#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/52/2015219.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_2015219
loop_
_publ_author_name
'Bruno, Giuseppe'
'Nicoló, Francesco'
'Rotondo, Archimede'
'Cordaro, Massimiliano'
'Risitano, Francesco'
'Grassi, Giovanni'
_publ_section_title
;An unusual acid:
 (+-)-3-benzoyl-1,2-dimethyl-8a-phenyl-2-benzothieno[2,3-b]pyrrole-1,2-dicarboxylic
 anhydride
;
_journal_coeditor_code           TA1509
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o610
_journal_page_last               o612
_journal_paper_doi               10.1107/S010827010502874X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C27 H21 N O4 S'
_chemical_formula_sum            'C27 H21 N O4 S'
_chemical_formula_weight         455.51
_chemical_name_systematic
;
(+-)-3-benzoyl-1,2-dimethyl-8a-phenyl-2-benzothieno[2,3-b]pyrrole-
1,2-dicarboxylic anhydride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.658(3)
_cell_angle_beta                 104.134(3)
_cell_angle_gamma                110.821(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6245(7)
_cell_length_b                   11.6423(10)
_cell_length_c                   13.1778(11)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.58
_cell_volume                     1163.44(17)
_computing_cell_refinement       'X8 APEX software (Bruker, 2000)'
_computing_data_collection       'X8 APEX software (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XPW (Bruker, 2000)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'X8 CCD area detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17961
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0886P)²+0.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                3329
_reflns_number_total             4015
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1509.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015219
_cod_database_fobs_code          2015219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 0.3141(2) 1.01106(18) 0.40812(14) 0.0580(5) Uani d . 1 . . O
O2 0.3207(2) 0.81060(18) 0.12190(14) 0.0538(5) Uani d . 1 . . O
O3 -0.1635(2) 0.8682(2) -0.00333(15) 0.0626(5) Uani d . 1 . . O
S1 -0.18367(8) 0.59086(6) 0.12573(5) 0.0511(2) Uani d . 1 . . S
C2 -0.1025(3) 0.7239(2) 0.25133(18) 0.0408(5) Uani d . 1 . . C
C3 0.0980(3) 0.7678(2) 0.28576(18) 0.0373(5) Uani d . 1 . . C
H3 0.1463 0.7995 0.3643 0.045 Uiso calc R 1 . . H
C4 0.1399(3) 0.6572(2) 0.25229(18) 0.0409(5) Uani d . 1 . . C
C5 0.2961(3) 0.6451(3) 0.2947(2) 0.0499(6) Uani d . 1 . . C
H5 0.3848 0.7072 0.3526 0.06 Uiso calc R 1 . . H
C6 0.3183(4) 0.5401(3) 0.2502(3) 0.0601(7) Uani d . 1 . . C
H6 0.4226 0.5317 0.2782 0.072 Uiso calc R 1 . . H
C7 0.1868(4) 0.4474(3) 0.1643(2) 0.0636(8) Uani d . 1 . . C
H7 0.2043 0.3778 0.1343 0.076 Uiso calc R 1 . . H
C8 0.0293(4) 0.4569(3) 0.1223(2) 0.0556(7) Uani d . 1 . . C
H8 -0.0598 0.3937 0.0653 0.067 Uiso calc R 1 . . H
C9 0.0072(3) 0.5622(2) 0.16688(19) 0.0442(5) Uani d . 1 . . C
C10 -0.1743(3) 0.6773(2) 0.34018(19) 0.0441(5) Uani d . 1 . . C
C11 -0.1997(4) 0.5576(3) 0.3555(2) 0.0603(7) Uani d . 1 . . C
H11 -0.182 0.5012 0.3073 0.072 Uiso calc R 1 . . H
C12 -0.2514(4) 0.5206(3) 0.4422(3) 0.0715(9) Uani d . 1 . . C
H12 -0.265 0.4406 0.4527 0.086 Uiso calc R 1 . . H
C13 -0.2823(4) 0.6011(3) 0.5119(2) 0.0680(8) Uani d . 1 . . C
H13 -0.318 0.5755 0.5693 0.082 Uiso calc R 1 . . H
C14 -0.2608(4) 0.7190(3) 0.4975(2) 0.0613(7) Uani d . 1 . . C
H14 -0.2848 0.7729 0.5441 0.074 Uiso calc R 1 . . H
C15 -0.2031(3) 0.7591(3) 0.4133(2) 0.0517(6) Uani d . 1 . . C
H15 -0.1838 0.8409 0.406 0.062 Uiso calc R 1 . . H
N16 -0.1325(2) 0.8329(2) 0.22964(16) 0.0447(5) Uani d . 1 . . N
C17 0.0002(3) 0.9113(2) 0.18809(18) 0.0406(5) Uani d . 1 . . C
C18 0.1634(3) 0.8811(2) 0.23085(17) 0.0373(5) Uani d . 1 . . C
C19 -0.3141(3) 0.8140(3) 0.1793(3) 0.0620(8) Uani d . 1 . . C
H19A -0.3574 0.7607 0.1077 0.093 Uiso calc R 1 . . H
H19B -0.3193 0.8944 0.1759 0.093 Uiso calc R 1 . . H
H19C -0.3844 0.7744 0.2214 0.093 Uiso calc R 1 . . H
C20 0.0251(3) 1.0489(3) 0.2171(2) 0.0546(6) Uani d . 1 . . C
H20A -0.079 1.0572 0.1791 0.082 Uiso calc R 1 . . H
H20B 0.1218 1.1008 0.1971 0.082 Uiso calc R 1 . . H
H20C 0.0483 1.0757 0.2933 0.082 Uiso calc R 1 . . H
C21 0.2046(3) 0.8390(2) 0.13019(18) 0.0412(5) Uani d . 1 . . C
O22 0.0807(2) 0.83481(17) 0.03821(12) 0.0481(4) Uani d . 1 . . O
C23 -0.0440(3) 0.8698(2) 0.06548(19) 0.0457(6) Uani d . 1 . . C
C24 0.3196(3) 0.9927(2) 0.31661(19) 0.0428(5) Uani d . 1 . . C
C25 0.4745(3) 1.0749(2) 0.2905(2) 0.0461(6) Uani d . 1 . . C
C26 0.6335(3) 1.1253(3) 0.3730(2) 0.0597(7) Uani d . 1 . . C
H26 0.6392 1.1055 0.4395 0.072 Uiso calc R 1 . . H
C27 0.7833(4) 1.2050(3) 0.3563(3) 0.0742(9) Uani d . 1 . . C
H27 0.8898 1.2379 0.4112 0.089 Uiso calc R 1 . . H
C28 0.7744(4) 1.2352(3) 0.2588(3) 0.0749(9) Uani d . 1 . . C
H28 0.8752 1.2885 0.2477 0.09 Uiso calc R 1 . . H
C29 0.6182(4) 1.1878(3) 0.1770(3) 0.0735(9) Uani d . 1 . . C
H29 0.6134 1.2102 0.1115 0.088 Uiso calc R 1 . . H
C30 0.4676(4) 1.1065(3) 0.1920(2) 0.0589(7) Uani d . 1 . . C
H30 0.3621 1.0732 0.1362 0.071 Uiso calc R 1 . . 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 0 '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 0.006 '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_publ_flag
C9 S1 C2 91.48(10) yes
N16 C2 C10 112.05(19) ?
N16 C2 C3 104.92(18) ?
C10 C2 C3 110.96(17) ?
N16 C2 S1 113.17(15) ?
C10 C2 S1 111.59(16) ?
C3 C2 S1 103.63(15) ?
C4 C3 C2 108.84(18) ?
C4 C3 C18 115.16(17) ?
C2 C3 C18 104.73(16) ?
C4 C3 H3 109.3 ?
C2 C3 H3 109.3 ?
C18 C3 H3 109.3 ?
C5 C4 C9 119.5(2) ?
C5 C4 C3 126.6(2) ?
C9 C4 C3 113.9(2) ?
C6 C5 C4 119.5(3) ?
C6 C5 H5 120.3 ?
C4 C5 H5 120.3 ?
C5 C6 C7 120.5(3) ?
C5 C6 H6 119.7 ?
C7 C6 H6 119.7 ?
C6 C7 C8 120.7(3) ?
C6 C7 H7 119.6 ?
C8 C7 H7 119.6 ?
C9 C8 C7 118.7(3) ?
C9 C8 H8 120.7 ?
C7 C8 H8 120.7 ?
C8 C9 C4 121.0(2) ?
C8 C9 S1 125.5(2) ?
C4 C9 S1 113.49(18) ?
C11 C10 C15 118.2(2) ?
C11 C10 C2 121.5(2) ?
C15 C10 C2 120.1(2) ?
C10 C11 C12 120.7(3) ?
C10 C11 H11 119.6 ?
C12 C11 H11 119.6 ?
C13 C12 C11 120.3(3) ?
C13 C12 H12 119.9 ?
C11 C12 H12 119.9 ?
C12 C13 C14 120.1(3) ?
C12 C13 H13 120 ?
C14 C13 H13 120 ?
C13 C14 C15 120.3(3) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C14 C15 C10 120.4(3) ?
C14 C15 H15 119.8 ?
C10 C15 H15 119.8 ?
C2 N16 C17 111.22(17) yes
C2 N16 C19 117.0(2) yes
C17 N16 C19 117.56(18) yes
N16 C17 C20 110.25(19) ?
N16 C17 C23 113.37(19) ?
C20 C17 C23 108.22(19) ?
N16 C17 C18 105.35(16) ?
C20 C17 C18 117.16(19) ?
C23 C17 C18 102.43(17) ?
C21 C18 C24 113.68(18) ?
C21 C18 C17 104.54(17) ?
C24 C18 C17 113.78(18) ?
C21 C18 C3 111.42(18) ?
C24 C18 C3 108.37(17) ?
C17 C18 C3 104.70(16) ?
N16 C19 H19A 109.5 ?
N16 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
N16 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C17 C20 H20A 109.5 ?
C17 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C17 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
O2 C21 O22 119.7(2) ?
O2 C21 C18 129.6(2) ?
O22 C21 C18 110.65(18) ?
C23 O22 C21 110.53(18) ?
O3 C23 O22 119.9(2) ?
O3 C23 C17 128.5(2) ?
O22 C23 C17 111.48(18) ?
O1 C24 C25 119.9(2) ?
O1 C24 C18 117.7(2) ?
C25 C24 C18 122.4(2) ?
C30 C25 C26 119.3(2) ?
C30 C25 C24 124.3(2) ?
C26 C25 C24 116.4(2) ?
C27 C26 C25 120.2(3) ?
C27 C26 H26 119.9 ?
C25 C26 H26 119.9 ?
C28 C27 C26 119.8(3) ?
C28 C27 H27 120.1 ?
C26 C27 H27 120.1 ?
C27 C28 C29 120.8(3) ?
C27 C28 H28 119.6 ?
C29 C28 H28 119.6 ?
C28 C29 C30 120.1(3) ?
C28 C29 H29 120 ?
C30 C29 H29 120 ?
C29 C30 C25 119.9(3) ?
C29 C30 H30 120.1 ?
C25 C30 H30 120.1 ?
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 C24 . 1.212(3) yes
O2 C21 . 1.185(3) yes
O3 C23 . 1.188(3) yes
S1 C9 . 1.765(2) yes
S1 C2 . 1.900(2) yes
C2 N16 . 1.432(3) ?
C2 C10 . 1.528(3) ?
C2 C3 . 1.544(3) ?
C3 C4 . 1.497(3) ?
C3 C18 . 1.583(3) yes
C3 H3 . 0.98 ?
C4 C5 . 1.391(3) ?
C4 C9 . 1.393(3) ?
C5 C6 . 1.380(4) ?
C5 H5 . 0.93 ?
C6 C7 . 1.382(5) ?
C6 H6 . 0.93 ?
C7 C8 . 1.386(4) ?
C7 H7 . 0.93 ?
C8 C9 . 1.384(4) ?
C8 H8 . 0.93 ?
C10 C11 . 1.382(4) ?
C10 C15 . 1.392(4) ?
C11 C12 . 1.390(4) ?
C11 H11 . 0.93 ?
C12 C13 . 1.364(5) ?
C12 H12 . 0.93 ?
C13 C14 . 1.364(5) ?
C13 H13 . 0.93 ?
C14 C15 . 1.391(4) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
N16 C17 . 1.463(3) ?
N16 C19 . 1.466(3) ?
C17 C20 . 1.521(3) ?
C17 C23 . 1.533(3) ?
C17 C18 . 1.562(3) ?
C18 C21 . 1.518(3) ?
C18 C24 . 1.550(3) ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 O22 . 1.389(3) ?
O22 C23 . 1.383(3) ?
C24 C25 . 1.491(3) yes
C25 C30 . 1.389(4) ?
C25 C26 . 1.392(4) ?
C26 C27 . 1.386(4) ?
C26 H26 . 0.93 ?
C27 C28 . 1.368(5) ?
C27 H27 . 0.93 ?
C28 C29 . 1.372(5) ?
C28 H28 . 0.93 ?
C29 C30 . 1.387(4) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
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
C30 H30 O3 2_575 0.93 2.48 3.272(3) 143
C26 H26 O1 2_676 0.93 2.60 3.484(3) 159
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_publ_flag
C9 S1 C2 N16 137.23(16) ?
C9 S1 C2 C10 -95.29(16) ?
C9 S1 C2 C3 24.17(15) ?
N16 C2 C3 C4 -149.03(18) ?
C10 C2 C3 C4 89.8(2) ?
S1 C2 C3 C4 -30.11(19) ?
N16 C2 C3 C18 -25.4(2) ?
C10 C2 C3 C18 -146.57(19) ?
S1 C2 C3 C18 93.55(17) ?
C2 C3 C4 C5 -159.0(2) ?
C18 C3 C4 C5 83.8(3) ?
C2 C3 C4 C9 23.8(2) ?
C18 C3 C4 C9 -93.4(2) ?
C9 C4 C5 C6 1.2(3) ?
C3 C4 C5 C6 -175.9(2) ?
C4 C5 C6 C7 -0.1(4) ?
C5 C6 C7 C8 -1.0(4) ?
C6 C7 C8 C9 1.1(4) ?
C7 C8 C9 C4 0.0(4) ?
C7 C8 C9 S1 -179.37(19) ?
C5 C4 C9 C8 -1.1(3) ?
C3 C4 C9 C8 176.3(2) ?
C5 C4 C9 S1 178.33(17) ?
C3 C4 C9 S1 -4.3(2) ?
C2 S1 C9 C8 166.9(2) ?
C2 S1 C9 C4 -12.49(18) ?
N16 C2 C10 C11 163.5(2) ?
C3 C2 C10 C11 -79.6(3) ?
S1 C2 C10 C11 35.4(3) ?
N16 C2 C10 C15 -21.5(3) ?
C3 C2 C10 C15 95.4(2) ?
S1 C2 C10 C15 -149.59(19) ?
C15 C10 C11 C12 -0.5(4) ?
C2 C10 C11 C12 174.6(3) ?
C10 C11 C12 C13 1.7(5) ?
C11 C12 C13 C14 -0.7(5) ?
C12 C13 C14 C15 -1.6(4) ?
C13 C14 C15 C10 2.9(4) ?
C11 C10 C15 C14 -1.8(4) ?
C2 C10 C15 C14 -177.0(2) ?
C10 C2 N16 C17 152.47(19) ?
C3 C2 N16 C17 32.0(2) ?
S1 C2 N16 C17 -80.3(2) yes
C10 C2 N16 C19 -68.5(3) ?
C3 C2 N16 C19 171.0(2) ?
S1 C2 N16 C19 58.8(2) ?
C2 N16 C17 C20 -152.0(2) ?
C19 N16 C17 C20 69.2(3) ?
C2 N16 C17 C23 86.5(2) yes
C19 N16 C17 C23 -52.3(3) ?
C2 N16 C17 C18 -24.7(2) ?
C19 N16 C17 C18 -163.5(2) ?
N16 C17 C18 C21 124.21(19) ?
C20 C17 C18 C21 -112.8(2) ?
C23 C17 C18 C21 5.4(2) ?
N16 C17 C18 C24 -111.2(2) ?
C20 C17 C18 C24 11.8(3) ?
C23 C17 C18 C24 130.00(19) ?
N16 C17 C18 C3 6.9(2) ?
C20 C17 C18 C3 129.9(2) ?
C23 C17 C18 C3 -111.85(19) ?
C4 C3 C18 C21 18.0(2) ?
C2 C3 C18 C21 -101.5(2) ?
C4 C3 C18 C24 -107.8(2) ?
C2 C3 C18 C24 132.71(19) ?
C4 C3 C18 C17 130.45(19) ?
C2 C3 C18 C17 10.9(2) ?
C24 C18 C21 O2 52.4(3) ?
C17 C18 C21 O2 177.0(2) ?
C3 C18 C21 O2 -70.4(3) ?
C24 C18 C21 O22 -128.18(19) ?
C17 C18 C21 O22 -3.5(2) ?
C3 C18 C21 O22 109.0(2) ?
O2 C21 O22 C23 179.3(2) ?
C18 C21 O22 C23 -0.2(3) ?
C21 O22 C23 O3 -177.8(2) ?
C21 O22 C23 C17 4.1(3) ?
N16 C17 C23 O3 63.2(3) ?
C20 C17 C23 O3 -59.4(3) ?
C18 C17 C23 O3 176.2(3) ?
N16 C17 C23 O22 -119.0(2) ?
C20 C17 C23 O22 118.4(2) ?
C18 C17 C23 O22 -6.0(2) ?
C21 C18 C24 O1 -161.6(2) ?
C17 C18 C24 O1 78.8(3) ?
C3 C18 C24 O1 -37.2(3) ?
C21 C18 C24 C25 17.3(3) ?
C17 C18 C24 C25 -102.2(2) ?
C3 C18 C24 C25 141.8(2) ?
O1 C24 C25 C30 -147.8(3) yes
C18 C24 C25 C30 33.2(4) ?
O1 C24 C25 C26 30.0(3) yes
C18 C24 C25 C26 -149.0(2) ?
C30 C25 C26 C27 -0.7(4) ?
C24 C25 C26 C27 -178.6(3) ?
C25 C26 C27 C28 0.7(5) ?
C26 C27 C28 C29 0.2(5) ?
C27 C28 C29 C30 -1.2(5) ?
C28 C29 C30 C25 1.1(5) ?
C26 C25 C30 C29 -0.2(4) ?
C24 C25 C30 C29 177.5(3) ?
