#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104566.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_7104566
loop_
_publ_author_name
'Zhao, Yu-Jun'
'Tan, Li-Jun Serena'
'Li, Bin'
'Li, Si-Min'
'Loh, Teck-Peng'
_publ_section_title
;
 Bio-inspired polyene cyclization: aziridinyl polyene cyclization
 catalyzed by InBr(3).
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3738
_journal_page_last               3740
_journal_paper_doi               10.1039/b903696b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C24 H31 N O2 S'
_chemical_formula_sum            'C24 H31 N O2 S'
_chemical_formula_weight         397.56
_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                105.483(2)
_cell_angle_beta                 98.831(2)
_cell_angle_gamma                91.245(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4457(3)
_cell_length_b                   10.0804(5)
_cell_length_c                   15.3234(7)
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1092.85(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22664
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0968P)²+0.0996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2843
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903696b.txt
_cod_data_source_block           ltp122
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104566
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
C1 C 0.7896(5) 1.0356(3) 0.3479(2) 0.1003(11) Uani 1 1 d . . .
H1A H 0.8036 0.9959 0.2852 0.150 Uiso 1 1 calc R . .
H1B H 0.9067 1.0492 0.3865 0.150 Uiso 1 1 calc R . .
H1C H 0.7362 1.1227 0.3535 0.150 Uiso 1 1 calc R . .
C2 C 0.6676(4) 0.9398(3) 0.37681(18) 0.0666(7) Uani 1 1 d . . .
C3 C 0.4819(4) 0.9489(3) 0.36498(19) 0.0748(8) Uani 1 1 d . . .
H3 H 0.4319 1.0168 0.3398 0.090 Uiso 1 1 calc R . .
C4 C 0.3678(4) 0.8604(3) 0.38932(18) 0.0638(7) Uani 1 1 d . . .
H4 H 0.2426 0.8687 0.3807 0.077 Uiso 1 1 calc R . .
C5 C 0.4407(3) 0.7601(2) 0.42637(15) 0.0493(6) Uani 1 1 d . . .
C6 C 0.6268(3) 0.7485(3) 0.43916(16) 0.0586(6) Uani 1 1 d . . .
H6 H 0.6767 0.6805 0.4643 0.070 Uiso 1 1 calc R . .
C7 C 0.7377(4) 0.8381(3) 0.41452(17) 0.0655(7) Uani 1 1 d . . .
H7 H 0.8629 0.8301 0.4235 0.079 Uiso 1 1 calc R . .
C8 C 0.2490(3) 0.4667(2) 0.28812(15) 0.0473(5) Uani 1 1 d . . .
H8 H 0.1940 0.5494 0.2771 0.057 Uiso 1 1 calc R . .
C9 C 0.1022(3) 0.3459(2) 0.24952(16) 0.0534(6) Uani 1 1 d . . .
C10 C 0.1646(4) 0.2179(3) 0.2807(2) 0.0742(8) Uani 1 1 d . . .
H10A H 0.1548 0.2322 0.3442 0.111 Uiso 1 1 calc R . .
H10B H 0.2889 0.2042 0.2728 0.111 Uiso 1 1 calc R . .
H10C H 0.0888 0.1380 0.2444 0.111 Uiso 1 1 calc R . .
C11 C -0.0707(3) 0.3910(3) 0.28875(19) 0.0729(8) Uani 1 1 d . . .
H11A H -0.1206 0.4627 0.2638 0.109 Uiso 1 1 calc R . .
H11B H -0.0416 0.4250 0.3544 0.109 Uiso 1 1 calc R . .
H11C H -0.1585 0.3137 0.2727 0.109 Uiso 1 1 calc R . .
C12 C 0.0637(3) 0.3211(2) 0.14324(16) 0.0501(6) Uani 1 1 d . . .
H12 H 0.0174 0.4080 0.1350 0.060 Uiso 1 1 calc R . .
C13 C -0.0907(3) 0.2132(3) 0.09217(19) 0.0690(7) Uani 1 1 d . . .
H13A H -0.0460 0.1215 0.0819 0.083 Uiso 1 1 calc R . .
H13B H -0.1872 0.2182 0.1286 0.083 Uiso 1 1 calc R . .
C14 C -0.1635(4) 0.2399(3) 0.00150(19) 0.0708(8) Uani 1 1 d . . .
H14A H -0.2454 0.1623 -0.0354 0.085 Uiso 1 1 calc R . .
H14B H -0.2336 0.3210 0.0126 0.085 Uiso 1 1 calc R . .
C15 C -0.0167(3) 0.2617(2) -0.05185(17) 0.0572(6) Uani 1 1 d . . .
C16 C -0.0629(4) 0.2502(3) -0.14602(19) 0.0702(8) Uani 1 1 d . . .
H16 H -0.1834 0.2271 -0.1744 0.084 Uiso 1 1 calc R . .
C17 C 0.0635(5) 0.2719(3) -0.1969(2) 0.0762(8) Uani 1 1 d . . .
H17 H 0.0291 0.2635 -0.2592 0.091 Uiso 1 1 calc R . .
C18 C 0.2425(4) 0.3062(3) -0.15603(19) 0.0761(8) Uani 1 1 d . . .
H18 H 0.3298 0.3218 -0.1902 0.091 Uiso 1 1 calc R . .
C19 C 0.2903(4) 0.3171(3) -0.06377(17) 0.0681(7) Uani 1 1 d . . .
H19 H 0.4115 0.3396 -0.0366 0.082 Uiso 1 1 calc R . .
C20 C 0.1653(3) 0.2958(2) -0.00968(16) 0.0538(6) Uani 1 1 d . . .
C21 C 0.2295(3) 0.3016(2) 0.09232(16) 0.0492(6) Uani 1 1 d . . .
C22 C 0.3238(4) 0.1658(3) 0.09053(19) 0.0712(8) Uani 1 1 d . . .
H22A H 0.4107 0.1539 0.0493 0.107 Uiso 1 1 calc R . .
H22B H 0.2340 0.0894 0.0701 0.107 Uiso 1 1 calc R . .
H22C H 0.3850 0.1697 0.1511 0.107 Uiso 1 1 calc R . .
C23 C 0.3678(3) 0.4240(3) 0.13844(15) 0.0522(6) Uani 1 1 d . . .
H23A H 0.4777 0.4085 0.1114 0.063 Uiso 1 1 calc R . .
H23B H 0.3182 0.5067 0.1263 0.063 Uiso 1 1 calc R . .
C24 C 0.4167(3) 0.4470(3) 0.24122(15) 0.0539(6) Uani 1 1 d . . .
H24A H 0.5005 0.5279 0.2668 0.065 Uiso 1 1 calc R . .
H24B H 0.4779 0.3683 0.2535 0.065 Uiso 1 1 calc R . .
N1 N 0.3051(3) 0.4939(2) 0.38814(12) 0.0513(5) Uani 1 1 d . . .
H1 H 0.3431 0.4277 0.4103 0.062 Uiso 1 1 calc R . .
O1 O 0.3742(2) 0.63371(19) 0.54644(10) 0.0661(5) Uani 1 1 d . . .
O2 O 0.1164(2) 0.6873(2) 0.44189(12) 0.0714(5) Uani 1 1 d . . .
S1 S 0.29695(8) 0.64410(7) 0.45670(4) 0.0547(2) Uani 1 1 d . . .
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 C2 C7 117.6(3) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 121.3(3) . . ?
C2 C3 C4 122.0(2) . . ?
C5 C4 C3 119.3(2) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 S1 120.09(19) . . ?
C6 C5 S1 119.89(18) . . ?
C7 C6 C5 119.6(2) . . ?
C6 C7 C2 121.5(3) . . ?
N1 C8 C24 109.59(17) . . ?
N1 C8 C9 111.73(17) . . ?
C24 C8 C9 113.6(2) . . ?
C11 C9 C8 107.9(2) . . ?
C11 C9 C10 108.1(2) . . ?
C8 C9 C10 110.46(19) . . ?
C11 C9 C12 109.22(19) . . ?
C8 C9 C12 106.88(17) . . ?
C10 C9 C12 114.1(2) . . ?
C13 C12 C21 110.5(2) . . ?
C13 C12 C9 115.25(19) . . ?
C21 C12 C9 117.34(18) . . ?
C14 C13 C12 109.1(2) . . ?
C15 C14 C13 113.4(2) . . ?
C20 C15 C16 118.7(3) . . ?
C20 C15 C14 121.8(2) . . ?
C16 C15 C14 119.4(2) . . ?
C17 C16 C15 121.9(3) . . ?
C16 C17 C18 119.8(3) . . ?
C17 C18 C19 119.0(3) . . ?
C18 C19 C20 122.8(3) . . ?
C19 C20 C15 117.8(2) . . ?
C19 C20 C21 120.3(2) . . ?
C15 C20 C21 121.9(2) . . ?
C23 C21 C12 108.01(19) . . ?
C23 C21 C22 109.21(19) . . ?
C12 C21 C22 114.7(2) . . ?
C23 C21 C20 110.50(18) . . ?
C12 C21 C20 109.15(17) . . ?
C22 C21 C20 105.29(19) . . ?
C24 C23 C21 113.10(19) . . ?
C23 C24 C8 111.91(18) . . ?
C8 N1 S1 121.53(14) . . ?
O2 S1 O1 119.24(10) . . ?
O2 S1 N1 108.65(11) . . ?
O1 S1 N1 105.73(10) . . ?
O2 S1 C5 106.97(11) . . ?
O1 S1 C5 108.00(11) . . ?
N1 S1 C5 107.80(10) . . ?
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 C2 1.506(4) . ?
C2 C3 1.375(4) . ?
C2 C7 1.379(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.370(3) . ?
C5 C6 1.381(3) . ?
C5 S1 1.765(3) . ?
C6 C7 1.373(4) . ?
C8 N1 1.474(3) . ?
C8 C24 1.525(3) . ?
C8 C9 1.545(3) . ?
C9 C11 1.531(3) . ?
C9 C10 1.548(3) . ?
C9 C12 1.560(3) . ?
C12 C13 1.527(3) . ?
C12 C21 1.548(3) . ?
C13 C14 1.507(3) . ?
C14 C15 1.507(4) . ?
C15 C20 1.402(3) . ?
C15 C16 1.404(4) . ?
C16 C17 1.360(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.378(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.548(3) . ?
C21 C23 1.529(3) . ?
C21 C22 1.548(3) . ?
C23 C24 1.514(3) . ?
N1 S1 1.6046(19) . ?
O1 S1 1.4385(16) . ?
O2 S1 1.4261(17) . ?
