#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002555.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_7002555
loop_
_publ_author_name
'Yang, Xiao-Hong'
'Wang, Zheng'
'Sun, Xiu-Li'
'Tang, Yong'
_publ_section_title
;
 Synthesis, characterization, and catalytic behaviours of
 β-carbonylenamine-derived [O−NS]TiCl3 complexes in ethylene
 homo- and copolymerization
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8945
_journal_page_last               8954
_journal_paper_doi               10.1039/b910868h
_journal_year                    2009
_chemical_formula_sum            'C24 H23 N O S'
_chemical_formula_weight         373.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.432(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6646(19)
_cell_length_b                   8.0100(7)
_cell_length_c                   24.360(2)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.491
_cell_measurement_theta_min      4.449
_cell_volume                     4054.6(6)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1314
_diffrn_reflns_av_sigmaI/netI    0.1843
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23753
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56879
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9119
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0654
_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)+(0.0553P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                3129
_reflns_number_total             9119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910868h.txt
_cod_data_source_block           cd26113
_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      P2(1)/c
_cod_database_code               7002555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.19156(5) 0.12519(16) 0.08425(5) 0.0777(4) Uani 1 1 d . . .
S2 S 0.30647(5) 0.31690(14) 0.40787(5) 0.0692(4) Uani 1 1 d . . .
O1 O 0.30205(13) 0.4582(4) 0.15826(12) 0.0738(8) Uani 1 1 d . . .
O2 O 0.18268(13) -0.0232(4) 0.32921(12) 0.0771(9) Uani 1 1 d . . .
N1 N 0.18439(17) 0.3902(4) 0.16113(15) 0.0584(9) Uani 1 1 d D . .
N2 N 0.30263(17) 0.0433(4) 0.32886(15) 0.0570(9) Uani 1 1 d D . .
C1 C 0.11875(17) 0.2184(5) 0.08698(17) 0.0547(10) Uani 1 1 d . . .
C2 C 0.0587(2) 0.1731(5) 0.05139(18) 0.0720(12) Uani 1 1 d . . .
H2 H 0.0557 0.0915 0.0236 0.086 Uiso 1 1 calc R . .
C3 C 0.0037(2) 0.2488(6) 0.0571(2) 0.0822(14) Uani 1 1 d . . .
H3 H -0.0364 0.2150 0.0343 0.099 Uiso 1 1 calc R . .
C4 C 0.0081(2) 0.3714(7) 0.0957(2) 0.0914(16) Uani 1 1 d . . .
H4 H -0.0290 0.4249 0.0984 0.110 Uiso 1 1 calc R . .
C5 C 0.0669(2) 0.4191(6) 0.1314(2) 0.0812(14) Uani 1 1 d . . .
H5 H 0.0692 0.5031 0.1583 0.097 Uiso 1 1 calc R . .
C6 C 0.12224(18) 0.3419(5) 0.12719(17) 0.0550(10) Uani 1 1 d . . .
C7 C 0.2059(2) 0.4250(5) 0.21763(18) 0.0564(11) Uani 1 1 d . . .
C8 C 0.2683(2) 0.4711(5) 0.2413(2) 0.0584(11) Uani 1 1 d . . .
C9 C 0.31507(19) 0.4867(4) 0.21093(18) 0.0550(10) Uani 1 1 d . . .
C10 C 0.38156(19) 0.5393(4) 0.24141(17) 0.0516(10) Uani 1 1 d . . .
C11 C 0.4093(2) 0.5195(5) 0.29956(19) 0.0660(12) Uani 1 1 d . . .
H11 H 0.3854 0.4694 0.3213 0.079 Uiso 1 1 calc R . .
C12 C 0.4710(2) 0.5715(6) 0.3262(2) 0.0789(14) Uani 1 1 d . . .
H12 H 0.4882 0.5570 0.3655 0.095 Uiso 1 1 calc R . .
C13 C 0.5068(2) 0.6443(6) 0.2950(2) 0.0809(14) Uani 1 1 d . . .
H13 H 0.5487 0.6789 0.3127 0.097 Uiso 1 1 calc R . .
C14 C 0.4801(2) 0.6663(6) 0.2365(2) 0.0815(14) Uani 1 1 d . . .
H14 H 0.5040 0.7177 0.2149 0.098 Uiso 1 1 calc R . .
C15 C 0.4193(2) 0.6131(5) 0.21054(19) 0.0672(12) Uani 1 1 d . . .
H15 H 0.4025 0.6264 0.1712 0.081 Uiso 1 1 calc R . .
C16 C 0.16149(19) 0.4040(5) 0.25467(17) 0.0753(13) Uani 1 1 d . . .
H16A H 0.1379 0.5056 0.2545 0.113 Uiso 1 1 calc R . .
H16B H 0.1863 0.3786 0.2931 0.113 Uiso 1 1 calc R . .
H16C H 0.1320 0.3145 0.2400 0.113 Uiso 1 1 calc R . .
C17 C 0.17356(17) 0.0150(5) 0.01882(17) 0.0533(10) Uani 1 1 d . . .
C18 C 0.16153(17) 0.0977(5) -0.03320(19) 0.0592(11) Uani 1 1 d . . .
C19 C 0.1573(2) 0.0074(9) -0.0820(2) 0.0932(17) Uani 1 1 d . . .
H19 H 0.1485 0.0609 -0.1172 0.112 Uiso 1 1 calc R . .
C20 C 0.1661(2) -0.1628(10) -0.0784(3) 0.115(3) Uani 1 1 d . . .
H20 H 0.1642 -0.2236 -0.1114 0.138 Uiso 1 1 calc R . .
C21 C 0.1774(3) -0.2416(7) -0.0285(4) 0.104(2) Uani 1 1 d . . .
H21 H 0.1830 -0.3568 -0.0275 0.125 Uiso 1 1 calc R . .
C22 C 0.1810(2) -0.1594(6) 0.0217(2) 0.0795(14) Uani 1 1 d . . .
C23 C 0.1532(2) 0.2859(6) -0.0368(2) 0.0947(16) Uani 1 1 d . . .
H23A H 0.1619 0.3260 -0.0710 0.142 Uiso 1 1 calc R . .
H23B H 0.1825 0.3368 -0.0040 0.142 Uiso 1 1 calc R . .
H23C H 0.1098 0.3139 -0.0378 0.142 Uiso 1 1 calc R . .
C24 C 0.1934(3) -0.2555(6) 0.0764(3) 0.135(2) Uani 1 1 d . . .
H24A H 0.2250 -0.1983 0.1060 0.202 Uiso 1 1 calc R . .
H24B H 0.2089 -0.3650 0.0712 0.202 Uiso 1 1 calc R . .
H24C H 0.1541 -0.2650 0.0871 0.202 Uiso 1 1 calc R . .
C25 C 0.37443(18) 0.2000(5) 0.40513(17) 0.0548(10) Uani 1 1 d . . .
C26 C 0.4356(2) 0.2300(5) 0.44098(19) 0.0716(12) Uani 1 1 d . . .
H26 H 0.4421 0.3136 0.4685 0.086 Uiso 1 1 calc R . .
C27 C 0.4872(2) 0.1339(7) 0.4355(2) 0.0915(16) Uani 1 1 d . . .
H27 H 0.5284 0.1537 0.4593 0.110 Uiso 1 1 calc R . .
C28 C 0.4771(2) 0.0088(7) 0.3944(2) 0.0868(15) Uani 1 1 d . . .
H28 H 0.5116 -0.0556 0.3909 0.104 Uiso 1 1 calc R . .
C29 C 0.4172(2) -0.0196(5) 0.35930(18) 0.0669(12) Uani 1 1 d . . .
H29 H 0.4108 -0.1042 0.3321 0.080 Uiso 1 1 calc R . .
C30 C 0.36547(19) 0.0760(5) 0.36342(17) 0.0539(10) Uani 1 1 d . . .
C31 C 0.2807(2) 0.0148(4) 0.27211(18) 0.0547(10) Uani 1 1 d . . .
C32 C 0.2175(2) -0.0288(5) 0.2468(2) 0.0577(11) Uani 1 1 d . . .
C33 C 0.1706(2) -0.0487(5) 0.27650(18) 0.0571(11) Uani 1 1 d . . .
C34 C 0.10519(19) -0.1104(5) 0.24509(19) 0.0578(11) Uani 1 1 d . . .
C35 C 0.0786(2) -0.0919(5) 0.18672(19) 0.0685(12) Uani 1 1 d . . .
H35 H 0.1022 -0.0386 0.1654 0.082 Uiso 1 1 calc R . .
C36 C 0.0179(2) -0.1508(6) 0.1595(2) 0.0818(14) Uani 1 1 d . . .
H36 H 0.0007 -0.1364 0.1203 0.098 Uiso 1 1 calc R . .
C37 C -0.0175(2) -0.2318(6) 0.1910(2) 0.0827(14) Uani 1 1 d . . .
H37 H -0.0579 -0.2753 0.1727 0.099 Uiso 1 1 calc R . .
C38 C 0.0070(2) -0.2473(6) 0.2484(2) 0.0805(14) Uani 1 1 d . . .
H38 H -0.0169 -0.2999 0.2697 0.097 Uiso 1 1 calc R . .
C39 C 0.0675(2) -0.1850(5) 0.2755(2) 0.0739(13) Uani 1 1 d . . .
H39 H 0.0833 -0.1936 0.3151 0.089 Uiso 1 1 calc R . .
C40 C 0.32673(19) 0.0334(5) 0.23656(17) 0.0722(12) Uani 1 1 d . . .
H40A H 0.3569 0.1208 0.2522 0.108 Uiso 1 1 calc R . .
H40B H 0.3032 0.0609 0.1979 0.108 Uiso 1 1 calc R . .
H40C H 0.3495 -0.0696 0.2369 0.108 Uiso 1 1 calc R . .
C42 C 0.33967(19) 0.5739(5) 0.48451(19) 0.0604(11) Uani 1 1 d . . .
C43 C 0.35215(19) 0.6381(5) 0.5393(2) 0.0688(12) Uani 1 1 d . . .
H43 H 0.3576 0.7527 0.5447 0.083 Uiso 1 1 calc R . .
C44 C 0.3566(2) 0.5374(6) 0.58565(19) 0.0693(12) Uani 1 1 d . . .
H44 H 0.3653 0.5842 0.6220 0.083 Uiso 1 1 calc R . .
C45 C 0.34845(18) 0.3685(5) 0.57894(18) 0.0615(11) Uani 1 1 d . . .
H45 H 0.3519 0.3008 0.6107 0.074 Uiso 1 1 calc R . .
C46 C 0.33510(17) 0.2989(5) 0.52507(17) 0.0531(10) Uani 1 1 d . . .
C41 C 0.33075(17) 0.4019(5) 0.47839(16) 0.0500(10) Uani 1 1 d . . .
C47 C 0.3370(2) 0.6887(5) 0.4336(2) 0.0939(16) Uani 1 1 d . . .
H47A H 0.3516 0.7982 0.4474 0.141 Uiso 1 1 calc R . .
H47B H 0.2935 0.6952 0.4095 0.141 Uiso 1 1 calc R . .
H47C H 0.3642 0.6447 0.4121 0.141 Uiso 1 1 calc R . .
C48 C 0.3276(2) 0.1108(4) 0.52021(19) 0.0756(13) Uani 1 1 d . . .
H48A H 0.3642 0.0635 0.5110 0.113 Uiso 1 1 calc R . .
H48B H 0.2892 0.0837 0.4906 0.113 Uiso 1 1 calc R . .
H48C H 0.3249 0.0659 0.5560 0.113 Uiso 1 1 calc R . .
H1 H 0.2129(19) 0.404(6) 0.144(2) 0.12(2) Uiso 1 1 d D . .
H2A H 0.2729(13) 0.046(4) 0.3443(14) 0.050(12) Uiso 1 1 d D . .
H8 H 0.2799(16) 0.490(4) 0.2793(14) 0.052(11) Uiso 1 1 d . . .
H32 H 0.2060(13) -0.045(3) 0.2072(13) 0.032(9) Uiso 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
C1 S1 C17 105.91(19) . . ?
C25 S2 C41 102.56(19) . . ?
C7 N1 C6 130.2(4) . . ?
C7 N1 H1 113(4) . . ?
C6 N1 H1 117(4) . . ?
C31 N2 C30 130.2(3) . . ?
C31 N2 H2A 112(3) . . ?
C30 N2 H2A 118(3) . . ?
C6 C1 C2 118.9(4) . . ?
C6 C1 S1 117.4(3) . . ?
C2 C1 S1 123.7(3) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 N1 117.5(3) . . ?
C5 C6 N1 122.4(4) . . ?
N1 C7 C8 120.1(4) . . ?
N1 C7 C16 119.6(4) . . ?
C8 C7 C16 120.2(4) . . ?
C7 C8 C9 124.9(4) . . ?
C7 C8 H8 116(2) . . ?
C9 C8 H8 119(2) . . ?
O1 C9 C8 122.0(4) . . ?
O1 C9 C10 118.0(3) . . ?
C8 C9 C10 120.0(4) . . ?
C11 C10 C15 116.9(4) . . ?
C11 C10 C9 124.0(4) . . ?
C15 C10 C9 119.1(4) . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.5(4) . . ?
C18 C17 S1 121.5(3) . . ?
C22 C17 S1 117.3(4) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 C23 119.7(5) . . ?
C17 C18 C23 121.0(4) . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 122.4(6) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C17 117.2(5) . . ?
C21 C22 C24 119.8(5) . . ?
C17 C22 C24 123.0(5) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.6(4) . . ?
C26 C25 S2 122.9(3) . . ?
C30 C25 S2 117.4(3) . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 N2 121.4(4) . . ?
C25 C30 N2 118.7(3) . . ?
N2 C31 C32 121.3(4) . . ?
N2 C31 C40 118.4(4) . . ?
C32 C31 C40 120.3(4) . . ?
C31 C32 C33 124.6(4) . . ?
C31 C32 H32 116.0(18) . . ?
C33 C32 H32 119.5(18) . . ?
O2 C33 C32 122.3(4) . . ?
O2 C33 C34 118.2(4) . . ?
C32 C33 C34 119.5(4) . . ?
C35 C34 C39 117.4(4) . . ?
C35 C34 C33 123.4(4) . . ?
C39 C34 C33 119.1(4) . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 119.7(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 121.5(5) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C42 C41 117.0(4) . . ?
C43 C42 C47 120.6(4) . . ?
C41 C42 C47 122.3(4) . . ?
C44 C43 C42 121.7(4) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 119.2(4) . . ?
C45 C46 C48 117.7(4) . . ?
C41 C46 C48 123.1(4) . . ?
C46 C41 C42 121.7(4) . . ?
C46 C41 S2 119.7(3) . . ?
C42 C41 S2 118.3(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 C1 1.763(4) . ?
S1 C17 1.766(4) . ?
S2 C25 1.762(4) . ?
S2 C41 1.783(4) . ?
O1 C9 1.254(4) . ?
O2 C33 1.253(4) . ?
N1 C7 1.351(5) . ?
N1 C6 1.420(5) . ?
N1 H1 0.844(19) . ?
N2 C31 1.348(5) . ?
N2 C30 1.408(5) . ?
N2 H2A 0.831(17) . ?
C1 C6 1.379(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.344(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C7 C8 1.362(5) . ?
C7 C16 1.503(5) . ?
C8 C9 1.419(5) . ?
C8 H8 0.90(3) . ?
C9 C10 1.483(5) . ?
C10 C11 1.382(5) . ?
C10 C15 1.389(5) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.359(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.388(5) . ?
C17 C22 1.406(6) . ?
C18 C19 1.372(6) . ?
C18 C23 1.518(5) . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.332(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(7) . ?
C21 H21 0.9300 . ?
C22 C24 1.497(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.386(5) . ?
C25 C30 1.395(5) . ?
C26 C27 1.395(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.356(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9300 . ?
C31 C32 1.377(5) . ?
C31 C40 1.502(5) . ?
C32 C33 1.413(5) . ?
C32 H32 0.94(3) . ?
C33 C34 1.491(5) . ?
C34 C35 1.383(5) . ?
C34 C39 1.384(5) . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.354(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 C43 1.383(5) . ?
C42 C41 1.393(5) . ?
C42 C47 1.531(5) . ?
C43 C44 1.369(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.368(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(5) . ?
C45 H45 0.9300 . ?
C46 C41 1.386(5) . ?
C46 C48 1.517(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
N1 H1 O1 0.844(19) 1.91(4) 2.627(4) 141(5) .
N2 H2A O2 0.831(17) 1.96(3) 2.655(4) 140(3) .
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
C17 S1 C1 C6 -165.6(3) . . . . ?
C17 S1 C1 C2 14.9(4) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
S1 C1 C2 C3 178.3(3) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C2 C3 C4 C5 -2.5(8) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
S1 C1 C6 C5 -179.9(3) . . . . ?
C2 C1 C6 N1 -177.3(4) . . . . ?
S1 C1 C6 N1 3.2(5) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C4 C5 C6 N1 177.3(4) . . . . ?
C7 N1 C6 C1 -138.5(4) . . . . ?
C7 N1 C6 C5 44.7(6) . . . . ?
C6 N1 C7 C8 -179.4(4) . . . . ?
C6 N1 C7 C16 3.8(6) . . . . ?
N1 C7 C8 C9 0.0(6) . . . . ?
C16 C7 C8 C9 176.9(4) . . . . ?
C7 C8 C9 O1 -0.1(6) . . . . ?
C7 C8 C9 C10 179.5(4) . . . . ?
O1 C9 C10 C11 -156.6(4) . . . . ?
C8 C9 C10 C11 23.8(6) . . . . ?
O1 C9 C10 C15 23.4(5) . . . . ?
C8 C9 C10 C15 -156.3(4) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C9 C10 C11 C12 -179.4(4) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C10 1.5(7) . . . . ?
C11 C10 C15 C14 -1.3(6) . . . . ?
C9 C10 C15 C14 178.8(4) . . . . ?
C1 S1 C17 C18 72.3(3) . . . . ?
C1 S1 C17 C22 -116.8(3) . . . . ?
C22 C17 C18 C19 -0.3(6) . . . . ?
S1 C17 C18 C19 170.4(3) . . . . ?
C22 C17 C18 C23 179.8(4) . . . . ?
S1 C17 C18 C23 -9.5(5) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C23 C18 C19 C20 178.7(4) . . . . ?
C18 C19 C20 C21 1.4(8) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?
C20 C21 C22 C17 -1.2(8) . . . . ?
C20 C21 C22 C24 179.6(5) . . . . ?
C18 C17 C22 C21 1.5(6) . . . . ?
S1 C17 C22 C21 -169.6(3) . . . . ?
C18 C17 C22 C24 -179.3(4) . . . . ?
S1 C17 C22 C24 9.6(6) . . . . ?
C41 S2 C25 C26 -21.8(4) . . . . ?
C41 S2 C25 C30 160.3(3) . . . . ?
C30 C25 C26 C27 -1.0(6) . . . . ?
S2 C25 C26 C27 -178.8(3) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C29 C30 C25 -1.8(6) . . . . ?
C28 C29 C30 N2 -177.4(4) . . . . ?
C26 C25 C30 C29 2.0(6) . . . . ?
S2 C25 C30 C29 179.9(3) . . . . ?
C26 C25 C30 N2 177.7(4) . . . . ?
S2 C25 C30 N2 -4.4(5) . . . . ?
C31 N2 C30 C29 -46.9(6) . . . . ?
C31 N2 C30 C25 137.5(4) . . . . ?
C30 N2 C31 C32 174.5(4) . . . . ?
C30 N2 C31 C40 -6.2(6) . . . . ?
N2 C31 C32 C33 -0.4(6) . . . . ?
C40 C31 C32 C33 -179.8(4) . . . . ?
C31 C32 C33 O2 2.1(6) . . . . ?
C31 C32 C33 C34 -174.8(4) . . . . ?
O2 C33 C34 C35 158.0(4) . . . . ?
C32 C33 C34 C35 -25.1(6) . . . . ?
O2 C33 C34 C39 -19.7(6) . . . . ?
C32 C33 C34 C39 157.3(4) . . . . ?
C39 C34 C35 C36 -2.3(6) . . . . ?
C33 C34 C35 C36 -179.9(4) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C35 C36 C37 C38 2.2(7) . . . . ?
C36 C37 C38 C39 -1.1(7) . . . . ?
C37 C38 C39 C34 -1.9(7) . . . . ?
C35 C34 C39 C38 3.5(6) . . . . ?
C33 C34 C39 C38 -178.8(4) . . . . ?
C41 C42 C43 C44 1.0(6) . . . . ?
C47 C42 C43 C44 -178.1(4) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C43 C44 C45 C46 -0.5(6) . . . . ?
C44 C45 C46 C41 0.6(6) . . . . ?
C44 C45 C46 C48 179.0(3) . . . . ?
C45 C46 C41 C42 0.1(5) . . . . ?
C48 C46 C41 C42 -178.1(3) . . . . ?
C45 C46 C41 S2 -174.4(3) . . . . ?
C48 C46 C41 S2 7.3(5) . . . . ?
C43 C42 C41 C46 -0.9(6) . . . . ?
C47 C42 C41 C46 178.2(4) . . . . ?
C43 C42 C41 S2 173.7(3) . . . . ?
C47 C42 C41 S2 -7.2(5) . . . . ?
C25 S2 C41 C46 -72.4(3) . . . . ?
C25 S2 C41 C42 112.9(3) . . . . ?
