#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104145.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_7104145
loop_
_publ_author_name
'Carballares, Santiago'
'Craig, Donald'
'Hyland, Christopher J T'
'Lu, Pengfei'
'Mathie, Tanya'
'White, Andrew J P'
_publ_section_title
;
 Highly regioselective ring-opening of trisubstituted aziridines by
 sulfur-stabilised carbanions.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              451
_journal_page_last               453
_journal_paper_doi               10.1039/b815971h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C31 H36 N2 O6 S2'
_chemical_formula_sum            'C31 H36 N2 O6 S2'
_chemical_formula_weight         596.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.217(9)
_cell_length_b                   15.731(3)
_cell_length_c                   26.981(5)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.66
_cell_volume                     6323(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.1254
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4274
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.25
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0698
_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)+(0.0642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                2042
_reflns_number_total             4093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815971h.txt
_cod_data_source_block           Compound_17
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               7104145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N1 N 0.5769(4) 0.3306(4) 0.6238(2) 0.0599(17) Uani 1 1 d . . .
C2 C 0.6077(5) 0.3629(5) 0.5838(3) 0.0518(18) Uani 1 1 d . . .
H2A H 0.6677 0.3783 0.5847 0.062 Uiso 1 1 calc R . .
C3 C 0.5395(4) 0.3701(4) 0.5419(2) 0.0446(17) Uani 1 1 d . . .
C4 C 0.4603(5) 0.3413(4) 0.5576(2) 0.0470(18) Uani 1 1 d . . .
C5 C 0.3697(5) 0.3334(5) 0.5328(3) 0.057(2) Uani 1 1 d . . .
H5A H 0.3506 0.3493 0.4987 0.069 Uiso 1 1 calc R . .
C6 C 0.3095(5) 0.3010(5) 0.5608(3) 0.062(2) Uani 1 1 d . . .
H6A H 0.2485 0.2966 0.5453 0.075 Uiso 1 1 calc R . .
C7 C 0.3368(5) 0.2751(5) 0.6109(3) 0.066(2) Uani 1 1 d . . .
H7A H 0.2941 0.2525 0.6280 0.079 Uiso 1 1 calc R . .
C8 C 0.4259(5) 0.2819(5) 0.6363(3) 0.0579(19) Uani 1 1 d . . .
H8A H 0.4447 0.2651 0.6703 0.070 Uiso 1 1 calc R . .
C9 C 0.4856(5) 0.3151(4) 0.6084(2) 0.0494(18) Uani 1 1 d . . .
C10 C 0.6298(5) 0.3110(7) 0.6740(3) 0.087(3) Uani 1 1 d . . .
H10A H 0.6447 0.2510 0.6760 0.130 Uiso 1 1 calc R . .
H10B H 0.5953 0.3248 0.6995 0.130 Uiso 1 1 calc R . .
H10C H 0.6847 0.3443 0.6800 0.130 Uiso 1 1 calc R . .
C11 C 0.5473(5) 0.4027(4) 0.4905(2) 0.0477(17) Uani 1 1 d . . .
H11A H 0.6019 0.4373 0.4942 0.057 Uiso 1 1 calc R . .
H11B H 0.4960 0.4399 0.4777 0.057 Uiso 1 1 calc R . .
C12 C 0.5506(4) 0.3330(4) 0.4511(2) 0.0432(16) Uani 1 1 d . . .
H12A H 0.4935 0.3009 0.4464 0.052 Uiso 1 1 calc R . .
N13 N 0.6243(3) 0.2729(3) 0.4695(2) 0.0413(13) Uani 1 1 d D A .
H13 H 0.664(4) 0.289(5) 0.4974(16) 0.07(2) Uiso 1 1 d D . .
S14 S 0.61430(11) 0.17231(11) 0.46353(6) 0.0461(5) Uani 1 1 d D . .
O15 O 0.7035(3) 0.1382(3) 0.48099(18) 0.0558(13) Uani 1 1 d . A .
O16 O 0.5673(3) 0.1556(3) 0.41259(17) 0.0591(13) Uani 1 1 d . A .
C17 C 0.5474(5) 0.1355(3) 0.5065(4) 0.047(3) Uani 0.74(3) 1 d PGDU A 1
C18 C 0.5843(7) 0.1285(6) 0.5579(4) 0.070(3) Uani 0.74(3) 1 d PGDU A 1
H18A H 0.6450 0.1420 0.5701 0.084 Uiso 0.74(3) 1 calc PR A 1
C19 C 0.5313(10) 0.1016(6) 0.5912(4) 0.069(4) Uani 0.74(3) 1 d PGDU A 1
H19A H 0.5562 0.0969 0.6260 0.083 Uiso 0.74(3) 1 calc PR A 1
C20 C 0.4415(8) 0.0816(5) 0.5731(6) 0.064(4) Uani 0.74(3) 1 d PGDU A 1
C21 C 0.4046(5) 0.0886(6) 0.5217(6) 0.062(4) Uani 0.74(3) 1 d PGDU A 1
H21A H 0.3439 0.0751 0.5095 0.075 Uiso 0.74(3) 1 calc PR A 1
C22 C 0.4576(5) 0.1155(6) 0.4884(5) 0.062(3) Uani 0.74(3) 1 d PGDU A 1
H22A H 0.4327 0.1202 0.4537 0.074 Uiso 0.74(3) 1 calc PR A 1
C23 C 0.3840(12) 0.0511(7) 0.6101(8) 0.081(5) Uani 0.74(3) 1 d PDU A 1
H23A H 0.3642 -0.0067 0.6017 0.121 Uiso 0.74(3) 1 calc PR A 1
H23B H 0.3321 0.0879 0.6076 0.121 Uiso 0.74(3) 1 calc PR A 1
H23C H 0.4193 0.0528 0.6444 0.121 Uiso 0.74(3) 1 calc PR A 1
C17' C 0.5360(15) 0.1346(7) 0.4966(12) 0.048(8) Uiso 0.26(3) 1 d PGDU A 2
C18' C 0.5578(16) 0.1351(17) 0.5492(12) 0.064(8) Uiso 0.26(3) 1 d PGDU A 2
H18B H 0.6142 0.1554 0.5660 0.077 Uiso 0.26(3) 1 calc PR A 2
C19' C 0.496(2) 0.1058(19) 0.5769(10) 0.073(9) Uiso 0.26(3) 1 d PGDU A 2
H19B H 0.5111 0.1062 0.6125 0.087 Uiso 0.26(3) 1 calc PR A 2
C20' C 0.4131(17) 0.0758(13) 0.5520(12) 0.049(8) Uiso 0.26(3) 1 d PGDU A 2
C21' C 0.3912(14) 0.0753(18) 0.4994(12) 0.062(8) Uiso 0.26(3) 1 d PGDU A 2
H21B H 0.3349 0.0550 0.4825 0.075 Uiso 0.26(3) 1 calc PR A 2
C22' C 0.4527(18) 0.1046(17) 0.4717(10) 0.055(7) Uiso 0.26(3) 1 d PGDU A 2
H22B H 0.4379 0.1042 0.4361 0.065 Uiso 0.26(3) 1 calc PR A 2
C23' C 0.346(2) 0.0438(18) 0.5830(16) 0.074(9) Uiso 0.26(3) 1 d PDU A 2
H23D H 0.3057 0.0896 0.5876 0.112 Uiso 0.26(3) 1 calc PR A 2
H23E H 0.3781 0.0243 0.6158 0.112 Uiso 0.26(3) 1 calc PR A 2
H23F H 0.3114 -0.0029 0.5653 0.112 Uiso 0.26(3) 1 calc PR A 2
C24 C 0.5595(4) 0.3674(4) 0.3992(2) 0.0406(16) Uani 1 1 d . . .
H24A H 0.5559 0.3179 0.3763 0.049 Uiso 1 1 calc R . .
C25 C 0.6541(4) 0.4067(5) 0.4032(3) 0.0543(19) Uani 1 1 d . . .
H25A H 0.6600 0.4566 0.4254 0.065 Uiso 1 1 calc R . .
H25B H 0.6996 0.3652 0.4186 0.065 Uiso 1 1 calc R . .
O26 O 0.6701(3) 0.4311(3) 0.35545(17) 0.0534(13) Uani 1 1 d . . .
C27 C 0.6110(5) 0.5002(5) 0.3353(3) 0.0525(18) Uani 1 1 d . . .
H27A H 0.6184 0.5489 0.3590 0.063 Uiso 1 1 calc R . .
C28 C 0.5147(4) 0.4678(5) 0.3248(2) 0.0463(17) Uani 1 1 d . . .
H28A H 0.5079 0.4230 0.2990 0.056 Uiso 1 1 calc R . .
H28B H 0.4738 0.5143 0.3114 0.056 Uiso 1 1 calc R . .
C29 C 0.4899(4) 0.4328(4) 0.3728(2) 0.0397(16) Uani 1 1 d . . .
H29A H 0.4918 0.4812 0.3964 0.048 Uiso 1 1 calc R . .
O30 O 0.6311(3) 0.5235(3) 0.28952(17) 0.0594(14) Uani 1 1 d . . .
C31 C 0.7166(6) 0.5622(6) 0.2957(3) 0.083(3) Uani 1 1 d . . .
H31A H 0.7280 0.5778 0.2628 0.125 Uiso 1 1 calc R . .
H31B H 0.7623 0.5225 0.3120 0.125 Uiso 1 1 calc R . .
H31C H 0.7182 0.6127 0.3165 0.125 Uiso 1 1 calc R . .
S32 S 0.37595(11) 0.39589(12) 0.35831(7) 0.0471(5) Uani 1 1 d . . .
O33 O 0.3540(3) 0.3629(3) 0.40403(17) 0.0549(13) Uani 1 1 d . . .
O34 O 0.3221(3) 0.4637(3) 0.33258(18) 0.0567(13) Uani 1 1 d . . .
C35 C 0.3751(4) 0.3112(5) 0.3153(3) 0.0475(18) Uani 1 1 d . . .
C36 C 0.3953(4) 0.2308(5) 0.3324(3) 0.0548(19) Uani 1 1 d . . .
H36A H 0.4073 0.2198 0.3674 0.066 Uiso 1 1 calc R . .
C37 C 0.3983(5) 0.1648(5) 0.2986(3) 0.061(2) Uani 1 1 d . . .
H37A H 0.4140 0.1098 0.3110 0.073 Uiso 1 1 calc R . .
C38 C 0.3785(5) 0.1788(6) 0.2465(3) 0.062(2) Uani 1 1 d . . .
C39 C 0.3597(5) 0.2605(6) 0.2301(3) 0.061(2) Uani 1 1 d . . .
H39A H 0.3482 0.2718 0.1951 0.073 Uiso 1 1 calc R . .
C40 C 0.3570(4) 0.3273(5) 0.2637(3) 0.0540(18) Uani 1 1 d . . .
H40A H 0.3431 0.3827 0.2515 0.065 Uiso 1 1 calc R . .
C41 C 0.3790(5) 0.1079(6) 0.2095(4) 0.083(3) Uani 1 1 d . . .
H41A H 0.3235 0.0761 0.2055 0.124 Uiso 1 1 calc R . .
H41B H 0.4294 0.0705 0.2219 0.124 Uiso 1 1 calc R . .
H41C H 0.3847 0.1314 0.1770 0.124 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
C2 N1 C9 108.4(5) . . ?
C2 N1 C10 126.9(6) . . ?
C9 N1 C10 124.7(7) . . ?
N1 C2 C3 111.0(6) . . ?
C2 C3 C4 105.8(6) . . ?
C2 C3 C11 126.6(6) . . ?
C4 C3 C11 127.6(6) . . ?
C9 C4 C5 118.9(7) . . ?
C9 C4 C3 107.5(6) . . ?
C5 C4 C3 133.6(6) . . ?
C6 C5 C4 117.5(7) . . ?
C7 C6 C5 122.2(7) . . ?
C6 C7 C8 121.6(7) . . ?
C9 C8 C7 116.0(7) . . ?
N1 C9 C8 128.9(6) . . ?
N1 C9 C4 107.3(6) . . ?
C8 C9 C4 123.8(6) . . ?
C3 C11 C12 114.4(6) . . ?
N13 C12 C24 109.3(5) . . ?
N13 C12 C11 110.9(5) . . ?
C24 C12 C11 113.6(6) . . ?
C12 N13 S14 123.6(4) . . ?
O16 S14 O15 119.6(3) . . ?
O16 S14 N13 107.3(3) . . ?
O15 S14 N13 105.8(3) . . ?
O16 S14 C17' 99.8(12) . . ?
O15 S14 C17' 113.8(9) . . ?
N13 S14 C17' 110.4(5) . . ?
O16 S14 C17 108.8(4) . . ?
O15 S14 C17 106.8(4) . . ?
N13 S14 C17 108.1(3) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 S14 120.3(5) . . ?
C22 C17 S14 119.6(5) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C23 119.6(8) . . ?
C21 C20 C23 120.4(8) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
C18' C17' C22' 120.0 . . ?
C18' C17' S14 118.5(19) . . ?
C22' C17' S14 121.5(19) . . ?
C19' C18' C17' 120.0 . . ?
C18' C19' C20' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' C23' 121(2) . . ?
C19' C20' C23' 119(2) . . ?
C20' C21' C22' 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C12 C24 C29 118.5(5) . . ?
C12 C24 C25 109.4(5) . . ?
C29 C24 C25 107.8(5) . . ?
O26 C25 C24 112.1(5) . . ?
C25 O26 C27 109.7(5) . . ?
O30 C27 O26 107.6(6) . . ?
O30 C27 C28 107.6(5) . . ?
O26 C27 C28 108.6(6) . . ?
C27 C28 C29 111.0(5) . . ?
C28 C29 C24 111.6(5) . . ?
C28 C29 S32 109.2(4) . . ?
C24 C29 S32 115.2(4) . . ?
C27 O30 C31 112.0(6) . . ?
O34 S32 O33 118.2(3) . . ?
O34 S32 C35 108.4(3) . . ?
O33 S32 C35 108.6(3) . . ?
O34 S32 C29 107.2(3) . . ?
O33 S32 C29 108.3(3) . . ?
C35 S32 C29 105.3(3) . . ?
C36 C35 C40 119.7(7) . . ?
C36 C35 S32 120.6(6) . . ?
C40 C35 S32 119.7(6) . . ?
C35 C36 C37 120.6(7) . . ?
C36 C37 C38 120.9(8) . . ?
C39 C38 C37 117.6(8) . . ?
C39 C38 C41 120.7(8) . . ?
C37 C38 C41 121.7(9) . . ?
C38 C39 C40 121.9(7) . . ?
C35 C40 C39 119.3(7) . . ?
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
N1 C2 1.359(9) . ?
N1 C9 1.387(9) . ?
N1 C10 1.462(9) . ?
C2 C3 1.374(9) . ?
C3 C4 1.429(9) . ?
C3 C11 1.508(9) . ?
C4 C9 1.408(9) . ?
C4 C5 1.409(9) . ?
C5 C6 1.398(10) . ?
C6 C7 1.390(11) . ?
C7 C8 1.394(11) . ?
C8 C9 1.393(10) . ?
C11 C12 1.534(9) . ?
C12 N13 1.473(8) . ?
C12 C24 1.533(9) . ?
N13 S14 1.594(6) . ?
S14 O16 1.438(5) . ?
S14 O15 1.447(5) . ?
S14 C17' 1.732(12) . ?
S14 C17 1.789(5) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.532(10) . ?
C21 C22 1.3900 . ?
C17' C18' 1.3900 . ?
C17' C22' 1.3900 . ?
C18' C19' 1.3900 . ?
C19' C20' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' C23' 1.533(19) . ?
C21' C22' 1.3900 . ?
C24 C29 1.543(9) . ?
C24 C25 1.550(9) . ?
C25 O26 1.412(8) . ?
O26 C27 1.446(9) . ?
C27 O30 1.380(8) . ?
C27 C28 1.522(9) . ?
C28 C29 1.524(9) . ?
C29 S32 1.795(6) . ?
O30 C31 1.416(9) . ?
S32 O34 1.435(5) . ?
S32 O33 1.439(5) . ?
S32 C35 1.765(7) . ?
C35 C36 1.358(10) . ?
C35 C40 1.388(9) . ?
C36 C37 1.390(10) . ?
C37 C38 1.393(11) . ?
C38 C39 1.371(11) . ?
C38 C41 1.499(11) . ?
C39 C40 1.394(10) . ?
