#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/30/2203021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203021
loop_
_publ_author_name
'Li, Xiao-Fang'
'Feng, Ya-Qing'
'Shi, Da-Xin'
'Chen, Hong-Liang'
_publ_section_title
;4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione
 benzene sesquisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1420
_journal_page_last               o1422
_journal_paper_doi               10.1107/S1600536803018804
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H20 Cl N3 O3 S, 1.5C6 H6'
_chemical_formula_moiety         'C22 H20 Cl N3 O3 S, 1.5C6 H6'
_chemical_formula_sum            'C31 H29 Cl N3 O3 S'
_chemical_formula_weight         559.08
_chemical_name_systematic
;
4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-
3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione
benzene sesquisolvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.477(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.132(3)
_cell_length_b                   22.785(7)
_cell_length_c                   12.515(4)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.7
_cell_volume                     2933.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker,1997)'
_computing_data_reduction        'Bruker SAINT (Bruker,1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker,1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω'
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14461
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.125
_refine_ls_R_factor_gt           0.057
_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)+(0.084P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                2701
_reflns_number_total             5070
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya6172.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203021
_cod_database_fobs_code          2203021
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 -0.11610(11) 0.08563(6) -0.13037(15) 0.1291(6) Uani d U 1 . . Cl
S1 0.47701(9) 0.13010(4) -0.05396(7) 0.0594(3) Uani d . 1 . . S
N1 0.6453(3) 0.06854(14) 0.1099(3) 0.0637(8) Uani d . 1 . . N
N2 0.5755(3) 0.25291(12) 0.1866(2) 0.0503(7) Uani d . 1 . . N
N3 0.6599(3) 0.25950(14) -0.0504(3) 0.0663(9) Uani d . 1 . . N
H3 0.6546 0.2754 -0.1143 0.080 Uiso calc R 1 . . H
O1 0.5867(3) 0.03034(14) -0.0726(3) 0.0990(10) Uani d . 1 . . O
O2 0.6643(2) 0.11726(12) 0.2731(2) 0.0693(7) Uani d . 1 . . O
O3 0.4440(3) 0.26401(12) -0.07717(19) 0.0672(7) Uani d . 1 . . O
C1 0.5791(4) 0.06809(18) -0.0070(4) 0.0678(11) Uani d . 1 . . C
C2 0.6206(3) 0.11421(16) 0.1690(3) 0.0525(9) Uani d . 1 . . C
C3 0.5314(3) 0.16081(15) 0.0914(2) 0.0467(8) Uani d . 1 . . C
C4 0.4222(3) 0.17704(15) 0.1376(3) 0.0498(8) Uani d . 1 . . C
H4 0.4478 0.1589 0.2141 0.060 Uiso calc R 1 . . H
C5 0.4373(3) 0.24282(15) 0.1574(3) 0.0557(9) Uani d . 1 . . C
H5A 0.3852 0.2642 0.0882 0.067 Uiso calc R 1 . . H
H5B 0.4121 0.2547 0.2203 0.067 Uiso calc R 1 . . H
C6 0.6081(3) 0.22009(14) 0.1005(2) 0.0460(8) Uani d . 1 . . C
C7 0.5563(4) 0.25067(16) -0.0208(3) 0.0538(9) Uani d . 1 . . C
C8 0.7316(4) 0.01967(19) 0.1680(4) 0.0923(14) Uani d . 1 . . C
H8A 0.6943 -0.0169 0.1303 0.111 Uiso calc R 1 . . H
H8B 0.7395 0.0174 0.2478 0.111 Uiso calc R 1 . . H
C9 0.8621(5) 0.0278(3) 0.1643(5) 0.1184(18) Uani d . 1 . . C
H9A 0.8550 0.0272 0.0854 0.178 Uiso calc R 1 . . H
H9B 0.9185 -0.0033 0.2064 0.178 Uiso calc R 1 . . H
H9C 0.8974 0.0648 0.1987 0.178 Uiso calc R 1 . . H
C10 0.2874(3) 0.15539(16) 0.0676(3) 0.0544(9) Uani d . 1 . . C
C11 0.2412(4) 0.10599(18) 0.1058(4) 0.0721(11) Uani d . 1 . . C
H11 0.2941 0.0872 0.1734 0.086 Uiso calc R 1 . . H
C12 0.1179(4) 0.08474(19) 0.0446(4) 0.0854(13) Uani d . 1 . . C
H12 0.0880 0.0518 0.0708 0.102 Uiso calc R 1 . . H
C13 0.0402(4) 0.11219(19) -0.0541(4) 0.0763(12) Uani d . 1 . . C
C14 0.0815(4) 0.1606(2) -0.0946(3) 0.0714(11) Uani d . 1 . . C
H14 0.0271 0.1791 -0.1620 0.086 Uiso calc R 1 . . H
C15 0.2062(4) 0.18181(18) -0.0335(3) 0.0629(10) Uani d . 1 . . C
H15 0.2355 0.2144 -0.0613 0.075 Uiso calc R 1 . . H
C16 0.6115(4) 0.31501(16) 0.1955(3) 0.0715(11) Uani d . 1 . . C
H16A 0.7031 0.3185 0.2131 0.107 Uiso calc R 1 . . H
H16B 0.5912 0.3330 0.2559 0.107 Uiso calc R 1 . . H
H16C 0.5639 0.3342 0.1234 0.107 Uiso calc R 1 . . H
C17 0.7520(3) 0.21671(14) 0.1265(3) 0.0492(8) Uani d . 1 . . C
C18 0.7759(4) 0.24002(17) 0.0339(3) 0.0584(9) Uani d . 1 . . C
C19 0.8984(4) 0.2430(2) 0.0345(4) 0.0840(13) Uani d . 1 . . C
H19 0.9127 0.2579 -0.0287 0.101 Uiso calc R 1 . . H
C20 1.0003(4) 0.2236(2) 0.1307(4) 0.0866(13) Uani d . 1 . . C
H20 1.0844 0.2252 0.1320 0.104 Uiso calc R 1 . . H
C21 0.9803(4) 0.20171(18) 0.2249(4) 0.0724(11) Uani d . 1 . . C
H21 1.0503 0.1891 0.2897 0.087 Uiso calc R 1 . . H
C22 0.8551(4) 0.19856(16) 0.2228(3) 0.0577(9) Uani d . 1 . . C
H22 0.8410 0.1842 0.2866 0.069 Uiso calc R 1 . . H
C23 0.0341(7) 0.1077(3) 0.5916(7) 0.180(3) Uani d GU 1 . . C
H23A -0.0323 0.1137 0.6182 0.216 Uiso calc R 1 . . H
C24 0.1618(9) 0.1210(3) 0.6621(4) 0.176(3) Uani d GU 1 . . C
H24A 0.1808 0.1359 0.7360 0.212 Uiso calc R 1 . . H
C25 0.2610(5) 0.1121(3) 0.6223(6) 0.166(3) Uani d GU 1 . . C
H25A 0.3464 0.1210 0.6695 0.199 Uiso calc R 1 . . H
C26 0.2326(7) 0.0898(3) 0.5119(6) 0.174(3) Uani d GU 1 . . C
H26A 0.2990 0.0838 0.4853 0.209 Uiso calc R 1 . . H
C27 0.1049(9) 0.0765(3) 0.4413(4) 0.243(5) Uani d GU 1 . . C
H27A 0.0859 0.0616 0.3675 0.292 Uiso calc R 1 . . H
C28 0.0057(5) 0.0854(3) 0.4812(7) 0.217(4) Uani d GU 1 . . C
H28A -0.0798 0.0765 0.4339 0.261 Uiso calc R 1 . . H
C29 0.410(2) -0.0334(9) 0.4133(18) 0.103(6) Uani d PDU 0.51(3) . 1 C
H29A 0.3525 -0.0567 0.3554 0.124 Uiso calc PR 0.51(3) . 1 H
C30 0.482(3) 0.0091(10) 0.3855(10) 0.088(5) Uani d PDU 0.51(3) . 1 C
H30A 0.4683 0.0163 0.3085 0.106 Uiso calc PR 0.51(3) . 1 H
C31 0.576(2) 0.0411(11) 0.472(2) 0.109(6) Uani d PDU 0.51(3) . 1 C
H31A 0.6293 0.0675 0.4543 0.131 Uiso calc PR 0.51(3) . 1 H
C29' 0.404(2) -0.0430(10) 0.473(3) 0.113(6) Uani d PDU 0.49(3) . 2 C
H29B 0.3396 -0.0714 0.4561 0.135 Uiso calc PR 0.49(3) . 2 H
C30' 0.430(2) -0.0158(15) 0.3852(11) 0.104(6) Uani d PDU 0.49(3) . 2 C
H30B 0.3847 -0.0266 0.3087 0.125 Uiso calc PR 0.49(3) . 2 H
C31' 0.524(3) 0.0273(11) 0.412(2) 0.094(5) Uani d PDU 0.49(3) . 2 C
H31B 0.5401 0.0462 0.3525 0.112 Uiso calc PR 0.49(3) . 2 H
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 S1 C3 . . 92.79(18)
C1 N1 C2 . . 116.7(3)
C1 N1 C8 . . 120.5(3)
C2 N1 C8 . . 122.6(3)
C5 N2 C16 . . 113.8(3)
C5 N2 C6 . . 105.6(2)
C16 N2 C6 . . 114.3(2)
C7 N3 C18 . . 112.7(3)
C7 N3 H3 . . 123.7
C18 N3 H3 . . 123.7
O1 C1 N1 . . 125.6(4)
O1 C1 S1 . . 122.9(4)
N1 C1 S1 . . 111.5(3)
O2 C2 N1 . . 123.2(3)
O2 C2 C3 . . 123.0(3)
N1 C2 C3 . . 113.8(3)
C2 C3 C4 . . 109.6(2)
C2 C3 C6 . . 110.4(3)
C4 C3 C6 . . 104.1(3)
C2 C3 S1 . . 104.8(2)
C4 C3 S1 . . 116.6(2)
C6 C3 S1 . . 111.39(19)
C10 C4 C5 . . 116.3(3)
C10 C4 C3 . . 116.6(3)
C5 C4 C3 . . 103.8(3)
C10 C4 H4 . . 106.5
C5 C4 H4 . . 106.5
C3 C4 H4 . . 106.5
N2 C5 C4 . . 103.7(3)
N2 C5 H5A . . 111.0
C4 C5 H5A . . 111.0
N2 C5 H5B . . 111.0
C4 C5 H5B . . 111.0
H5A C5 H5B . . 109.0
N2 C6 C17 . . 114.0(3)
N2 C6 C7 . . 112.5(3)
C17 C6 C7 . . 101.4(2)
N2 C6 C3 . . 102.2(2)
C17 C6 C3 . . 118.1(3)
C7 C6 C3 . . 108.8(3)
O3 C7 N3 . . 126.8(3)
O3 C7 C6 . . 126.1(3)
N3 C7 C6 . . 107.2(3)
N1 C8 C9 . . 110.7(4)
N1 C8 H8A . . 109.5
C9 C8 H8A . . 109.5
N1 C8 H8B . . 109.5
C9 C8 H8B . . 109.5
H8A C8 H8B . . 108.1
C8 C9 H9A . . 109.5
C8 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C8 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C15 C10 C11 . . 117.9(3)
C15 C10 C4 . . 123.3(3)
C11 C10 C4 . . 118.8(3)
C12 C11 C10 . . 120.8(4)
C12 C11 H11 . . 119.6
C10 C11 H11 . . 119.6
C13 C12 C11 . . 119.7(4)
C13 C12 H12 . . 120.1
C11 C12 H12 . . 120.1
C12 C13 C14 . . 121.4(4)
C12 C13 Cl1 . . 119.6(4)
C14 C13 Cl1 . . 119.0(3)
C13 C14 C15 . . 118.9(4)
C13 C14 H14 . . 120.5
C15 C14 H14 . . 120.5
C10 C15 C14 . . 121.2(4)
C10 C15 H15 . . 119.4
C14 C15 H15 . . 119.4
N2 C16 H16A . . 109.5
N2 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
N2 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C22 C17 C18 . . 119.0(3)
C22 C17 C6 . . 131.8(3)
C18 C17 C6 . . 109.1(3)
C19 C18 C17 . . 121.7(4)
C19 C18 N3 . . 128.7(3)
C17 C18 N3 . . 109.6(3)
C18 C19 C20 . . 118.6(4)
C18 C19 H19 . . 120.7
C20 C19 H19 . . 120.7
C19 C20 C21 . . 121.2(4)
C19 C20 H20 . . 119.4
C21 C20 H20 . . 119.4
C20 C21 C22 . . 119.6(4)
C20 C21 H21 . . 120.2
C22 C21 H21 . . 120.2
C17 C22 C21 . . 119.9(3)
C17 C22 H22 . . 120.0
C21 C22 H22 . . 120.0
C24 C23 C28 . . 120.0
C24 C23 H23A . . 120.0
C28 C23 H23A . . 120.0
C25 C24 C23 . . 120.0
C25 C24 H24A . . 120.0
C23 C24 H24A . . 120.0
C26 C25 C24 . . 120.0
C26 C25 H25A . . 120.0
C24 C25 H25A . . 120.0
C25 C26 C27 . . 120.0
C25 C26 H26A . . 120.0
C27 C26 H26A . . 120.0
C28 C27 C26 . . 120.0
C28 C27 H27A . . 120.0
C26 C27 H27A . . 120.0
C27 C28 C23 . . 120.0
C27 C28 H28A . . 120.0
C23 C28 H28A . . 120.0
C30 C29 C31 . 3_656 120.1(9)
C30 C29 H29A . . 120.0
C31 C29 H29A 3_656 . 120.0
C29 C30 C31 . . 120.2(9)
C29 C30 H30A . . 119.9
C31 C30 H30A . . 119.9
C29 C31 C30 3_656 . 119.5(9)
C29 C31 H31A 3_656 . 120.3
C30 C31 H31A . . 120.3
C30' C29' C31' . 3_656 119.5(9)
C30' C29' H29B . . 120.2
C31' C29' H29B 3_656 . 120.2
C31' C30' C29' . . 119.8(9)
C31' C30' H30B . . 120.1
C29' C30' H30B . . 120.1
C30' C31' C29' . 3_656 120.7(9)
C30' C31' H31B . . 119.6
C29' C31' H31B 3_656 . 119.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C13 . 1.742(4) ?
S1 C1 . 1.767(4) ?
S1 C3 . 1.823(3) ?
N1 C1 . 1.363(5) ?
N1 C2 . 1.364(4) ?
N1 C8 . 1.469(5) ?
N2 C5 . 1.457(4) ?
N2 C16 . 1.463(4) ?
N2 C6 . 1.466(4) ?
N3 C7 . 1.354(4) ?
N3 C18 . 1.391(5) ?
N3 H3 . 0.8600 ?
O1 C1 . 1.214(4) ?
O2 C2 . 1.206(4) ?
O3 C7 . 1.216(4) ?
C2 C3 . 1.523(5) ?
C3 C4 . 1.577(4) ?
C3 C6 . 1.578(5) ?
C4 C10 . 1.502(5) ?
C4 C5 . 1.518(5) ?
C4 H4 . 0.9800 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C17 . 1.510(4) ?
C6 C7 . 1.566(5) ?
C8 C9 . 1.483(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C15 . 1.381(5) ?
C10 C11 . 1.396(5) ?
C11 C12 . 1.378(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.360(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.366(6) ?
C14 C15 . 1.390(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C22 . 1.373(5) ?
C17 C18 . 1.390(4) ?
C18 C19 . 1.362(5) ?
C19 C20 . 1.374(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.375(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.385(5) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.3900 ?
C23 C28 . 1.3900 ?
C23 H23A . 0.9300 ?
C24 C25 . 1.3900 ?
C24 H24A . 0.9300 ?
C25 C26 . 1.3900 ?
C25 H25A . 0.9300 ?
C26 C27 . 1.3900 ?
C26 H26A . 0.9300 ?
C27 C28 . 1.3900 ?
C27 H27A . 0.9300 ?
C28 H28A . 0.9300 ?
C29 C30 . 1.385(8) ?
C29 C31 3_656 1.390(9) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.392(9) ?
C30 H30A . 0.9300 ?
C31 C29 3_656 1.390(9) ?
C31 H31A . 0.9300 ?
C29' C30' . 1.390(9) ?
C29' C31' 3_656 1.398(9) ?
C29' H29B . 0.9300 ?
C30' C31' . 1.380(9) ?
C30' H30B . 0.9300 ?
C31' C29' 3_656 1.398(9) ?
C31' H31B . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3 N2 4_565 0.86 2.39 3.071(3) 136 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C2 N1 C1 O1 . . -178.2(4)
C8 N1 C1 O1 . . -2.2(6)
C2 N1 C1 S1 . . 1.3(4)
C8 N1 C1 S1 . . 177.3(3)
C3 S1 C1 O1 . . -177.9(3)
C3 S1 C1 N1 . . 2.6(3)
C1 N1 C2 O2 . . 173.7(3)
C8 N1 C2 O2 . . -2.3(5)
C1 N1 C2 C3 . . -5.7(4)
C8 N1 C2 C3 . . 178.4(3)
O2 C2 C3 C4 . . -46.6(4)
N1 C2 C3 C4 . . 132.8(3)
O2 C2 C3 C6 . . 67.5(4)
N1 C2 C3 C6 . . -113.1(3)
O2 C2 C3 S1 . . -172.4(3)
N1 C2 C3 S1 . . 6.9(3)
C1 S1 C3 C2 . . -5.2(2)
C1 S1 C3 C4 . . -126.5(3)
C1 S1 C3 C6 . . 114.2(2)
C2 C3 C4 C10 . . -107.6(3)
C6 C3 C4 C10 . . 134.3(3)
S1 C3 C4 C10 . . 11.2(4)
C2 C3 C4 C5 . . 123.1(3)
C6 C3 C4 C5 . . 5.0(3)
S1 C3 C4 C5 . . -118.1(3)
C16 N2 C5 C4 . . 172.7(3)
C6 N2 C5 C4 . . 46.5(3)
C10 C4 C5 N2 . . -159.6(2)
C3 C4 C5 N2 . . -30.2(3)
C5 N2 C6 C17 . . -170.7(3)
C16 N2 C6 C17 . . 63.5(4)
C5 N2 C6 C7 . . 74.5(3)
C16 N2 C6 C7 . . -51.4(4)
C5 N2 C6 C3 . . -42.0(3)
C16 N2 C6 C3 . . -167.9(3)
C2 C3 C6 N2 . . -96.1(3)
C4 C3 C6 N2 . . 21.5(3)
S1 C3 C6 N2 . . 147.9(2)
C2 C3 C6 C17 . . 29.9(3)
C4 C3 C6 C17 . . 147.5(3)
S1 C3 C6 C17 . . -86.1(3)
C2 C3 C6 C7 . . 144.7(3)
C4 C3 C6 C7 . . -97.7(3)
S1 C3 C6 C7 . . 28.7(3)
C18 N3 C7 O3 . . 179.1(4)
C18 N3 C7 C6 . . -0.7(4)
N2 C6 C7 O3 . . -56.3(5)
C17 C6 C7 O3 . . -178.5(3)
C3 C6 C7 O3 . . 56.2(4)
N2 C6 C7 N3 . . 123.5(3)
C17 C6 C7 N3 . . 1.3(3)
C3 C6 C7 N3 . . -124.0(3)
C1 N1 C8 C9 . . 84.4(5)
C2 N1 C8 C9 . . -99.8(5)
C5 C4 C10 C15 . . 44.9(4)
C3 C4 C10 C15 . . -78.2(4)
C5 C4 C10 C11 . . -135.4(3)
C3 C4 C10 C11 . . 101.6(4)
C15 C10 C11 C12 . . -0.5(6)
C4 C10 C11 C12 . . 179.7(4)
C10 C11 C12 C13 . . -0.1(7)
C11 C12 C13 C14 . . 0.1(7)
C11 C12 C13 Cl1 . . -179.4(3)
C12 C13 C14 C15 . . 0.4(6)
Cl1 C13 C14 C15 . . 179.9(3)
C11 C10 C15 C14 . . 1.1(5)
C4 C10 C15 C14 . . -179.2(3)
C13 C14 C15 C10 . . -1.0(6)
N2 C6 C17 C22 . . 53.5(5)
C7 C6 C17 C22 . . 174.7(4)
C3 C6 C17 C22 . . -66.6(5)
N2 C6 C17 C18 . . -122.6(3)
C7 C6 C17 C18 . . -1.4(3)
C3 C6 C17 C18 . . 117.4(3)
C22 C17 C18 C19 . . 2.8(6)
C6 C17 C18 C19 . . 179.4(4)
C22 C17 C18 N3 . . -175.6(3)
C6 C17 C18 N3 . . 1.0(4)
C7 N3 C18 C19 . . -178.4(4)
C7 N3 C18 C17 . . -0.2(4)
C17 C18 C19 C20 . . -1.4(6)
N3 C18 C19 C20 . . 176.6(4)
C18 C19 C20 C21 . . -0.3(7)
C19 C20 C21 C22 . . 0.7(7)
C18 C17 C22 C21 . . -2.3(5)
C6 C17 C22 C21 . . -178.0(3)
C20 C21 C22 C17 . . 0.6(6)
C28 C23 C24 C25 . . 0.0
C23 C24 C25 C26 . . 0.0
C24 C25 C26 C27 . . 0.0
C25 C26 C27 C28 . . 0.0
C26 C27 C28 C23 . . 0.0
C24 C23 C28 C27 . . 0.0
C31 C29 C30 C31 3_656 . 5(4)
C29 C30 C31 C29 . 3_656 -5(4)
C31' C29' C30' C31' 3_656 . -2(5)
C29' C30' C31' C29' . 3_656 2(5)
