#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:32:43 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180304 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151866.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_7151866
loop_
_publ_author_name
'Zhang, Fan'
'Liu, Zhen-Jiang'
'Liu, Jin-Tao'
_publ_section_title
;
 Asymmetric aza-Henry reaction of chiral fluoroalkyl α,β-unsaturated
 N-tert-butanesulfinyl ketoimines: an efficient approach to enantiopure
 fluoroalkylated α,β-diamines and α,β-diamino acids.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3625
_journal_page_last               3628
_journal_paper_doi               10.1039/c1ob05132f
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C15 H19 F3 N2 O3 S'
_chemical_formula_weight         364.38
_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                98.890(2)
_cell_angle_beta                 92.687(2)
_cell_angle_gamma                95.661(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1431(10)
_cell_length_b                   9.1984(11)
_cell_length_c                   21.398(3)
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.817
_cell_measurement_theta_min      4.486
_cell_volume                     1765.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9748
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.223
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0562
_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)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                3947
_reflns_number_total             6828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05132f.txt
_cod_data_source_block           cd29256
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151866
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 0.07646(7) 0.55995(8) 0.32051(3) 0.0504(2) Uani 1 1 d . . .
S2 S 0.48620(8) 0.46119(8) 0.18057(3) 0.0507(2) Uani 1 1 d . . .
F1 F -0.08054(19) 0.83376(19) 0.46905(7) 0.0766(5) Uani 1 1 d . . .
F2 F -0.1135(2) 1.00303(19) 0.41299(8) 0.0827(6) Uani 1 1 d . . .
F3 F 0.08993(19) 0.9057(2) 0.41238(8) 0.0833(6) Uani 1 1 d . . .
F4 F 0.65935(19) 0.20240(19) 0.02063(7) 0.0736(5) Uani 1 1 d . . .
F5 F 0.6850(2) 0.02270(19) 0.07132(8) 0.0884(6) Uani 1 1 d . . .
F6 F 0.4761(2) 0.1054(2) 0.06347(8) 0.0904(6) Uani 1 1 d . . .
O1 O 0.0085(2) 0.4416(2) 0.27056(9) 0.0854(7) Uani 1 1 d . . .
O2 O -0.3138(3) 0.5521(3) 0.42506(12) 0.0928(8) Uani 1 1 d . . .
O3 O -0.4055(3) 0.7540(3) 0.45445(12) 0.1070(9) Uani 1 1 d . . .
O4 O 0.5789(3) 0.5604(2) 0.23002(9) 0.0941(8) Uani 1 1 d . . .
O5 O 0.8676(3) 0.4800(3) 0.08436(12) 0.1017(9) Uani 1 1 d . . .
O6 O 0.9794(3) 0.2892(3) 0.05863(11) 0.0980(8) Uani 1 1 d . . .
N1 N -0.0509(3) 0.6222(3) 0.36715(11) 0.0556(6) Uani 1 1 d D . .
N2 N -0.3392(3) 0.6760(3) 0.41815(12) 0.0665(7) Uani 1 1 d . . .
N3 N 0.5881(3) 0.3857(3) 0.12510(11) 0.0629(7) Uani 1 1 d D . .
N4 N 0.8974(3) 0.3579(3) 0.09125(12) 0.0660(7) Uani 1 1 d . . .
C1 C -0.1180(3) 0.7564(3) 0.35886(11) 0.0477(7) Uani 1 1 d . . .
C2 C -0.0549(3) 0.8763(3) 0.41319(14) 0.0605(8) Uani 1 1 d . . .
C3 C -0.2863(3) 0.7341(3) 0.36062(12) 0.0566(7) Uani 1 1 d . . .
H3C H -0.3247 0.8281 0.3588 0.068 Uiso 1 1 calc R . .
H3D H -0.3261 0.6658 0.3232 0.068 Uiso 1 1 calc R . .
C4 C -0.0929(4) 0.7950(4) 0.29292(16) 0.0727(9) Uani 1 1 d . . .
H4 H -0.1342 0.7222 0.2601 0.087 Uiso 1 1 calc R . .
C5 C -0.0296(4) 0.9021(4) 0.27483(17) 0.0826(10) Uani 1 1 d . . .
H5 H 0.0041 0.9810 0.3065 0.099 Uiso 1 1 calc R . .
C6 C 0.0013(3) 0.9244(3) 0.20922(13) 0.0579(8) Uani 1 1 d . . .
C7 C -0.0562(4) 0.8331(4) 0.15535(16) 0.0725(9) Uani 1 1 d . . .
H7 H -0.1264 0.7545 0.1582 0.087 Uiso 1 1 calc R . .
C8 C -0.0116(5) 0.8562(5) 0.09734(16) 0.0879(11) Uani 1 1 d . . .
H8 H -0.0525 0.7936 0.0611 0.106 Uiso 1 1 calc R . .
C9 C 0.0903(5) 0.9680(5) 0.09198(18) 0.0894(12) Uani 1 1 d . . .
H9 H 0.1228 0.9802 0.0524 0.107 Uiso 1 1 calc R . .
C10 C 0.1457(4) 1.0627(4) 0.1441(2) 0.0934(12) Uani 1 1 d . . .
H10 H 0.2135 1.1426 0.1401 0.112 Uiso 1 1 calc R . .
C11 C 0.1024(4) 1.0415(4) 0.20303(17) 0.0791(10) Uani 1 1 d . . .
H11 H 0.1416 1.1067 0.2388 0.095 Uiso 1 1 calc R . .
C12 C 0.1760(3) 0.4664(3) 0.37644(13) 0.0590(8) Uani 1 1 d . . .
C13 C 0.2381(4) 0.5837(4) 0.43242(14) 0.0925(12) Uani 1 1 d . . .
H13A H 0.1592 0.6155 0.4574 0.139 Uiso 1 1 calc R . .
H13B H 0.2873 0.6668 0.4169 0.139 Uiso 1 1 calc R . .
H13C H 0.3069 0.5424 0.4581 0.139 Uiso 1 1 calc R . .
C14 C 0.0778(4) 0.3437(4) 0.39672(18) 0.0990(12) Uani 1 1 d . . .
H14A H 0.0236 0.2859 0.3602 0.148 Uiso 1 1 calc R . .
H14B H 0.0104 0.3851 0.4258 0.148 Uiso 1 1 calc R . .
H14C H 0.1368 0.2816 0.4171 0.148 Uiso 1 1 calc R . .
C15 C 0.3016(4) 0.4066(4) 0.33868(17) 0.0949(12) Uani 1 1 d . . .
H15A H 0.3590 0.3533 0.3642 0.142 Uiso 1 1 calc R . .
H15B H 0.3632 0.4876 0.3271 0.142 Uiso 1 1 calc R . .
H15C H 0.2613 0.3415 0.3011 0.142 Uiso 1 1 calc R . .
C16 C 0.6597(3) 0.2548(3) 0.13274(11) 0.0454(6) Uani 1 1 d . . .
C17 C 0.6195(3) 0.1452(3) 0.07160(13) 0.0575(7) Uani 1 1 d . . .
C18 C 0.8277(3) 0.2871(3) 0.14259(12) 0.0594(8) Uani 1 1 d . . .
H18A H 0.8520 0.3517 0.1828 0.071 Uiso 1 1 calc R . .
H18B H 0.8694 0.1950 0.1450 0.071 Uiso 1 1 calc R . .
C19 C 0.5986(3) 0.1818(3) 0.18642(12) 0.0570(7) Uani 1 1 d . . .
H19 H 0.5106 0.1208 0.1770 0.068 Uiso 1 1 calc R . .
C20 C 0.6547(3) 0.1950(3) 0.24323(13) 0.0594(8) Uani 1 1 d . . .
H20 H 0.7471 0.2484 0.2523 0.071 Uiso 1 1 calc R . .
C21 C 0.5846(3) 0.1322(3) 0.29590(12) 0.0519(7) Uani 1 1 d . . .
C22 C 0.6337(3) 0.1902(3) 0.35743(13) 0.0643(8) Uani 1 1 d . . .
H22 H 0.7144 0.2618 0.3651 0.077 Uiso 1 1 calc R . .
C23 C 0.5643(4) 0.1431(4) 0.40763(14) 0.0765(10) Uani 1 1 d . . .
H23 H 0.5979 0.1846 0.4488 0.092 Uiso 1 1 calc R . .
C24 C 0.4492(4) 0.0382(4) 0.39801(15) 0.0742(9) Uani 1 1 d . . .
H24 H 0.4027 0.0082 0.4323 0.089 Uiso 1 1 calc R . .
C25 C 0.4005(4) -0.0243(4) 0.33759(16) 0.0786(9) Uani 1 1 d . . .
H25 H 0.3220 -0.0985 0.3306 0.094 Uiso 1 1 calc R . .
C26 C 0.4684(3) 0.0233(3) 0.28709(14) 0.0681(9) Uani 1 1 d . . .
H26 H 0.4346 -0.0194 0.2461 0.082 Uiso 1 1 calc R . .
C27 C 0.3974(3) 0.5831(3) 0.13368(13) 0.0586(8) Uani 1 1 d . . .
C28 C 0.3184(4) 0.4904(4) 0.07488(15) 0.1000(12) Uani 1 1 d . . .
H28A H 0.2576 0.4090 0.0867 0.150 Uiso 1 1 calc R . .
H28B H 0.3895 0.4530 0.0467 0.150 Uiso 1 1 calc R . .
H28C H 0.2580 0.5503 0.0540 0.150 Uiso 1 1 calc R . .
C29 C 0.5084(4) 0.7015(4) 0.11681(16) 0.0849(10) Uani 1 1 d . . .
H29A H 0.4577 0.7749 0.1000 0.127 Uiso 1 1 calc R . .
H29B H 0.5700 0.6576 0.0856 0.127 Uiso 1 1 calc R . .
H29C H 0.5681 0.7472 0.1541 0.127 Uiso 1 1 calc R . .
C30 C 0.2888(4) 0.6521(4) 0.17803(19) 0.1091(14) Uani 1 1 d . . .
H30A H 0.3407 0.7008 0.2168 0.164 Uiso 1 1 calc R . .
H30B H 0.2167 0.5761 0.1870 0.164 Uiso 1 1 calc R . .
H30C H 0.2406 0.7229 0.1583 0.164 Uiso 1 1 calc R . .
H1 H -0.103(3) 0.553(3) 0.3811(13) 0.074(10) Uiso 1 1 d D . .
H3 H 0.644(3) 0.451(3) 0.1108(13) 0.072(10) Uiso 1 1 d 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'
F F 0.0171 0.0103 '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
O1 S1 N1 109.78(13) . . ?
O1 S1 C12 105.54(13) . . ?
N1 S1 C12 98.69(13) . . ?
O4 S2 N3 110.44(15) . . ?
O4 S2 C27 105.32(13) . . ?
N3 S2 C27 97.69(13) . . ?
C1 N1 S1 121.48(19) . . ?
C1 N1 H1 119(2) . . ?
S1 N1 H1 112.9(19) . . ?
O3 N2 O2 123.8(3) . . ?
O3 N2 C3 118.1(3) . . ?
O2 N2 C3 118.0(3) . . ?
C16 N3 S2 120.89(19) . . ?
C16 N3 H3 113(2) . . ?
S2 N3 H3 111.8(19) . . ?
O6 N4 O5 123.6(3) . . ?
O6 N4 C18 118.0(3) . . ?
O5 N4 C18 118.4(3) . . ?
N1 C1 C2 106.8(2) . . ?
N1 C1 C4 110.5(2) . . ?
C2 C1 C4 114.3(3) . . ?
N1 C1 C3 111.8(2) . . ?
C2 C1 C3 109.4(2) . . ?
C4 C1 C3 104.0(2) . . ?
F3 C2 F2 107.4(3) . . ?
F3 C2 F1 106.5(2) . . ?
F2 C2 F1 106.8(2) . . ?
F3 C2 C1 112.3(2) . . ?
F2 C2 C1 112.8(2) . . ?
F1 C2 C1 110.7(2) . . ?
N2 C3 C1 114.2(2) . . ?
N2 C3 H3C 108.7 . . ?
C1 C3 H3C 108.7 . . ?
N2 C3 H3D 108.7 . . ?
C1 C3 H3D 108.7 . . ?
H3C C3 H3D 107.6 . . ?
C5 C4 C1 132.8(4) . . ?
C5 C4 H4 113.6 . . ?
C1 C4 H4 113.6 . . ?
C4 C5 C6 129.0(4) . . ?
C4 C5 H5 115.5 . . ?
C6 C5 H5 115.5 . . ?
C7 C6 C11 118.1(3) . . ?
C7 C6 C5 125.1(3) . . ?
C11 C6 C5 116.8(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.3(3) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C14 C12 C13 112.4(3) . . ?
C14 C12 C15 111.5(3) . . ?
C13 C12 C15 110.1(3) . . ?
C14 C12 S1 111.2(2) . . ?
C13 C12 S1 107.6(2) . . ?
C15 C12 S1 103.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C19 111.4(2) . . ?
N3 C16 C17 105.8(2) . . ?
C19 C16 C17 106.8(2) . . ?
N3 C16 C18 112.7(2) . . ?
C19 C16 C18 110.2(2) . . ?
C17 C16 C18 109.6(2) . . ?
F6 C17 F5 107.3(3) . . ?
F6 C17 F4 106.9(2) . . ?
F5 C17 F4 107.0(2) . . ?
F6 C17 C16 111.8(2) . . ?
F5 C17 C16 111.7(2) . . ?
F4 C17 C16 111.9(2) . . ?
N4 C18 C16 113.8(2) . . ?
N4 C18 H18A 108.8 . . ?
C16 C18 H18A 108.8 . . ?
N4 C18 H18B 108.8 . . ?
C16 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C16 127.3(3) . . ?
C20 C19 H19 116.4 . . ?
C16 C19 H19 116.4 . . ?
C19 C20 C21 125.5(3) . . ?
C19 C20 H20 117.3 . . ?
C21 C20 H20 117.3 . . ?
C26 C21 C22 117.4(3) . . ?
C26 C21 C20 123.7(3) . . ?
C22 C21 C20 118.8(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.6(3) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C29 C27 C28 111.3(3) . . ?
C29 C27 C30 110.4(3) . . ?
C28 C27 C30 111.2(3) . . ?
C29 C27 S2 111.1(2) . . ?
C28 C27 S2 109.1(2) . . ?
C30 C27 S2 103.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 O1 1.469(2) . ?
S1 N1 1.657(2) . ?
S1 C12 1.836(3) . ?
S2 O4 1.462(2) . ?
S2 N3 1.654(2) . ?
S2 C27 1.837(3) . ?
F1 C2 1.337(3) . ?
F2 C2 1.331(3) . ?
F3 C2 1.327(3) . ?
F4 C17 1.332(3) . ?
F5 C17 1.327(3) . ?
F6 C17 1.322(3) . ?
O2 N2 1.215(3) . ?
O3 N2 1.201(3) . ?
O5 N4 1.211(3) . ?
O6 N4 1.206(3) . ?
N1 C1 1.462(3) . ?
N1 H1 0.857(17) . ?
N2 C3 1.498(3) . ?
N3 C16 1.454(3) . ?
N3 H3 0.853(17) . ?
N4 C18 1.497(4) . ?
C1 C2 1.522(4) . ?
C1 C4 1.530(4) . ?
C1 C3 1.535(4) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C5 1.217(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.486(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(4) . ?
C6 C11 1.375(4) . ?
C7 C8 1.365(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.341(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.348(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14 1.502(4) . ?
C12 C13 1.529(4) . ?
C12 C15 1.532(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C19 1.519(4) . ?
C16 C17 1.529(3) . ?
C16 C18 1.533(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.280(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.487(4) . ?
C20 H20 0.9300 . ?
C21 C26 1.371(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.341(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C29 1.512(4) . ?
C27 C28 1.514(4) . ?
C27 C30 1.521(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 N4 0.853(17) 2.58(3) 2.977(4) 110(2) .
N3 H3 O5 0.853(17) 2.15(2) 2.837(3) 138(3) .
N1 H1 O2 0.857(17) 2.18(2) 2.819(3) 131(2) .
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
O1 S1 N1 C1 -98.2(2) . . . . ?
C12 S1 N1 C1 151.7(2) . . . . ?
O4 S2 N3 C16 83.7(3) . . . . ?
C27 S2 N3 C16 -166.7(2) . . . . ?
S1 N1 C1 C2 -106.8(2) . . . . ?
S1 N1 C1 C4 18.1(3) . . . . ?
S1 N1 C1 C3 133.4(2) . . . . ?
N1 C1 C2 F3 61.8(3) . . . . ?
C4 C1 C2 F3 -60.7(3) . . . . ?
C3 C1 C2 F3 -176.9(2) . . . . ?
N1 C1 C2 F2 -176.6(2) . . . . ?
C4 C1 C2 F2 60.8(3) . . . . ?
C3 C1 C2 F2 -55.4(3) . . . . ?
N1 C1 C2 F1 -57.1(3) . . . . ?
C4 C1 C2 F1 -179.6(2) . . . . ?
C3 C1 C2 F1 64.2(3) . . . . ?
O3 N2 C3 C1 115.2(3) . . . . ?
O2 N2 C3 C1 -65.4(3) . . . . ?
N1 C1 C3 N2 53.4(3) . . . . ?
C2 C1 C3 N2 -64.8(3) . . . . ?
C4 C1 C3 N2 172.6(2) . . . . ?
N1 C1 C4 C5 -118.9(4) . . . . ?
C2 C1 C4 C5 1.7(5) . . . . ?
C3 C1 C4 C5 121.0(4) . . . . ?
C1 C4 C5 C6 173.7(3) . . . . ?
C4 C5 C6 C7 10.1(5) . . . . ?
C4 C5 C6 C11 -166.0(4) . . . . ?
C11 C6 C7 C8 1.5(5) . . . . ?
C5 C6 C7 C8 -174.5(3) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C7 C8 C9 C10 -2.6(6) . . . . ?
C8 C9 C10 C11 2.6(6) . . . . ?
C7 C6 C11 C10 -1.5(5) . . . . ?
C5 C6 C11 C10 174.8(3) . . . . ?
C9 C10 C11 C6 -0.5(5) . . . . ?
O1 S1 C12 C14 -51.8(3) . . . . ?
N1 S1 C12 C14 61.6(2) . . . . ?
O1 S1 C12 C13 -175.3(2) . . . . ?
N1 S1 C12 C13 -61.8(2) . . . . ?
O1 S1 C12 C15 68.0(2) . . . . ?
N1 S1 C12 C15 -178.5(2) . . . . ?
S2 N3 C16 C19 14.0(3) . . . . ?
S2 N3 C16 C17 129.8(2) . . . . ?
S2 N3 C16 C18 -110.5(2) . . . . ?
N3 C16 C17 F6 -63.0(3) . . . . ?
C19 C16 C17 F6 55.9(3) . . . . ?
C18 C16 C17 F6 175.3(2) . . . . ?
N3 C16 C17 F5 176.8(2) . . . . ?
C19 C16 C17 F5 -64.4(3) . . . . ?
C18 C16 C17 F5 55.1(3) . . . . ?
N3 C16 C17 F4 56.9(3) . . . . ?
C19 C16 C17 F4 175.7(2) . . . . ?
C18 C16 C17 F4 -64.9(3) . . . . ?
O6 N4 C18 C16 -115.2(3) . . . . ?
O5 N4 C18 C16 64.2(4) . . . . ?
N3 C16 C18 N4 -55.4(3) . . . . ?
C19 C16 C18 N4 179.4(2) . . . . ?
C17 C16 C18 N4 62.1(3) . . . . ?
N3 C16 C19 C20 -98.9(3) . . . . ?
C17 C16 C19 C20 146.0(3) . . . . ?
C18 C16 C19 C20 27.0(4) . . . . ?
C16 C19 C20 C21 174.3(3) . . . . ?
C19 C20 C21 C26 16.4(5) . . . . ?
C19 C20 C21 C22 -160.5(3) . . . . ?
C26 C21 C22 C23 -2.2(4) . . . . ?
C20 C21 C22 C23 174.9(3) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C22 C21 C26 C25 1.5(5) . . . . ?
C20 C21 C26 C25 -175.4(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
O4 S2 C27 C29 47.7(2) . . . . ?
N3 S2 C27 C29 -66.0(2) . . . . ?
O4 S2 C27 C28 170.8(2) . . . . ?
N3 S2 C27 C28 57.1(2) . . . . ?
O4 S2 C27 C30 -70.7(3) . . . . ?
N3 S2 C27 C30 175.6(2) . . . . ?
