#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/47/2224706.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_2224706
loop_
_publ_author_name
'LeninTamikovan, I. K.'
'SubbiahPandi, A.'
'Damodiran, M.'
'Karthikeyan, K.'
'Perumal, P. T.'
_publ_section_title
;
 Diethyl
 2-oxo-3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)butanedioate
;
_journal_coeditor_code           LX2125
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o37
_journal_paper_doi               10.1107/S160053680905140X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H15 N O6'
_chemical_formula_moiety         'C16 H15 N O6'
_chemical_formula_sum            'C16 H15 N O6'
_chemical_formula_weight         317.29
_chemical_name_systematic
;
Diethyl 2-oxo-3-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)butanedioate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.516(3)
_cell_angle_beta                 102.218(2)
_cell_angle_gamma                100.6680(10)
_cell_formula_units_Z            4
_cell_length_a                   8.8277(2)
_cell_length_b                   13.5365(4)
_cell_length_c                   13.6300(3)
_cell_measurement_reflns_used    8406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.5
_cell_volume                     1544.44(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'Ortep-3 (Farrugia (1997) and PLATON (Spek, 2009)'
_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_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37712
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.351
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1072P)²+0.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                5743
_reflns_number_total             8406
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lx2125.cif
_cod_data_source_block           I
_cod_database_code               2224706
_cod_database_fobs_code          2224706
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
C C1 -0.0557(2) 0.14385(14) 0.77827(13) 0.0384(4) Uani d . 1 . .
C C2 0.01462(19) 0.15226(13) 0.68732(12) 0.0340(4) Uani d . 1 . .
C C3 0.0893(2) 0.06556(13) 0.67808(12) 0.0354(4) Uani d . 1 . .
C C4 0.1693(2) 0.02801(16) 0.61002(15) 0.0459(4) Uani d . 1 . .
H H4 0.1842 0.0607 0.5553 0.055 Uiso calc R 1 . .
C C5 0.2264(3) -0.05904(17) 0.62498(18) 0.0553(5) Uani d . 1 . .
H H5 0.2800 -0.0851 0.5797 0.066 Uiso calc R 1 . .
C C6 0.2050(3) -0.10727(17) 0.7058(2) 0.0584(6) Uani d . 1 . .
H H6 0.2464 -0.1649 0.7149 0.070 Uiso calc R 1 . .
C C7 0.1242(3) -0.07275(16) 0.77380(18) 0.0521(5) Uani d . 1 . .
H H7 0.1083 -0.1066 0.8277 0.063 Uiso calc R 1 . .
C C8 0.0676(2) 0.01387(14) 0.75889(14) 0.0393(4) Uani d . 1 . .
C C9 -0.0045(2) 0.23086(14) 0.63759(12) 0.0358(4) Uani d . 1 . .
C C10 -0.0871(2) 0.31007(14) 0.67537(13) 0.0375(4) Uani d . 1 . .
C C11 -0.2680(2) 0.28477(15) 0.64117(15) 0.0449(4) Uani d . 1 . .
C C12 -0.4998(3) 0.3423(2) 0.6565(3) 0.0824(9) Uani d . 1 . .
H H12A -0.5422 0.3143 0.5851 0.099 Uiso calc R 1 . .
H H12B -0.5456 0.2953 0.6965 0.099 Uiso calc R 1 . .
C C13 -0.5392(4) 0.4401(3) 0.6780(4) 0.1182(14) Uani d . 1 . .
H H13A -0.4924 0.4688 0.7480 0.177 Uiso calc R 1 . .
H H13B -0.6524 0.4317 0.6651 0.177 Uiso calc R 1 . .
H H13C -0.4989 0.4848 0.6352 0.177 Uiso calc R 1 . .
C C14 0.0563(2) 0.25214(15) 0.54688(13) 0.0406(4) Uani d . 1 . .
C C15 0.0267(3) 0.3480(2) 0.41055(17) 0.0647(6) Uani d . 1 . .
H H15A 0.0326 0.2891 0.3651 0.078 Uiso calc R 1 . .
H H15B 0.1287 0.3955 0.4280 0.078 Uiso calc R 1 . .
C C16 -0.1013(5) 0.3972(3) 0.3625(3) 0.1078(12) Uani d . 1 . .
H H16A -0.2008 0.3487 0.3445 0.162 Uiso calc R 1 . .
H H16B -0.0779 0.4208 0.3024 0.162 Uiso calc R 1 . .
H H16C -0.1077 0.4539 0.4095 0.162 Uiso calc R 1 . .
C C17 0.1535(2) 0.36702(14) 0.12817(13) 0.0400(4) Uani d . 1 . .
C C18 0.2254(2) 0.34775(13) 0.03846(12) 0.0347(4) Uani d . 1 . .
C C19 0.2462(2) 0.44351(13) -0.00188(12) 0.0367(4) Uani d . 1 . .
C C20 0.3048(3) 0.47612(15) -0.08198(15) 0.0464(4) Uani d . 1 . .
H H20 0.3385 0.4314 -0.1254 0.056 Uiso calc R 1 . .
C C21 0.3125(3) 0.57598(16) -0.09617(16) 0.0538(5) Uani d . 1 . .
H H21 0.3528 0.5989 -0.1492 0.065 Uiso calc R 1 . .
C C22 0.2612(3) 0.64208(15) -0.03279(17) 0.0551(5) Uani d . 1 . .
H H22 0.2664 0.7089 -0.0445 0.066 Uiso calc R 1 . .
C C23 0.2026(3) 0.61209(15) 0.04728(16) 0.0518(5) Uani d . 1 . .
H H23 0.1682 0.6572 0.0900 0.062 Uiso calc R 1 . .
C C24 0.1967(2) 0.51261(14) 0.06180(13) 0.0397(4) Uani d . 1 . .
C C25 0.2607(2) 0.25640(13) 0.01784(12) 0.0340(4) Uani d . 1 . .
C C26 0.2336(2) 0.17683(13) 0.08415(12) 0.0354(4) Uani d . 1 . .
C C27 0.3438(2) 0.19955(14) 0.19117(13) 0.0389(4) Uani d . 1 . .
C C28 0.3865(3) 0.15228(16) 0.35426(13) 0.0483(5) Uani d . 1 . .
H H28A 0.3549 0.2050 0.3947 0.058 Uiso calc R 1 . .
H H28B 0.4988 0.1736 0.3574 0.058 Uiso calc R 1 . .
C C29 0.3561(3) 0.05597(18) 0.39389(15) 0.0580(6) Uani d . 1 . .
H H29A 0.2444 0.0343 0.3885 0.087 Uiso calc R 1 . .
H H29B 0.4123 0.0656 0.4639 0.087 Uiso calc R 1 . .
H H29C 0.3919 0.0050 0.3552 0.087 Uiso calc R 1 . .
C C30 0.3304(2) 0.22821(13) -0.06912(12) 0.0350(4) Uani d . 1 . .
C C31 0.4944(2) 0.12998(16) -0.12933(15) 0.0455(4) Uani d . 1 . .
H H31A 0.5632 0.1894 -0.1420 0.055 Uiso calc R 1 . .
H H31B 0.4154 0.1003 -0.1918 0.055 Uiso calc R 1 . .
C C32 0.5884(3) 0.0553(2) -0.0959(2) 0.0707(7) Uani d . 1 . .
H H32A 0.6597 0.0830 -0.0310 0.106 Uiso calc R 1 . .
H H32B 0.6483 0.0402 -0.1447 0.106 Uiso calc R 1 . .
H H32C 0.5185 -0.0061 -0.0902 0.106 Uiso calc R 1 . .
N N1 -0.01684(19) 0.06241(12) 0.81703(12) 0.0428(4) Uani d . 1 . .
H H1 -0.0411 0.0429 0.8707 0.051 Uiso calc R 1 . .
N N2 0.1433(2) 0.46565(12) 0.13772(12) 0.0455(4) Uani d . 1 . .
H H2 0.1083 0.4957 0.1846 0.055 Uiso calc R 1 . .
O O1 -0.13388(18) 0.20008(11) 0.80943(11) 0.0527(4) Uani d . 1 . .
O O2 -0.01530(17) 0.39110(10) 0.72271(11) 0.0502(3) Uani d . 1 . .
O O3 -0.34030(19) 0.21042(13) 0.58261(14) 0.0718(5) Uani d . 1 . .
O O4 -0.32745(17) 0.35627(12) 0.68209(12) 0.0605(4) Uani d . 1 . .
O O5 0.15638(19) 0.21704(14) 0.51818(12) 0.0631(4) Uani d . 1 . .
O O6 -0.0174(2) 0.31791(12) 0.50174(11) 0.0555(4) Uani d . 1 . .
O O7 0.1126(2) 0.30431(12) 0.18008(11) 0.0563(4) Uani d . 1 . .
O O8 0.14135(17) 0.09712(10) 0.05381(10) 0.0483(3) Uani d . 1 . .
O O9 0.4607(2) 0.26501(14) 0.21396(12) 0.0705(5) Uani d . 1 . .
O O10 0.29497(15) 0.13619(10) 0.24918(9) 0.0413(3) Uani d . 1 . .
O O11 0.41725(16) 0.15912(10) -0.04989(9) 0.0423(3) Uani d . 1 . .
O O12 0.30961(18) 0.26196(11) -0.14685(9) 0.0496(4) Uani 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'
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 C1 N1 . . 127.09(17) ?
O1 C1 C2 . . 125.97(17) ?
N1 C1 C2 . . 106.93(15) ?
C9 C2 C3 . . 136.93(16) ?
C9 C2 C1 . . 117.74(16) ?
C3 C2 C1 . . 105.33(14) ?
C4 C3 C8 . . 119.03(17) ?
C4 C3 C2 . . 134.46(17) ?
C8 C3 C2 . . 106.51(15) ?
C5 C4 C3 . . 118.80(19) ?
C5 C4 H4 . . 120.6 ?
C3 C4 H4 . . 120.6 ?
C6 C5 C4 . . 120.8(2) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 C7 . . 121.8(2) ?
C5 C6 H6 . . 119.1 ?
C7 C6 H6 . . 119.1 ?
C6 C7 C8 . . 117.3(2) ?
C6 C7 H7 . . 121.3 ?
C8 C7 H7 . . 121.3 ?
C7 C8 N1 . . 127.58(18) ?
C7 C8 C3 . . 122.25(18) ?
N1 C8 C3 . . 110.17(15) ?
C2 C9 C14 . . 125.62(17) ?
C2 C9 C10 . . 120.51(15) ?
C14 C9 C10 . . 113.80(15) ?
O2 C10 C9 . . 122.08(16) ?
O2 C10 C11 . . 121.74(17) ?
C9 C10 C11 . . 115.94(15) ?
O3 C11 O4 . . 126.54(19) ?
O3 C11 C10 . . 122.63(18) ?
O4 C11 C10 . . 110.80(16) ?
C13 C12 O4 . . 108.4(3) ?
C13 C12 H12A . . 110.0 ?
O4 C12 H12A . . 110.0 ?
C13 C12 H12B . . 110.0 ?
O4 C12 H12B . . 110.0 ?
H12A C12 H12B . . 108.4 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O5 C14 O6 . . 124.35(18) ?
O5 C14 C9 . . 126.15(18) ?
O6 C14 C9 . . 109.50(16) ?
O6 C15 C16 . . 105.1(2) ?
O6 C15 H15A . . 110.7 ?
C16 C15 H15A . . 110.7 ?
O6 C15 H15B . . 110.7 ?
C16 C15 H15B . . 110.7 ?
H15A C15 H15B . . 108.8 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O7 C17 N2 . . 127.76(17) ?
O7 C17 C18 . . 125.78(17) ?
N2 C17 C18 . . 106.46(15) ?
C25 C18 C19 . . 136.02(16) ?
C25 C18 C17 . . 118.30(15) ?
C19 C18 C17 . . 105.58(15) ?
C20 C19 C24 . . 119.05(17) ?
C20 C19 C18 . . 134.57(17) ?
C24 C19 C18 . . 106.35(15) ?
C21 C20 C19 . . 118.9(2) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C22 C21 C20 . . 120.8(2) ?
C22 C21 H21 . . 119.6 ?
C20 C21 H21 . . 119.6 ?
C23 C22 C21 . . 121.74(19) ?
C23 C22 H22 . . 119.1 ?
C21 C22 H22 . . 119.1 ?
C22 C23 C24 . . 117.3(2) ?
C22 C23 H23 . . 121.4 ?
C24 C23 H23 . . 121.4 ?
C23 C24 N2 . . 127.40(18) ?
C23 C24 C19 . . 122.28(18) ?
N2 C24 C19 . . 110.32(16) ?
C18 C25 C30 . . 123.16(15) ?
C18 C25 C26 . . 120.70(15) ?
C30 C25 C26 . . 116.13(15) ?
O8 C26 C25 . . 122.65(15) ?
O8 C26 C27 . . 121.44(15) ?
C25 C26 C27 . . 115.65(14) ?
O9 C27 O10 . . 126.28(17) ?
O9 C27 C26 . . 122.21(16) ?
O10 C27 C26 . . 111.46(15) ?
O10 C28 C29 . . 108.15(16) ?
O10 C28 H28A . . 110.1 ?
C29 C28 H28A . . 110.1 ?
O10 C28 H28B . . 110.1 ?
C29 C28 H28B . . 110.1 ?
H28A C28 H28B . . 108.4 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O12 C30 O11 . . 123.95(16) ?
O12 C30 C25 . . 124.67(17) ?
O11 C30 C25 . . 111.38(14) ?
O11 C31 C32 . . 108.50(17) ?
O11 C31 H31A . . 110.0 ?
C32 C31 H31A . . 110.0 ?
O11 C31 H31B . . 110.0 ?
C32 C31 H31B . . 110.0 ?
H31A C31 H31B . . 108.4 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C1 N1 C8 . . 111.02(15) ?
C1 N1 H1 . . 124.5 ?
C8 N1 H1 . . 124.5 ?
C17 N2 C24 . . 111.23(15) ?
C17 N2 H2 . . 124.4 ?
C24 N2 H2 . . 124.4 ?
C11 O4 C12 . . 117.01(18) ?
C14 O6 C15 . . 117.48(17) ?
C27 O10 C28 . . 116.77(14) ?
C30 O11 C31 . . 115.03(14) ?
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
C1 O1 . 1.217(2) ?
C1 N1 . 1.344(2) ?
C1 C2 . 1.505(2) ?
C2 C9 . 1.342(2) ?
C2 C3 . 1.455(2) ?
C3 C4 . 1.386(3) ?
C3 C8 . 1.398(3) ?
C4 C5 . 1.384(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.372(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.376(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.376(3) ?
C7 H7 . 0.9300 ?
C8 N1 . 1.389(2) ?
C9 C14 . 1.485(2) ?
C9 C10 . 1.506(3) ?
C10 O2 . 1.196(2) ?
C10 C11 . 1.526(3) ?
C11 O3 . 1.192(2) ?
C11 O4 . 1.309(2) ?
C12 C13 . 1.443(4) ?
C12 O4 . 1.458(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 O5 . 1.191(2) ?
C14 O6 . 1.328(2) ?
C15 O6 . 1.457(2) ?
C15 C16 . 1.487(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 O7 . 1.217(2) ?
C17 N2 . 1.348(2) ?
C17 C18 . 1.511(2) ?
C18 C25 . 1.344(2) ?
C18 C19 . 1.460(2) ?
C19 C20 . 1.385(3) ?
C19 C24 . 1.396(3) ?
C20 C21 . 1.379(3) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.375(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.373(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.376(3) ?
C23 H23 . 0.9300 ?
C24 N2 . 1.394(2) ?
C25 C30 . 1.490(2) ?
C25 C26 . 1.500(2) ?
C26 O8 . 1.196(2) ?
C26 C27 . 1.535(2) ?
C27 O9 . 1.187(2) ?
C27 O10 . 1.307(2) ?
C28 O10 . 1.458(2) ?
C28 C29 . 1.468(3) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 O12 . 1.193(2) ?
C30 O11 . 1.330(2) ?
C31 O11 . 1.452(2) ?
C31 C32 . 1.475(3) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
N1 H1 . 0.8600 ?
N2 H2 . 0.8600 ?
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
C4 H4 O5 1 0.93 2.28 2.984(3) 133 y
C20 H20 O12 1 0.93 2.24 2.944(3) 132 y
N1 H1 O8 2_556 0.86 2.38 3.126(2) 146 y
N2 H2 O2 2_566 0.86 2.25 3.088(2) 163 y
C21 H21 O9 2_665 0.93 2.60 3.431(3) 149 y
C23 H23 O1 2_566 0.93 2.34 3.254(3) 166 y
C29 H29A Cg1 2_556 0.96 2.75 3.530(3) 139 y
C31 H31B Cg2 1_554 0.97 2.69 3.597(2) 156 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 C1 C2 C9 . . . . 2.7(3) ?
N1 C1 C2 C9 . . . . -177.88(15) ?
O1 C1 C2 C3 . . . . -177.12(18) ?
N1 C1 C2 C3 . . . . 2.26(19) ?
C9 C2 C3 C4 . . . . -2.0(4) ?
C1 C2 C3 C4 . . . . 177.81(19) ?
C9 C2 C3 C8 . . . . 178.5(2) ?
C1 C2 C3 C8 . . . . -1.66(18) ?
C8 C3 C4 C5 . . . . -0.6(3) ?
C2 C3 C4 C5 . . . . 179.95(19) ?
C3 C4 C5 C6 . . . . -0.2(3) ?
C4 C5 C6 C7 . . . . 1.2(3) ?
C5 C6 C7 C8 . . . . -1.3(3) ?
C6 C7 C8 N1 . . . . 179.91(19) ?
C6 C7 C8 C3 . . . . 0.4(3) ?
C4 C3 C8 C7 . . . . 0.6(3) ?
C2 C3 C8 C7 . . . . -179.88(17) ?
C4 C3 C8 N1 . . . . -179.04(16) ?
C2 C3 C8 N1 . . . . 0.53(19) ?
C3 C2 C9 C14 . . . . -0.4(3) ?
C1 C2 C9 C14 . . . . 179.78(15) ?
C3 C2 C9 C10 . . . . -177.37(18) ?
C1 C2 C9 C10 . . . . 2.8(2) ?
C2 C9 C10 O2 . . . . 100.8(2) ?
C14 C9 C10 O2 . . . . -76.5(2) ?
C2 C9 C10 C11 . . . . -84.7(2) ?
C14 C9 C10 C11 . . . . 97.97(18) ?
O2 C10 C11 O3 . . . . 169.5(2) ?
C9 C10 C11 O3 . . . . -5.0(3) ?
O2 C10 C11 O4 . . . . -8.5(3) ?
C9 C10 C11 O4 . . . . 177.00(16) ?
C2 C9 C14 O5 . . . . -16.8(3) ?
C10 C9 C14 O5 . . . . 160.4(2) ?
C2 C9 C14 O6 . . . . 163.70(17) ?
C10 C9 C14 O6 . . . . -19.2(2) ?
O7 C17 C18 C25 . . . . -5.9(3) ?
N2 C17 C18 C25 . . . . 174.52(16) ?
O7 C17 C18 C19 . . . . 177.09(19) ?
N2 C17 C18 C19 . . . . -2.45(19) ?
C25 C18 C19 C20 . . . . 3.9(4) ?
C17 C18 C19 C20 . . . . -179.9(2) ?
C25 C18 C19 C24 . . . . -173.9(2) ?
C17 C18 C19 C24 . . . . 2.22(18) ?
C24 C19 C20 C21 . . . . 0.1(3) ?
C18 C19 C20 C21 . . . . -177.6(2) ?
C19 C20 C21 C22 . . . . -0.7(3) ?
C20 C21 C22 C23 . . . . 0.8(3) ?
C21 C22 C23 C24 . . . . -0.1(3) ?
C22 C23 C24 N2 . . . . 179.56(19) ?
C22 C23 C24 C19 . . . . -0.6(3) ?
C20 C19 C24 C23 . . . . 0.6(3) ?
C18 C19 C24 C23 . . . . 178.86(18) ?
C20 C19 C24 N2 . . . . -179.51(16) ?
C18 C19 C24 N2 . . . . -1.27(19) ?
C19 C18 C25 C30 . . . . -4.9(3) ?
C17 C18 C25 C30 . . . . 179.33(15) ?
C19 C18 C25 C26 . . . . 174.04(18) ?
C17 C18 C25 C26 . . . . -1.7(2) ?
C18 C25 C26 O8 . . . . 116.3(2) ?
C30 C25 C26 O8 . . . . -64.7(2) ?
C18 C25 C26 C27 . . . . -69.4(2) ?
C30 C25 C26 C27 . . . . 109.57(17) ?
O8 C26 C27 O9 . . . . 160.7(2) ?
C25 C26 C27 O9 . . . . -13.6(3) ?
O8 C26 C27 O10 . . . . -16.8(2) ?
C25 C26 C27 O10 . . . . 168.85(15) ?
C18 C25 C30 O12 . . . . -28.9(3) ?
C26 C25 C30 O12 . . . . 152.14(18) ?
C18 C25 C30 O11 . . . . 152.05(16) ?
C26 C25 C30 O11 . . . . -26.9(2) ?
O1 C1 N1 C8 . . . . 177.35(19) ?
C2 C1 N1 C8 . . . . -2.0(2) ?
C7 C8 N1 C1 . . . . -178.57(19) ?
C3 C8 N1 C1 . . . . 1.0(2) ?
O7 C17 N2 C24 . . . . -177.8(2) ?
C18 C17 N2 C24 . . . . 1.8(2) ?
C23 C24 N2 C17 . . . . 179.5(2) ?
C19 C24 N2 C17 . . . . -0.4(2) ?
O3 C11 O4 C12 . . . . 2.3(4) ?
C10 C11 O4 C12 . . . . -179.8(2) ?
C13 C12 O4 C11 . . . . -160.4(3) ?
O5 C14 O6 C15 . . . . 0.6(3) ?
C9 C14 O6 C15 . . . . -179.88(17) ?
C16 C15 O6 C14 . . . . 165.1(2) ?
O9 C27 O10 C28 . . . . 4.9(3) ?
C26 C27 O10 C28 . . . . -177.72(15) ?
C29 C28 O10 C27 . . . . -157.96(18) ?
O12 C30 O11 C31 . . . . 3.1(3) ?
C25 C30 O11 C31 . . . . -177.85(14) ?
C32 C31 O11 C30 . . . . 178.71(18) ?
