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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ACS1313
_database_code_depnum_ccdc_archive 'CCDC 1971937'
loop_
_audit_author_name
_audit_author_address
'P.K. Sudhadevi Antharjanam'
;SAIF, IIT MADRAS
India
;
_audit_update_record             
;
2019-12-14 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 N2 O'
_chemical_formula_sum            'C19 H18 N2 O'
_chemical_formula_weight         290.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6986(5)
_cell_length_b                   11.3012(5)
_cell_length_c                   14.4283(6)
_cell_angle_alpha                81.323(3)
_cell_angle_beta                 89.730(3)
_cell_angle_gamma                61.927(2)
_cell_volume                     1517.23(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9182
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.68

_exptl_crystal_description       PLATE
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35239
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5347
_reflns_number_gt                3978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.4954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0068(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5347
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3577(2) -0.0645(2) 1.25572(16) 0.0543(6) Uani 1 1 d . . . . .
H1 H 0.4439 -0.0833 1.2849 0.065 Uiso 1 1 calc R U . . .
C2 C 0.2879(2) 0.0502(2) 1.18872(16) 0.0516(6) Uani 1 1 d . . . . .
H2 H 0.3284 0.1068 1.1727 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1587(2) 0.0827(2) 1.14486(14) 0.0401(5) Uani 1 1 d . . . . .
C4 C 0.0975(2) -0.0012(2) 1.17125(13) 0.0369(5) Uani 1 1 d . . . . .
C5 C 0.1707(2) -0.1179(2) 1.23795(14) 0.0423(5) Uani 1 1 d . . . . .
H5 H 0.1302 -0.1743 1.2544 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3020(2) -0.1532(2) 1.28082(14) 0.0440(5) Uani 1 1 d . . . . .
C7 C 0.3826(2) -0.2836(2) 1.35284(16) 0.0502(6) Uani 1 1 d . . . . .
C8 C 0.3672(4) -0.2484(3) 1.45160(18) 0.0854(10) Uani 1 1 d . . . . .
H8A H 0.4013 -0.1844 1.4558 0.128 Uiso 1 1 calc R U . . .
H8B H 0.2690 -0.2091 1.4647 0.128 Uiso 1 1 calc R U . . .
H8C H 0.4217 -0.3296 1.4965 0.128 Uiso 1 1 calc R U . . .
C9 C 0.5408(3) -0.3542(3) 1.3357(2) 0.0803(9) Uani 1 1 d . . . . .
H9A H 0.5519 -0.3769 1.2736 0.120 Uiso 1 1 calc R U . . .
H9B H 0.5796 -0.2943 1.3414 0.120 Uiso 1 1 calc R U . . .
H9C H 0.5898 -0.4357 1.3812 0.120 Uiso 1 1 calc R U . . .
C10 C 0.3281(3) -0.3854(3) 1.3469(2) 0.0880(10) Uani 1 1 d . . . . .
H10A H 0.3375 -0.4080 1.2848 0.132 Uiso 1 1 calc R U . . .
H10B H 0.3827 -0.4664 1.3920 0.132 Uiso 1 1 calc R U . . .
H10C H 0.2300 -0.3459 1.3602 0.132 Uiso 1 1 calc R U . . .
C11 C -0.1271(2) -0.0195(2) 1.13602(14) 0.0394(5) Uani 1 1 d . . . . .
C12 C -0.1212(2) -0.1307(2) 1.19701(16) 0.0501(6) Uani 1 1 d . . . . .
H12 H -0.0451 -0.1833 1.2416 0.060 Uiso 1 1 calc R U . . .
C13 C -0.2308(3) -0.1602(3) 1.18937(17) 0.0557(6) Uani 1 1 d . . . . .
H13 H -0.2275 -0.2346 1.2292 0.067 Uiso 1 1 calc R U . . .
C14 C -0.3464(3) -0.0828(3) 1.12427(17) 0.0587(6) Uani 1 1 d . . . . .
H14 H -0.4189 -0.1058 1.1210 0.070 Uiso 1 1 calc R U . . .
C15 C -0.3544(3) 0.0270(3) 1.06495(17) 0.0560(6) Uani 1 1 d . . . . .
H15 H -0.4326 0.0795 1.0218 0.067 Uiso 1 1 calc R U . . .
C16 C -0.2441(2) 0.0600(2) 1.06944(14) 0.0438(5) Uani 1 1 d . . . . .
C17 C -0.2218(2) 0.1643(2) 1.01806(15) 0.0464(5) Uani 1 1 d . . . . .
H17 H -0.2819 0.2311 0.9693 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0968(2) 0.1491(2) 1.05287(14) 0.0399(5) Uani 1 1 d . . . . .
C19 C -0.0291(2) 0.2320(2) 1.02463(14) 0.0410(5) Uani 1 1 d . . . . .
C20 C -0.1019(2) 0.5492(2) 0.75783(16) 0.0498(6) Uani 1 1 d . . . . .
H20 H -0.1473 0.5029 0.7878 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1544(2) 0.6266(2) 0.67009(16) 0.0504(6) Uani 1 1 d . . . . .
H21 H -0.2354 0.6322 0.6419 0.060 Uiso 1 1 calc R U . . .
C22 C -0.0894(2) 0.6964(2) 0.62271(14) 0.0431(5) Uani 1 1 d . . . . .
C23 C 0.0316(2) 0.6849(2) 0.66724(14) 0.0422(5) Uani 1 1 d . . . . .
H23 H 0.0780 0.7296 0.6364 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0852(2) 0.6092(2) 0.75591(13) 0.0371(5) Uani 1 1 d . . . . .
C25 C 0.0180(2) 0.5397(2) 0.80173(14) 0.0397(5) Uani 1 1 d . . . . .
C26 C -0.1480(2) 0.7801(2) 0.52465(16) 0.0543(6) Uani 1 1 d . . . . .
C27 C -0.1148(5) 0.6845(4) 0.4543(2) 0.1369(18) Uani 1 1 d . . . . .
H27A H -0.1532 0.6237 0.4728 0.205 Uiso 1 1 calc R U . . .
H27B H -0.1565 0.7363 0.3932 0.205 Uiso 1 1 calc R U . . .
H27C H -0.0137 0.6329 0.4523 0.205 Uiso 1 1 calc R U . . .
C28 C -0.3090(3) 0.8671(4) 0.5230(3) 0.1061(13) Uani 1 1 d . . . . .
H28A H -0.3512 0.8094 0.5414 0.159 Uiso 1 1 calc R U . . .
H28B H -0.3310 0.9301 0.5660 0.159 Uiso 1 1 calc R U . . .
H28C H -0.3461 0.9164 0.4607 0.159 Uiso 1 1 calc R U . . .
C29 C -0.0874(4) 0.8757(4) 0.4953(2) 0.1019(12) Uani 1 1 d . . . . .
H29A H -0.1083 0.9365 0.5398 0.153 Uiso 1 1 calc R U . . .
H29B H 0.0137 0.8240 0.4933 0.153 Uiso 1 1 calc R U . . .
H29C H -0.1291 0.9274 0.4341 0.153 Uiso 1 1 calc R U . . .
C30 C 0.1988(2) 0.4243(2) 0.93131(14) 0.0430(5) Uani 1 1 d . . . . .
C31 C 0.2739(2) 0.4924(2) 0.88334(14) 0.0417(5) Uani 1 1 d . . . . .
C32 C 0.4009(2) 0.4831(2) 0.90741(15) 0.0484(6) Uani 1 1 d . . . . .
H32 H 0.4654 0.4223 0.9567 0.058 Uiso 1 1 calc R U . . .
C33 C 0.4177(2) 0.5825(2) 0.84402(14) 0.0454(5) Uani 1 1 d . . . . .
C34 C 0.5239(3) 0.6218(3) 0.83759(16) 0.0559(6) Uani 1 1 d . . . . .
H34 H 0.6056 0.5756 0.8784 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5060(3) 0.7286(3) 0.77072(17) 0.0605(7) Uani 1 1 d . . . . .
H35 H 0.5767 0.7545 0.7654 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3832(3) 0.7995(3) 0.71030(17) 0.0599(7) Uani 1 1 d . . . . .
H36 H 0.3729 0.8731 0.6661 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2770(3) 0.7636(2) 0.71413(16) 0.0523(6) Uani 1 1 d . . . . .
H37 H 0.1954 0.8118 0.6734 0.063 Uiso 1 1 calc R U . . .
C38 C 0.2953(2) 0.6527(2) 0.78084(14) 0.0408(5) Uani 1 1 d . . . . .
N1 N -0.03556(17) 0.03689(16) 1.12553(11) 0.0375(4) Uani 1 1 d . . . . .
N2 N 0.0938(2) 0.19638(18) 1.07379(12) 0.0446(4) Uani 1 1 d . . . . .
N3 N 0.20820(17) 0.59404(17) 0.80392(11) 0.0398(4) Uani 1 1 d . . . . .
N4 N 0.07106(19) 0.45874(18) 0.88987(12) 0.0452(4) Uani 1 1 d . . . . .
O1 O 0.24788(17) 0.34255(16) 1.00558(10) 0.0557(4) Uani 1 1 d . . . . .
O2 O -0.08181(16) 0.33011(15) 0.95977(11) 0.0542(4) Uani 1 1 d . . . . .
H4A H 0.018(3) 0.412(2) 0.9180(17) 0.067(7) Uiso 1 1 d . . . . .
H2A H 0.144(3) 0.245(3) 1.0563(18) 0.068(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(3) . ?
C1 C6 1.394(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(3) . ?
C3 N2 1.398(3) . ?
C4 C5 1.390(3) . ?
C4 N1 1.412(2) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.531(3) . ?
C7 C8 1.524(4) . ?
C7 C10 1.528(4) . ?
C7 C9 1.532(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.395(3) . ?
C11 C12 1.396(3) . ?
C11 C16 1.410(3) . ?
C12 C13 1.370(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(3) . ?
C17 C18 1.354(3) . ?
C17 H17 0.9300 . ?
C18 N1 1.400(2) . ?
C18 C19 1.445(3) . ?
C19 O2 1.236(2) . ?
C19 N2 1.348(3) . ?
C20 C21 1.376(3) . ?
C20 C25 1.385(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(3) . ?
C22 C26 1.528(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(3) . ?
C24 N3 1.414(2) . ?
C25 N4 1.394(2) . ?
C26 C29 1.512(4) . ?
C26 C27 1.513(4) . ?
C26 C28 1.528(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O1 1.236(2) . ?
C30 N4 1.347(3) . ?
C30 C31 1.461(3) . ?
C31 C32 1.355(3) . ?
C31 N3 1.406(2) . ?
C32 C33 1.418(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(3) . ?
C33 C38 1.411(3) . ?
C34 C35 1.363(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(3) . ?
C37 H37 0.9300 . ?
C38 N3 1.390(3) . ?
N2 H2A 0.94(3) . ?
N4 H4A 0.99(3) . ?

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_3
_geom_angle_publ_flag
C2 C1 C6 121.4(2) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 121.0(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 118.90(19) . . ?
C2 C3 N2 119.67(19) . . ?
C4 C3 N2 121.41(19) . . ?
C5 C4 C3 119.20(18) . . ?
C5 C4 N1 123.77(18) . . ?
C3 C4 N1 117.00(17) . . ?
C6 C5 C4 122.34(19) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 117.05(19) . . ?
C5 C6 C7 121.69(19) . . ?
C1 C6 C7 121.25(19) . . ?
C8 C7 C10 109.0(2) . . ?
C8 C7 C6 109.52(19) . . ?
C10 C7 C6 112.01(19) . . ?
C8 C7 C9 108.6(2) . . ?
C10 C7 C9 107.1(2) . . ?
C6 C7 C9 110.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 132.49(19) . . ?
N1 C11 C16 107.31(17) . . ?
C12 C11 C16 120.20(19) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 122.2(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 119.6(2) . . ?
C15 C16 C17 132.5(2) . . ?
C11 C16 C17 107.89(18) . . ?
C18 C17 C16 107.35(19) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 N1 110.22(18) . . ?
C17 C18 C19 128.33(19) . . ?
N1 C18 C19 121.45(18) . . ?
O2 C19 N2 122.3(2) . . ?
O2 C19 C18 121.73(19) . . ?
N2 C19 C18 115.97(18) . . ?
C21 C20 C25 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C25 C20 H20 119.8 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 117.33(19) . . ?
C21 C22 C26 120.80(19) . . ?
C23 C22 C26 121.9(2) . . ?
C24 C23 C22 122.1(2) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 119.30(18) . . ?
C23 C24 N3 124.20(18) . . ?
C25 C24 N3 116.48(17) . . ?
C20 C25 C24 119.23(18) . . ?
C20 C25 N4 119.54(19) . . ?
C24 C25 N4 121.22(18) . . ?
C29 C26 C27 109.3(3) . . ?
C29 C26 C28 107.2(2) . . ?
C27 C26 C28 108.9(3) . . ?
C29 C26 C22 112.7(2) . . ?
C27 C26 C22 109.1(2) . . ?
C28 C26 C22 109.6(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 N4 122.3(2) . . ?
O1 C30 C31 122.39(19) . . ?
N4 C30 C31 115.27(18) . . ?
C32 C31 N3 109.47(19) . . ?
C32 C31 C30 129.9(2) . . ?
N3 C31 C30 120.35(18) . . ?
C31 C32 C33 107.76(19) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 H32 126.1 . . ?
C34 C33 C38 119.7(2) . . ?
C34 C33 C32 132.7(2) . . ?
C38 C33 C32 107.60(18) . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 118.0(2) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
N3 C38 C37 131.93(19) . . ?
N3 C38 C33 107.34(18) . . ?
C37 C38 C33 120.7(2) . . ?
C11 N1 C18 107.24(16) . . ?
C11 N1 C4 132.25(16) . . ?
C18 N1 C4 120.49(16) . . ?
C19 N2 C3 123.52(19) . . ?
C19 N2 H2A 119.2(15) . . ?
C3 N2 H2A 117.1(15) . . ?
C38 N3 C31 107.77(16) . . ?
C38 N3 C24 131.25(17) . . ?
C31 N3 C24 120.44(16) . . ?
C30 N4 C25 124.09(19) . . ?
C30 N4 H4A 118.5(14) . . ?
C25 N4 H4A 116.6(14) . . ?

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
C6 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 N2 -176.9(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
N2 C3 C4 C5 175.81(19) . . . . ?
C2 C3 C4 N1 179.14(19) . . . . ?
N2 C3 C4 N1 -2.4(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
N1 C4 C5 C6 179.27(19) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -178.83(19) . . . . ?
C2 C1 C6 C5 -2.5(3) . . . . ?
C2 C1 C6 C7 177.7(2) . . . . ?
C5 C6 C7 C8 -102.8(3) . . . . ?
C1 C6 C7 C8 77.0(3) . . . . ?
C5 C6 C7 C10 18.3(3) . . . . ?
C1 C6 C7 C10 -161.9(2) . . . . ?
C5 C6 C7 C9 137.7(2) . . . . ?
C1 C6 C7 C9 -42.5(3) . . . . ?
N1 C11 C12 C13 179.9(2) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C14 C15 C16 C17 179.4(2) . . . . ?
N1 C11 C16 C15 -179.3(2) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
N1 C11 C16 C17 0.5(2) . . . . ?
C12 C11 C16 C17 179.9(2) . . . . ?
C15 C16 C17 C18 179.3(2) . . . . ?
C11 C16 C17 C18 -0.5(2) . . . . ?
C16 C17 C18 N1 0.4(2) . . . . ?
C16 C17 C18 C19 -178.9(2) . . . . ?
C17 C18 C19 O2 -1.7(3) . . . . ?
N1 C18 C19 O2 179.10(18) . . . . ?
C17 C18 C19 N2 177.7(2) . . . . ?
N1 C18 C19 N2 -1.5(3) . . . . ?
C25 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C20 C21 C22 C26 179.0(2) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C26 C22 C23 C24 -179.9(2) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C22 C23 C24 N3 179.7(2) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C21 C20 C25 N4 -178.8(2) . . . . ?
C23 C24 C25 C20 -0.7(3) . . . . ?
N3 C24 C25 C20 -179.19(19) . . . . ?
C23 C24 C25 N4 177.94(19) . . . . ?
N3 C24 C25 N4 -0.6(3) . . . . ?
C21 C22 C26 C29 165.5(3) . . . . ?
C23 C22 C26 C29 -15.7(3) . . . . ?
C21 C22 C26 C27 -73.0(3) . . . . ?
C23 C22 C26 C27 105.8(3) . . . . ?
C21 C22 C26 C28 46.2(3) . . . . ?
C23 C22 C26 C28 -135.0(3) . . . . ?
O1 C30 C31 C32 -0.4(4) . . . . ?
N4 C30 C31 C32 178.3(2) . . . . ?
O1 C30 C31 N3 -173.98(19) . . . . ?
N4 C30 C31 N3 4.8(3) . . . . ?
N3 C31 C32 C33 1.4(2) . . . . ?
C30 C31 C32 C33 -172.7(2) . . . . ?
C31 C32 C33 C34 177.3(2) . . . . ?
C31 C32 C33 C38 0.2(2) . . . . ?
C38 C33 C34 C35 0.7(3) . . . . ?
C32 C33 C34 C35 -176.0(2) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 N3 178.1(2) . . . . ?
C36 C37 C38 C33 1.8(3) . . . . ?
C34 C33 C38 N3 -179.2(2) . . . . ?
C32 C33 C38 N3 -1.7(2) . . . . ?
C34 C33 C38 C37 -2.1(3) . . . . ?
C32 C33 C38 C37 175.4(2) . . . . ?
C12 C11 N1 C18 -179.6(2) . . . . ?
C16 C11 N1 C18 -0.3(2) . . . . ?
C12 C11 N1 C4 2.1(4) . . . . ?
C16 C11 N1 C4 -178.53(19) . . . . ?
C17 C18 N1 C11 -0.1(2) . . . . ?
C19 C18 N1 C11 179.26(18) . . . . ?
C17 C18 N1 C4 178.45(18) . . . . ?
C19 C18 N1 C4 -2.2(3) . . . . ?
C5 C4 N1 C11 4.0(3) . . . . ?
C3 C4 N1 C11 -177.8(2) . . . . ?
C5 C4 N1 C18 -174.05(19) . . . . ?
C3 C4 N1 C18 4.1(3) . . . . ?
O2 C19 N2 C3 -177.30(19) . . . . ?
C18 C19 N2 C3 3.3(3) . . . . ?
C2 C3 N2 C19 177.0(2) . . . . ?
C4 C3 N2 C19 -1.4(3) . . . . ?
C37 C38 N3 C31 -174.1(2) . . . . ?
C33 C38 N3 C31 2.5(2) . . . . ?
C37 C38 N3 C24 14.6(4) . . . . ?
C33 C38 N3 C24 -168.8(2) . . . . ?
C32 C31 N3 C38 -2.5(2) . . . . ?
C30 C31 N3 C38 172.27(18) . . . . ?
C32 C31 N3 C24 169.96(18) . . . . ?
C30 C31 N3 C24 -15.3(3) . . . . ?
C23 C24 N3 C38 4.8(3) . . . . ?
C25 C24 N3 C38 -176.7(2) . . . . ?
C23 C24 N3 C31 -165.59(19) . . . . ?
C25 C24 N3 C31 12.9(3) . . . . ?
O1 C30 N4 C25 -173.4(2) . . . . ?
C31 C30 N4 C25 7.9(3) . . . . ?
C20 C25 N4 C30 168.3(2) . . . . ?
C24 C25 N4 C30 -10.3(3) . . . . ?

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
N4 H4A O2 0.99(3) 1.77(3) 2.754(2) 176(2) .
N2 H2A O1 0.94(3) 1.97(3) 2.911(2) 174(2) .

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.035

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1328B
_database_code_depnum_ccdc_archive 'CCDC 1971938'
loop_
_audit_author_name
_audit_author_address
'P.K. Sudhadevi Antharjanam'
;SAIF, IIT MADRAS
India
;
_audit_update_record             
;
2019-12-14 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C16 H12 N2 O'

_chemical_formula_sum            'C16 H12 N2 O'
_chemical_formula_weight         248.28

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.480(6)
_cell_length_b                   10.122(7)
_cell_length_c                   15.888(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.16(3)
_cell_angle_gamma                90
_cell_volume                     1196.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      3.144
_cell_measurement_theta_max      30.879

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS(BRUKER 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18307
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.150
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2094
_reflns_number_gt                1668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+0.3338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2094
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69434(18) 0.49080(16) 0.59463(9) 0.0396(4) Uani 1 1 d . . . . .
C2 C 0.6546(2) 0.5489(2) 0.66992(10) 0.0529(5) Uani 1 1 d . . . . .
H2 H 0.6613 0.6399 0.6775 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6054(2) 0.4675(2) 0.73237(12) 0.0622(5) Uani 1 1 d . . . . .
H3 H 0.5793 0.5048 0.7831 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5930(2) 0.3312(2) 0.72278(13) 0.0631(6) Uani 1 1 d . . . . .
H4 H 0.5566 0.2795 0.7662 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6339(2) 0.2734(2) 0.64996(13) 0.0595(5) Uani 1 1 d . . . . .
H5 H 0.6268 0.1822 0.6436 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6866(2) 0.35226(17) 0.58471(11) 0.0463(4) Uani 1 1 d . . . . .
C7 C 0.7358(2) 0.32217(17) 0.50348(11) 0.0520(5) Uani 1 1 d . . . . .
H7 H 0.7432 0.2383 0.4802 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7702(2) 0.43779(15) 0.46593(10) 0.0421(4) Uani 1 1 d . . . . .
C9 C 0.8234(2) 0.45862(18) 0.38165(10) 0.0472(4) Uani 1 1 d . . . . .
C10 C 0.8950(3) 0.6097(2) 0.27261(11) 0.0632(5) Uani 1 1 d . . . . .
H10A H 0.9107 0.5267 0.2451 0.095 Uiso 1 1 calc R U . . .
H10B H 1.0056 0.6586 0.2764 0.095 Uiso 1 1 calc R U . . .
H10C H 0.8021 0.6594 0.2404 0.095 Uiso 1 1 calc R U . . .
C11 C 0.81429(19) 0.69359(16) 0.41006(9) 0.0419(4) Uani 1 1 d . . . . .
C12 C 0.8302(3) 0.82174(19) 0.38111(12) 0.0585(5) Uani 1 1 d . . . . .
H12 H 0.8608 0.8355 0.3266 0.070 Uiso 1 1 calc R U . . .
C13 C 0.8021(3) 0.9282(2) 0.43076(13) 0.0746(7) Uani 1 1 d . . . . .
H13 H 0.8147 1.0134 0.4103 0.089 Uiso 1 1 calc R U . . .
C14 C 0.7553(4) 0.90921(19) 0.51073(14) 0.0798(7) Uani 1 1 d . . . . .
H14 H 0.7360 0.9816 0.5447 0.096 Uiso 1 1 calc R U . . .
C15 C 0.7366(3) 0.78290(18) 0.54110(11) 0.0613(5) Uani 1 1 d . . . . .
H15 H 0.7040 0.7709 0.5954 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7656(2) 0.67403(15) 0.49211(10) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.74606(15) 0.54334(12) 0.51972(8) 0.0377(3) Uani 1 1 d . . . . .
N2 N 0.84412(17) 0.58608(14) 0.35773(8) 0.0457(4) Uani 1 1 d . . . . .
O1 O 0.84618(19) 0.36414(14) 0.33545(8) 0.0690(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.393(2) . ?
C1 N1 1.396(2) . ?
C1 C6 1.412(3) . ?
C2 C3 1.370(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(3) . ?
C7 C8 1.351(2) . ?
C7 H7 0.9300 . ?
C8 N1 1.392(2) . ?
C8 C9 1.453(3) . ?
C9 O1 1.229(2) . ?
C9 N2 1.359(2) . ?
C10 N2 1.463(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.386(3) . ?
C11 N2 1.402(2) . ?
C11 C16 1.405(2) . ?
C12 C13 1.365(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9300 . ?
C16 N1 1.406(2) . ?

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_3
_geom_angle_publ_flag
C2 C1 N1 132.51(16) . . ?
C2 C1 C6 120.32(15) . . ?
N1 C1 C6 107.17(13) . . ?
C3 C2 C1 117.83(19) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 122.51(19) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 120.11(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.49(19) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 119.71(17) . . ?
C5 C6 C7 132.55(18) . . ?
C1 C6 C7 107.73(14) . . ?
C8 C7 C6 107.30(15) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 N1 110.51(15) . . ?
C7 C8 C9 128.08(15) . . ?
N1 C8 C9 121.40(15) . . ?
O1 C9 N2 123.01(17) . . ?
O1 C9 C8 120.47(17) . . ?
N2 C9 C8 116.52(14) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 120.33(16) . . ?
C12 C11 C16 118.69(16) . . ?
N2 C11 C16 120.98(15) . . ?
C13 C12 C11 121.54(18) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.79(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.08(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 121.01(19) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.89(16) . . ?
C15 C16 N1 123.20(16) . . ?
C11 C16 N1 117.91(14) . . ?
C8 N1 C1 107.29(13) . . ?
C8 N1 C16 120.39(14) . . ?
C1 N1 C16 132.23(13) . . ?
C9 N2 C11 122.75(15) . . ?
C9 N2 C10 117.56(15) . . ?
C11 N2 C10 119.66(15) . . ?

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
N1 C1 C2 C3 179.37(15) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 C7 -179.76(17) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
N1 C1 C6 C5 -178.58(14) . . . . ?
C2 C1 C6 C7 -179.08(14) . . . . ?
N1 C1 C6 C7 0.55(17) . . . . ?
C5 C6 C7 C8 178.48(17) . . . . ?
C1 C6 C7 C8 -0.49(18) . . . . ?
C6 C7 C8 N1 0.25(18) . . . . ?
C6 C7 C8 C9 -179.14(15) . . . . ?
C7 C8 C9 O1 -1.6(3) . . . . ?
N1 C8 C9 O1 179.11(14) . . . . ?
C7 C8 C9 N2 177.85(15) . . . . ?
N1 C8 C9 N2 -1.5(2) . . . . ?
N2 C11 C12 C13 -179.94(17) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C14 C15 C16 N1 -179.17(18) . . . . ?
C12 C11 C16 C15 -0.5(2) . . . . ?
N2 C11 C16 C15 -179.63(15) . . . . ?
C12 C11 C16 N1 178.59(14) . . . . ?
N2 C11 C16 N1 -0.6(2) . . . . ?
C7 C8 N1 C1 0.10(17) . . . . ?
C9 C8 N1 C1 179.53(13) . . . . ?
C7 C8 N1 C16 -176.73(13) . . . . ?
C9 C8 N1 C16 2.7(2) . . . . ?
C2 C1 N1 C8 179.16(16) . . . . ?
C6 C1 N1 C8 -0.40(15) . . . . ?
C2 C1 N1 C16 -4.5(3) . . . . ?
C6 C1 N1 C16 175.91(14) . . . . ?
C15 C16 N1 C8 177.38(15) . . . . ?
C11 C16 N1 C8 -1.6(2) . . . . ?
C15 C16 N1 C1 1.5(3) . . . . ?
C11 C16 N1 C1 -177.54(14) . . . . ?
O1 C9 N2 C11 178.62(14) . . . . ?
C8 C9 N2 C11 -0.8(2) . . . . ?
O1 C9 N2 C10 0.3(2) . . . . ?
C8 C9 N2 C10 -179.07(13) . . . . ?
C12 C11 N2 C9 -177.33(15) . . . . ?
C16 C11 N2 C9 1.8(2) . . . . ?
C12 C11 N2 C10 0.9(2) . . . . ?
C16 C11 N2 C10 -179.92(14) . . . . ?

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
C10 H10C O1 0.96 2.59 3.488(3) 156.6 2_655

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.039

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ACS1461
_database_code_depnum_ccdc_archive 'CCDC 1971939'
loop_
_audit_author_name
_audit_author_address
'P.K. Sudhadevi Antharjanam'
;SAIF, IIT MADRAS
India
;
_audit_update_record             
;
2019-12-14 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H12 N2 O'
_chemical_formula_sum            'C13 H12 N2 O'
_chemical_formula_weight         212.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9280(2)
_cell_length_b                   10.4940(3)
_cell_length_c                   15.3990(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.9760(10)
_cell_angle_gamma                90
_cell_volume                     1090.96(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7091
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27684
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.2297
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1967
_reflns_number_gt                1651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+0.1763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.27(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1967
_refine_ls_number_parameters     149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2824(5) -0.1063(3) 0.1115(3) 0.0827(11) Uani 1 1 d . U . . .
C2 C 0.2606(5) -0.1760(3) 0.0321(3) 0.0895(12) Uani 1 1 d . U . . .
H2 H 0.2625 -0.2645 0.0354 0.107 Uiso 1 1 calc R U . . .
C3 C 0.2363(5) -0.1200(3) -0.0505(3) 0.0712(9) Uani 1 1 d . . . . .
H3 H 0.2241 -0.1703 -0.1012 0.085 Uiso 1 1 calc R U . . .
C4 C 0.2302(4) 0.0126(2) -0.05780(19) 0.0495(7) Uani 1 1 d . . . . .
C5 C 0.2530(4) 0.0826(2) 0.02090(17) 0.0456(6) Uani 1 1 d . . . . .
C6 C 0.2770(4) 0.0235(3) 0.1033(2) 0.0616(8) Uani 1 1 d . . . . .
H6 H 0.2898 0.0734 0.1542 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3098(6) -0.1700(5) 0.2008(3) 0.1164(17) Uani 1 1 d . . . . .
H7A H 0.2379 -0.2489 0.1944 0.175 Uiso 1 1 calc R U . . .
H7B H 0.2611 -0.1152 0.2410 0.175 Uiso 1 1 calc R U . . .
H7C H 0.4481 -0.1866 0.2242 0.175 Uiso 1 1 calc R U . . .
C8 C 0.2655(7) 0.3058(3) 0.07677(19) 0.0741(10) Uani 1 1 d . . . . .
H8 H 0.2770 0.2913 0.1373 0.089 Uiso 1 1 calc R U . . .
C9 C 0.2605(8) 0.4203(3) 0.0369(2) 0.0949(13) Uani 1 1 d . . . . .
H9 H 0.2697 0.4986 0.0658 0.114 Uiso 1 1 calc R U . . .
C10 C 0.2394(6) 0.4032(3) -0.0539(2) 0.0747(10) Uani 1 1 d . . . . .
H10 H 0.2317 0.4667 -0.0967 0.090 Uiso 1 1 calc R U . . .
C11 C 0.2323(4) 0.2751(2) -0.06828(15) 0.0460(6) Uani 1 1 d . . . . .
C12 C 0.2089(4) 0.2037(2) -0.14922(15) 0.0473(6) Uani 1 1 d . . . . .
C13 C 0.1751(6) -0.0029(3) -0.2221(2) 0.0854(11) Uani 1 1 d . . . . .
H13A H 0.0697 -0.0626 -0.2232 0.128 Uiso 1 1 calc R U . . .
H13B H 0.2949 -0.0482 -0.2231 0.128 Uiso 1 1 calc R U . . .
H13C H 0.1416 0.0518 -0.2732 0.128 Uiso 1 1 calc R U . . .
N1 N 0.2040(3) 0.0738(2) -0.14102(14) 0.0511(6) Uani 1 1 d . . . . .
N2 N 0.2508(3) 0.21541(18) 0.01285(13) 0.0460(6) Uani 1 1 d . . . . .
O1 O 0.1913(3) 0.2557(2) -0.22251(12) 0.0723(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.368(4) . ?
C1 C2 1.405(6) . ?
C1 C7 1.502(5) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(4) . ?
C4 N1 1.408(3) . ?
C5 C6 1.388(3) . ?
C5 N2 1.399(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.347(4) . ?
C8 N2 1.354(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.378(3) . ?
C11 C12 1.432(3) . ?
C12 O1 1.235(3) . ?
C12 N1 1.369(3) . ?
C13 N1 1.461(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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_3
_geom_angle_publ_flag
C6 C1 C2 116.2(3) . . ?
C6 C1 C7 121.6(4) . . ?
C2 C1 C7 122.2(3) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 N1 121.1(2) . . ?
C3 C4 N1 121.5(3) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 N2 121.5(2) . . ?
C4 C5 N2 116.8(2) . . ?
C1 C6 C5 121.7(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N2 107.7(3) . . ?
C9 C8 H8 126.2 . . ?
N2 C8 H8 126.2 . . ?
C8 C9 C10 109.3(3) . . ?
C8 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
C11 C10 C9 106.5(3) . . ?
C11 C10 H10 126.8 . . ?
C9 C10 H10 126.8 . . ?
C10 C11 N2 108.0(2) . . ?
C10 C11 C12 130.6(2) . . ?
N2 C11 C12 121.3(2) . . ?
O1 C12 N1 121.6(2) . . ?
O1 C12 C11 122.2(2) . . ?
N1 C12 C11 116.2(2) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 N1 C4 122.5(2) . . ?
C12 N1 C13 118.1(2) . . ?
C4 N1 C13 119.4(2) . . ?
C8 N2 C11 108.5(2) . . ?
C8 N2 C5 129.5(2) . . ?
C11 N2 C5 122.0(2) . . ?

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
C6 C1 C2 C3 0.5(5) . . . . ?
C7 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C2 C3 C4 N1 -179.5(2) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
N1 C4 C5 C6 179.4(2) . . . . ?
C3 C4 C5 N2 178.7(2) . . . . ?
N1 C4 C5 N2 -0.7(4) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C7 C1 C6 C5 179.6(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
N2 C5 C6 C1 -178.9(3) . . . . ?
N2 C8 C9 C10 0.9(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 N2 -0.6(4) . . . . ?
C9 C10 C11 C12 179.0(3) . . . . ?
C10 C11 C12 O1 0.2(5) . . . . ?
N2 C11 C12 O1 179.7(2) . . . . ?
C10 C11 C12 N1 -178.8(3) . . . . ?
N2 C11 C12 N1 0.7(4) . . . . ?
O1 C12 N1 C4 177.9(2) . . . . ?
C11 C12 N1 C4 -3.1(4) . . . . ?
O1 C12 N1 C13 -0.6(4) . . . . ?
C11 C12 N1 C13 178.4(2) . . . . ?
C5 C4 N1 C12 3.2(4) . . . . ?
C3 C4 N1 C12 -176.1(2) . . . . ?
C5 C4 N1 C13 -178.3(3) . . . . ?
C3 C4 N1 C13 2.3(4) . . . . ?
C9 C8 N2 C11 -1.2(4) . . . . ?
C9 C8 N2 C5 178.6(3) . . . . ?
C10 C11 N2 C8 1.2(4) . . . . ?
C12 C11 N2 C8 -178.5(3) . . . . ?
C10 C11 N2 C5 -178.7(3) . . . . ?
C12 C11 N2 C5 1.7(4) . . . . ?
C6 C5 N2 C8 -1.6(5) . . . . ?
C4 C5 N2 C8 178.5(3) . . . . ?
C6 C5 N2 C11 178.3(2) . . . . ?
C4 C5 N2 C11 -1.6(4) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.065

# start Validation Reply Form
_vrf_RINTA01_ACS1461             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystal quality is not good. Hence observed reflections
are weak. 
;
# end Validation Reply Form

