#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:07:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178421 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/42/4024269.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_4024269
loop_
_publ_author_name
'Ying Cheng'
'Yang-Guang Ma'
'Xiao-Rong Wang'
'Jun-Ming Mo'
_publ_section_title
;
An Unprecedented Chemospecific and Stereoselective Tandem Nucleophilic
Addition/Cycloaddition Reaction of Nucleophilic Carbenes with Ketenimines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              850
_journal_page_last               855
_journal_paper_doi               10.1021/jo802289s
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C31 H31 N3 O4 S'
_chemical_formula_sum            'C31 H31 N3 O4 S'
_chemical_formula_weight         541.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.292(2)
_cell_angle_beta                 93.471(3)
_cell_angle_gamma                112.752(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3477(12)
_cell_length_b                   10.1370(14)
_cell_length_c                   16.035(2)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.2
_cell_volume                     1358.4(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16383
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                5175
_reflns_number_total             6430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802289s_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4024269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.53324(4) 0.61184(3) 0.21917(2) 0.01743(9) Uani 1 1 d . . .
O1 O 0.17575(11) 0.55493(10) 0.33045(6) 0.0234(2) Uani 1 1 d . . .
O2 O 0.42226(11) 0.70384(10) 0.39458(6) 0.0202(2) Uani 1 1 d . . .
O3 O 0.66372(11) 0.74027(11) 0.03938(6) 0.0265(2) Uani 1 1 d . . .
O4 O 0.43865(10) 0.74526(10) 0.07765(6) 0.0180(2) Uani 1 1 d . . .
N1 N 0.70812(13) 0.86146(12) 0.33059(7) 0.0164(2) Uani 1 1 d . . .
N2 N 0.48629(12) 0.98039(11) 0.23064(7) 0.0147(2) Uani 1 1 d . . .
N3 N 0.67931(13) 1.14645(12) 0.17490(7) 0.0172(2) Uani 1 1 d . . .
C1 C 0.59429(15) 0.81270(13) 0.25304(8) 0.0144(3) Uani 1 1 d . . .
C2 C 0.75184(15) 0.75596(14) 0.35308(8) 0.0167(3) Uani 1 1 d . . .
C3 C 0.67351(15) 0.61458(15) 0.29834(9) 0.0175(3) Uani 1 1 d . . .
C4 C 0.70505(16) 0.49681(15) 0.31011(9) 0.0212(3) Uani 1 1 d . . .
H4 H 0.6515 0.4024 0.2720 0.025 Uiso 1 1 calc R . .
C5 C 0.81713(17) 0.51869(17) 0.37907(10) 0.0258(3) Uani 1 1 d . . .
H5 H 0.8412 0.4392 0.3879 0.031 Uiso 1 1 calc R . .
C6 C 0.89286(17) 0.65661(17) 0.43439(10) 0.0258(3) Uani 1 1 d . . .
H6 H 0.9676 0.6701 0.4816 0.031 Uiso 1 1 calc R . .
C7 C 0.86212(15) 0.77629(15) 0.42245(9) 0.0210(3) Uani 1 1 d . . .
H7 H 0.9154 0.8703 0.4610 0.025 Uiso 1 1 calc R . .
C8 C 0.77091(16) 1.01321(15) 0.38193(9) 0.0202(3) Uani 1 1 d . . .
H8A H 0.7497 1.0757 0.3469 0.024 Uiso 1 1 calc R . .
H8B H 0.8862 1.0490 0.3962 0.024 Uiso 1 1 calc R . .
C9 C 0.70245(17) 1.03139(17) 0.46505(9) 0.0278(3) Uani 1 1 d . . .
H9A H 0.5884 0.9971 0.4516 0.042 Uiso 1 1 calc R . .
H9B H 0.7481 1.1355 0.4956 0.042 Uiso 1 1 calc R . .
H9C H 0.7268 0.9733 0.5014 0.042 Uiso 1 1 calc R . .
C10 C 0.45243(15) 0.85363(13) 0.26210(8) 0.0140(3) Uani 1 1 d . . .
C11 C 0.31236(15) 0.77509(14) 0.28430(8) 0.0156(3) Uani 1 1 d . . .
C12 C 0.29479(15) 0.66344(14) 0.33544(8) 0.0164(3) Uani 1 1 d . . .
C13 C 0.16019(15) 0.78799(15) 0.26038(9) 0.0208(3) Uani 1 1 d . . .
H13A H 0.1424 0.8534 0.3084 0.031 Uiso 1 1 calc R . .
H13B H 0.0733 0.6903 0.2479 0.031 Uiso 1 1 calc R . .
H13C H 0.1662 0.8286 0.2094 0.031 Uiso 1 1 calc R . .
C14 C 0.41566(19) 0.60031(16) 0.44646(9) 0.0267(3) Uani 1 1 d . . .
H14A H 0.3182 0.5735 0.4714 0.040 Uiso 1 1 calc R . .
H14B H 0.5056 0.6457 0.4927 0.040 Uiso 1 1 calc R . .
H14C H 0.4187 0.5117 0.4104 0.040 Uiso 1 1 calc R . .
C15 C 0.40607(14) 1.07646(13) 0.24678(8) 0.0149(3) Uani 1 1 d . . .
C16 C 0.37619(16) 1.11965(14) 0.32895(9) 0.0187(3) Uani 1 1 d . . .
H16 H 0.4139 1.0910 0.3757 0.022 Uiso 1 1 calc R . .
C17 C 0.29016(16) 1.20562(15) 0.34238(9) 0.0233(3) Uani 1 1 d . . .
H17 H 0.2665 1.2331 0.3982 0.028 Uiso 1 1 calc R . .
C18 C 0.23871(17) 1.25143(15) 0.27488(10) 0.0268(3) Uani 1 1 d . . .
H18 H 0.1802 1.3101 0.2844 0.032 Uiso 1 1 calc R . .
C19 C 0.27330(17) 1.21090(15) 0.19314(10) 0.0251(3) Uani 1 1 d . . .
H19 H 0.2396 1.2432 0.1469 0.030 Uiso 1 1 calc R . .
C20 C 0.35662(15) 1.12368(14) 0.17883(9) 0.0193(3) Uani 1 1 d . . .
H20 H 0.3800 1.0961 0.1229 0.023 Uiso 1 1 calc R . .
C21 C 0.67063(15) 0.89060(14) 0.17882(8) 0.0152(3) Uani 1 1 d . . .
C22 C 0.59355(15) 0.78396(14) 0.09048(8) 0.0167(3) Uani 1 1 d . . .
C23 C 0.35615(17) 0.63554(15) -0.00235(9) 0.0231(3) Uani 1 1 d . . .
H23A H 0.3986 0.6736 -0.0513 0.035 Uiso 1 1 calc R . .
H23B H 0.2441 0.6146 -0.0074 0.035 Uiso 1 1 calc R . .
H23C H 0.3704 0.5448 -0.0020 0.035 Uiso 1 1 calc R . .
C24 C 0.84793(15) 0.93373(15) 0.18803(9) 0.0208(3) Uani 1 1 d . . .
H24A H 0.8868 0.9630 0.1362 0.031 Uiso 1 1 calc R . .
H24B H 0.8701 0.8495 0.1955 0.031 Uiso 1 1 calc R . .
H24C H 0.9004 1.0163 0.2382 0.031 Uiso 1 1 calc R . .
C25 C 0.62011(15) 1.01893(14) 0.18990(8) 0.0146(3) Uani 1 1 d . . .
C26 C 0.80195(15) 1.19228(14) 0.12540(8) 0.0161(3) Uani 1 1 d . . .
C27 C 0.79303(17) 1.11249(15) 0.04261(9) 0.0217(3) Uani 1 1 d . . .
H27 H 0.7074 1.0200 0.0201 0.026 Uiso 1 1 calc R . .
C28 C 0.90828(17) 1.16706(15) -0.00723(9) 0.0230(3) Uani 1 1 d . . .
H28 H 0.9020 1.1113 -0.0634 0.028 Uiso 1 1 calc R . .
C29 C 1.03271(16) 1.30287(16) 0.02465(9) 0.0228(3) Uani 1 1 d . . .
H29 H 1.1116 1.3405 -0.0095 0.027 Uiso 1 1 calc R . .
C30 C 1.04114(15) 1.38352(15) 0.10694(9) 0.0211(3) Uani 1 1 d . . .
H30 H 1.1263 1.4765 0.1290 0.025 Uiso 1 1 calc R . .
C31 C 0.92612(15) 1.32939(14) 0.15727(8) 0.0178(3) Uani 1 1 d . . .
H31 H 0.9321 1.3857 0.2132 0.021 Uiso 1 1 calc R . .
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'
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
C3 S1 C1 92.48(6) . . ?
C12 O2 C14 115.82(10) . . ?
C22 O4 C23 114.56(10) . . ?
C2 N1 C1 116.21(10) . . ?
C2 N1 C8 122.24(11) . . ?
C1 N1 C8 121.54(11) . . ?
C10 N2 C25 114.40(10) . . ?
C10 N2 C15 124.45(11) . . ?
C25 N2 C15 120.70(10) . . ?
C25 N3 C26 124.48(12) . . ?
N1 C1 C10 115.56(10) . . ?
N1 C1 C21 111.21(10) . . ?
C10 C1 C21 102.32(10) . . ?
N1 C1 S1 105.49(8) . . ?
C10 C1 S1 111.82(8) . . ?
C21 C1 S1 110.56(8) . . ?
N1 C2 C7 127.08(12) . . ?
N1 C2 C3 114.15(12) . . ?
C7 C2 C3 118.77(12) . . ?
C4 C3 C2 121.95(13) . . ?
C4 C3 S1 126.85(11) . . ?
C2 C3 S1 111.17(10) . . ?
C3 C4 C5 118.84(13) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 119.77(13) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.61(13) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 119.03(13) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
N1 C8 C9 113.79(12) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N2 124.80(12) . . ?
C11 C10 C1 128.25(12) . . ?
N2 C10 C1 106.39(10) . . ?
C10 C11 C12 121.69(12) . . ?
C10 C11 C13 125.22(12) . . ?
C12 C11 C13 113.09(11) . . ?
O1 C12 O2 123.01(12) . . ?
O1 C12 C11 124.45(12) . . ?
O2 C12 C11 112.25(11) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.44(12) . . ?
C16 C15 N2 120.13(12) . . ?
C20 C15 N2 119.42(11) . . ?
C15 C16 C17 119.30(13) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.57(13) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.60(13) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.29(13) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 119.75(13) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C25 C21 C24 115.48(11) . . ?
C25 C21 C22 109.52(10) . . ?
C24 C21 C22 108.82(10) . . ?
C25 C21 C1 101.68(10) . . ?
C24 C21 C1 111.88(10) . . ?
C22 C21 C1 109.19(10) . . ?
O3 C22 O4 124.08(12) . . ?
O3 C22 C21 124.27(12) . . ?
O4 C22 C21 111.64(10) . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 N2 119.16(12) . . ?
N3 C25 C21 133.42(12) . . ?
N2 C25 C21 107.25(10) . . ?
C27 C26 C31 119.44(12) . . ?
C27 C26 N3 121.84(12) . . ?
C31 C26 N3 118.32(12) . . ?
C28 C27 C26 120.47(13) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.18(13) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.50(13) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.61(13) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C26 119.79(12) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
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
S1 C3 1.7573(14) . ?
S1 C1 1.8432(13) . ?
O1 C12 1.2093(15) . ?
O2 C12 1.3493(16) . ?
O2 C14 1.4475(16) . ?
O3 C22 1.2022(16) . ?
O4 C22 1.3364(15) . ?
O4 C23 1.4614(15) . ?
N1 C2 1.3828(17) . ?
N1 C1 1.4543(16) . ?
N1 C8 1.4614(16) . ?
N2 C10 1.4016(16) . ?
N2 C25 1.4018(16) . ?
N2 C15 1.4378(16) . ?
N3 C25 1.2727(17) . ?
N3 C26 1.4152(16) . ?
C1 C10 1.5417(18) . ?
C1 C21 1.6076(18) . ?
C2 C7 1.3963(19) . ?
C2 C3 1.4066(18) . ?
C3 C4 1.3790(19) . ?
C4 C5 1.398(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3947(19) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.5226(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3551(18) . ?
C11 C12 1.4887(18) . ?
C11 C13 1.5116(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3853(18) . ?
C15 C20 1.3944(18) . ?
C16 C17 1.3936(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3841(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C25 1.5303(17) . ?
C21 C24 1.5311(17) . ?
C21 C22 1.5390(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.3919(18) . ?
C26 C31 1.3937(18) . ?
C27 C28 1.3863(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3894(18) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
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
C2 N1 C1 C10 130.24(12) . . . . ?
C8 N1 C1 C10 -49.16(16) . . . . ?
C2 N1 C1 C21 -113.71(12) . . . . ?
C8 N1 C1 C21 66.89(15) . . . . ?
C2 N1 C1 S1 6.18(13) . . . . ?
C8 N1 C1 S1 -173.21(9) . . . . ?
C3 S1 C1 N1 -6.47(9) . . . . ?
C3 S1 C1 C10 -132.85(9) . . . . ?
C3 S1 C1 C21 113.85(9) . . . . ?
C1 N1 C2 C7 177.72(12) . . . . ?
C8 N1 C2 C7 -2.9(2) . . . . ?
C1 N1 C2 C3 -2.36(16) . . . . ?
C8 N1 C2 C3 177.04(11) . . . . ?
N1 C2 C3 C4 178.57(12) . . . . ?
C7 C2 C3 C4 -1.5(2) . . . . ?
N1 C2 C3 S1 -3.06(15) . . . . ?
C7 C2 C3 S1 176.88(10) . . . . ?
C1 S1 C3 C4 -176.10(13) . . . . ?
C1 S1 C3 C2 5.63(10) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
S1 C3 C4 C5 -177.44(11) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 C7 -1.0(2) . . . . ?
C5 C6 C7 C2 0.2(2) . . . . ?
N1 C2 C7 C6 -179.03(13) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C2 N1 C8 C9 -74.76(16) . . . . ?
C1 N1 C8 C9 104.60(14) . . . . ?
C25 N2 C10 C11 -163.02(12) . . . . ?
C15 N2 C10 C11 24.62(19) . . . . ?
C25 N2 C10 C1 8.95(14) . . . . ?
C15 N2 C10 C1 -163.41(11) . . . . ?
N1 C1 C10 C11 -90.19(16) . . . . ?
C21 C1 C10 C11 148.82(13) . . . . ?
S1 C1 C10 C11 30.49(16) . . . . ?
N1 C1 C10 N2 98.21(12) . . . . ?
C21 C1 C10 N2 -22.78(12) . . . . ?
S1 C1 C10 N2 -141.11(9) . . . . ?
N2 C10 C11 C12 -165.75(11) . . . . ?
C1 C10 C11 C12 24.1(2) . . . . ?
N2 C10 C11 C13 15.0(2) . . . . ?
C1 C10 C11 C13 -155.19(13) . . . . ?
C14 O2 C12 O1 6.72(18) . . . . ?
C14 O2 C12 C11 -179.24(11) . . . . ?
C10 C11 C12 O1 -150.36(13) . . . . ?
C13 C11 C12 O1 28.99(18) . . . . ?
C10 C11 C12 O2 35.70(17) . . . . ?
C13 C11 C12 O2 -144.94(11) . . . . ?
C10 N2 C15 C16 45.03(17) . . . . ?
C25 N2 C15 C16 -126.87(13) . . . . ?
C10 N2 C15 C20 -133.97(13) . . . . ?
C25 N2 C15 C20 54.13(16) . . . . ?
C20 C15 C16 C17 2.8(2) . . . . ?
N2 C15 C16 C17 -176.21(12) . . . . ?
C15 C16 C17 C18 -1.9(2) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C16 C15 C20 C19 -1.8(2) . . . . ?
N2 C15 C20 C19 177.18(11) . . . . ?
N1 C1 C21 C25 -96.51(11) . . . . ?
C10 C1 C21 C25 27.43(11) . . . . ?
S1 C1 C21 C25 146.65(8) . . . . ?
N1 C1 C21 C24 27.29(14) . . . . ?
C10 C1 C21 C24 151.24(10) . . . . ?
S1 C1 C21 C24 -89.54(11) . . . . ?
N1 C1 C21 C22 147.82(10) . . . . ?
C10 C1 C21 C22 -88.24(11) . . . . ?
S1 C1 C21 C22 30.98(12) . . . . ?
C23 O4 C22 O3 4.02(18) . . . . ?
C23 O4 C22 C21 -175.68(10) . . . . ?
C25 C21 C22 O3 129.04(14) . . . . ?
C24 C21 C22 O3 1.95(18) . . . . ?
C1 C21 C22 O3 -120.42(14) . . . . ?
C25 C21 C22 O4 -51.25(13) . . . . ?
C24 C21 C22 O4 -178.34(10) . . . . ?
C1 C21 C22 O4 59.28(13) . . . . ?
C26 N3 C25 N2 -172.09(11) . . . . ?
C26 N3 C25 C21 13.4(2) . . . . ?
C10 N2 C25 N3 -165.77(11) . . . . ?
C15 N2 C25 N3 6.91(18) . . . . ?
C10 N2 C25 C21 10.09(14) . . . . ?
C15 N2 C25 C21 -177.24(10) . . . . ?
C24 C21 C25 N3 30.3(2) . . . . ?
C22 C21 C25 N3 -92.96(16) . . . . ?
C1 C21 C25 N3 151.62(14) . . . . ?
C24 C21 C25 N2 -144.73(11) . . . . ?
C22 C21 C25 N2 92.03(12) . . . . ?
C1 C21 C25 N2 -23.39(12) . . . . ?
C25 N3 C26 C27 53.07(19) . . . . ?
C25 N3 C26 C31 -134.23(14) . . . . ?
C31 C26 C27 C28 1.4(2) . . . . ?
N3 C26 C27 C28 174.03(13) . . . . ?
C26 C27 C28 C29 -0.8(2) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C29 C30 C31 -0.1(2) . . . . ?
C29 C30 C31 C26 0.7(2) . . . . ?
C27 C26 C31 C30 -1.3(2) . . . . ?
N3 C26 C31 C30 -174.21(12) . . . . ?
