#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/80/2018014.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_2018014
loop_
_publ_author_name
'Bulanov, Antony'
'Shcherbakov, Igor N.'
'Popov, Leonid D.'
'Shasheva, E. Y.'
'Belikov, P. A.'
'Starikova, Zoya A.'
_publ_section_title
;
 Novel hydrazone derivatives of
 7-hydroxy-3',3'-dimethyl-3'H-spiro[chromene-2,1'-isobenzofuran]-8-carbaldehyde
;
_journal_coeditor_code           LG3049
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o85
_journal_page_last               o88
_journal_paper_doi               10.1107/S0108270111002836
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H25 N3 O3 S'
_chemical_formula_moiety         'C27 H25 N3 O3 S'
_chemical_formula_sum            'C27 H25 N3 O3 S'
_chemical_formula_weight         471.56
_chemical_melting_point          463
_chemical_name_common
;
N-benzyl-2-[(7-hydroxy-3',3'-dimethyl-3'H-spiro[chromene-2,1'-
isobenzofuran]-8-yl)methylidene]hydrazinecarbothioamide
;
_chemical_name_systematic
;
1-benzyl-3-({7'-hydroxy-3,3-dimethylspiro[2-benzofuran-1,2'-chromene]-8'-
ylmethylidene}amino)thiourea
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.020(4)
_cell_angle_beta                 83.192(4)
_cell_angle_gamma                77.714(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4023(14)
_cell_length_b                   9.4893(15)
_cell_length_c                   15.210(3)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1176.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'ω scans at different fixed φ positions'
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0592
_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)+(0.0261P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                2089
_reflns_number_total             4139
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lg3049.cif
_cod_data_source_block           I
_cod_original_cell_volume        1176.1(3)
_cod_database_code               2018014
_cod_database_fobs_code          2018014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
S S1 0.31128(15) 0.99624(12) 0.11254(8) 0.0411(3) Uani d . 1 . .
O O1 0.9734(3) 0.5947(3) -0.17649(17) 0.0287(7) Uani d . 1 . .
O O2 0.7080(3) 0.3682(3) 0.06789(18) 0.0359(7) Uani d . 1 . .
O O2' 0.9499(3) 0.5664(3) -0.32594(18) 0.0318(7) Uani d . 1 . .
C C1' 0.8703(5) 0.7070(4) -0.3621(3) 0.0320(11) Uani d . 1 . .
C C2 1.0612(5) 0.5831(4) -0.2652(3) 0.0291(10) Uani d . 1 . .
C C3 1.1998(5) 0.4556(4) -0.2711(3) 0.0327(11) Uani d . 1 . .
C C3A 1.0943(5) 0.7301(4) -0.2885(3) 0.0292(10) Uani d . 1 . .
C C4 1.2000(5) 0.3419(4) -0.2161(3) 0.0328(11) Uani d . 1 . .
C C4' 1.2103(5) 0.7961(4) -0.2588(3) 0.0327(11) Uani d . 1 . .
C C4A 1.0728(5) 0.3437(4) -0.1437(3) 0.0285(10) Uani d . 1 . .
C C5 1.0578(5) 0.2238(4) -0.0867(3) 0.0350(11) Uani d . 1 . .
C C5' 1.2124(5) 0.9362(5) -0.2867(3) 0.0371(11) Uani d . 1 . .
C C6 0.9364(5) 0.2336(4) -0.0166(3) 0.0322(11) Uani d . 1 . .
C C6' 1.0995(5) 1.0108(5) -0.3413(3) 0.0370(11) Uani d . 1 . .
C C7 0.8266(5) 0.3632(4) -0.0009(3) 0.0277(10) Uani d . 1 . .
C C7' 0.9841(5) 0.9445(4) -0.3708(3) 0.0348(11) Uani d . 1 . .
C C7A 0.9841(5) 0.8030(4) -0.3424(3) 0.0287(10) Uani d . 1 . .
C C8 0.8364(5) 0.4862(4) -0.0559(3) 0.0252(9) Uani d . 1 . .
C C8' 0.8627(5) 0.6929(4) -0.4599(3) 0.0372(11) Uani d . 1 . .
C C8A 0.9612(5) 0.4711(4) -0.1269(3) 0.0257(10) Uani d . 1 . .
C C9' 0.6991(5) 0.7499(4) -0.3121(3) 0.0363(11) Uani d . 1 . .
C C9 0.7292(5) 0.6255(4) -0.0392(3) 0.0286(10) Uani d . 1 . .
C C21 0.4120(5) 0.8246(4) 0.1042(3) 0.0265(10) Uani d . 1 . .
C C22 0.2594(5) 0.7355(4) 0.2381(3) 0.0316(10) Uani d . 1 . .
C C23 0.3249(5) 0.7451(4) 0.3249(3) 0.0259(10) Uani d . 1 . .
C C24 0.2780(5) 0.6644(4) 0.3977(3) 0.0348(11) Uani d . 1 . .
C C25 0.3288(5) 0.6775(5) 0.4794(3) 0.0423(12) Uani d . 1 . .
C C26 0.4291(5) 0.7729(5) 0.4891(3) 0.0395(12) Uani d . 1 . .
C C27 0.4767(5) 0.8532(4) 0.4171(3) 0.0334(11) Uani d . 1 . .
C C28 0.4250(5) 0.8405(4) 0.3356(3) 0.0302(10) Uani d . 1 . .
N N1 0.6157(4) 0.6456(3) 0.0265(2) 0.0278(8) Uani d . 1 . .
N N2 0.5294(4) 0.7864(3) 0.0366(2) 0.0312(9) Uani d . 1 . .
N N3 0.3853(4) 0.7181(3) 0.1623(2) 0.0283(8) Uani d . 1 . .
H H2 0.6431 0.4498 0.0750 0.043 Uiso d R 1 . .
H H2N 0.5524 0.8544 -0.0035 0.037 Uiso d R 1 . .
H H3 1.2901 0.4555 -0.3151 0.039 Uiso calc R 1 . .
H H3N 0.4491 0.6298 0.1537 0.034 Uiso d R 1 . .
H H4 1.2852 0.2586 -0.2247 0.039 Uiso calc R 1 . .
H H4' 1.2859 0.7459 -0.2203 0.039 Uiso calc R 1 . .
H H5 1.1330 0.1345 -0.0969 0.042 Uiso calc R 1 . .
H H5' 1.2922 0.9825 -0.2684 0.044 Uiso calc R 1 . .
H H6 0.9281 0.1516 0.0208 0.039 Uiso calc R 1 . .
H H6' 1.1013 1.1081 -0.3588 0.044 Uiso calc R 1 . .
H H7' 0.9077 0.9942 -0.4090 0.042 Uiso calc R 1 . .
H H8A 0.9741 0.6651 -0.4900 0.056 Uiso calc R 1 . .
H H8B 0.8081 0.7855 -0.4848 0.056 Uiso calc R 1 . .
H H8C 0.8009 0.6189 -0.4685 0.056 Uiso calc R 1 . .
H H9 0.7431 0.7048 -0.0779 0.034 Uiso calc R 1 . .
H H9A 0.7083 0.7578 -0.2490 0.055 Uiso calc R 1 . .
H H9B 0.6361 0.6764 -0.3196 0.055 Uiso calc R 1 . .
H H22A 0.2041 0.6528 0.2416 0.038 Uiso calc R 1 . .
H H22B 0.1761 0.8242 0.2284 0.038 Uiso calc R 1 . .
H H24 0.2095 0.5986 0.3915 0.042 Uiso calc R 1 . .
H H25 0.2952 0.6212 0.5288 0.051 Uiso calc R 1 . .
H H26 0.4645 0.7826 0.5451 0.047 Uiso calc R 1 . .
H H27 0.5460 0.9184 0.4234 0.040 Uiso calc R 1 . .
H H28 0.4583 0.8975 0.2864 0.036 Uiso calc R 1 . .
H H9C 0.6430 0.8431 -0.3355 0.055 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C2 C3 . . 111.3(3) ?
O1 C2 C3A . . 105.2(3) ?
O1 C8A C4A . . 121.0(4) ?
O1 C8A C8 . . 116.0(3) ?
O2' C1' C7A . . 102.0(3) ?
O2' C1' C8' . . 108.5(3) ?
O2' C1' C9' . . 108.0(3) ?
O2' C2 C3 . . 108.4(3) ?
O2' C2 C3A . . 103.4(3) ?
O2' C2 O1 . . 108.4(3) ?
O2 C7 C6 . . 118.2(4) ?
O2 C7 C8 . . 120.9(4) ?
C1' C8' H8A . . 109.5 ?
C1' C8' H8B . . 109.5 ?
C1' C8' H8C . . 109.5 ?
C1' C9' H9A . . 109.5 ?
C1' C9' H9B . . 109.5 ?
C1' C9' H9C . . 109.5 ?
C2 C3 H3 . . 119.3 ?
C2 O2' C1' . . 111.0(3) ?
C3 C2 C3A . . 119.4(4) ?
C3 C4 C4A . . 120.8(4) ?
C3 C4 H4 . . 119.6 ?
C3A C4' H4' . . 120.9 ?
C3A C7A C1' . . 109.6(3) ?
C3A C7A C7' . . 121.7(4) ?
C4 C3 C2 . . 121.4(4) ?
C4 C3 H3 . . 119.3 ?
C4' C3A C2 . . 128.8(4) ?
C4' C5' C6' . . 121.0(4) ?
C4' C5' H5' . . 119.5 ?
C4A C4 H4 . . 119.6 ?
C4A C5 H5 . . 119.4 ?
C4A C8A C8 . . 123.0(4) ?
C5' C4' C3A . . 118.1(4) ?
C5' C4' H4' . . 120.9 ?
C5 C4A C4 . . 124.0(4) ?
C5 C6 C7 . . 119.9(4) ?
C5' C6' H6' . . 119.7 ?
C5 C6 H6 . . 120.1 ?
C6 C5 C4A . . 121.3(4) ?
C6 C5 H5 . . 119.4 ?
C6' C5' H5' . . 119.5 ?
C6 C7 C8 . . 121.0(4) ?
C6' C7' H7' . . 121.2 ?
C7' C6' C5' . . 120.7(4) ?
C7' C6' H6' . . 119.7 ?
C7 C6 H6 . . 120.1 ?
C7' C7A C1' . . 128.7(4) ?
C7 C8 C9 . . 122.7(4) ?
C7 O2 H2 . . 115.0 ?
C7A C1' C9' . . 112.7(3) ?
C7A C3A C2 . . 110.2(4) ?
C7A C3A C4' . . 120.9(4) ?
C7A C7' C6' . . 117.7(4) ?
C7A C7' H7' . . 121.2 ?
C8' C1' C7A . . 113.5(3) ?
C8' C1' C9' . . 111.5(3) ?
C8 C9 H9 . . 118.9 ?
C8A C4A C4 . . 118.3(4) ?
C8A C4A C5 . . 117.7(4) ?
C8A C8 C7 . . 117.2(4) ?
C8A C8 C9 . . 120.0(4) ?
C8A O1 C2 . . 119.4(3) ?
C9 N1 N2 . . 115.5(3) ?
C21 N2 H2N . . 119.0 ?
C21 N2 N1 . . 122.1(3) ?
C21 N3 C22 . . 124.6(3) ?
C21 N3 H3N . . 117.7 ?
C22 N3 H3N . . 117.7 ?
C23 C22 H22A . . 108.8 ?
C23 C22 H22B . . 108.8 ?
C23 C24 H24 . . 119.4 ?
C23 C28 H28 . . 119.8 ?
C24 C23 C22 . . 120.2(4) ?
C24 C23 C28 . . 118.3(4) ?
C24 C25 C26 . . 119.8(4) ?
C24 C25 H25 . . 120.1 ?
C25 C24 C23 . . 121.2(4) ?
C25 C24 H24 . . 119.4 ?
C25 C26 H26 . . 120.3 ?
C26 C25 H25 . . 120.1 ?
C26 C27 C28 . . 120.7(4) ?
C26 C27 H27 . . 119.6 ?
C27 C26 C25 . . 119.4(4) ?
C27 C26 H26 . . 120.3 ?
C27 C28 C23 . . 120.5(4) ?
C27 C28 H28 . . 119.8 ?
C28 C23 C22 . . 121.4(4) ?
C28 C27 H27 . . 119.6 ?
H8A C8' H8B . . 109.5 ?
H8A C8' H8C . . 109.5 ?
H8B C8' H8C . . 109.5 ?
H9A C9' H9B . . 109.5 ?
H9A C9' H9C . . 109.5 ?
H9B C9' H9C . . 109.5 ?
H22A C22 H22B . . 107.7 ?
N1 C9 C8 . . 122.3(4) ?
N1 C9 H9 . . 118.9 ?
N1 N2 H2N . . 118.9 ?
N2 C21 N3 . . 115.9(4) ?
N2 C21 S1 . . 119.9(3) ?
N3 C21 S1 . . 124.2(3) ?
N3 C22 C23 . . 113.7(3) ?
N3 C22 H22A . . 108.8 ?
N3 C22 H22B . . 108.8 ?
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
O1 C2 . 1.456(4) ?
O1 C8A . 1.377(4) ?
O2' C1' . 1.471(4) ?
O2' C2 . 1.428(5) ?
O2 C7 . 1.352(4) ?
O2 H2 . 0.8500 ?
S1 C21 . 1.672(4) ?
C1' C8' . 1.511(5) ?
C1' C9' . 1.530(5) ?
C2 C3A . 1.496(5) ?
C3 C2 . 1.488(5) ?
C3 H3 . 0.9500 ?
C3A C4' . 1.394(6) ?
C3A C7A . 1.362(5) ?
C4 C3 . 1.331(5) ?
C4' C5' . 1.377(5) ?
C4 H4 . 0.9500 ?
C4' H4' . 0.9500 ?
C4A C4 . 1.440(5) ?
C5 C4A . 1.413(5) ?
C5' C6' . 1.390(5) ?
C5 H5 . 0.9500 ?
C5' H5' . 0.9500 ?
C6 C5 . 1.377(5) ?
C6' C7' . 1.389(6) ?
C6 H6 . 0.9500 ?
C6' H6' . 0.9500 ?
C7 C6 . 1.385(5) ?
C7' C7A . 1.389(5) ?
C7' H7' . 0.9500 ?
C7A C1' . 1.517(6) ?
C8 C7 . 1.411(5) ?
C8' H8A . 0.9800 ?
C8' H8B . 0.9800 ?
C8' H8C . 0.9800 ?
C8A C4A . 1.378(5) ?
C8A C8 . 1.404(5) ?
C9 C8 . 1.448(5) ?
C9 H9 . 0.9500 ?
C9' H9A . 0.9800 ?
C9' H9B . 0.9800 ?
C9' H9C . 0.9800 ?
C22 C23 . 1.503(5) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.381(5) ?
C23 C28 . 1.388(5) ?
C24 C25 . 1.380(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.385(6) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.371(5) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.381(5) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
N1 C9 . 1.288(5) ?
N2 C21 . 1.344(5) ?
N2 H2N . 0.9000 ?
N2 N1 . 1.384(4) ?
N3 C21 . 1.345(5) ?
N3 C22 . 1.460(5) ?
N3 H3N . 0.9000 ?
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 H3N N1 1_555 0.900 2.267 2.668(5) 107 y
O2 H2 N1 1_555 0.850 1.941 2.646(4) 140 y
N2 H2N S1 2_675 0.900 2.464 3.341(4) 165 y
C9 H9 S1 2_675 0.95 2.81 3.660(4) 150 y
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C2 C3A C4' . . . . 75.6(5) ?
O1 C2 C3A C7A . . . . -100.6(4) ?
O1 C8A C4A C4 . . . . -1.7(5) ?
O1 C8A C4A C5 . . . . 176.4(3) ?
O1 C8A C8 C7 . . . . -176.6(3) ?
O1 C8A C8 C9 . . . . 0.5(5) ?
O2' C2 C3A C4' . . . . -170.8(4) ?
O2' C2 C3A C7A . . . . 13.1(4) ?
O2 C7 C6 C5 . . . . 179.3(4) ?
C1' O2' C2 C3 . . . . -147.4(3) ?
C1' O2' C2 C3A . . . . -19.7(4) ?
C1' O2' C2 O1 . . . . 91.6(3) ?
C2 C3A C4' C5' . . . . -177.0(4) ?
C2 C3A C7A C1' . . . . -1.9(5) ?
C2 C3A C7A C7' . . . . 177.4(4) ?
C2 O1 C8A C4A . . . . 23.0(5) ?
C2 O1 C8A C8 . . . . -161.0(3) ?
C2 O2' C1' C7A . . . . 18.4(4) ?
C2 O2' C1' C8' . . . . 138.5(3) ?
C2 O2' C1' C9' . . . . -100.4(4) ?
C3 C2 C3A C4' . . . . -50.3(6) ?
C3 C2 C3A C7A . . . . 133.6(4) ?
C3A C4' C5' C6' . . . . 1.5(6) ?
C3A C7A C1' C8' . . . . -126.2(4) ?
C3A C7A C1' C9' . . . . 105.8(4) ?
C3A C7A C1' O2' . . . . -9.6(4) ?
C4 C3 C2 C3A . . . . 147.4(4) ?
C4 C3 C2 O1 . . . . 24.5(5) ?
C4 C3 C2 O2' . . . . -94.6(4) ?
C4' C3A C7A C1' . . . . -178.4(4) ?
C4' C3A C7A C7' . . . . 0.9(6) ?
C4' C5' C6' C7' . . . . -1.5(6) ?
C4A C4 C3 C2 . . . . -5.7(6) ?
C4A C8A C8 C7 . . . . -0.7(6) ?
C4A C8A C8 C9 . . . . 176.5(4) ?
C5 C4A C4 C3 . . . . 175.0(4) ?
C5' C6' C7' C7A . . . . 1.1(6) ?
C6 C5 C4A C4 . . . . 177.8(4) ?
C6 C5 C4A C8A . . . . -0.2(6) ?
C6' C7' C7A C1' . . . . 178.3(4) ?
C6' C7' C7A C3A . . . . -0.8(6) ?
C7 C6 C5 C4A . . . . -0.3(6) ?
C7' C7A C1' C8' . . . . 54.6(6) ?
C7' C7A C1' C9' . . . . -73.4(5) ?
C7' C7A C1' O2' . . . . 171.1(4) ?
C7A C3A C4' C5' . . . . -1.2(6) ?
C8 C7 C6 C5 . . . . 0.2(6) ?
C8 C8A C4A C4 . . . . -177.4(4) ?
C8 C8A C4A C5 . . . . 0.7(6) ?
C8A C4A C4 C3 . . . . -7.0(6) ?
C8A C8 C7 C6 . . . . 0.2(6) ?
C8A C8 C7 O2 . . . . -178.8(3) ?
C8A O1 C2 C3 . . . . -32.9(5) ?
C8A O1 C2 C3A . . . . -163.6(3) ?
C8A O1 C2 O2' . . . . 86.3(4) ?
C9 C8 C7 C6 . . . . -176.8(4) ?
C9 C8 C7 O2 . . . . 4.2(6) ?
C21 N2 N1 C9 . . . . -177.3(4) ?
C21 N3 C22 C23 . . . . -102.3(4) ?
C22 C23 C24 C25 . . . . -176.2(4) ?
C22 C23 C28 C27 . . . . 176.5(4) ?
C22 N3 C21 N2 . . . . -177.5(3) ?
C22 N3 C21 S1 . . . . 3.2(5) ?
C23 C24 C25 C26 . . . . -0.1(7) ?
C24 C23 C28 C27 . . . . 0.3(6) ?
C24 C25 C26 C27 . . . . -0.1(7) ?
C25 C26 C27 C28 . . . . 0.4(6) ?
C26 C27 C28 C23 . . . . -0.5(6) ?
C28 C23 C24 C25 . . . . 0.0(6) ?
N1 C9 C8 C7 . . . . -1.2(6) ?
N1 C9 C8 C8A . . . . -178.2(4) ?
N1 N2 C21 N3 . . . . 1.1(5) ?
N1 N2 C21 S1 . . . . -179.6(3) ?
N2 N1 C9 C8 . . . . 176.5(3) ?
N3 C22 C23 C24 . . . . -133.1(4) ?
N3 C22 C23 C28 . . . . 50.8(5) ?
