#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/90/2009032.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_2009032
loop_
_publ_author_name
R.Sankaranarayanan
'S.Shanmuga Sundara Raj'
D.Velmurugan
'Hoong-Kun Fun'
V.Raghukumar
V.T.Ramakrishnan
_publ_section_title
5-Amino-4-(4-methoxyphenyl)-2-phenyl-7-(pyrrolidin-1-yl)-1,6-naphthyridine-8-carbonitrile
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1670
_journal_page_last               1672
_journal_paper_doi               10.1107/S0108270199007829
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C26 H23 N5 O'
_chemical_formula_weight         421.49
_chemical_name_systematic
;
5-amino-4-(4-methoxyphenyl)-2-phenyl-7-(pyrrolidin-1-yl)-1,6-naphthyridine
-8-carbonitrile
;
_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           SHELXL-97
_cell_angle_alpha                100.0470(10)
_cell_angle_beta                 95.8040(10)
_cell_angle_gamma                90.3180(10)
_cell_formula_units_Z            4
_cell_length_a                   9.68080(10)
_cell_length_b                   11.4468(2)
_cell_length_c                   19.85570(10)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.75
_cell_volume                     2154.84(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material
;
SHELXTL and PARST (Nardelli, 1995)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13995
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0622
_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)+(0.0549P)²+0.6740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                6085
_reflns_number_total             9533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            na1423.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_original_sg_symbol_H-M      P-1
_cod_database_code               2009032
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
N1A .53265(19) .63080(15) .42692(9) .0386(4) Uani d . 1 . . N
C2A .4072(2) .60316(18) .44189(11) .0367(5) Uani d . 1 . . C
C3A .3514(2) .48748(19) .42315(11) .0409(5) Uani d . 1 . . C
H3AA .2631 .4712 .4342 .049 Uiso calc R 1 . . H
C4A .4253(2) .39687(18) .38846(11) .0369(5) Uani d . 1 . . C
C5A .6637(2) .34091(18) .34834(11) .0395(5) Uani d . 1 . . C
N6A .78431(19) .37349(16) .33115(10) .0431(4) Uani d . 1 . . N
C7A .8199(2) .49061(19) .34011(11) .0391(5) Uani d . 1 . . C
C8A .7408(2) .57784(19) .37644(12) .0397(5) Uani d . 1 . . C
C9A .6087(2) .54346(18) .39398(11) .0363(5) Uani d . 1 . . C
C10A .5626(2) .42409(18) .37572(11) .0366(5) Uani d . 1 . . C
N11A .6407(2) .22192(16) .33947(11) .0521(5) Uani d . 1 . . N
H11A .7027 .1741 .3237 .062 Uiso calc R 1 . . H
H11B .5642 .1943 .3496 .062 Uiso calc R 1 . . H
C12A .7843(2) .6991(2) .39812(13) .0460(6) Uani d . 1 . . C
N13A .8164(2) .7968(2) .41740(14) .0661(7) Uani d . 1 . . N
N14A .9379(2) .51379(17) .31316(11) .0468(5) Uani d . 1 . . N
C15A 1.0219(3) .4180(2) .27946(14) .0534(6) Uani d . 1 . . C
H15A .9656 .3646 .2437 .064 Uiso calc R 1 . . H
H15B 1.0654 .3728 .3125 .064 Uiso calc R 1 . . H
C16A 1.1300(3) .4844(3) .24926(15) .0606(7) Uani d . 1 . . C
H16A 1.2109 .5060 .2822 .073 Uiso calc R 1 . . H
H16B 1.1588 .4369 .2079 .073 Uiso calc R 1 . . H
C17A 1.0550(3) .5931(3) .23338(15) .0618(7) Uani d . 1 . . C
H17A .9938 .5746 .1909 .074 Uiso calc R 1 . . H
H17B 1.1201 .6558 .2297 .074 Uiso calc R 1 . . H
C18A .9724(3) .6285(2) .29496(14) .0526(6) Uani d . 1 . . C
H18A 1.0281 .6784 .3326 .063 Uiso calc R 1 . . H
H18B .8892 .6700 .2826 .063 Uiso calc R 1 . . H
C19A .3251(2) .70335(19) .47436(11) .0406(5) Uani d . 1 . . C
C20A .3815(3) .8183(2) .48766(12) .0480(6) Uani d . 1 . . C
H20A .4731 .8306 .4798 .058 Uiso calc R 1 . . H
C21A .3036(3) .9144(2) .51242(13) .0567(7) Uani d . 1 . . C
H21A .3424 .9907 .5200 .068 Uiso calc R 1 . . H
C22A .1692(3) .8976(3) .52587(14) .0654(8) Uani d . 1 . . C
H22A .1166 .9623 .5420 .078 Uiso calc R 1 . . H
C23A .1131(3) .7845(3) .51526(17) .0742(9) Uani d . 1 . . C
H23A .0229 .7727 .5254 .089 Uiso calc R 1 . . H
C24A .1899(3) .6875(2) .48947(15) .0615(7) Uani d . 1 . . C
H24A .1505 .6115 .4823 .074 Uiso calc R 1 . . H
C25A .3488(2) .28285(19) .36055(11) .0384(5) Uani d . 1 . . C
C26A .2800(2) .2217(2) .40239(12) .0433(5) Uani d . 1 . . C
H26A .2920 .2466 .4498 .052 Uiso calc R 1 . . H
C27A .1938(2) .1241(2) .37462(13) .0463(6) Uani d . 1 . . C
H27A .1501 .0829 .4033 .056 Uiso calc R 1 . . H
C28A .1733(2) .08867(19) .30392(13) .0439(5) Uani d . 1 . . C
C29A .2429(3) .1482(2) .26162(12) .0469(6) Uani d . 1 . . C
H29A .2303 .1235 .2142 .056 Uiso calc R 1 . . H
C30A .3302(2) .24324(19) .28930(12) .0434(5) Uani d . 1 . . C
H30A .3773 .2816 .2605 .052 Uiso calc R 1 . . H
O31A .08819(19) -.00411(15) .27040(10) .0605(5) Uani d . 1 . . O
C32A .0017(3) -.0587(3) .31025(18) .0813(10) Uani d . 1 . . C
H32A -.0523 -.1219 .2810 .122 Uiso calc R 1 . . H
H32B -.0592 -.0009 .3316 .122 Uiso calc R 1 . . H
H32C .0583 -.0902 .3451 .122 Uiso calc R 1 . . H
N1B .64357(19) .44952(16) .05103(10) .0405(4) Uani d . 1 . . N
C2B .6878(2) .4204(2) -.01062(11) .0395(5) Uani d . 1 . . C
C3B .7610(2) .5015(2) -.04031(12) .0428(5) Uani d . 1 . . C
H3BA .7828 .4803 -.0853 .051 Uiso calc R 1 . . H
C4B .8008(2) .6120(2) -.00334(12) .0399(5) Uani d . 1 . . C
C5B .8013(2) .7481(2) .11500(12) .0425(5) Uani d . 1 . . C
N6B .7371(2) .78003(17) .17107(10) .0447(5) Uani d . 1 . . N
C7B .6392(2) .7071(2) .18735(11) .0403(5) Uani d . 1 . . C
C8B .6187(2) .5900(2) .15132(11) .0411(5) Uani d . 1 . . C
C9B .6748(2) .55964(19) .08738(11) .0375(5) Uani d . 1 . . C
C10B .7616(2) .64258(19) .06452(11) .0379(5) Uani d . 1 . . C
N11B .9099(2) .81845(19) .10906(12) .0594(6) Uani d . 1 . . N
H11C .9331 .8791 .1404 .071 Uiso calc R 1 . . H
H11D .9560 .8027 .0739 .071 Uiso calc R 1 . . H
C12B .5482(3) .4975(2) .17517(13) .0532(6) Uani d . 1 . . C
N13B .4959(3) .4202(2) .19378(14) .0871(9) Uani d . 1 . . N
N14B .5698(2) .75498(18) .24073(10) .0468(5) Uani d . 1 . . N
C15B .5943(3) .8782(2) .27611(13) .0541(6) Uani d . 1 . . C
H15C .5719 .9336 .2450 .065 Uiso calc R 1 . . H
H15D .6901 .8917 .2958 .065 Uiso calc R 1 . . H
C16B .4965(3) .8901(3) .33170(14) .0629(7) Uani d . 1 . . C
H16C .5413 .8671 .3732 .075 Uiso calc R 1 . . H
H16D .4657 .9710 .3426 .075 Uiso calc R 1 . . H
C17B .3759(3) .8068(3) .30127(13) .0575(7) Uani d . 1 . . C
H17C .3105 .8442 .2719 .069 Uiso calc R 1 . . H
H17D .3279 .7819 .3371 .069 Uiso calc R 1 . . H
C18B .4441(2) .7022(2) .25983(12) .0489(6) Uani d . 1 . . C
H18C .4674 .6416 .2874 .059 Uiso calc R 1 . . H
H18D .3835 .6673 .2193 .059 Uiso calc R 1 . . H
C19B .6570(2) .2959(2) -.04584(11) .0414(5) Uani d . 1 . . C
C20B .5519(3) .2300(2) -.02590(13) .0498(6) Uani d . 1 . . C
H20B .4996 .2649 .0087 .060 Uiso calc R 1 . . H
C21B .5246(3) .1137(2) -.05683(15) .0605(7) Uani d . 1 . . C
H21B .4535 .0710 -.0433 .073 Uiso calc R 1 . . H
C22B .6022(3) .0599(2) -.10788(15) .0602(7) Uani d . 1 . . C
H22B .5834 -.0185 -.1288 .072 Uiso calc R 1 . . H
C23B .7080(3) .1238(2) -.12754(14) .0570(7) Uani d . 1 . . C
H23B .7618 .0879 -.1612 .068 Uiso calc R 1 . . H
C24B .7339(3) .2408(2) -.09721(12) .0491(6) Uani d . 1 . . C
H24B .8042 .2836 -.1114 .059 Uiso calc R 1 . . H
C25B .8831(2) .6913(2) -.03759(11) .0412(5) Uani d . 1 . . C
C26B 1.0050(2) .6510(2) -.06407(11) .0417(5) Uani d . 1 . . C
H26B 1.0334 .5748 -.0601 .050 Uiso calc R 1 . . H
C27B 1.0856(3) .7203(2) -.09616(12) .0466(6) Uani d . 1 . . C
H27B 1.1669 .6911 -.1133 .056 Uiso calc R 1 . . H
C28B 1.0438(3) .8336(2) -.10246(12) .0485(6) Uani d . 1 . . C
C29B .9217(3) .8752(2) -.07725(14) .0581(7) Uani d . 1 . . C
H29B .8930 .9511 -.0817 .070 Uiso calc R 1 . . H
C30B .8421(3) .8047(2) -.04560(14) .0555(7) Uani d . 1 . . C
H30B .7598 .8335 -.0294 .067 Uiso calc R 1 . . H
O31B 1.1158(2) .91008(17) -.13257(11) .0723(6) Uani d . 1 . . O
C32B 1.2400(4) .8707(3) -.1606(2) .0923(12) Uani d . 1 . . C
H32D 1.2794 .9328 -.1799 .138 Uiso calc R 1 . . H
H32E 1.2197 .8022 -.1958 .138 Uiso calc R 1 . . H
H32F 1.3050 .8502 -.1249 .138 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 0.0000 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
_geom_angle_publ_flag
C2A N1A C9A 118.6(2) y
N1A C2A C3A 121.5(2) ?
N1A C2A C19A 116.40(19) ?
C3A C2A C19A 121.91(19) ?
C4A C3A C2A 121.3(2) ?
C3A C4A C10A 117.53(19) ?
C3A C4A C25A 117.10(19) ?
C10A C4A C25A 124.98(19) ?
N6A C5A N11A 114.96(19) ?
N6A C5A C10A 123.50(19) ?
N11A C5A C10A 121.5(2) ?
C5A N6A C7A 119.81(18) ?
N14A C7A N6A 114.39(19) ?
N14A C7A C8A 124.1(2) ?
N6A C7A C8A 121.46(19) ?
C7A C8A C12A 124.3(2) ?
C7A C8A C9A 118.30(19) ?
C12A C8A C9A 117.36(19) ?
N1A C9A C10A 123.44(19) ?
N1A C9A C8A 116.80(19) ?
C10A C9A C8A 119.75(19) ?
C9A C10A C4A 117.37(19) ?
C9A C10A C5A 115.76(19) ?
C4A C10A C5A 126.8(2) ?
N13A C12A C8A 177.6(3) ?
C7A N14A C18A 124.1(2) y
C7A N14A C15A 121.8(2) y
C18A N14A C15A 111.5(2) y
N14A C15A C16A 103.3(2) ?
C17A C16A C15A 103.4(2) ?
C16A C17A C18A 103.2(2) ?
N14A C18A C17A 102.8(2) ?
C24A C19A C20A 117.9(2) ?
C24A C19A C2A 122.2(2) ?
C20A C19A C2A 119.8(2) ?
C21A C20A C19A 121.1(2) ?
C22A C21A C20A 120.3(3) ?
C21A C22A C23A 119.5(2) ?
C22A C23A C24A 120.6(3) ?
C19A C24A C23A 120.5(3) ?
C26A C25A C30A 118.4(2) ?
C26A C25A C4A 121.64(19) ?
C30A C25A C4A 119.4(2) ?
C25A C26A C27A 121.2(2) ?
C28A C27A C26A 119.4(2) ?
O31A C28A C27A 124.9(2) ?
O31A C28A C29A 115.3(2) ?
C27A C28A C29A 119.8(2) ?
C30A C29A C28A 120.5(2) ?
C29A C30A C25A 120.5(2) ?
C28A O31A C32A 117.6(2) y
C2B N1B C9B 118.6(2) y
N1B C2B C3B 122.1(2) ?
N1B C2B C19B 115.67(19) ?
C3B C2B C19B 122.2(2) ?
C4B C3B C2B 120.6(2) ?
C3B C4B C10B 118.0(2) ?
C3B C4B C25B 117.4(2) ?
C10B C4B C25B 124.5(2) ?
N6B C5B N11B 115.3(2) ?
N6B C5B C10B 122.8(2) ?
N11B C5B C10B 121.8(2) ?
C5B N6B C7B 120.4(2) ?
N14B C7B N6B 114.8(2) ?
N14B C7B C8B 124.5(2) ?
N6B C7B C8B 120.72(19) ?
C7B C8B C9B 118.2(2) ?
C7B C8B C12B 124.8(2) ?
C9B C8B C12B 117.0(2) ?
N1B C9B C8B 116.91(19) ?
N1B C9B C10B 122.89(19) ?
C8B C9B C10B 120.2(2) ?
C4B C10B C9B 117.1(2) ?
C4B C10B C5B 128.0(2) ?
C9B C10B C5B 114.84(19) ?
N13B C12B C8B 177.2(3) ?
C7B N14B C18B 124.5(2) y
C7B N14B C15B 122.3(2) y
C18B N14B C15B 112.0(2) y
N14B C15B C16B 103.0(2) ?
C17B C16B C15B 104.6(2) ?
C16B C17B C18B 103.7(2) ?
N14B C18B C17B 103.7(2) ?
C24B C19B C20B 118.1(2) ?
C24B C19B C2B 121.7(2) ?
C20B C19B C2B 120.1(2) ?
C21B C20B C19B 120.8(2) ?
C20B C21B C22B 120.5(3) ?
C23B C22B C21B 119.4(2) ?
C24B C23B C22B 120.0(2) ?
C23B C24B C19B 121.2(2) ?
C26B C25B C30B 117.5(2) ?
C26B C25B C4B 119.59(19) ?
C30B C25B C4B 122.9(2) ?
C27B C26B C25B 122.2(2) ?
C28B C27B C26B 119.2(2) ?
O31B C28B C27B 124.2(2) ?
O31B C28B C29B 116.2(2) ?
C27B C28B C29B 119.6(2) ?
C30B C29B C28B 120.5(2) ?
C29B C30B C25B 121.0(2) ?
C28B O31B C32B 118.3(2) y
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
N1A C2A . 1.328(3) y
N1A C9A . 1.359(3) y
C2A C3A . 1.401(3) ?
C2A C19A . 1.490(3) ?
C3A C4A . 1.385(3) y
C4A C10A . 1.421(3) ?
C4A C25A . 1.488(3) ?
C5A N6A . 1.319(3) y
C5A N11A . 1.357(3) y
C5A C10A . 1.449(3) ?
N6A C7A . 1.359(3) y
C7A N14A . 1.354(3) y
C7A C8A . 1.404(3) ?
C8A C12A . 1.428(3) ?
C8A C9A . 1.429(3) ?
C9A C10A . 1.409(3) ?
C12A N13A . 1.147(3) ?
N14A C18A . 1.466(3) y
N14A C15A . 1.475(3) y
C15A C16A . 1.519(3) ?
C16A C17A . 1.508(4) ?
C17A C18A . 1.525(3) ?
C19A C24A . 1.390(3) ?
C19A C20A . 1.393(3) ?
C20A C21A . 1.385(3) ?
C21A C22A . 1.373(4) ?
C22A C23A . 1.375(4) ?
C23A C24A . 1.391(3) ?
C25A C26A . 1.390(3) ?
C25A C30A . 1.401(3) ?
C26A C27A . 1.390(3) ?
C27A C28A . 1.385(3) ?
C28A O31A . 1.372(3) ?
C28A C29A . 1.390(3) ?
C29A C30A . 1.373(3) ?
O31A C32A . 1.421(3) ?
N1B C2B . 1.326(3) y
N1B C9B . 1.355(3) y
C2B C3B . 1.407(3) ?
C2B C19B . 1.488(3) ?
C3B C4B . 1.379(3) y
C4B C10B . 1.422(3) ?
C4B C25B . 1.497(3) ?
C5B N6B . 1.327(3) y
C5B N11B . 1.348(3) y
C5B C10B . 1.451(3) ?
N6B C7B . 1.359(3) y
C7B N14B . 1.349(3) y
C7B C8B . 1.408(3) ?
C8B C9B . 1.420(3) ?
C8B C12B . 1.429(3) ?
C9B C10B . 1.425(3) ?
C12B N13B . 1.150(3) ?
N14B C18B . 1.468(3) y
N14B C15B . 1.469(3) y
C15B C16B . 1.515(3) ?
C16B C17B . 1.509(4) ?
C17B C18B . 1.524(3) ?
C19B C24B . 1.388(3) ?
C19B C20B . 1.392(3) ?
C20B C21B . 1.377(4) ?
C21B C22B . 1.383(4) ?
C22B C23B . 1.381(4) ?
C23B C24B . 1.381(3) ?
C25B C26B . 1.388(3) ?
C25B C30B . 1.390(3) ?
C26B C27B . 1.384(3) ?
C27B C28B . 1.383(3) ?
C28B O31B . 1.367(3) ?
C28B C29B . 1.385(4) ?
C29B C30B . 1.381(3) ?
O31B C32B . 1.419(4) ?
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
C30A H30A N13B 1_555 0.93 2.57 3.492(3) 170 yes
N11B H11C O31B 2_775 0.86 2.49 3.076(3) 126 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8845224
