#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/00/2210055.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_2210055
loop_
_publ_author_name
'Odabaşoğlu, Mustafa'
'Büyükgüngör, Orhan'
_publ_section_title
;3-{4-[4-(3-Oxo-1,3-dihydroisobenzofuran-1-ylamino)benzyl]phenylamino}isobenzofuran-1(3H)-one
 dimethylformamide solvate
;
_journal_coeditor_code           AT2073
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4142
_journal_page_last               o4144
_journal_paper_doi               10.1107/S1600536806029813
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H22 N2 O4, C3 H7 N O'
_chemical_formula_moiety         'C29 H22 N2 O4, C3 H7 N O'
_chemical_formula_sum            'C32 H29 N3 O5'
_chemical_formula_weight         535.58
_chemical_name_systematic
;
3-{4-[4-(3-Oxo-1,3-dihydroisobenzofuran-1-
ylamino)benzyl]phenylamino}isobenzofuran-1(3H)-one
dimethylformamide solvate
;
_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                98.911(7)
_cell_angle_beta                 100.893(7)
_cell_angle_gamma                104.746(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0267(7)
_cell_length_b                   12.6709(11)
_cell_length_c                   14.6529(13)
_cell_measurement_reflns_used    13625
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      1.98
_cell_volume                     1382.5(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16524
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9507
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32;  Stoe & Cie, 2002)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long prismatic stick'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0721
_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)+(0.1127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                2712
_reflns_number_total             5014
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2073.cif
_cod_data_source_block           I
_cod_database_code               2210055
_cod_database_fobs_code          2210055
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
C C1 0.0074(5) 0.9750(4) 0.8705(3) 0.0632(10) Uani d . 1
C C2 -0.1747(5) 0.9633(3) 0.8757(2) 0.0551(9) Uani d . 1
C C3 -0.2809(6) 1.0314(4) 0.8541(3) 0.0727(12) Uani d . 1
H H3 -0.2378 1.0970 0.8340 0.087 Uiso calc R 1
C C4 -0.4514(7) 0.9978(4) 0.8637(3) 0.0832(14) Uani d . 1
H H4 -0.5258 1.0418 0.8502 0.100 Uiso calc R 1
C C5 -0.5164(6) 0.8995(4) 0.8934(3) 0.0770(12) Uani d . 1
H H5 -0.6331 0.8786 0.8990 0.092 Uiso calc R 1
C C6 -0.4101(5) 0.8330(4) 0.9142(3) 0.0660(10) Uani d . 1
H H6 -0.4533 0.7670 0.9338 0.079 Uiso calc R 1
C C7 -0.2383(5) 0.8664(3) 0.9056(2) 0.0526(9) Uani d . 1
C C8 -0.0949(5) 0.8093(3) 0.9207(3) 0.0527(9) Uani d . 1
H H8 -0.0595 0.8093 0.9885 0.063 Uiso calc R 1
C C9 -0.0459(4) 0.6256(3) 0.8789(2) 0.0484(8) Uani d . 1
C C10 0.1162(5) 0.6518(3) 0.9438(3) 0.0541(9) Uani d . 1
H H10 0.1656 0.7231 0.9821 0.065 Uiso calc R 1
C C11 0.2052(5) 0.5713(3) 0.9518(2) 0.0551(9) Uani d . 1
H H11 0.3133 0.5897 0.9960 0.066 Uiso calc R 1
C C12 0.1371(5) 0.4656(3) 0.8962(2) 0.0509(8) Uani d . 1
C C13 -0.0241(5) 0.4402(3) 0.8314(3) 0.0608(10) Uani d . 1
H H13 -0.0724 0.3691 0.7926 0.073 Uiso calc R 1
C C14 -0.1143(5) 0.5190(3) 0.8235(3) 0.0553(9) Uani d . 1
H H14 -0.2234 0.4998 0.7800 0.066 Uiso calc R 1
C C15 0.2365(6) 0.3789(3) 0.9027(3) 0.0638(10) Uani d . 1
H H15A 0.3246 0.4020 0.9628 0.077 Uiso calc R 1
H H15B 0.1534 0.3086 0.9033 0.077 Uiso calc R 1
C C21 0.5116(5) 0.3352(3) 0.3846(3) 0.0585(9) Uani d . 1
C C22 0.6984(5) 0.3360(3) 0.3985(2) 0.0522(9) Uani d . 1
C C23 0.7979(6) 0.3207(3) 0.3330(3) 0.0684(11) Uani d . 1
H H23 0.7490 0.3078 0.2680 0.082 Uiso calc R 1
C C24 0.9702(6) 0.3250(4) 0.3669(3) 0.0742(12) Uani d . 1
H H24 1.0402 0.3150 0.3243 0.089 Uiso calc R 1
C C25 1.0433(5) 0.3441(3) 0.4640(3) 0.0675(11) Uani d . 1
H H25 1.1607 0.3453 0.4852 0.081 Uiso calc R 1
C C26 0.9449(5) 0.3612(3) 0.5290(3) 0.0587(9) Uani d . 1
H H26 0.9943 0.3751 0.5940 0.070 Uiso calc R 1
C C27 0.7701(4) 0.3572(3) 0.4949(2) 0.0474(8) Uani d . 1
C C28 0.6346(4) 0.3745(3) 0.5479(2) 0.0490(8) Uani d . 1
H H28 0.6720 0.4518 0.5842 0.059 Uiso calc R 1
C C29 0.5032(4) 0.3193(3) 0.6772(2) 0.0450(8) Uani d . 1
C C30 0.4168(5) 0.4006(3) 0.6811(3) 0.0540(9) Uani d . 1
H H30 0.4150 0.4424 0.6342 0.065 Uiso calc R 1
C C31 0.3334(5) 0.4209(3) 0.7528(3) 0.0545(9) Uani d . 1
H H31 0.2786 0.4774 0.7540 0.065 Uiso calc R 1
C C32 0.3283(4) 0.3596(3) 0.8235(2) 0.0472(8) Uani d . 1
C C33 0.4110(5) 0.2756(3) 0.8170(3) 0.0554(9) Uani d . 1
H H33 0.4072 0.2309 0.8618 0.066 Uiso calc R 1
C C34 0.4978(5) 0.2564(3) 0.7469(3) 0.0534(9) Uani d . 1
H H34 0.5539 0.2006 0.7460 0.064 Uiso calc R 1
C C35 0.9305(9) 0.1156(5) 0.6487(4) 0.1014(17) Uani d . 1
H H35 1.0429 0.1667 0.6704 0.122 Uiso calc R 1
C C36 0.7810(17) -0.0745(10) 0.5933(8) 0.261(8) Uani d . 1
H H36A 0.6758 -0.0510 0.5809 0.391 Uiso calc R 1
H H36B 0.7773 -0.1160 0.6428 0.391 Uiso calc R 1
H H36C 0.7874 -0.1209 0.5365 0.391 Uiso calc R 1
C C37 1.0992(14) -0.0147(8) 0.6295(6) 0.186(4) Uani d . 1
H H37A 1.1946 0.0521 0.6376 0.279 Uiso calc R 1
H H37B 1.0937 -0.0664 0.5729 0.279 Uiso calc R 1
H H37C 1.1191 -0.0480 0.6835 0.279 Uiso calc R 1
N N1 -0.1462(4) 0.7006(3) 0.8689(2) 0.0571(8) Uani d D 1
N N2 0.5983(4) 0.3019(3) 0.6088(2) 0.0541(8) Uani d D 1
N N3 0.9228(9) 0.0146(5) 0.6205(4) 0.1229(18) Uani d . 1
O O1 0.1114(4) 1.0504(3) 0.8516(3) 0.0931(10) Uani d . 1
O O2 0.0531(3) 0.8848(2) 0.89352(19) 0.0637(7) Uani d . 1
O O3 0.4012(4) 0.3188(3) 0.3116(2) 0.0853(9) Uani d . 1
O O4 0.4745(3) 0.3572(2) 0.46952(18) 0.0593(7) Uani d . 1
O O5 0.8055(8) 0.1518(5) 0.6499(4) 0.165(2) Uani d . 1
H H1 -0.221(5) 0.685(3) 0.8137(19) 0.077(13) Uiso d D 1
H H2 0.653(5) 0.253(3) 0.610(3) 0.062(11) Uiso d D 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'
F F 0.0171 0.0103 '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
O1 C1 O2 121.6(4) y
O1 C1 C2 129.3(4) y
O2 C1 C2 109.1(3) ?
C7 C2 C3 121.4(4) ?
C7 C2 C1 108.7(3) ?
C3 C2 C1 129.8(4) ?
C4 C3 C2 117.1(4) ?
C4 C3 H3 121.5 ?
C2 C3 H3 121.5 ?
C3 C4 C5 121.6(4) ?
C3 C4 H4 119.2 ?
C5 C4 H4 119.2 ?
C6 C5 C4 120.7(4) ?
C6 C5 H5 119.7 ?
C4 C5 H5 119.7 ?
C5 C6 C7 118.2(4) ?
C5 C6 H6 120.9 ?
C7 C6 H6 120.9 ?
C6 C7 C2 121.0(3) ?
C6 C7 C8 129.8(4) ?
C2 C7 C8 109.2(3) ?
N1 C8 O2 113.6(3) y
N1 C8 C7 113.4(3) ?
O2 C8 C7 102.5(3) ?
N1 C8 H8 109.1 ?
O2 C8 H8 109.1 ?
C7 C8 H8 109.1 ?
C14 C9 C10 118.2(3) ?
C14 C9 N1 118.3(3) ?
C10 C9 N1 123.5(3) ?
C9 C10 C11 120.0(3) ?
C9 C10 H10 120.0 ?
C11 C10 H10 120.0 ?
C12 C11 C10 121.6(3) ?
C12 C11 H11 119.2 ?
C10 C11 H11 119.2 ?
C11 C12 C13 118.1(3) ?
C11 C12 C15 121.6(3) ?
C13 C12 C15 120.3(4) ?
C12 C13 C14 120.8(4) ?
C12 C13 H13 119.6 ?
C14 C13 H13 119.6 ?
C9 C14 C13 121.3(3) ?
C9 C14 H14 119.4 ?
C13 C14 H14 119.4 ?
C32 C15 C12 115.1(3) ?
C32 C15 H15A 108.5 ?
C12 C15 H15A 108.5 ?
C32 C15 H15B 108.5 ?
C12 C15 H15B 108.5 ?
H15A C15 H15B 107.5 ?
O3 C21 O4 121.5(3) y
O3 C21 C22 129.3(4) y
O4 C21 C22 109.2(3) ?
C27 C22 C23 121.8(3) ?
C27 C22 C21 107.7(3) ?
C23 C22 C21 130.5(3) ?
C24 C23 C22 117.6(4) ?
C24 C23 H23 121.2 ?
C22 C23 H23 121.2 ?
C23 C24 C25 121.2(4) ?
C23 C24 H24 119.4 ?
C25 C24 H24 119.4 ?
C26 C25 C24 121.0(4) ?
C26 C25 H25 119.5 ?
C24 C25 H25 119.5 ?
C25 C26 C27 118.0(4) ?
C25 C26 H26 121.0 ?
C27 C26 H26 121.0 ?
C22 C27 C26 120.4(3) ?
C22 C27 C28 109.9(3) ?
C26 C27 C28 129.7(3) ?
N2 C28 C27 115.0(3) ?
N2 C28 O4 111.0(3) y
C27 C28 O4 102.6(3) ?
N2 C28 H28 109.4 ?
C27 C28 H28 109.4 ?
O4 C28 H28 109.4 ?
C30 C29 C34 117.5(3) ?
C30 C29 N2 122.3(3) ?
C34 C29 N2 120.2(3) ?
C31 C30 C29 121.2(3) ?
C31 C30 H30 119.4 ?
C29 C30 H30 119.4 ?
C30 C31 C32 122.0(3) ?
C30 C31 H31 119.0 ?
C32 C31 H31 119.0 ?
C31 C32 C33 116.2(3) ?
C31 C32 C15 123.3(3) ?
C33 C32 C15 120.5(3) ?
C34 C33 C32 122.2(3) ?
C34 C33 H33 118.9 ?
C32 C33 H33 118.9 ?
C33 C34 C29 120.9(3) ?
C33 C34 H34 119.5 ?
C29 C34 H34 119.5 ?
O5 C35 N3 126.0(7) ?
O5 C35 H35 117.0 ?
N3 C35 H35 117.0 ?
N3 C36 H36A 109.5 ?
N3 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
N3 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
N3 C37 H37A 109.5 ?
N3 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
N3 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
C8 N1 C9 124.4(3) ?
C8 N1 H1 118(3) ?
C9 N1 H1 114(3) ?
C29 N2 C28 122.6(3) ?
C29 N2 H2 120(3) ?
C28 N2 H2 117(3) ?
C35 N3 C36 128.6(10) ?
C35 N3 C37 117.6(7) ?
C36 N3 C37 113.3(9) ?
C1 O2 C8 110.5(3) ?
C21 O4 C28 110.6(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.204(5) y
C1 O2 1.357(5) y
C1 C2 1.449(6) ?
C2 C7 1.375(5) y
C2 C3 1.389(5) ?
C3 C4 1.368(7) ?
C3 H3 0.9300 ?
C4 C5 1.391(7) ?
C4 H4 0.9300 ?
C5 C6 1.370(5) ?
C5 H5 0.9300 ?
C6 C7 1.372(5) ?
C6 H6 0.9300 ?
C7 C8 1.508(4) ?
C8 N1 1.383(5) y
C8 O2 1.485(4) ?
C8 H8 0.9800 ?
C9 C14 1.378(5) ?
C9 C10 1.386(5) ?
C9 N1 1.400(4) ?
C10 C11 1.393(5) ?
C10 H10 0.9300 ?
C11 C12 1.371(5) ?
C11 H11 0.9300 ?
C12 C13 1.381(5) ?
C12 C15 1.516(5) ?
C13 C14 1.382(5) ?
C13 H13 0.9300 ?
C14 H14 0.9300 ?
C15 C32 1.509(5) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C21 O3 1.204(4) y
C21 O4 1.338(5) y
C21 C22 1.471(5) ?
C22 C27 1.376(5) y
C22 C23 1.382(5) ?
C23 C24 1.362(6) ?
C23 H23 0.9300 ?
C24 C25 1.390(6) ?
C24 H24 0.9300 ?
C25 C26 1.373(6) ?
C25 H25 0.9300 ?
C26 C27 1.382(5) ?
C26 H26 0.9300 ?
C27 C28 1.491(5) ?
C28 N2 1.394(4) y
C28 O4 1.497(4) ?
C28 H28 0.9800 ?
C29 C30 1.381(4) ?
C29 C34 1.389(5) ?
C29 N2 1.394(4) ?
C30 C31 1.375(5) ?
C30 H30 0.9300 ?
C31 C32 1.388(5) ?
C31 H31 0.9300 ?
C32 C33 1.391(5) ?
C33 C34 1.372(5) ?
C33 H33 0.9300 ?
C34 H34 0.9300 ?
C35 O5 1.207(7) y
C35 N3 1.264(7) ?
C35 H35 0.9300 ?
C36 N3 1.328(10) ?
C36 H36A 0.9600 ?
C36 H36B 0.9600 ?
C36 H36C 0.9600 ?
C37 N3 1.540(10) ?
C37 H37A 0.9600 ?
C37 H37B 0.9600 ?
C37 H37C 0.9600 ?
N1 H1 0.871(19) ?
N2 H2 0.845(18) ?
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
N2 H2 O5 . 0.845(18) 2.06(2) 2.886(5) 165(4)
C34 H34 O5 . 0.93 2.81 3.505(6) 132.7
N1 H1 O3 2_566 0.871(19) 2.10(2) 2.956(4) 168(4)
C5 H5 O2 1_455 0.93 2.53 3.413(6) 160.0
C8 H8 O1 2_577 0.98 2.88 3.573(5) 128.6
C25 H25 O4 1_655 0.93 2.54 3.408(4) 155.1
C36 H36b O3 2_656 0.96 2.85 3.669(13) 143.1
C37 H37c O1 1_645 0.96 2.60 3.208(10) 121.3
C14 H14 Cg1 1_655 0.93 2.9999 3.735(4) 137.12
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
O1 C1 C2 C7 -176.3(4)
O2 C1 C2 C7 2.2(4)
O1 C1 C2 C3 4.9(7)
O2 C1 C2 C3 -176.6(4)
C7 C2 C3 C4 -0.1(6)
C1 C2 C3 C4 178.5(4)
C2 C3 C4 C5 -0.3(7)
C3 C4 C5 C6 0.3(7)
C4 C5 C6 C7 0.3(7)
C5 C6 C7 C2 -0.8(6)
C5 C6 C7 C8 -178.0(4)
C3 C2 C7 C6 0.7(6)
C1 C2 C7 C6 -178.2(3)
C3 C2 C7 C8 178.4(3)
C1 C2 C7 C8 -0.5(4)
C6 C7 C8 N1 53.4(5)
C2 C7 C8 N1 -124.0(3)
C6 C7 C8 O2 176.3(4)
C2 C7 C8 O2 -1.2(4)
C14 C9 C10 C11 -0.1(5)
N1 C9 C10 C11 177.8(3)
C9 C10 C11 C12 0.5(6)
C10 C11 C12 C13 -0.3(5)
C10 C11 C12 C15 178.1(3)
C11 C12 C13 C14 -0.4(5)
C15 C12 C13 C14 -178.8(3)
C10 C9 C14 C13 -0.6(5)
N1 C9 C14 C13 -178.6(4)
C12 C13 C14 C9 0.8(6)
C11 C12 C15 C32 -102.8(4)
C13 C12 C15 C32 75.6(5)
O3 C21 C22 C27 -179.2(4)
O4 C21 C22 C27 1.1(4)
O3 C21 C22 C23 1.5(7)
O4 C21 C22 C23 -178.2(4)
C27 C22 C23 C24 1.3(6)
C21 C22 C23 C24 -179.5(4)
C22 C23 C24 C25 0.0(6)
C23 C24 C25 C26 -1.2(7)
C24 C25 C26 C27 0.9(6)
C23 C22 C27 C26 -1.5(5)
C21 C22 C27 C26 179.1(3)
C23 C22 C27 C28 177.7(3)
C21 C22 C27 C28 -1.7(4)
C25 C26 C27 C22 0.4(5)
C25 C26 C27 C28 -178.7(4)
C22 C27 C28 N2 122.1(3)
C26 C27 C28 N2 -58.8(5)
C22 C27 C28 O4 1.6(4)
C26 C27 C28 O4 -179.3(3)
C34 C29 C30 C31 2.0(5)
N2 C29 C30 C31 -175.8(3)
C29 C30 C31 C32 -1.4(6)
C30 C31 C32 C33 -0.7(6)
C30 C31 C32 C15 -179.4(4)
C12 C15 C32 C31 4.2(6)
C12 C15 C32 C33 -174.5(4)
C31 C32 C33 C34 2.1(6)
C15 C32 C33 C34 -179.1(4)
C32 C33 C34 C29 -1.6(6)
C30 C29 C34 C33 -0.5(5)
N2 C29 C34 C33 177.3(3)
O2 C8 N1 C9 71.6(4)
C7 C8 N1 C9 -171.9(3)
C14 C9 N1 C8 179.1(3)
C10 C9 N1 C8 1.2(6)
C30 C29 N2 C28 9.3(5)
C34 C29 N2 C28 -168.4(3)
C27 C28 N2 C29 167.0(3)
O4 C28 N2 C29 -77.2(4)
O5 C35 N3 C36 -5.6(12)
O5 C35 N3 C37 -177.2(7)
O1 C1 O2 C8 175.6(4)
C2 C1 O2 C8 -3.0(4)
N1 C8 O2 C1 125.2(3)
C7 C8 O2 C1 2.6(4)
O3 C21 O4 C28 -179.8(4)
C22 C21 O4 C28 -0.1(4)
N2 C28 O4 C21 -124.1(3)
C27 C28 O4 C21 -0.8(4)
