 d . A .
H15 H 0.9390 0.6000 0.0840 0.093 Uiso 1 1 calc R . .
H16 H 0.9939 0.4160 0.1488 0.093 Uiso 1 1 calc R . .
C17 C 0.9408(3) 0.2286(12) 0.0488(3) 0.0861(19) Uani 1 1 d . . .
H17 H 0.9621 0.0659 0.0740 0.129 Uiso 1 1 calc R A .
H18 H 0.9751 0.2872 0.0188 0.129 Uiso 1 1 calc R . .
H19 H 0.8849 0.2029 0.0153 0.129 Uiso 1 1 calc R . .
C18 C 0.535(3) 0.472(8) 0.670(2) 0.0440(5) Uani 0.150(3) 1 d PD A 1
H24 H 0.5011 0.4507 0.7012 0.053 Uiso 0.150(3) 1 calc PR A 1
S2 S 0.6671(6) 0.4277(16) 0.6231(5) 0.0440(5) Uani 0.150(3) 1 d P A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.071(3) 0.0223(17) 0.0232(19) -0.0028(15) 0.022(2) 0.0022(19)
C2 0.066(3) 0.0258(18) 0.028(2) 0.0023(15) 0.020(2) 0.0129(19)
C3 0.0843(14) 0.0247(5) 0.0294(7) 0.0057(5) 0.0271(7) 0.0056(7)
C4 0.083(4) 0.034(2) 0.033(2) 0.0107(18) 0.023(2) 0.022(2)
C5 0.060(3) 0.031(2) 0.028(2) -0.0004(16) 0.020(2) 0.0085(19)
C6 0.059(3) 0.0253(18) 0.0247(19) 0.0037(15) 0.020(2) 0.0040(18)
C7 0.057(3) 0.0231(17) 0.027(2) -0.0019(15) 0.021(2) 0.0015(18)
C8 0.063(3) 0.030(2) 0.029(2) -0.0047(16) 0.023(2) -0.0025(19)
C9 0.069(4) 0.048(2) 0.027(2) 0.0012(19) 0.020(2) 0.013(2)
O1 0.079(3) 0.065(2) 0.0389(18) 0.0117(15) 0.0287(17) 0.0300(18)
O2 0.074(2) 0.0341(14) 0.0299(15) -0.0013(12) 0.0252(15) -0.0077(14)
N1 0.048(2) 0.0451(19) 0.0340(19) -0.0016(16) 0.0226(17) 0.0055(18)
S1 0.0843(14) 0.0247(5) 0.0294(7) 0.0057(5) 0.0271(7) 0.0056(7)
C10 0.048(3) 0.071(3) 0.035(2) -0.003(2) 0.020(2) -0.001(2)
C12 0.038(3) 0.092(4) 0.047(3) -0.013(3) 0.022(2) -0.005(3)
C13 0.047(3) 0.077(3) 0.049(3) -0.012(2) 0.029(2) -0.004(3)
C14 0.052(4) 0.119(5) 0.056(3) -0.030(3) 0.027(3) -0.008(3)
C15 0.054(4) 0.105(4) 0.055(3) -0.016(3) 0.027(3) 0.005(3)
C16 0.057(4) 0.129(5) 0.056(3) -0.022(3) 0.030(3) 0.008(3)
C17 0.073(4) 0.124(5) 0.071(4) -0.014(4) 0.037(3) 0.018(4)
C18 0.0843(14) 0.0247(5) 0.0294(7) 0.0057(5) 0.0271(7) 0.0056(7)
S2 0.0843(14) 0.0247(5) 0.0294(7) 0.0057(5) 0.0271(7) 0.0056(7)
_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 C7 1.402(5) 3_676 ?
C1 C2 1.439(6) . ?
C1 C18 1.469(14) . ?
C1 S1 1.729(4) . ?
C2 C5 1.383(5) . ?
C2 C3 1.499(7) . ?
C2 S2 1.678(10) . ?
C3 C4 1.312(7) . ?
C3 H21 0.9300 . ?
C4 C18 1.43(5) . ?
C4 S2 1.706(9) . ?
C4 S1 1.722(5) . ?
C4 H20 0.9300 . ?
C5 C6 1.424(5) . ?
C5 C9 1.492(6) . ?
C6 C7 1.400(5) . ?
C6 C6 1.438(8) 3_676 ?
C7 C1 1.402(5) 3_676 ?
C7 C8 1.466(6) . ?
C8 O2 1.221(4) . ?
C8 N1 1.396(5) . ?
C9 O1 1.229(5) . ?
C9 N1 1.394(5) . ?
N1 C10 1.472(5) . ?
C10 C11 1.524(6) . ?
C10 H3 0.9700 . ?
C10 H4 0.9700 . ?
C11 C12 1.509(6) . ?
C11 H5 0.9700 . ?
C11 H6 0.9700 . ?
C12 C13 1.505(6) . ?
C12 H7 0.9700 . ?
C12 H8 0.9700 . ?
C13 C14 1.511(6) . ?
C13 H9 0.9700 . ?
C13 H10 0.9700 . ?
C14 C15 1.477(7) . ?
C14 H11 0.9700 . ?
C14 H12 0.9700 . ?
C15 C16 1.480(6) . ?
C15 H13 0.9700 . ?
C15 H14 0.9700 . ?
C16 C17 1.475(7) . ?
C16 H15 0.9700 . ?
C16 H16 0.9700 . ?
C17 H17 0.9600 . ?
C17 H18 0.9600 . ?
C17 H19 0.9600 . ?
C18 H24 0.9300 . ?
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
C7 C1 C2 120.9(3) 3_676 . ?
C7 C1 C18 138(2) 3_676 . ?
C2 C1 C18 101(2) . . ?
C7 C1 S1 125.1(3) 3_676 . ?
C2 C1 S1 114.0(3) . . ?
C18 C1 S1 13(2) . . ?
C5 C2 C1 119.2(3) . . ?
C5 C2 C3 133.2(5) . . ?
C1 C2 C3 107.5(4) . . ?
C5 C2 S2 117.8(4) . . ?
C1 C2 S2 122.7(4) . . ?
C3 C2 S2 17.4(4) . . ?
C4 C3 C2 111.8(5) . . ?
C4 C3 H21 124.1 . . ?
C2 C3 H21 124.1 . . ?
C3 C4 C18 105.4(10) . . ?
C3 C4 S2 12.6(6) . . ?
C18 C4 S2 114.2(11) . . ?
C3 C4 S1 117.1(4) . . ?
C18 C4 S1 11.9(11) . . ?
S2 C4 S1 126.2(4) . . ?
C3 C4 H20 130.8 . . ?
C18 C4 H20 122.9 . . ?
S2 C4 H20 122.9 . . ?
S1 C4 H20 111.0 . . ?
C2 C5 C6 120.6(4) . . ?
C2 C5 C9 119.9(4) . . ?
C6 C5 C9 119.6(3) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 C6 119.5(4) . 3_676 ?
C5 C6 C6 119.7(4) . 3_676 ?
C6 C7 C1 120.0(4) . 3_676 ?
C6 C7 C8 120.2(4) . . ?
C1 C7 C8 119.8(3) 3_676 . ?
O2 C8 N1 120.4(4) . . ?
O2 C8 C7 121.6(4) . . ?
N1 C8 C7 118.0(3) . . ?
O1 C9 N1 120.3(4) . . ?
O1 C9 C5 122.9(4) . . ?
N1 C9 C5 116.8(4) . . ?
C9 N1 C8 124.3(4) . . ?
C9 N1 C10 118.2(4) . . ?
C8 N1 C10 117.5(3) . . ?
C4 S1 C1 89.4(2) . . ?
N1 C10 C11 113.1(4) . . ?
N1 C10 H3 109.0 . . ?
C11 C10 H3 109.0 . . ?
N1 C10 H4 109.0 . . ?
C11 C10 H4 109.0 . . ?
H3 C10 H4 107.8 . . ?
C12 C11 C10 112.9(4) . . ?
C12 C11 H5 109.0 . . ?
C10 C11 H5 109.0 . . ?
C12 C11 H6 109.0 . . ?
C10 C11 H6 109.0 . . ?
H5 C11 H6 107.8 . . ?
C13 C12 C11 114.0(4) . . ?
C13 C12 H7 108.7 . . ?
C11 C12 H7 108.7 . . ?
C13 C12 H8 108.7 . . ?
C11 C12 H8 108.7 . . ?
H7 C12 H8 107.6 . . ?
C12 C13 C14 116.6(4) . . ?
C12 C13 H9 108.2 . . ?
C14 C13 H9 108.2 . . ?
C12 C13 H10 108.2 . . ?
C14 C13 H10 108.2 . . ?
H9 C13 H10 107.3 . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 H11 108.0 . . ?
C13 C14 H11 108.0 . . ?
C15 C14 H12 108.0 . . ?
C13 C14 H12 108.0 . . ?
H11 C14 H12 107.3 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H13 107.8 . . ?
C16 C15 H13 107.8 . . ?
C14 C15 H14 107.8 . . ?
C16 C15 H14 107.8 . . ?
H13 C15 H14 107.1 . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 H15 107.9 . . ?
C15 C16 H15 107.9 . . ?
C17 C16 H16 107.9 . . ?
C15 C16 H16 107.9 . . ?
H15 C16 H16 107.2 . . ?
C16 C17 H17 109.5 . . ?
C16 C17 H18 109.5 . . ?
H17 C17 H18 109.5 . . ?
C16 C17 H19 109.5 . . ?
H17 C17 H19 109.5 . . ?
H18 C17 H19 109.5 . . ?
C4 C18 C1 113(3) . . ?
C4 C18 H24 123.3 . . ?
C1 C18 H24 123.3 . . ?
C2 S2 C4 87.0(5) . . ?
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
C7 C1 C2 C5 0.1(6) 3_676 . . . ?
C18 C1 C2 C5 -178(2) . . . . ?
S1 C1 C2 C5 -180.0(3) . . . . ?
C7 C1 C2 C3 -176.6(4) 3_676 . . . ?
C18 C1 C2 C3 5(2) . . . . ?
S1 C1 C2 C3 3.3(5) . . . . ?
C7 C1 C2 S2 174.1(5) 3_676 . . . ?
C18 C1 C2 S2 -4(2) . . . . ?
S1 C1 C2 S2 -6.0(6) . . . . ?
C5 C2 C3 C4 178.2(5) . . . . ?
C1 C2 C3 C4 -5.8(6) . . . . ?
S2 C2 C3 C4 147(2) . . . . ?
C2 C3 C4 C18 3(2) . . . . ?
C2 C3 C4 S2 -133(2) . . . . ?
C2 C3 C4 S1 6.1(7) . . . . ?
C1 C2 C5 C6 0.8(6) . . . . ?
C3 C2 C5 C6 176.4(5) . . . . ?
S2 C2 C5 C6 -173.5(5) . . . . ?
C1 C2 C5 C9 -179.8(4) . . . . ?
C3 C2 C5 C9 -4.2(7) . . . . ?
S2 C2 C5 C9 5.9(6) . . . . ?
C2 C5 C6 C7 179.6(4) . . . . ?
C9 C5 C6 C7 0.2(6) . . . . ?
C2 C5 C6 C6 -1.2(7) . . . 3_676 ?
C9 C5 C6 C6 179.4(4) . . . 3_676 ?
C5 C6 C7 C1 179.1(4) . . . 3_676 ?
C6 C6 C7 C1 0.0(6) 3_676 . . 3_676 ?
C5 C6 C7 C8 -2.5(6) . . . . ?
C6 C6 C7 C8 178.4(4) 3_676 . . . ?
C6 C7 C8 O2 179.6(3) . . . . ?
C1 C7 C8 O2 -2.0(6) 3_676 . . . ?
C6 C7 C8 N1 -0.7(5) . . . . ?
C1 C7 C8 N1 177.7(3) 3_676 . . . ?
C2 C5 C9 O1 4.5(6) . . . . ?
C6 C5 C9 O1 -176.1(4) . . . . ?
C2 C5 C9 N1 -174.3(4) . . . . ?
C6 C5 C9 N1 5.1(6) . . . . ?
O1 C9 N1 C8 172.5(4) . . . . ?
C5 C9 N1 C8 -8.7(6) . . . . ?
O1 C9 N1 C10 -4.1(6) . . . . ?
C5 C9 N1 C10 174.7(3) . . . . ?
O2 C8 N1 C9 -173.7(3) . . . . ?
C7 C8 N1 C9 6.6(6) . . . . ?
O2 C8 N1 C10 2.9(5) . . . . ?
C7 C8 N1 C10 -176.8(3) . . . . ?
C3 C4 S1 C1 -3.5(5) . . . . ?
C18 C4 S1 C1 9(11) . . . . ?
S2 C4 S1 C1 6.7(5) . . . . ?
C7 C1 S1 C4 179.6(4) 3_676 . . . ?
C2 C1 S1 C4 -0.3(3) . . . . ?
C18 C1 S1 C4 -9(10) . . . . ?
C9 N1 C10 C11 94.4(4) . . . . ?
C8 N1 C10 C11 -82.4(5) . . . . ?
N1 C10 C11 C12 175.5(4) . . . . ?
C10 C11 C12 C13 176.5(4) . . . . ?
C11 C12 C13 C14 177.0(4) . . . . ?
C12 C13 C14 C15 176.0(5) . . . . ?
C13 C14 C15 C16 177.3(5) . . . . ?
C14 C15 C16 C17 173.9(5) . . . . ?
C3 C4 C18 C1 0(4) . . . . ?
S2 C4 C18 C1 10(4) . . . . ?
S1 C4 C18 C1 -168(14) . . . . ?
C7 C1 C18 C4 178.7(11) 3_676 . . . ?
C2 C1 C18 C4 -4(4) . . . . ?
S1 C1 C18 C4 169(13) . . . . ?
C5 C2 S2 C4 -177.7(4) . . . . ?
C1 C2 S2 C4 8.3(6) . . . . ?
C3 C2 S2 C4 -22.9(14) . . . . ?
C3 C4 S2 C2 38(2) . . . . ?
C18 C4 S2 C2 -10(3) . . . . ?
S1 C4 S2 C2 -9.0(6) . . . . ?
_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full 27.85
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max 0.359
_refine_diff_density_min -0.418
_refine_diff_density_rms 0.069