# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

# CIF-file generated for xxx                    R = 0.06
 
#==============================================================================
data_global
#==============================================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 'Jun 13 11:55:54 2019'
_audit_creation_method               'PLATON <TABLE ACC> option'
_audit_update_record
;
;
 
#===============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name           # Name of author for correspondence
;
;
_publ_contact_author_address        # address of author for correspondence
;
;
 
_publ_contact_author_email           tejender.thakur@cdri.res.in
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_requested_journal              '?'
# Publication choise FI, CI or EI for Inorganic
#                    FM, CM or EM for Metal-organic
#                    FO, CO or EO for Organic
_publ_requested_category             FO
_publ_requested_coeditor_name        ?
 
_publ_contact_letter                # Include date of submission
;
Date of submission ?
 

;



#===============================================================================
 
# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)
 
_journal_date_recd_electronic        ?
 
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
 
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
 
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
;
;
 
_journal_techeditor_code             ?
_journal_techeditor_notes
;
;
 
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
 
 
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
 
#===============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
 
 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address

'Kant, Ruchir'
 Molecular and Structural Biology Division
 CSIR-Central Drug Research Institute
 Lucknow 226 021
 India


;
 'Thakur, Tejender S.'
 Molecular and Structural Biology Division
 CSIR-Central Drug Research Institute
 Lucknow 226 021
 India
;



#===============================================================================
 
  # start Validation Reply Form
_vrf_PLAT029_xxx
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.936 Note  
RESPONSE: In this data the reported 'number of refelections'  is less than 
the calculated 'number of refelections'  for which the data 
completeness is 0.936. 
;
# end Validation Reply Form


#===============================================================================
 
data_xxx
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C27 H19 N3 O2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural         ?
_chemical_formula_sum
'C27 H19 N3 O2'
_chemical_formula_iupac              ?
_chemical_formula_weight                417.45
_chemical_compound_source           'see text'
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 O   O    0.0106    0.0060
 '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'
 H   H    0.0000    0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 C   C    0.0033    0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
#===============================================================================
 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting                 Monoclinic
_symmetry_space_group_name_Hall      '-P 2yn'
_symmetry_space_group_name_H-M       'P 21/n'
_symmetry_Int_Tables_number                 14
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 1/2-x,1/2+y,1/2-z
   3 -x,-y,-z
   4 1/2+x,1/2-y,1/2+z
 
_cell_length_a                           10.329(3)
_cell_length_b                           19.409(5)
_cell_length_c                           10.902(3)
_cell_angle_alpha                               90
_cell_angle_beta                         98.698(5)
_cell_angle_gamma                               90
_cell_volume                            2160.5(10)
_cell_formula_units_Z                    4
_cell_measurement_temperature          293
_cell_measurement_reflns_used        2496
_cell_measurement_theta_min          4.3
_cell_measurement_theta_max          25.4
_cell_special_details
;
;
 
_exptl_crystal_description          'Block'
_exptl_crystal_colour               'Colorless'
 
_exptl_crystal_size_max                  0.490
_exptl_crystal_size_mid                  0.190
_exptl_crystal_size_min                  0.150
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.283
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                       872
_exptl_absorpt_coefficient_mu            0.083
_exptl_absorpt_correction_type      'Multi-scan'
_exptl_absorpt_process_details     'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min          0.961
_exptl_absorpt_correction_T_max          0.988
 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature             293(2)
_diffrn_source_power                    0.0
_diffrn_source_voltage                  50.0
_diffrn_source_current                  0.6
_diffrn_radiation_wavelength            0.71075
_diffrn_radiation_type                  'Mo K\a'
_diffrn_source                          'MicroMax003_Mo'
_diffrn_radiation_monochromator         'Confocal'
_diffrn_measurement_specimen_support    'Fiber'
_diffrn_detector                        'CCD'
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean        28.5714
_diffrn_measurement_method              'profile data from ω-scans'

_diffrn_reflns_number             13313 
_diffrn_reflns_av_R_equivalents   0.1072 
_diffrn_reflns_av_sigmaI/netI     0.1004 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          4.28 
_diffrn_reflns_theta_max          25.38 
_reflns_number_total              3718 
_reflns_number_gt                 2202 
_reflns_threshold_expression      >2sigma(I) 
_diffrn_reflns_theta_full            25.38
_diffrn_measured_fraction_theta_max  0.936
_diffrn_measured_fraction_theta_full 0.936
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material   'PLATON (Spek, 2003)'

#===============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0758P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.052(5) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          3718 
_refine_ls_number_parameters      290 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0912 
_refine_ls_R_factor_gt            0.0599 
_refine_ls_wR_factor_ref          0.1463 
_refine_ls_wR_factor_gt           0.1369 
_refine_ls_goodness_of_fit_ref    0.866 
_refine_ls_restrained_S_all       0.866 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
_refine_diff_density_max                 0.184
_refine_diff_density_min                -0.212
_refine_diff_density_rms                 0.049
 
#===============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O Uani 1.1755(2) 0.20467(10) 0.53711(17) 1.000 0.0748(8) . .
O2 O Uani 0.88085(16) 0.03303(8) 0.24204(14) 1.000 0.0507(6) . .
N1 N Uani 0.85303(19) 0.14774(10) 0.20538(16) 1.000 0.0428(7) . .
N2 N Uani 1.0906(2) 0.16901(10) 0.34116(16) 1.000 0.0454(7) . .
N3 N Uani 1.3912(3) 0.10522(13) -0.2408(2) 1.000 0.0783(11) . .
C1 C Uani 0.6018(3) 0.08934(14) 0.3373(3) 1.000 0.0636(11) . .
C2 C Uani 0.5380(3) 0.09719(17) 0.4400(3) 1.000 0.0768(12) . .
C3 C Uani 0.5065(3) 0.16062(18) 0.4785(2) 1.000 0.0676(11) . .
C4 C Uani 0.5386(3) 0.21738(16) 0.4167(3) 1.000 0.0667(11) . .
C5 C Uani 0.6018(3) 0.21043(13) 0.3137(2) 1.000 0.0561(10) . .
C6 C Uani 0.6351(2) 0.14635(12) 0.2743(2) 1.000 0.0428(8) . .
C7 C Uani 0.7107(2) 0.13957(13) 0.1667(2) 1.000 0.0483(9) . .
C8 C Uani 0.9031(3) 0.21477(12) 0.2244(2) 1.000 0.0480(9) . .
C9 C Uani 1.0162(3) 0.22600(13) 0.2950(2) 1.000 0.0500(9) . .
C10 C Uani 1.1558(3) 0.15902(13) 0.4595(2) 1.000 0.0504(9) . .
C11 C Uani 1.1901(2) 0.08608(14) 0.4675(2) 1.000 0.0512(9) . .
C12 C Uani 1.1450(2) 0.05330(12) 0.36190(18) 1.000 0.0397(8) . .
C13 C Uani 1.0733(2) 0.10533(11) 0.26994(19) 1.000 0.0385(8) . .
C14 C Uani 0.9267(2) 0.09071(12) 0.23884(18) 1.000 0.0386(8) . .
C15 C Uani 1.1372(2) 0.11135(11) 0.15156(19) 1.000 0.0384(8) . .
C16 C Uani 1.2638(3) 0.13557(14) 0.1609(2) 1.000 0.0524(9) . .
C17 C Uani 1.3278(3) 0.13637(15) 0.0582(2) 1.000 0.0588(10) . .
C18 C Uani 1.2635(3) 0.11310(12) -0.0551(2) 1.000 0.0461(9) . .
C19 C Uani 1.1358(3) 0.09163(12) -0.0663(2) 1.000 0.0489(9) . .
C20 C Uani 1.0721(3) 0.09073(12) 0.03718(19) 1.000 0.0460(8) . .
C21 C Uani 1.3341(3) 0.10929(14) -0.1597(2) 1.000 0.0577(10) . .
C22 C Uani 1.1591(2) -0.02077(12) 0.33549(19) 1.000 0.0431(8) . .
C23 C Uani 1.1233(3) -0.06864(16) 0.4172(3) 1.000 0.0739(12) . .
C24 C Uani 1.1363(4) -0.13823(18) 0.3972(4) 1.000 0.0924(16) . .
C25 C Uani 1.1864(3) -0.16064(16) 0.2962(4) 1.000 0.0834(15) . .
C26 C Uani 1.2234(4) -0.11477(16) 0.2146(3) 1.000 0.0829(14) . .
C27 C Uani 1.2094(3) -0.04493(14) 0.2336(2) 1.000 0.0687(13) . .
H1 H Uiso 0.62180 0.04550 0.31120 1.000 0.0760 calc R
H2 H Uiso 0.51670 0.05840 0.48290 1.000 0.0920 calc R
H3 H Uiso 0.46310 0.16520 0.54680 1.000 0.0810 calc R
H4 H Uiso 0.51820 0.26100 0.44350 1.000 0.0800 calc R
H5 H Uiso 0.62190 0.24950 0.27090 1.000 0.0670 calc R
H7A H Uiso 0.69360 0.09470 0.12870 1.000 0.0580 calc R
H7B H Uiso 0.68030 0.17420 0.10490 1.000 0.0580 calc R
H8 H Uiso 0.85570 0.25180 0.18650 1.000 0.0580 calc R
H9 H Uiso 1.04570 0.27060 0.31370 1.000 0.0600 calc R
H11 H Uiso 1.23720 0.06510 0.53700 1.000 0.0610 calc R
H16 H Uiso 1.30650 0.15150 0.23680 1.000 0.0630 calc R
H17 H Uiso 1.41340 0.15240 0.06510 1.000 0.0710 calc R
H19 H Uiso 1.09190 0.07770 -0.14300 1.000 0.0590 calc R
H20 H Uiso 0.98540 0.07620 0.02950 1.000 0.0550 calc R
H23 H Uiso 1.08980 -0.05380 0.48720 1.000 0.0890 calc R
H24 H Uiso 1.11080 -0.16990 0.45290 1.000 0.1110 calc R
H25 H Uiso 1.19530 -0.20760 0.28300 1.000 0.1000 calc R
H26 H Uiso 1.25830 -0.13030 0.14580 1.000 0.1000 calc R
H27 H Uiso 1.23440 -0.01380 0.17670 1.000 0.0820 calc R
 
 
#===============================================================================
 
# 10. MOLECULAR GEOMETRY
 
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 O1      C10        1.221(3)                     .       .                   yes
 O2      C14        1.218(3)                     .       .                   yes
 N1      C7         1.475(3)                     .       .                   yes
 N1      C8         1.404(3)                     .       .                   yes
 N1      C14        1.361(3)                     .       .                   yes
 N2      C9         1.397(3)                     .       .                   yes
 N2      C10        1.376(3)                     .       .                   yes
 N2      C13        1.456(3)                     .       .                   yes
 N3      C21        1.137(4)                     .       .                   yes
 C1      C2         1.391(5)                     .       .                   no
 C1      C6         1.373(4)                     .       .                   no
 C2      C3         1.356(5)                     .       .                   no
 C3      C4         1.358(4)                     .       .                   no
 C4      C5         1.388(4)                     .       .                   no
 C5      C6         1.376(3)                     .       .                   no
 C6      C7         1.510(3)                     .       .                   no
 C8      C9         1.316(4)                     .       .                   no
 C10     C11        1.459(4)                     .       .                   no
 C11     C12        1.336(3)                     .       .                   no
 C12     C13        1.533(3)                     .       .                   no
 C12     C22        1.478(3)                     .       .                   no
 C13     C14        1.527(3)                     .       .                   no
 C13     C15        1.540(3)                     .       .                   no
 C15     C16        1.379(4)                     .       .                   no
 C15     C20        1.383(3)                     .       .                   no
 C16     C17        1.384(4)                     .       .                   no
 C17     C18        1.387(3)                     .       .                   no
 C18     C19        1.371(4)                     .       .                   no
 C18     C21        1.445(4)                     .       .                   no
 C19     C20        1.389(4)                     .       .                   no
 C22     C23        1.376(4)                     .       .                   no
 C22     C27        1.378(3)                     .       .                   no
 C23     C24        1.378(5)                     .       .                   no
 C24     C25        1.357(6)                     .       .                   no
 C25     C26        1.354(5)                     .       .                   no
 C26     C27        1.382(4)                     .       .                   no
 C1      H1           0.9300                     .       .                   no
 C2      H2           0.9300                     .       .                   no
 C3      H3           0.9300                     .       .                   no
 C4      H4           0.9300                     .       .                   no
 C5      H5           0.9300                     .       .                   no
 C7      H7A          0.9700                     .       .                   no
 C7      H7B          0.9700                     .       .                   no
 C8      H8           0.9300                     .       .                   no
 C9      H9           0.9300                     .       .                   no
 C11     H11          0.9300                     .       .                   no
 C16     H16          0.9300                     .       .                   no
 C17     H17          0.9300                     .       .                   no
 C19     H19          0.9300                     .       .                   no
 C20     H20          0.9300                     .       .                   no
 C23     H23          0.9300                     .       .                   no
 C24     H24          0.9300                     .       .                   no
 C25     H25          0.9300                     .       .                   no
 C26     H26          0.9300                     .       .                   no
 C27     H27          0.9300                     .       .                   no
 
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 C7      N1      C8         118.1(2)             .       .       .           yes
 C7      N1      C14      118.79(19)             .       .       .           yes
 C8      N1      C14        122.4(2)             .       .       .           yes
 C9      N2      C10        127.9(2)             .       .       .           yes
 C9      N2      C13      117.62(18)             .       .       .           yes
 C10     N2      C13      112.56(19)             .       .       .           yes
 C2      C1      C6         120.0(3)             .       .       .           no
 C1      C2      C3         120.9(3)             .       .       .           no
 C2      C3      C4         119.7(3)             .       .       .           no
 C3      C4      C5         120.2(3)             .       .       .           no
 C4      C5      C6         120.7(2)             .       .       .           no
 C1      C6      C5         118.6(2)             .       .       .           no
 C1      C6      C7         121.1(2)             .       .       .           no
 C5      C6      C7         120.3(2)             .       .       .           no
 N1      C7      C6       112.25(17)             .       .       .           yes
 N1      C8      C9         121.0(2)             .       .       .           yes
 N2      C9      C8         118.1(2)             .       .       .           yes
 O1      C10     N2         123.7(2)             .       .       .           yes
 O1      C10     C11        130.5(2)             .       .       .           yes
 N2      C10     C11      105.83(19)             .       .       .           yes
 C10     C11     C12        111.2(2)             .       .       .           no
 C11     C12     C13        108.7(2)             .       .       .           no
 C11     C12     C22        126.8(2)             .       .       .           no
 C13     C12     C22      124.45(18)             .       .       .           no
 N2      C13     C12      101.67(16)             .       .       .           yes
 N2      C13     C14      108.28(18)             .       .       .           yes
 N2      C13     C15      110.41(17)             .       .       .           yes
 C12     C13     C14      112.80(17)             .       .       .           no
 C12     C13     C15      111.85(17)             .       .       .           no
 C14     C13     C15      111.35(17)             .       .       .           no
 O2      C14     N1         123.4(2)             .       .       .           yes
 O2      C14     C13        122.8(2)             .       .       .           yes
 N1      C14     C13      113.80(19)             .       .       .           yes
 C13     C15     C16      119.06(18)             .       .       .           no
 C13     C15     C20        121.5(2)             .       .       .           no
 C16     C15     C20        119.4(2)             .       .       .           no
 C15     C16     C17        120.5(2)             .       .       .           no
 C16     C17     C18        119.6(3)             .       .       .           no
 C17     C18     C19        120.2(2)             .       .       .           no
 C17     C18     C21        119.3(3)             .       .       .           no
 C19     C18     C21        120.5(2)             .       .       .           no
 C18     C19     C20        119.9(2)             .       .       .           no
 C15     C20     C19        120.2(3)             .       .       .           no
 N3      C21     C18        178.6(3)             .       .       .           yes
 C12     C22     C23        119.1(2)             .       .       .           no
 C12     C22     C27        123.3(2)             .       .       .           no
 C23     C22     C27        117.6(2)             .       .       .           no
 C22     C23     C24        121.2(3)             .       .       .           no
 C23     C24     C25        120.1(3)             .       .       .           no
 C24     C25     C26        120.2(3)             .       .       .           no
 C25     C26     C27        120.0(3)             .       .       .           no
 C22     C27     C26        121.0(3)             .       .       .           no
 C2      C1      H1           120.00             .       .       .           no
 C6      C1      H1           120.00             .       .       .           no
 C1      C2      H2           120.00             .       .       .           no
 C3      C2      H2           120.00             .       .       .           no
 C2      C3      H3           120.00             .       .       .           no
 C4      C3      H3           120.00             .       .       .           no
 C3      C4      H4           120.00             .       .       .           no
 C5      C4      H4           120.00             .       .       .           no
 C4      C5      H5           120.00             .       .       .           no
 C6      C5      H5           120.00             .       .       .           no
 N1      C7      H7A          109.00             .       .       .           no
 N1      C7      H7B          109.00             .       .       .           no
 C6      C7      H7A          109.00             .       .       .           no
 C6      C7      H7B          109.00             .       .       .           no
 H7A     C7      H7B          108.00             .       .       .           no
 N1      C8      H8           120.00             .       .       .           no
 C9      C8      H8           120.00             .       .       .           no
 N2      C9      H9           121.00             .       .       .           no
 C8      C9      H9           121.00             .       .       .           no
 C10     C11     H11          124.00             .       .       .           no
 C12     C11     H11          124.00             .       .       .           no
 C15     C16     H16          120.00             .       .       .           no
 C17     C16     H16          120.00             .       .       .           no
 C16     C17     H17          120.00             .       .       .           no
 C18     C17     H17          120.00             .       .       .           no
 C18     C19     H19          120.00             .       .       .           no
 C20     C19     H19          120.00             .       .       .           no
 C15     C20     H20          120.00             .       .       .           no
 C19     C20     H20          120.00             .       .       .           no
 C22     C23     H23          119.00             .       .       .           no
 C24     C23     H23          119.00             .       .       .           no
 C23     C24     H24          120.00             .       .       .           no
 C25     C24     H24          120.00             .       .       .           no
 C24     C25     H25          120.00             .       .       .           no
 C26     C25     H25          120.00             .       .       .           no
 C25     C26     H26          120.00             .       .       .           no
 C27     C26     H26          120.00             .       .       .           no
 C22     C27     H27          120.00             .       .       .           no
 C26     C27     H27          119.00             .       .       .           no
 
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
 C7      N1      C14     O2          -2.2(3)     .       .       .       .   no
 C8      N1      C14     O2         167.7(2)     .       .       .       .   no
 C7      N1      C14     C13      176.76(17)     .       .       .       .   no
 C8      N1      C7      C6         -79.3(2)     .       .       .       .   no
 C14     N1      C7      C6          91.0(2)     .       .       .       .   no
 C7      N1      C8      C9         157.8(2)     .       .       .       .   no
 C14     N1      C8      C9         -12.1(3)     .       .       .       .   no
 C8      N1      C14     C13        -13.4(3)     .       .       .       .   no
 C10     N2      C9      C8        -136.0(3)     .       .       .       .   no
 C9      N2      C10     O1         -12.8(5)     .       .       .       .   no
 C13     N2      C10     O1        -176.4(3)     .       .       .       .   no
 C13     N2      C9      C8          26.9(3)     .       .       .       .   no
 C10     N2      C13     C12         -2.6(2)     .       .       .       .   no
 C9      N2      C13     C14        -49.1(3)     .       .       .       .   no
 C10     N2      C13     C15       -121.5(2)     .       .       .       .   no
 C10     N2      C13     C14        116.4(2)     .       .       .       .   no
 C9      N2      C13     C15         73.1(3)     .       .       .       .   no
 C13     N2      C10     C11          2.8(3)     .       .       .       .   no
 C9      N2      C13     C12       -168.1(2)     .       .       .       .   no
 C9      N2      C10     C11        166.4(2)     .       .       .       .   no
 C2      C1      C6      C5          -1.2(4)     .       .       .       .   no
 C2      C1      C6      C7         176.7(3)     .       .       .       .   no
 C6      C1      C2      C3           0.8(5)     .       .       .       .   no
 C1      C2      C3      C4          -0.6(5)     .       .       .       .   no
 C2      C3      C4      C5           0.8(5)     .       .       .       .   no
 C3      C4      C5      C6          -1.3(4)     .       .       .       .   no
 C4      C5      C6      C1           1.5(4)     .       .       .       .   no
 C4      C5      C6      C7        -176.5(2)     .       .       .       .   no
 C5      C6      C7      N1          83.4(3)     .       .       .       .   no
 C1      C6      C7      N1         -94.5(3)     .       .       .       .   no
 N1      C8      C9      N2           5.8(4)     .       .       .       .   no
 N2      C10     C11     C12         -1.8(3)     .       .       .       .   no
 O1      C10     C11     C12        177.3(3)     .       .       .       .   no
 C10     C11     C12     C22       -179.3(2)     .       .       .       .   no
 C10     C11     C12     C13          0.2(3)     .       .       .       .   no
 C11     C12     C13     C15        119.2(2)     .       .       .       .   no
 C22     C12     C13     N2      -179.13(19)     .       .       .       .   no
 C22     C12     C13     C15        -61.3(3)     .       .       .       .   no
 C11     C12     C22     C23         51.5(3)     .       .       .       .   no
 C22     C12     C13     C14         65.1(3)     .       .       .       .   no
 C11     C12     C13     C14       -114.4(2)     .       .       .       .   no
 C13     C12     C22     C27         53.6(3)     .       .       .       .   no
 C11     C12     C13     N2           1.4(2)     .       .       .       .   no
 C11     C12     C22     C27       -127.0(3)     .       .       .       .   no
 C13     C12     C22     C23       -127.9(2)     .       .       .       .   no
 N2      C13     C14     N1          41.0(2)     .       .       .       .   no
 C12     C13     C14     O2         -28.3(3)     .       .       .       .   no
 C12     C13     C14     N1       152.75(18)     .       .       .       .   no
 C15     C13     C14     O2          98.4(2)     .       .       .       .   no
 C12     C13     C15     C16        -63.4(3)     .       .       .       .   no
 C12     C13     C15     C20        114.3(2)     .       .       .       .   no
 C14     C13     C15     C16        169.4(2)     .       .       .       .   no
 C14     C13     C15     C20        -12.9(3)     .       .       .       .   no
 C15     C13     C14     N1         -80.5(2)     .       .       .       .   no
 N2      C13     C15     C16         49.1(3)     .       .       .       .   no
 N2      C13     C15     C20       -133.3(2)     .       .       .       .   no
 N2      C13     C14     O2        -140.0(2)     .       .       .       .   no
 C13     C15     C16     C17        174.7(2)     .       .       .       .   no
 C20     C15     C16     C17         -3.0(4)     .       .       .       .   no
 C13     C15     C20     C19       -174.9(2)     .       .       .       .   no
 C16     C15     C20     C19          2.8(4)     .       .       .       .   no
 C15     C16     C17     C18          0.5(4)     .       .       .       .   no
 C16     C17     C18     C19          2.2(4)     .       .       .       .   no
 C16     C17     C18     C21       -175.4(3)     .       .       .       .   no
 C17     C18     C19     C20         -2.4(4)     .       .       .       .   no
 C21     C18     C19     C20        175.2(2)     .       .       .       .   no
 C18     C19     C20     C15         -0.1(4)     .       .       .       .   no
 C12     C22     C23     C24       -179.2(3)     .       .       .       .   no
 C27     C22     C23     C24         -0.5(4)     .       .       .       .   no
 C12     C22     C27     C26        178.5(3)     .       .       .       .   no
 C23     C22     C27     C26         -0.1(4)     .       .       .       .   no
 C22     C23     C24     C25          0.7(6)     .       .       .       .   no
 C23     C24     C25     C26         -0.2(6)     .       .       .       .   no
 C24     C25     C26     C27         -0.4(6)     .       .       .       .   no
 C25     C26     C27     C22          0.6(5)     .       .       .       .   no
 
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 O1      C7         3.334(3)                     .     4_555                 no
 O1      C8         3.269(3)                     .     4_555                 no
 O2      C6         3.417(3)                     .       .                   no
 O2      C1         3.389(4)                     .       .                   no
 O2      C19        3.075(3)                     .     3_755                 no
 O2      C20        3.388(3)                     .       .                   no
 O2      C22        3.083(3)                     .       .                   no
 O1      H7B          2.4600                     .     4_555                 no
 O1      H8           2.4300                     .     4_555                 no
 O1      H5           2.8300                     .     4_555                 no
 O1      H9           2.8900                     .       .                   no
 O2      H7A          2.4400                     .       .                   no
 O2      H20          2.8300                     .       .                   no
 O2      H1           2.9000                     .       .                   no
 O2      H19          2.4400                     .     3_755                 no
 N1      N2         2.699(3)                     .       .                   no
 N1      C20        3.311(3)                     .       .                   no
 N2      N1         2.699(3)                     .       .                   no
 N1      H20          2.8800                     .       .                   no
 N2      H16          2.6700                     .       .                   no
 N3      H3           2.7900                     .     1_654                 no
 N3      H11          2.8000                     .     1_554                 no
 N3      H8           2.8900                     .     4_554                 no
 N3      H9           2.9000                     .     4_554                 no
 C1      O2         3.389(4)                     .       .                   no
 C3      C10        3.597(5)                     .     1_455                 no
 C3      C11        3.559(4)                     .     1_455                 no
 C5      C8         3.400(4)                     .       .                   no
 C6      O2         3.417(3)                     .       .                   no
 C7      O1         3.334(3)                     .     4_454                 no
 C8      C15        3.330(4)                     .       .                   no
 C8      C5         3.400(4)                     .       .                   no
 C8      O1         3.269(3)                     .     4_454                 no
 C9      C16        3.590(4)                     .       .                   no
 C10     C3         3.597(5)                     .     1_655                 no
 C11     C3         3.559(4)                     .     1_655                 no
 C15     C27        3.218(4)                     .       .                   no
 C15     C8         3.330(4)                     .       .                   no
 C16     C9         3.590(4)                     .       .                   no
 C19     O2         3.075(3)                     .     3_755                 no
 C20     C27        3.551(4)                     .       .                   no
 C20     O2         3.388(3)                     .       .                   no
 C20     N1         3.311(3)                     .       .                   no
 C22     O2         3.083(3)                     .       .                   no
 C27     C15        3.218(4)                     .       .                   no
 C27     C20        3.551(4)                     .       .                   no
 C3      H16          3.1000                     .     1_455                 no
 C6      H17          2.9800                     .     1_455                 no
 C8      H5           3.1000                     .       .                   no
 C10     H24          3.0600                     .     3_756                 no
 C10     H16          3.0800                     .       .                   no
 C11     H23          3.0700                     .     3_756                 no
 C11     H23          2.9300                     .       .                   no
 C12     H16          2.9900                     .       .                   no
 C14     H20          2.4600                     .       .                   no
 C15     H27          2.6300                     .       .                   no
 C16     H27          2.9200                     .       .                   no
 C20     H27          2.9100                     .       .                   no
 C20     H4           3.0800                     .     4_554                 no
 C23     H11          3.0600                     .       .                   no
 H1      O2           2.9000                     .       .                   no
 H1      H7A          2.4200                     .       .                   no
 H2      H2           2.3300                     .     3_656                 no
 H3      N3           2.7900                     .     1_456                 no
 H3      H8           2.5800                     .     4_455                 no
 H4      C20          3.0800                     .     4_455                 no
 H5      C8           3.1000                     .       .                   no
 H5      H7B          2.4700                     .       .                   no
 H5      O1           2.8300                     .     4_454                 no
 H7A     O2           2.4400                     .       .                   no
 H7A     H1           2.4200                     .       .                   no
 H7B     H5           2.4700                     .       .                   no
 H7B     H8           2.4200                     .       .                   no
 H7B     O1           2.4600                     .     4_454                 no
 H8      H7B          2.4200                     .       .                   no
 H8      O1           2.4300                     .     4_454                 no
 H8      N3           2.8900                     .     4_455                 no
 H8      H3           2.5800                     .     4_554                 no
 H9      O1           2.8900                     .       .                   no
 H9      N3           2.9000                     .     4_455                 no
 H11     N3           2.8000                     .     1_556                 no
 H11     C23          3.0600                     .       .                   no
 H16     N2           2.6700                     .       .                   no
 H16     C3           3.1000                     .     1_655                 no
 H16     C10          3.0800                     .       .                   no
 H16     C12          2.9900                     .       .                   no
 H17     C6           2.9800                     .     1_655                 no
 H19     O2           2.4400                     .     3_755                 no
 H20     O2           2.8300                     .       .                   no
 H20     N1           2.8800                     .       .                   no
 H20     C14          2.4600                     .       .                   no
 H23     C11          2.9300                     .       .                   no
 H23     C11          3.0700                     .     3_756                 no
 H24     C10          3.0600                     .     3_756                 no
 H27     C15          2.6300                     .       .                   no
 H27     C16          2.9200                     .       .                   no
 H27     C20          2.9100                     .       .                   no
 
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7      H7B     O1          0.9700     2.4600   3.334(3)     149.00   4_454 yes
C8      H8      O1          0.9300     2.4300   3.269(3)     150.00   4_454 yes
C19     H19     O2          0.9300     2.4400   3.075(3)     126.00   3_755 yes
 
 
####################################################################
#                         END of data
####################################################################

