#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:55:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178411 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/32/4023245.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_4023245
loop_
_publ_author_name
'Clare E. Jamookeeah'
'Christopher D. Beadle'
'Richard F. W. Jackson'
'Joseph P. A. Harrity'
_publ_section_title
;
 Investigation of a Flexible Enantiospecific Approach to Aziridines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1128
_journal_page_last               1130
_journal_paper_doi               10.1021/jo7023637
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_sum            'C30 H29 N O3 S'
_chemical_formula_weight         483.60
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.839(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.947(2)
_cell_length_b                   19.636(4)
_cell_length_c                   14.563(3)
_cell_measurement_reflns_used    1203
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      2.31
_cell_volume                     2528.1(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      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24258
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0587
_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)+(0.0792P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                5680
_reflns_number_total             8921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7023637-File002.cif
_cod_data_source_block           ohj132m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_absolute_configuration' value 'UNK' changed to 'unk' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 21'
_cod_database_code               4023245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.02893(13) 0.71030(7) 0.75957(8) 0.0344(3) Uani 1 1 d . . .
N1 N 0.8299(4) 0.52008(19) 0.9148(2) 0.0287(9) Uani 1 1 d . . .
O1 O 1.0395(3) 0.63093(16) 0.7726(2) 0.0331(8) Uani 1 1 d . . .
O2 O 0.8982(4) 0.72703(17) 0.6933(2) 0.0402(9) Uani 1 1 d . . .
O3 O 1.1758(4) 0.72976(19) 0.7411(2) 0.0490(10) Uani 1 1 d . . .
C1 C 0.8329(5) 0.5234(2) 1.0188(3) 0.0261(10) Uani 1 1 d . . .
C2 C 0.9500(5) 0.5508(3) 0.8726(3) 0.0305(11) Uani 1 1 d . . .
H2 H 1.0350 0.5701 0.9177 0.037 Uiso 1 1 calc R . .
C3 C 0.9342(6) 0.4751(3) 0.8768(4) 0.0443(14) Uani 1 1 d . . .
H3A H 0.8965 0.4508 0.8183 0.053 Uiso 1 1 calc R . .
H3B H 1.0091 0.4498 0.9210 0.053 Uiso 1 1 calc R . .
C4 C 0.9006(5) 0.5946(3) 0.7872(3) 0.0294(11) Uani 1 1 d . . .
H4 H 0.8238 0.6284 0.8015 0.035 Uiso 1 1 calc R . .
C5 C 1.0003(5) 0.7421(2) 0.8681(3) 0.0281(11) Uani 1 1 d . . .
C6 C 1.1226(5) 0.7482(3) 0.9401(4) 0.0406(13) Uani 1 1 d . . .
H6 H 1.2214 0.7358 0.9299 0.049 Uiso 1 1 calc R . .
C7 C 1.0998(5) 0.7721(3) 1.0259(4) 0.0385(13) Uani 1 1 d . . .
H7 H 1.1840 0.7770 1.0739 0.046 Uiso 1 1 calc R . .
C8 C 0.9568(5) 0.7893(2) 1.0439(3) 0.0284(11) Uani 1 1 d . . .
C9 C 0.8362(5) 0.7834(3) 0.9702(4) 0.0412(14) Uani 1 1 d . . .
H9 H 0.7371 0.7953 0.9803 0.049 Uiso 1 1 calc R . .
C10 C 0.8580(5) 0.7611(3) 0.8840(4) 0.0418(14) Uani 1 1 d . . .
H10 H 0.7747 0.7586 0.8350 0.050 Uiso 1 1 calc R . .
C11 C 0.9279(5) 0.8119(3) 1.1369(3) 0.0358(12) Uani 1 1 d . . .
H11A H 1.0242 0.8231 1.1757 0.054 Uiso 1 1 calc R . .
H11B H 0.8779 0.7752 1.1662 0.054 Uiso 1 1 calc R . .
H11C H 0.8627 0.8522 1.1300 0.054 Uiso 1 1 calc R . .
C12 C 0.8376(6) 0.5559(3) 0.6993(3) 0.0458(14) Uani 1 1 d . . .
H12A H 0.8077 0.5882 0.6485 0.069 Uiso 1 1 calc R . .
H12B H 0.7492 0.5293 0.7101 0.069 Uiso 1 1 calc R . .
H12C H 0.9153 0.5251 0.6824 0.069 Uiso 1 1 calc R . .
C13 C 0.7385(5) 0.5864(2) 1.0367(3) 0.0287(11) Uani 1 1 d . . .
C14 C 0.6325(5) 0.6131(3) 0.9656(4) 0.0381(13) Uani 1 1 d . . .
H14 H 0.6254 0.5955 0.9043 0.046 Uiso 1 1 calc R . .
C15 C 0.5363(6) 0.6661(3) 0.9846(4) 0.0495(15) Uani 1 1 d . . .
H15 H 0.4648 0.6844 0.9358 0.059 Uiso 1 1 calc R . .
C16 C 0.5447(6) 0.6917(3) 1.0727(4) 0.0463(15) Uani 1 1 d . . .
H16 H 0.4799 0.7278 1.0850 0.056 Uiso 1 1 calc R . .
C17 C 0.6477(6) 0.6646(3) 1.1437(4) 0.0457(14) Uani 1 1 d . . .
H17 H 0.6531 0.6821 1.2050 0.055 Uiso 1 1 calc R . .
C18 C 0.7428(5) 0.6124(3) 1.1262(3) 0.0345(12) Uani 1 1 d . . .
H18 H 0.8123 0.5939 1.1758 0.041 Uiso 1 1 calc R . .
C19 C 0.9968(5) 0.5265(2) 1.0693(3) 0.0286(11) Uani 1 1 d . . .
C20 C 1.0724(5) 0.5887(3) 1.0856(3) 0.0382(13) Uani 1 1 d . . .
H20 H 1.0174 0.6299 1.0731 0.046 Uiso 1 1 calc R . .
C21 C 1.2267(6) 0.5916(3) 1.1199(3) 0.0468(15) Uani 1 1 d . . .
H21 H 1.2755 0.6344 1.1304 0.056 Uiso 1 1 calc R . .
C22 C 1.3091(6) 0.5321(4) 1.1387(4) 0.0522(17) Uani 1 1 d . . .
H22 H 1.4145 0.5339 1.1613 0.063 Uiso 1 1 calc R . .
C23 C 1.2360(6) 0.4699(3) 1.1239(3) 0.0476(15) Uani 1 1 d . . .
H23 H 1.2918 0.4289 1.1370 0.057 Uiso 1 1 calc R . .
C24 C 1.0821(5) 0.4666(3) 1.0902(3) 0.0355(12) Uani 1 1 d . . .
H24 H 1.0339 0.4235 1.0812 0.043 Uiso 1 1 calc R . .
C25 C 0.7459(5) 0.4606(2) 1.0469(3) 0.0233(10) Uani 1 1 d . . .
C26 C 0.7563(5) 0.4432(2) 1.1410(3) 0.0326(12) Uani 1 1 d . . .
H26 H 0.8222 0.4677 1.1867 0.039 Uiso 1 1 calc R . .
C27 C 0.6707(5) 0.3903(3) 1.1670(3) 0.0339(12) Uani 1 1 d . . .
H27 H 0.6794 0.3784 1.2309 0.041 Uiso 1 1 calc R . .
C28 C 0.5731(5) 0.3545(3) 1.1027(3) 0.0317(11) Uani 1 1 d . . .
H28 H 0.5162 0.3176 1.1215 0.038 Uiso 1 1 calc R . .
C29 C 0.5588(5) 0.3729(2) 1.0102(3) 0.0343(12) Uani 1 1 d . . .
H29 H 0.4899 0.3491 0.9652 0.041 Uiso 1 1 calc R . .
C30 C 0.6450(5) 0.4262(2) 0.9822(3) 0.0334(12) Uani 1 1 d . . .
H30 H 0.6341 0.4387 0.9185 0.040 Uiso 1 1 calc R . .
S1A S 0.51935(14) 0.34540(7) 0.73463(8) 0.0354(3) Uani 1 1 d . . .
N1A N 0.2916(4) 0.5491(2) 0.5830(2) 0.0290(9) Uani 1 1 d . . .
O1A O 0.5247(4) 0.42501(16) 0.7382(2) 0.0361(8) Uani 1 1 d . . .
O2A O 0.3838(4) 0.32216(18) 0.7658(2) 0.0490(10) Uani 1 1 d . . .
O3A O 0.6629(4) 0.3247(2) 0.7835(2) 0.0513(10) Uani 1 1 d . . .
C1A C 0.2672(5) 0.5489(2) 0.4787(3) 0.0278(11) Uani 1 1 d . . .
C2A C 0.4176(6) 0.5873(3) 0.6359(3) 0.0370(13) Uani 1 1 d . . .
H2A1 H 0.4005 0.6093 0.6946 0.044 Uiso 1 1 calc R . .
H2A2 H 0.4859 0.6124 0.6005 0.044 Uiso 1 1 calc R . .
C3A C 0.4209(5) 0.5117(2) 0.6329(3) 0.0300(11) Uani 1 1 d . . .
H3A1 H 0.4907 0.4924 0.5922 0.036 Uiso 1 1 calc R . .
C4A C 0.3841(5) 0.4633(3) 0.7077(3) 0.0363(13) Uani 1 1 d . . .
H4A H 0.3041 0.4309 0.6793 0.044 Uiso 1 1 calc R . .
C5A C 0.5103(5) 0.3243(2) 0.6169(3) 0.0299(12) Uani 1 1 d . . .
C6A C 0.6412(5) 0.3114(3) 0.5797(3) 0.0348(12) Uani 1 1 d . . .
H6A H 0.7371 0.3147 0.6179 0.042 Uiso 1 1 calc R . .
C7A C 0.6323(5) 0.2937(3) 0.4873(3) 0.0344(12) Uani 1 1 d . . .
H7A H 0.7222 0.2840 0.4625 0.041 Uiso 1 1 calc R . .
C8A C 0.4940(5) 0.2900(2) 0.4304(3) 0.0286(11) Uani 1 1 d . . .
C9A C 0.3626(5) 0.3017(2) 0.4687(3) 0.0328(12) Uani 1 1 d . . .
H9A H 0.2669 0.2983 0.4304 0.039 Uiso 1 1 calc R . .
C10A C 0.3699(5) 0.3183(2) 0.5611(3) 0.0306(11) Uani 1 1 d . . .
H10A H 0.2796 0.3255 0.5866 0.037 Uiso 1 1 calc R . .
C11A C 0.4827(6) 0.2734(3) 0.3289(3) 0.0384(13) Uani 1 1 d . . .
H11D H 0.4058 0.2380 0.3125 0.058 Uiso 1 1 calc R . .
H11E H 0.5807 0.2568 0.3160 0.058 Uiso 1 1 calc R . .
H11F H 0.4540 0.3144 0.2920 0.058 Uiso 1 1 calc R . .
C12A C 0.3323(6) 0.4972(3) 0.7907(3) 0.0441(14) Uani 1 1 d . . .
H12D H 0.3010 0.4623 0.8319 0.066 Uiso 1 1 calc R . .
H12E H 0.2467 0.5273 0.7694 0.066 Uiso 1 1 calc R . .
H12F H 0.4157 0.5239 0.8245 0.066 Uiso 1 1 calc R . .
C13A C 0.1690(5) 0.6107(2) 0.4460(3) 0.0280(11) Uani 1 1 d . . .
C14A C 0.1470(5) 0.6284(2) 0.3516(3) 0.0332(12) Uani 1 1 d . . .
H14A H 0.1982 0.6035 0.3099 0.040 Uiso 1 1 calc R . .
C15A C 0.0528(5) 0.6811(3) 0.3183(3) 0.0378(13) Uani 1 1 d . . .
H15A H 0.0375 0.6915 0.2538 0.045 Uiso 1 1 calc R . .
C16A C -0.0197(5) 0.7190(3) 0.3783(3) 0.0374(12) Uani 1 1 d . . .
H16A H -0.0827 0.7562 0.3557 0.045 Uiso 1 1 calc R . .
C17A C 0.0004(5) 0.7023(3) 0.4707(3) 0.0333(12) Uani 1 1 d . . .
H17A H -0.0502 0.7279 0.5120 0.040 Uiso 1 1 calc R . .
C18A C 0.0928(5) 0.6489(3) 0.5050(3) 0.0339(12) Uani 1 1 d . . .
H18A H 0.1046 0.6380 0.5693 0.041 Uiso 1 1 calc R . .
C19A C 0.4179(5) 0.5504(3) 0.4399(3) 0.0293(11) Uani 1 1 d . . .
C20A C 0.4906(5) 0.6110(3) 0.4275(3) 0.0364(12) Uani 1 1 d . . .
H20A H 0.4412 0.6527 0.4370 0.044 Uiso 1 1 calc R . .
C21A C 0.6337(6) 0.6130(3) 0.4014(4) 0.0452(14) Uani 1 1 d . . .
H21A H 0.6802 0.6555 0.3927 0.054 Uiso 1 1 calc R . .
C22A C 0.7085(6) 0.5527(4) 0.3883(4) 0.0516(15) Uani 1 1 d . . .
H22A H 0.8069 0.5535 0.3715 0.062 Uiso 1 1 calc R . .
C23A C 0.6381(5) 0.4915(3) 0.4002(3) 0.0426(14) Uani 1 1 d . . .
H23A H 0.6880 0.4500 0.3903 0.051 Uiso 1 1 calc R . .
C24A C 0.4955(5) 0.4896(3) 0.4263(3) 0.0346(12) Uani 1 1 d . . .
H24A H 0.4496 0.4469 0.4350 0.042 Uiso 1 1 calc R . .
C25A C 0.1693(5) 0.4851(2) 0.4492(3) 0.0261(11) Uani 1 1 d . . .
C26A C 0.1573(5) 0.4597(2) 0.3592(3) 0.0297(11) Uani 1 1 d . . .
H26A H 0.2141 0.4797 0.3161 0.036 Uiso 1 1 calc R . .
C27A C 0.0617(6) 0.4047(3) 0.3323(4) 0.0372(13) Uani 1 1 d . . .
H27A H 0.0540 0.3874 0.2708 0.045 Uiso 1 1 calc R . .
C28A C -0.0214(5) 0.3753(3) 0.3934(3) 0.0353(12) Uani 1 1 d . . .
H28A H -0.0852 0.3375 0.3745 0.042 Uiso 1 1 calc R . .
C29A C -0.0122(5) 0.4006(3) 0.4822(4) 0.0353(12) Uani 1 1 d . . .
H29A H -0.0707 0.3807 0.5244 0.042 Uiso 1 1 calc R . .
C30A C 0.0822(5) 0.4552(2) 0.5102(3) 0.0293(11) Uani 1 1 d . . .
H30A H 0.0878 0.4724 0.5716 0.035 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
O3 S1 O2 119.2(2) . . ?
O3 S1 O1 104.3(2) . . ?
O2 S1 O1 109.6(2) . . ?
O3 S1 C5 109.8(2) . . ?
O2 S1 C5 107.9(2) . . ?
O1 S1 C5 105.0(2) . . ?
C2 N1 C3 62.0(3) . . ?
C2 N1 C1 120.5(3) . . ?
C3 N1 C1 119.6(4) . . ?
C4 O1 S1 117.5(3) . . ?
N1 C1 C19 110.4(3) . . ?
N1 C1 C25 107.4(3) . . ?
C19 C1 C25 112.7(4) . . ?
N1 C1 C13 106.1(3) . . ?
C19 C1 C13 113.2(4) . . ?
C25 C1 C13 106.5(3) . . ?
N1 C2 C3 59.2(3) . . ?
N1 C2 C4 116.2(4) . . ?
C3 C2 C4 125.3(5) . . ?
N1 C2 H2 114.7 . . ?
C3 C2 H2 114.7 . . ?
C4 C2 H2 114.7 . . ?
N1 C3 C2 58.9(3) . . ?
N1 C3 H3A 117.9 . . ?
C2 C3 H3A 117.9 . . ?
N1 C3 H3B 117.9 . . ?
C2 C3 H3B 117.9 . . ?
H3A C3 H3B 115.0 . . ?
O1 C4 C2 104.2(3) . . ?
O1 C4 C12 109.4(4) . . ?
C2 C4 C12 115.5(4) . . ?
O1 C4 H4 109.2 . . ?
C2 C4 H4 109.2 . . ?
C12 C4 H4 109.2 . . ?
C10 C5 C6 119.1(5) . . ?
C10 C5 S1 120.9(4) . . ?
C6 C5 S1 120.0(3) . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 117.3(4) . . ?
C7 C8 C11 122.7(4) . . ?
C9 C8 C11 120.0(4) . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C5 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.3(4) . . ?
C14 C13 C1 120.3(4) . . ?
C18 C13 C1 120.9(4) . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 C24 117.4(4) . . ?
C20 C19 C1 121.1(4) . . ?
C24 C19 C1 121.1(4) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 119.1(4) . . ?
C30 C25 C1 120.9(4) . . ?
C26 C25 C1 119.6(4) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.1(4) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
O3A S1A O2A 119.4(2) . . ?
O3A S1A O1A 104.3(2) . . ?
O2A S1A O1A 109.3(2) . . ?
O3A S1A C5A 108.8(2) . . ?
O2A S1A C5A 108.7(2) . . ?
O1A S1A C5A 105.4(2) . . ?
C3A N1A C2A 60.8(3) . . ?
C3A N1A C1A 118.8(3) . . ?
C2A N1A C1A 120.8(4) . . ?
C4A O1A S1A 118.7(3) . . ?
N1A C1A C13A 107.5(3) . . ?
N1A C1A C19A 111.8(3) . . ?
C13A C1A C19A 111.4(4) . . ?
N1A C1A C25A 105.7(4) . . ?
C13A C1A C25A 106.3(3) . . ?
C19A C1A C25A 113.8(4) . . ?
N1A C2A C3A 59.4(3) . . ?
N1A C2A H2A1 117.8 . . ?
C3A C2A H2A1 117.8 . . ?
N1A C2A H2A2 117.8 . . ?
C3A C2A H2A2 117.8 . . ?
H2A1 C2A H2A2 115.0 . . ?
N1A C3A C2A 59.8(3) . . ?
N1A C3A C4A 115.3(4) . . ?
C2A C3A C4A 126.6(4) . . ?
N1A C3A H3A1 114.4 . . ?
C2A C3A H3A1 114.4 . . ?
C4A C3A H3A1 114.4 . . ?
O1A C4A C12A 109.6(4) . . ?
O1A C4A C3A 105.5(3) . . ?
C12A C4A C3A 115.1(5) . . ?
O1A C4A H4A 108.8 . . ?
C12A C4A H4A 108.8 . . ?
C3A C4A H4A 108.8 . . ?
C6A C5A C10A 119.7(4) . . ?
C6A C5A S1A 120.7(3) . . ?
C10A C5A S1A 119.5(3) . . ?
C7A C6A C5A 120.0(4) . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C8A 120.7(4) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C7A C8A C9A 118.9(4) . . ?
C7A C8A C11A 121.4(4) . . ?
C9A C8A C11A 119.7(4) . . ?
C10A C9A C8A 120.9(4) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C5A 119.6(4) . . ?
C9A C10A H10A 120.2 . . ?
C5A C10A H10A 120.2 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C4A C12A H12D 109.5 . . ?
C4A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C4A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C18A C13A C14A 117.5(4) . . ?
C18A C13A C1A 123.1(4) . . ?
C14A C13A C1A 119.3(4) . . ?
C15A C14A C13A 121.3(4) . . ?
C15A C14A H14A 119.4 . . ?
C13A C14A H14A 119.4 . . ?
C14A C15A C16A 120.2(5) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C17A C16A C15A 119.2(5) . . ?
C17A C16A H16A 120.4 . . ?
C15A C16A H16A 120.4 . . ?
C16A C17A C18A 121.2(4) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C17A C18A C13A 120.5(5) . . ?
C17A C18A H18A 119.7 . . ?
C13A C18A H18A 119.7 . . ?
C20A C19A C24A 117.4(4) . . ?
C20A C19A C1A 121.3(4) . . ?
C24A C19A C1A 120.9(4) . . ?
C19A C20A C21A 122.0(5) . . ?
C19A C20A H20A 119.0 . . ?
C21A C20A H20A 119.0 . . ?
C22A C21A C20A 119.9(5) . . ?
C22A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
C23A C22A C21A 119.1(5) . . ?
C23A C22A H22A 120.4 . . ?
C21A C22A H22A 120.4 . . ?
C22A C23A C24A 121.0(5) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A H23A 119.5 . . ?
C23A C24A C19A 120.6(5) . . ?
C23A C24A H24A 119.7 . . ?
C19A C24A H24A 119.7 . . ?
C26A C25A C30A 118.5(4) . . ?
C26A C25A C1A 120.6(4) . . ?
C30A C25A C1A 120.7(4) . . ?
C25A C26A C27A 119.8(4) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C28A C27A C26A 120.9(5) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C29A C28A C27A 119.8(5) . . ?
C29A C28A H28A 120.1 . . ?
C27A C28A H28A 120.1 . . ?
C28A C29A C30A 120.1(5) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.8(4) . . ?
C29A C30A H30A 119.6 . . ?
C25A C30A H30A 119.6 . . ?
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 O3 1.434(3) . ?
S1 O2 1.435(3) . ?
S1 O1 1.571(3) . ?
S1 C5 1.754(5) . ?
N1 C2 1.449(5) . ?
N1 C3 1.454(6) . ?
N1 C1 1.512(5) . ?
O1 C4 1.476(5) . ?
C1 C19 1.538(6) . ?
C1 C25 1.546(6) . ?
C1 C13 1.543(6) . ?
C2 C3 1.494(7) . ?
C2 C4 1.520(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C12 1.522(7) . ?
C4 H4 1.0000 . ?
C5 C10 1.380(6) . ?
C5 C6 1.399(7) . ?
C6 C7 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(7) . ?
C8 C11 1.484(7) . ?
C9 C10 1.372(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.394(7) . ?
C13 C18 1.395(6) . ?
C14 C15 1.406(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.400(6) . ?
C19 C24 1.408(7) . ?
C20 C21 1.395(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.378(6) . ?
C25 C26 1.401(6) . ?
C26 C27 1.377(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
S1A O3A 1.429(3) . ?
S1A O2A 1.434(4) . ?
S1A O1A 1.564(4) . ?
S1A C5A 1.753(5) . ?
N1A C3A 1.465(5) . ?
N1A C2A 1.470(6) . ?
N1A C1A 1.502(5) . ?
O1A C4A 1.475(5) . ?
C1A C13A 1.531(6) . ?
C1A C19A 1.540(6) . ?
C1A C25A 1.551(6) . ?
C2A C3A 1.485(6) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.519(6) . ?
C3A H3A1 1.0000 . ?
C4A C12A 1.513(7) . ?
C4A H4A 1.0000 . ?
C5A C6A 1.388(6) . ?
C5A C10A 1.393(6) . ?
C6A C7A 1.380(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.381(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.395(6) . ?
C8A C11A 1.502(6) . ?
C9A C10A 1.376(6) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C18A 1.395(6) . ?
C13A C14A 1.402(6) . ?
C14A C15A 1.375(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.383(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.370(6) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.381(7) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.381(7) . ?
C19A C24A 1.410(7) . ?
C20A C21A 1.391(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.387(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.380(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.386(7) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.392(6) . ?
C25A C30A 1.398(6) . ?
C26A C27A 1.396(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.372(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.377(7) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.386(7) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
