 
data_mo_20180901hw5_0m_sqd
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C34 H17 N5 S2' 
_chemical_formula_sum
 'C34 H17 N5 S2' 
_chemical_formula_weight          559.64

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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.248(3)
_cell_length_b                    12.910(4)
_cell_length_c                    16.731(5)
_cell_angle_alpha                 112.308(5)
_cell_angle_beta                  97.811(4)
_cell_angle_gamma                 94.470(5)
_cell_volume                      1616.5(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     2273
_cell_measurement_theta_min       2.518
_cell_measurement_theta_max       26.063
 
_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.150          
_exptl_crystal_F_000              576
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.120
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.193
_shelx_estimated_absorpt_T_min    0.977
_shelx_estimated_absorpt_T_max    0.981
_exptl_absorpt_correction_type    multi-scan
_shelx_estimated_absorpt_T_min    0.977
_shelx_estimated_absorpt_T_max    0.981
_exptl_absorpt_process_details    'SADABS, Bruker(2000)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             13955
_diffrn_reflns_av_unetI/netI      0.0988
_diffrn_reflns_av_R_equivalents   0.0654
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.337
_diffrn_reflns_theta_max          27.033
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.984
_diffrn_measured_fraction_theta_full  0.986
_diffrn_reflns_Laue_measured_fraction_max    0.984
_diffrn_reflns_Laue_measured_fraction_full   0.986
_diffrn_reflns_point_group_measured_fraction_max   0.984
_diffrn_reflns_point_group_measured_fraction_full  0.986
_reflns_number_total              6976
_reflns_number_gt                 4290
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1187P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6976
_refine_ls_number_parameters      370
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1047
_refine_ls_R_factor_gt            0.0685
_refine_ls_wR_factor_ref          0.2143
_refine_ls_wR_factor_gt           0.1934
_refine_ls_goodness_of_fit_ref    0.982
_refine_ls_restrained_S_all       0.982
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 1.3413(4) -0.0833(3) -0.1011(2) 0.0371(8) Uani 1 1 d . . . . .
C2 C 1.4262(4) -0.2571(3) -0.0967(2) 0.0332(7) Uani 1 1 d . . . . .
C3 C 1.3560(4) -0.1565(3) -0.0550(2) 0.0322(7) Uani 1 1 d . . . . .
C4 C 1.3085(4) -0.1352(3) 0.0233(2) 0.0353(7) Uani 1 1 d . . . . .
H4 H 1.3267 -0.1902 0.0472 0.042 Uiso 1 1 calc R U . . .
C5 C 1.2358(4) -0.0430(3) 0.0747(2) 0.0371(8) Uani 1 1 d . . . . .
C6 C 1.1799(5) -0.0342(4) 0.1511(3) 0.0534(11) Uani 1 1 d . . . . .
H6 H 1.1868 -0.0903 0.1748 0.064 Uiso 1 1 calc R U . . .
C7 C 1.1132(5) 0.0638(3) 0.1897(2) 0.0498(10) Uani 1 1 d . . . . .
H7 H 1.0703 0.0817 0.2425 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1147(4) 0.1326(3) 0.1443(2) 0.0356(7) Uani 1 1 d . . . . .
C9 C 1.0500(4) 0.2407(3) 0.1635(2) 0.0315(7) Uani 1 1 d . . . . .
C10 C 1.0558(4) 0.2958(3) 0.1051(2) 0.0345(7) Uani 1 1 d . . . . .
H10 H 1.1050 0.2631 0.0547 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9931(4) 0.3942(3) 0.1188(2) 0.0363(8) Uani 1 1 d . . . . .
H11 H 0.9958 0.4289 0.0780 0.044 Uiso 1 1 calc R U . . .
C12 C 0.9247(4) 0.4433(3) 0.19377(19) 0.0313(7) Uani 1 1 d . . . . .
C13 C 0.9202(4) 0.3911(3) 0.25459(18) 0.0298(7) Uani 1 1 d . . . . .
C14 C 0.9822(4) 0.2899(3) 0.23833(19) 0.0310(7) Uani 1 1 d . . . . .
H14 H 0.9784 0.2541 0.2784 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8489(3) 0.4653(3) 0.32501(18) 0.0278(6) Uani 1 1 d . . . . .
C16 C 0.8117(4) 0.5573(3) 0.30439(19) 0.0321(7) Uani 1 1 d . . . . .
C17 C 0.7417(4) 0.6448(3) 0.3592(2) 0.0340(7) Uani 1 1 d . . . . .
H17 H 0.7158 0.7063 0.3442 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7107(4) 0.6394(3) 0.4372(2) 0.0334(7) Uani 1 1 d . . . . .
H18 H 0.6626 0.6986 0.4759 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7478(4) 0.5503(3) 0.46039(19) 0.0314(7) Uani 1 1 d . . . . .
C20 C 0.8168(4) 0.4624(3) 0.40399(19) 0.0298(7) Uani 1 1 d . . . . .
H20 H 0.8419 0.4009 0.4191 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8180(4) 0.6101(3) 0.1748(2) 0.0322(7) Uani 1 1 d . . . . .
C22 C 0.7356(4) 0.5574(3) 0.0892(2) 0.0383(8) Uani 1 1 d . . . . .
H22 H 0.7087 0.4774 0.0625 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6925(4) 0.6230(3) 0.0427(2) 0.0450(9) Uani 1 1 d . . . . .
H23 H 0.6387 0.5878 -0.0169 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7282(5) 0.7403(3) 0.0833(2) 0.0484(9) Uani 1 1 d . . . . .
H24 H 0.6948 0.7853 0.0520 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8103(5) 0.7904(3) 0.1672(2) 0.0453(9) Uani 1 1 d . . . . .
H25 H 0.8353 0.8705 0.1941 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8584(4) 0.7266(3) 0.2146(2) 0.0399(8) Uani 1 1 d . . . . .
H26 H 0.9178 0.7621 0.2731 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7084(4) 0.5496(3) 0.54313(19) 0.0304(7) Uani 1 1 d . . . . .
C28 C 0.6477(4) 0.6334(3) 0.6076(2) 0.0378(8) Uani 1 1 d . . . . .
H28 H 0.6255 0.7029 0.6042 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6231(4) 0.6048(3) 0.6775(2) 0.0368(8) Uani 1 1 d . . . . .
H29 H 0.5811 0.6528 0.7266 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6649(4) 0.5009(3) 0.6692(2) 0.0339(7) Uani 1 1 d . . . . .
C31 C 0.6590(4) 0.4577(3) 0.7357(2) 0.0364(8) Uani 1 1 d . . . . .
H31 H 0.6216 0.5057 0.7865 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6982(4) 0.3598(3) 0.7377(2) 0.0421(8) Uani 1 1 d . . . . .
C33 C 0.7489(5) 0.2743(4) 0.6663(3) 0.0528(10) Uani 1 1 d . . . . .
C34 C 0.6984(5) 0.3386(4) 0.8152(3) 0.0520(10) Uani 1 1 d . . . . .
N1 N 1.3297(4) -0.0255(3) -0.1378(2) 0.0539(8) Uani 1 1 d . . . . .
N2 N 1.4827(3) -0.3379(3) -0.12946(18) 0.0401(7) Uani 1 1 d . . . . .
N3 N 0.8584(3) 0.5424(2) 0.22330(16) 0.0311(6) Uani 1 1 d . . . . .
N4 N 0.7907(6) 0.2055(4) 0.6103(3) 0.0849(13) Uani 1 1 d . . . . .
N5 N 0.7013(6) 0.3214(4) 0.8781(3) 0.0791(13) Uani 1 1 d . . . . .
S1 S 1.20168(10) 0.07424(7) 0.05293(5) 0.0334(2) Uani 1 1 d . . . . .
S2 S 0.73353(10) 0.43648(7) 0.57135(5) 0.0349(2) Uani 1 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 1.133(4) . ?
C1 C3 1.431(5) . ?
C2 N2 1.147(4) . ?
C2 C3 1.432(5) . ?
C3 C4 1.353(4) . ?
C4 C5 1.410(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 S1 1.720(3) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.469(5) . ?
C8 S1 1.712(3) . ?
C9 C14 1.387(4) . ?
C9 C10 1.415(4) . ?
C10 C11 1.359(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 N3 1.373(4) . ?
C12 C13 1.421(4) . ?
C13 C14 1.383(4) . ?
C13 C15 1.440(4) . ?
C14 H14 0.9500 . ?
C15 C20 1.396(4) . ?
C15 C16 1.400(4) . ?
C16 C17 1.383(4) . ?
C16 N3 1.408(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 C27 1.467(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(5) . ?
C21 C26 1.385(5) . ?
C21 N3 1.429(4) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 S2 1.716(3) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.427(4) . ?
C30 S2 1.727(3) . ?
C31 C32 1.340(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.423(5) . ?
C32 C34 1.424(5) . ?
C33 N4 1.135(5) . ?
C34 N5 1.153(5) . ?
 
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
N1 C1 C3 179.9(5) . . ?
N2 C2 C3 179.4(3) . . ?
C4 C3 C1 123.9(3) . . ?
C4 C3 C2 120.1(3) . . ?
C1 C3 C2 116.0(3) . . ?
C3 C4 C5 129.3(3) . . ?
C3 C4 H4 115.3 . . ?
C5 C4 H4 115.3 . . ?
C6 C5 C4 124.3(3) . . ?
C6 C5 S1 109.6(3) . . ?
C4 C5 S1 126.1(2) . . ?
C7 C6 C5 113.6(3) . . ?
C7 C6 H6 123.2 . . ?
C5 C6 H6 123.2 . . ?
C8 C7 C6 113.5(3) . . ?
C8 C7 H7 123.3 . . ?
C6 C7 H7 123.3 . . ?
C7 C8 C9 128.9(3) . . ?
C7 C8 S1 110.6(3) . . ?
C9 C8 S1 120.5(2) . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 C8 121.0(3) . . ?
C10 C9 C8 119.9(3) . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 129.9(3) . . ?
N3 C12 C13 109.6(3) . . ?
C11 C12 C13 120.5(3) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 C15 134.4(3) . . ?
C12 C13 C15 106.0(3) . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 119.2(3) . . ?
C20 C15 C13 133.3(3) . . ?
C16 C15 C13 107.5(2) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 N3 129.3(3) . . ?
C15 C16 N3 108.6(3) . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C17 C18 C19 122.2(3) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 C27 118.9(3) . . ?
C20 C19 C27 121.5(3) . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 121.2(3) . . ?
C22 C21 N3 118.8(3) . . ?
C26 C21 N3 119.9(3) . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 118.6(3) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C19 127.8(3) . . ?
C28 C27 S2 110.7(2) . . ?
C19 C27 S2 121.4(2) . . ?
C29 C28 C27 112.8(3) . . ?
C29 C28 H28 123.6 . . ?
C27 C28 H28 123.6 . . ?
C30 C29 C28 113.8(3) . . ?
C30 C29 H29 123.1 . . ?
C28 C29 H29 123.1 . . ?
C29 C30 C31 123.2(3) . . ?
C29 C30 S2 110.5(2) . . ?
C31 C30 S2 126.2(3) . . ?
C32 C31 C30 130.0(3) . . ?
C32 C31 H31 115.0 . . ?
C30 C31 H31 115.0 . . ?
C31 C32 C33 123.5(3) . . ?
C31 C32 C34 120.4(3) . . ?
C33 C32 C34 116.1(3) . . ?
N4 C33 C32 179.0(4) . . ?
N5 C34 C32 178.9(5) . . ?
C12 N3 C16 108.2(2) . . ?
C12 N3 C21 126.3(2) . . ?
C16 N3 C21 124.7(3) . . ?
C8 S1 C5 92.64(15) . . ?
C27 S2 C30 92.15(16) . . ?
 
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
C1 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C3 C4 C5 C6 174.6(4) . . . . ?
C3 C4 C5 S1 -5.0(6) . . . . ?
C4 C5 C6 C7 -179.9(4) . . . . ?
S1 C5 C6 C7 -0.2(5) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C9 177.8(4) . . . . ?
C6 C7 C8 S1 -0.3(5) . . . . ?
C7 C8 C9 C14 3.4(6) . . . . ?
S1 C8 C9 C14 -178.7(2) . . . . ?
C7 C8 C9 C10 -176.4(4) . . . . ?
S1 C8 C9 C10 1.5(4) . . . . ?
C14 C9 C10 C11 -1.7(5) . . . . ?
C8 C9 C10 C11 178.0(3) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C10 C11 C12 N3 178.1(3) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
N3 C12 C13 C14 -179.5(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
N3 C12 C13 C15 -0.9(3) . . . . ?
C11 C12 C13 C15 177.7(3) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
C15 C13 C14 C9 -177.4(3) . . . . ?
C10 C9 C14 C13 0.6(5) . . . . ?
C8 C9 C14 C13 -179.2(3) . . . . ?
C14 C13 C15 C20 0.5(6) . . . . ?
C12 C13 C15 C20 -177.9(3) . . . . ?
C14 C13 C15 C16 179.0(3) . . . . ?
C12 C13 C15 C16 0.6(3) . . . . ?
C20 C15 C16 C17 -1.0(5) . . . . ?
C13 C15 C16 C17 -179.8(3) . . . . ?
C20 C15 C16 N3 178.6(3) . . . . ?
C13 C15 C16 N3 -0.2(3) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
N3 C16 C17 C18 -178.7(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C17 C18 C19 C27 -178.9(3) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
C27 C19 C20 C15 178.6(3) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
C13 C15 C20 C19 178.8(3) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
N3 C21 C22 C23 178.4(3) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C22 C23 C24 C25 2.4(6) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C22 C21 C26 C25 1.7(5) . . . . ?
N3 C21 C26 C25 -176.8(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C18 C19 C27 C28 -5.5(5) . . . . ?
C20 C19 C27 C28 176.4(3) . . . . ?
C18 C19 C27 S2 174.1(2) . . . . ?
C20 C19 C27 S2 -4.1(4) . . . . ?
C19 C27 C28 C29 179.6(3) . . . . ?
S2 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C31 176.1(3) . . . . ?
C28 C29 C30 S2 -0.9(4) . . . . ?
C29 C30 C31 C32 -178.8(4) . . . . ?
S2 C30 C31 C32 -2.3(5) . . . . ?
C30 C31 C32 C33 -3.2(6) . . . . ?
C30 C31 C32 C34 173.7(4) . . . . ?
C11 C12 N3 C16 -177.6(3) . . . . ?
C13 C12 N3 C16 0.8(3) . . . . ?
C11 C12 N3 C21 11.8(5) . . . . ?
C13 C12 N3 C21 -169.8(3) . . . . ?
C17 C16 N3 C12 179.2(3) . . . . ?
C15 C16 N3 C12 -0.4(3) . . . . ?
C17 C16 N3 C21 -10.1(5) . . . . ?
C15 C16 N3 C21 170.4(3) . . . . ?
C22 C21 N3 C12 45.0(4) . . . . ?
C26 C21 N3 C12 -136.5(3) . . . . ?
C22 C21 N3 C16 -124.1(3) . . . . ?
C26 C21 N3 C16 54.4(4) . . . . ?
C7 C8 S1 C5 0.2(3) . . . . ?
C9 C8 S1 C5 -178.1(3) . . . . ?
C6 C5 S1 C8 0.0(3) . . . . ?
C4 C5 S1 C8 179.7(3) . . . . ?
C28 C27 S2 C30 -0.4(3) . . . . ?
C19 C27 S2 C30 179.9(3) . . . . ?
C29 C30 S2 C27 0.8(3) . . . . ?
C31 C30 S2 C27 -176.1(3) . . . . ?
 
_refine_diff_density_max    0.545
_refine_diff_density_min   -0.498
_refine_diff_density_rms    0.082



