#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/15/2221595.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_2221595
loop_
_publ_author_name
'Ramesh, P.'
'Sundaresan, S. S.'
'Lakshmi, N. Vidhya'
'Perumal, Paramasivan T.'
'Ponnuswamy, M. N.'
_publ_section_title
;3'-Benzyloxy-3-hydroxy-3,3'-bi-1H-indole-2,2'(3H,3'H)-dione
 monohydrate
;
_journal_coeditor_code           BT2889
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o994
_journal_paper_doi               10.1107/S1600536809012380
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H18 N2 O4, H2 O'
_chemical_formula_moiety         'C23 H18 N2 O4, H2 O'
_chemical_formula_sum            'C23 H20 N2 O5'
_chemical_formula_weight         404.41
_chemical_name_systematic
'3'-Benzyloxy-3-hydroxy-3,3'-bi-1H-indole-2,2'(3H,3'H)-dione monohydrate'
_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                107.517(2)
_cell_angle_beta                 114.227(3)
_cell_angle_gamma                93.918(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8243(3)
_cell_length_b                   9.9304(6)
_cell_length_c                   11.4460(5)
_cell_measurement_reflns_used    4635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.05
_cell_volume                     947.17(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker Kappa APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16894
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.176
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                3045
_reflns_number_total             3335
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2889.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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-1
_cod_database_code               2221595
_cod_database_fobs_code          2221595
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
O O1 0.33868(11) 0.37105(9) 0.58225(10) 0.0399(2) Uani d . 1 . .
O O2 0.38716(10) 0.07924(10) 0.53420(9) 0.0335(2) Uani d . 1 . .
H H2 0.381(2) -0.018(2) 0.504(2) 0.070(6) Uiso d . 1 . .
O O3 0.61939(10) 0.21310(10) 0.48237(10) 0.0374(2) Uani d . 1 . .
O O4 0.33920(10) 0.00510(8) 0.25071(9) 0.0302(2) Uani d . 1 . .
O O5 0.09912(16) -0.40448(16) -0.55511(16) 0.0632(3) Uani d . 1 . .
H H5B 0.183(4) -0.346(3) -0.552(3) 0.129(10) Uiso d . 1 . .
H H5A 0.064(4) -0.482(4) -0.622(3) 0.135(12) Uiso d . 1 . .
N N1 0.09503(13) 0.23295(12) 0.47470(12) 0.0349(3) Uani d . 1 . .
H H1 0.0522(19) 0.2945(18) 0.5098(17) 0.048(4) Uiso d . 1 . .
C C2 0.02036(14) 0.08934(14) 0.38791(13) 0.0320(3) Uani d . 1 . .
C C3 -0.12940(15) 0.02332(17) 0.34058(15) 0.0435(3) Uani d . 1 . .
H H3 -0.1961 0.0735 0.3647 0.052 Uiso calc R 1 . .
C C4 -0.17671(17) -0.12064(19) 0.25573(16) 0.0520(4) Uani d . 1 . .
H H4 -0.2777 -0.1681 0.2211 0.062 Uiso calc R 1 . .
C C5 -0.07767(19) -0.19539(17) 0.22128(17) 0.0521(4) Uani d . 1 . .
H H5 -0.1129 -0.2921 0.1632 0.062 Uiso calc R 1 . .
C C6 0.07409(17) -0.12838(15) 0.27202(14) 0.0407(3) Uani d . 1 . .
H H6 0.1416 -0.1794 0.2502 0.049 Uiso calc R 1 . .
C C7 0.12222(14) 0.01554(13) 0.35540(12) 0.0288(3) Uani d . 1 . .
C C8 0.27766(13) 0.11694(12) 0.43061(12) 0.0262(3) Uani d . 1 . .
C C9 0.24378(14) 0.25831(13) 0.50590(12) 0.0286(3) Uani d . 1 . .
C C10 0.33824(13) 0.14368(12) 0.33172(12) 0.0255(3) Uani d . 1 . .
C C11 0.50226(13) 0.24303(12) 0.41187(12) 0.0273(3) Uani d . 1 . .
N N12 0.49318(12) 0.36457(11) 0.38326(11) 0.0305(2) Uani d . 1 . .
H H12 0.5721(18) 0.4358(17) 0.4159(16) 0.042(4) Uiso d . 1 . .
C C13 0.34446(14) 0.36220(13) 0.29098(12) 0.0289(3) Uani d . 1 . .
C C14 0.29438(16) 0.46934(14) 0.24218(14) 0.0382(3) Uani d . 1 . .
H H14 0.3602 0.5570 0.2701 0.046 Uiso calc R 1 . .
C C15 0.14143(18) 0.44063(16) 0.14958(15) 0.0448(4) Uani d . 1 . .
H H15 0.1036 0.5108 0.1147 0.054 Uiso calc R 1 . .
C C16 0.04399(16) 0.31071(17) 0.10790(15) 0.0443(4) Uani d . 1 . .
H H16 -0.0580 0.2940 0.0447 0.053 Uiso calc R 1 . .
C C17 0.09647(15) 0.20413(15) 0.15937(13) 0.0359(3) Uani d . 1 . .
H H17 0.0307 0.1164 0.1314 0.043 Uiso calc R 1 . .
C C18 0.24816(14) 0.23153(13) 0.25278(12) 0.0277(3) Uani d . 1 . .
C C19 0.40617(18) 0.00789(15) 0.16166(15) 0.0418(3) Uani d . 1 . .
H H19A 0.5160 0.0441 0.2151 0.050 Uiso calc R 1 . .
H H19B 0.3649 0.0719 0.1131 0.050 Uiso calc R 1 . .
C C20 0.37193(14) -0.14144(13) 0.06125(13) 0.0315(3) Uani d . 1 . .
C C21 0.39451(15) -0.25784(15) 0.10387(14) 0.0370(3) Uani d . 1 . .
H H21 0.4291 -0.2440 0.1963 0.044 Uiso calc R 1 . .
C C22 0.36598(19) -0.39435(16) 0.00986(17) 0.0492(4) Uani d . 1 . .
H H22 0.3802 -0.4725 0.0390 0.059 Uiso calc R 1 . .
C C23 0.3165(2) -0.41584(17) -0.12678(18) 0.0573(4) Uani d . 1 . .
H H23 0.2985 -0.5080 -0.1897 0.069 Uiso calc R 1 . .
C C24 0.2940(2) -0.30139(19) -0.16987(16) 0.0566(4) Uani d . 1 . .
H H24 0.2607 -0.3157 -0.2623 0.068 Uiso calc R 1 . .
C C25 0.32036(17) -0.16459(17) -0.07653(15) 0.0440(3) Uani d . 1 . .
H H25 0.3033 -0.0874 -0.1067 0.053 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'
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
C8 O2 H2 . . 110.3(12) ?
C10 O4 C19 . . 113.84(9) ?
H5B O5 H5A . . 112(3) ?
C9 N1 C2 . . 111.86(11) ?
C9 N1 H1 . . 124.2(11) ?
C2 N1 H1 . . 123.7(11) ?
C3 C2 C7 . . 122.20(13) ?
C3 C2 N1 . . 127.96(13) ?
C7 C2 N1 . . 109.82(11) ?
C2 C3 C4 . . 117.24(14) ?
C2 C3 H3 . . 121.4 ?
C4 C3 H3 . . 121.4 ?
C5 C4 C3 . . 121.41(13) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 120.82(14) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 118.33(14) ?
C7 C6 H6 . . 120.8 ?
C5 C6 H6 . . 120.8 ?
C6 C7 C2 . . 119.98(12) ?
C6 C7 C8 . . 131.53(12) ?
C2 C7 C8 . . 108.41(10) ?
O2 C8 C7 . . 114.09(10) ?
O2 C8 C9 . . 105.88(9) ?
C7 C8 C9 . . 101.76(9) ?
O2 C8 C10 . . 111.95(9) ?
C7 C8 C10 . . 112.73(9) ?
C9 C8 C10 . . 109.61(9) ?
O1 C9 N1 . . 126.95(12) ?
O1 C9 C8 . . 124.94(11) ?
N1 C9 C8 . . 108.10(10) ?
O4 C10 C18 . . 115.50(9) ?
O4 C10 C8 . . 105.35(9) ?
C18 C10 C8 . . 112.18(9) ?
O4 C10 C11 . . 110.65(9) ?
C18 C10 C11 . . 101.56(9) ?
C8 C10 C11 . . 111.77(9) ?
O3 C11 N12 . . 125.87(11) ?
O3 C11 C10 . . 126.42(11) ?
N12 C11 C10 . . 107.61(10) ?
C11 N12 C13 . . 112.33(10) ?
C11 N12 H12 . . 123.8(10) ?
C13 N12 H12 . . 123.8(10) ?
C14 C13 C18 . . 122.68(12) ?
C14 C13 N12 . . 127.59(12) ?
C18 C13 N12 . . 109.73(11) ?
C13 C14 C15 . . 116.90(13) ?
C13 C14 H14 . . 121.5 ?
C15 C14 H14 . . 121.5 ?
C16 C15 C14 . . 121.59(13) ?
C16 C15 H15 . . 119.2 ?
C14 C15 H15 . . 119.2 ?
C15 C16 C17 . . 120.67(13) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 118.49(12) ?
C18 C17 H17 . . 120.8 ?
C16 C17 H17 . . 120.8 ?
C17 C18 C13 . . 119.65(12) ?
C17 C18 C10 . . 131.70(11) ?
C13 C18 C10 . . 108.63(10) ?
O4 C19 C20 . . 109.22(10) ?
O4 C19 H19A . . 109.8 ?
C20 C19 H19A . . 109.8 ?
O4 C19 H19B . . 109.8 ?
C20 C19 H19B . . 109.8 ?
H19A C19 H19B . . 108.3 ?
C25 C20 C21 . . 118.92(12) ?
C25 C20 C19 . . 119.93(13) ?
C21 C20 C19 . . 121.13(12) ?
C22 C21 C20 . . 120.20(13) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C23 C22 C21 . . 120.39(15) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C24 C23 C22 . . 119.82(14) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 120.11(14) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C24 C25 C20 . . 120.55(14) ?
C24 C25 H25 . . 119.7 ?
C20 C25 H25 . . 119.7 ?
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 C9 . 1.2191(15) ?
O2 C8 . 1.4066(14) ?
O2 H2 . 0.91(2) ?
O3 C11 . 1.2218(15) ?
O4 C10 . 1.4123(14) ?
O4 C19 . 1.4273(15) ?
O5 H5B . 0.96(3) ?
O5 H5A . 0.83(3) ?
N1 C9 . 1.3392(17) ?
N1 C2 . 1.4017(17) ?
N1 H1 . 0.860(18) ?
C2 C3 . 1.3742(19) ?
C2 C7 . 1.3851(18) ?
C3 C4 . 1.381(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.375(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.387(2) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.3759(18) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.5086(16) ?
C8 C9 . 1.5477(16) ?
C8 C10 . 1.5551(16) ?
C10 C18 . 1.5114(17) ?
C10 C11 . 1.5608(16) ?
C11 N12 . 1.3418(16) ?
N12 C13 . 1.4016(16) ?
N12 H12 . 0.877(16) ?
C13 C14 . 1.3747(18) ?
C13 C18 . 1.3861(17) ?
C14 C15 . 1.384(2) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.376(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.391(2) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.3783(18) ?
C17 H17 . 0.9300 ?
C19 C20 . 1.4906(18) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C25 . 1.3808(19) ?
C20 C21 . 1.3816(19) ?
C21 C22 . 1.377(2) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.374(2) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.366(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.380(2) ?
C24 H24 . 0.9300 ?
C25 H25 . 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
N1 H1 O5 2 0.860(18) 2.045(18) 2.8858(17) 165.6(15)
O2 H2 O3 2_656 0.91(2) 1.99(2) 2.8463(13) 155.9(18)
O2 H2 O2 2_656 0.91(2) 2.57(2) 3.0274(18) 111.9(14)
O5 H5B O3 2_655 0.96(3) 1.97(3) 2.8969(17) 161(3)
N12 H12 O1 2_666 0.877(16) 2.044(16) 2.8329(14) 149.2(14)
C17 H17 Cg3 1_555 0.93 3.1532 3.8226(17) 130.45
C16 H16 Cg5 2_555 0.93 2.7483 3.5140(19) 140.25
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
C9 N1 C2 C3 . . . . 176.59(13) ?
C9 N1 C2 C7 . . . . -2.02(15) ?
C7 C2 C3 C4 . . . . -1.4(2) ?
N1 C2 C3 C4 . . . . -179.82(13) ?
C2 C3 C4 C5 . . . . 0.7(2) ?
C3 C4 C5 C6 . . . . 0.6(2) ?
C4 C5 C6 C7 . . . . -1.3(2) ?
C5 C6 C7 C2 . . . . 0.7(2) ?
C5 C6 C7 C8 . . . . 177.20(13) ?
C3 C2 C7 C6 . . . . 0.65(19) ?
N1 C2 C7 C6 . . . . 179.35(11) ?
C3 C2 C7 C8 . . . . -176.58(11) ?
N1 C2 C7 C8 . . . . 2.12(14) ?
C6 C7 C8 O2 . . . . -64.69(17) ?
C2 C7 C8 O2 . . . . 112.10(11) ?
C6 C7 C8 C9 . . . . -178.23(13) ?
C2 C7 C8 C9 . . . . -1.44(12) ?
C6 C7 C8 C10 . . . . 64.46(17) ?
C2 C7 C8 C10 . . . . -118.75(11) ?
C2 N1 C9 O1 . . . . -177.54(12) ?
C2 N1 C9 C8 . . . . 1.01(14) ?
O2 C8 C9 O1 . . . . 59.33(15) ?
C7 C8 C9 O1 . . . . 178.85(11) ?
C10 C8 C9 O1 . . . . -61.60(15) ?
O2 C8 C9 N1 . . . . -119.26(10) ?
C7 C8 C9 N1 . . . . 0.27(12) ?
C10 C8 C9 N1 . . . . 119.82(11) ?
C19 O4 C10 C18 . . . . 61.51(14) ?
C19 O4 C10 C8 . . . . -174.11(10) ?
C19 O4 C10 C11 . . . . -53.14(13) ?
O2 C8 C10 O4 . . . . 73.14(11) ?
C7 C8 C10 O4 . . . . -57.10(12) ?
C9 C8 C10 O4 . . . . -169.68(9) ?
O2 C8 C10 C18 . . . . -160.41(9) ?
C7 C8 C10 C18 . . . . 69.34(12) ?
C9 C8 C10 C18 . . . . -43.23(13) ?
O2 C8 C10 C11 . . . . -47.09(13) ?
C7 C8 C10 C11 . . . . -177.34(9) ?
C9 C8 C10 C11 . . . . 70.09(12) ?
O4 C10 C11 O3 . . . . -50.44(16) ?
C18 C10 C11 O3 . . . . -173.59(12) ?
C8 C10 C11 O3 . . . . 66.64(15) ?
O4 C10 C11 N12 . . . . 126.13(10) ?
C18 C10 C11 N12 . . . . 2.99(12) ?
C8 C10 C11 N12 . . . . -116.79(11) ?
O3 C11 N12 C13 . . . . 175.33(12) ?
C10 C11 N12 C13 . . . . -1.27(13) ?
C11 N12 C13 C14 . . . . 178.62(12) ?
C11 N12 C13 C18 . . . . -1.22(14) ?
C18 C13 C14 C15 . . . . -1.10(19) ?
N12 C13 C14 C15 . . . . 179.07(12) ?
C13 C14 C15 C16 . . . . -0.2(2) ?
C14 C15 C16 C17 . . . . 0.8(2) ?
C15 C16 C17 C18 . . . . -0.1(2) ?
C16 C17 C18 C13 . . . . -1.14(19) ?
C16 C17 C18 C10 . . . . 176.85(12) ?
C14 C13 C18 C17 . . . . 1.79(19) ?
N12 C13 C18 C17 . . . . -178.35(11) ?
C14 C13 C18 C10 . . . . -176.62(11) ?
N12 C13 C18 C10 . . . . 3.23(13) ?
O4 C10 C18 C17 . . . . 58.38(17) ?
C8 C10 C18 C17 . . . . -62.37(16) ?
C11 C10 C18 C17 . . . . 178.15(13) ?
O4 C10 C18 C13 . . . . -123.47(11) ?
C8 C10 C18 C13 . . . . 115.79(11) ?
C11 C10 C18 C13 . . . . -3.70(12) ?
C10 O4 C19 C20 . . . . -168.10(10) ?
O4 C19 C20 C25 . . . . 133.58(13) ?
O4 C19 C20 C21 . . . . -48.07(17) ?
C25 C20 C21 C22 . . . . 0.1(2) ?
C19 C20 C21 C22 . . . . -178.29(13) ?
C20 C21 C22 C23 . . . . 0.7(2) ?
C21 C22 C23 C24 . . . . -0.7(3) ?
C22 C23 C24 C25 . . . . -0.1(3) ?
C23 C24 C25 C20 . . . . 1.0(3) ?
C21 C20 C25 C24 . . . . -0.9(2) ?
C19 C20 C25 C24 . . . . 177.44(14) ?
