# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_vsjgimpy2_180821
_database_code_depnum_ccdc_archive 'CCDC 2114542'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 N2'
_chemical_formula_sum            'C23 H16 N2'
_chemical_formula_weight         320.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H16 N2'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.4680(2)
_cell_length_b                   16.3335(5)
_cell_length_c                   26.4825(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.008(3)
_cell_angle_gamma                90
_cell_volume                     3206.16(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9440
_cell_measurement_theta_min      1.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.063
_diffrn_reflns_theta_min         1.549
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  31.00   0.50   40.66    --   10.00 -77.00 -90.00  192
  2  ω     -7.00  94.00   0.50   40.66    --   10.00  82.00 150.00  202
  3  ω    -75.00  15.00   0.50   40.66    --  -10.20 -82.00  30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0482717000
_diffrn_orient_matrix_UB_12      0.0044270000
_diffrn_orient_matrix_UB_13      0.0213179000
_diffrn_orient_matrix_UB_21      0.0037971000
_diffrn_orient_matrix_UB_22      -0.0429596000
_diffrn_orient_matrix_UB_23      0.0039122000
_diffrn_orient_matrix_UB_31      0.0825033000
_diffrn_orient_matrix_UB_32      0.0045596000
_diffrn_orient_matrix_UB_33      0.0160847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4833
_reflns_number_total             6575
_reflns_odcompleteness_completeness 98.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+0.1254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N001 N 0.24528(14) 0.67966(6) 0.74562(3) 0.0342(3) Uani 1 1 d . . . . .
N002 N -0.22387(14) 0.63881(6) 0.69428(3) 0.0355(3) Uani 1 1 d . . . . .
N003 N 0.24682(14) 0.81564(6) 0.74209(4) 0.0380(3) Uani 1 1 d . . . . .
N004 N -0.25215(14) 0.52494(6) 0.73847(4) 0.0382(3) Uani 1 1 d . . . . .
C005 C 0.28218(16) 0.70124(8) 0.69667(4) 0.0343(3) Uani 1 1 d . . . . .
C006 C 0.27944(17) 0.78627(8) 0.69584(4) 0.0353(3) Uani 1 1 d . . . . .
C007 C -0.18920(17) 0.50340(8) 0.65029(4) 0.0356(3) Uani 1 1 d . . . . .
C008 C 0.22655(17) 0.75158(8) 0.77168(4) 0.0361(3) Uani 1 1 d . . . . .
C009 C -0.25829(17) 0.66270(8) 0.74310(4) 0.0358(3) Uani 1 1 d . . . . .
C00A C 0.09585(17) 0.78414(8) 0.92381(4) 0.0368(3) Uani 1 1 d . . . . .
C00B C 0.19699(17) 0.71432(8) 0.91230(4) 0.0362(3) Uani 1 1 d . . . . .
C00C C -0.22271(17) 0.55437(8) 0.69358(4) 0.0363(3) Uani 1 1 d . . . . .
C00D C 0.18317(17) 0.75834(8) 0.82394(4) 0.0351(3) Uani 1 1 d . . . . .
C00E C 0.23993(17) 0.70345(8) 0.86220(4) 0.0371(3) Uani 1 1 d . . . . .
H00E H 0.307982 0.658268 0.854841 0.044 Uiso 1 1 calc R U . . .
C00F C -0.20423(17) 0.47337(8) 0.55964(4) 0.0369(3) Uani 1 1 d . . . . .
C00G C -0.27410(17) 0.59026(8) 0.76945(4) 0.0368(3) Uani 1 1 d . . . . .
C00H C -0.24330(17) 0.52371(8) 0.60021(4) 0.0377(3) Uani 1 1 d . . . . .
H00H H -0.307395 0.571970 0.592962 0.045 Uiso 1 1 calc R U . . .
C00I C 0.30511(17) 0.83989(8) 0.65276(4) 0.0366(3) Uani 1 1 d . . . . .
C00J C -0.11106(17) 0.39890(8) 0.57061(5) 0.0392(3) Uani 1 1 d . . . . .
C00K C -0.30663(17) 0.57853(8) 0.82247(4) 0.0368(3) Uani 1 1 d . . . . .
C00L C 0.22535(18) 0.59819(8) 0.75890(5) 0.0405(3) Uani 1 1 d . . . . .
H00L H 0.191031 0.584733 0.790458 0.049 Uiso 1 1 calc R U . . .
C00M C 0.08306(17) 0.82810(8) 0.83621(4) 0.0393(3) Uani 1 1 d . . . . .
H00M H 0.044857 0.865960 0.810952 0.047 Uiso 1 1 calc R U . . .
C00N C 0.04235(18) 0.84030(8) 0.88425(5) 0.0406(3) Uani 1 1 d . . . . .
H00N H -0.022313 0.886731 0.891268 0.049 Uiso 1 1 calc R U . . .
C00O C -0.24319(19) 0.63440(8) 0.86059(5) 0.0430(3) Uani 1 1 d . . . . .
H00O H -0.184895 0.681780 0.851961 0.052 Uiso 1 1 calc R U . . .
C00P C -0.09940(18) 0.42766(8) 0.66053(5) 0.0414(3) Uani 1 1 d . . . . .
H00P H -0.064971 0.412060 0.694084 0.050 Uiso 1 1 calc R U . . .
C00Q C 0.31787(18) 0.63776(8) 0.66320(5) 0.0413(3) Uani 1 1 d . . . . .
H00Q H 0.349020 0.650385 0.631160 0.050 Uiso 1 1 calc R U . . .
C00R C -0.39596(18) 0.50881(8) 0.83668(4) 0.0415(3) Uani 1 1 d . . . . .
H00R H -0.441139 0.471216 0.811976 0.050 Uiso 1 1 calc R U . . .
C00S C -0.27233(18) 0.74720(8) 0.75338(5) 0.0432(3) Uani 1 1 d . . . . .
H00S H -0.300853 0.764433 0.784905 0.052 Uiso 1 1 calc R U . . .
C00T C 0.39134(18) 0.91521(8) 0.65964(5) 0.0446(3) Uani 1 1 d . . . . .
H00T H 0.431942 0.933251 0.692345 0.053 Uiso 1 1 calc R U . . .
C00U C -0.19017(19) 0.69688(9) 0.65841(5) 0.0451(3) Uani 1 1 d . . . . .
H00U H -0.160943 0.680621 0.626771 0.054 Uiso 1 1 calc R U . . .
C00V C 0.05372(19) 0.79458(9) 0.97406(5) 0.0447(3) Uani 1 1 d . . . . .
H00V H -0.014220 0.839574 0.981808 0.054 Uiso 1 1 calc R U . . .
C00W C -0.06288(18) 0.37765(8) 0.62234(5) 0.0448(3) Uani 1 1 d . . . . .
H00W H -0.004720 0.328114 0.630259 0.054 Uiso 1 1 calc R U . . .
C00X C -0.41816(19) 0.49488(9) 0.88699(5) 0.0478(4) Uani 1 1 d . . . . .
H00X H -0.477925 0.448080 0.895894 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.25598(19) 0.53910(8) 0.72586(5) 0.0459(4) Uani 1 1 d . . . . .
H00Y H 0.243574 0.484513 0.734789 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.2422(2) 0.81641(9) 0.60324(5) 0.0486(4) Uani 1 1 d . . . . .
H00Z H 0.180415 0.767148 0.597752 0.058 Uiso 1 1 calc R U . . .
C010 C 0.3070(2) 0.55884(9) 0.67748(5) 0.0473(4) Uani 1 1 d . . . . .
H010 H 0.333115 0.517253 0.655526 0.057 Uiso 1 1 calc R U . . .
C011 C -0.25236(19) 0.49533(9) 0.50811(4) 0.0479(4) Uani 1 1 d . . . . .
H011 H -0.315627 0.543633 0.500274 0.057 Uiso 1 1 calc R U . . .
C012 C -0.24441(19) 0.80295(9) 0.71751(5) 0.0498(4) Uani 1 1 d . . . . .
H012 H -0.254338 0.858542 0.724238 0.060 Uiso 1 1 calc R U . . .
C013 C 0.25339(19) 0.65836(9) 0.95196(5) 0.0468(4) Uani 1 1 d . . . . .
H013 H 0.319181 0.612218 0.945044 0.056 Uiso 1 1 calc R U . . .
C014 C -0.3518(2) 0.55030(10) 0.92423(5) 0.0504(4) Uani 1 1 d . . . . .
H014 H -0.365200 0.540402 0.958145 0.061 Uiso 1 1 calc R U . . .
C015 C -0.2658(2) 0.62024(9) 0.91072(5) 0.0493(4) Uani 1 1 d . . . . .
H015 H -0.222899 0.658034 0.935561 0.059 Uiso 1 1 calc R U . . .
C016 C -0.06803(19) 0.34953(9) 0.52999(5) 0.0515(4) Uani 1 1 d . . . . .
H016 H -0.008083 0.300105 0.536798 0.062 Uiso 1 1 calc R U . . .
C017 C -0.2000(2) 0.77666(9) 0.66971(5) 0.0518(4) Uani 1 1 d . . . . .
H017 H -0.177245 0.815487 0.645613 0.062 Uiso 1 1 calc R U . . .
C018 C 0.1111(2) 0.73979(9) 1.01122(5) 0.0526(4) Uani 1 1 d . . . . .
H018 H 0.082988 0.747837 1.044114 0.063 Uiso 1 1 calc R U . . .
C019 C 0.4171(2) 0.96331(9) 0.61846(6) 0.0552(4) Uani 1 1 d . . . . .
H019 H 0.474972 1.013574 0.623665 0.066 Uiso 1 1 calc R U . . .
C01A C 0.2125(2) 0.67124(10) 1.00018(5) 0.0558(4) Uani 1 1 d . . . . .
H01A H 0.252100 0.634327 1.025874 0.067 Uiso 1 1 calc R U . . .
C01B C -0.2074(2) 0.44682(10) 0.46985(5) 0.0571(4) Uani 1 1 d . . . . .
H01B H -0.239332 0.462371 0.436171 0.069 Uiso 1 1 calc R U . . .
C01C C 0.2695(2) 0.86456(10) 0.56223(5) 0.0579(4) Uani 1 1 d . . . . .
H01C H 0.227552 0.847339 0.529436 0.069 Uiso 1 1 calc R U . . .
C01D C 0.3583(2) 0.93791(10) 0.56960(6) 0.0586(4) Uani 1 1 d . . . . .
H01D H 0.378668 0.970154 0.541919 0.070 Uiso 1 1 calc R U . . .
C01E C -0.1138(2) 0.37386(10) 0.48089(5) 0.0583(4) Uani 1 1 d . . . . .
H01E H -0.082266 0.341479 0.454472 0.070 Uiso 1 1 calc R U . . .


_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
N001 C005 1.4027(14) . ?
N001 C008 1.3781(15) . ?
N001 C00L 1.3890(15) . ?
N002 C009 1.4038(14) . ?
N002 C00C 1.3795(16) . ?
N002 C00U 1.3870(16) . ?
N003 C006 1.3648(14) . ?
N003 C008 1.3269(15) . ?
N004 C00C 1.3252(14) . ?
N004 C00G 1.3679(15) . ?
C005 C006 1.3891(18) . ?
C005 C00Q 1.4103(17) . ?
C006 C00I 1.4694(16) . ?
C007 C00C 1.4629(16) . ?
C007 C00H 1.3788(16) . ?
C007 C00P 1.4175(18) . ?
C008 C00D 1.4637(16) . ?
C009 C00G 1.3860(17) . ?
C009 C00S 1.4130(17) . ?
C00A C00B 1.4214(18) . ?
C00A C00N 1.4129(17) . ?
C00A C00V 1.4148(16) . ?
C00B C00E 1.4138(16) . ?
C00B C013 1.4171(18) . ?
C00D C00E 1.3802(17) . ?
C00D C00M 1.4219(17) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.4116(16) . ?
C00F C00J 1.4138(18) . ?
C00F C011 1.4143(16) . ?
C00G C00K 1.4666(16) . ?
C00H H00H 0.9300 . ?
C00I C00T 1.3902(18) . ?
C00I C00Z 1.3919(17) . ?
C00J C00W 1.4164(18) . ?
C00J C016 1.4124(17) . ?
C00K C00O 1.3999(17) . ?
C00K C00R 1.3945(18) . ?
C00L H00L 0.9300 . ?
C00L C00Y 1.3410(17) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.3581(16) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C015 1.3781(17) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.3534(17) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.3486(19) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.3814(16) . ?
C00S H00S 0.9300 . ?
C00S C012 1.3504(18) . ?
C00T H00T 0.9300 . ?
C00T C019 1.3766(18) . ?
C00U H00U 0.9300 . ?
C00U C017 1.3410(19) . ?
C00V H00V 0.9300 . ?
C00V C018 1.360(2) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C014 1.3850(19) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.4178(18) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.3760(18) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01B 1.3601(19) . ?
C012 H012 0.9300 . ?
C012 C017 1.4138(19) . ?
C013 H013 0.9300 . ?
C013 C01A 1.3652(17) . ?
C014 H014 0.9300 . ?
C014 C015 1.379(2) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01E 1.363(2) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01A 1.402(2) . ?
C019 H019 0.9300 . ?
C019 C01D 1.379(2) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01E 1.394(2) . ?
C01C H01C 0.9300 . ?
C01C C01D 1.372(2) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?

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
C008 N001 C005 106.98(10) . . ?
C008 N001 C00L 132.00(10) . . ?
C00L N001 C005 120.92(10) . . ?
C00C N002 C009 107.01(9) . . ?
C00C N002 C00U 132.26(10) . . ?
C00U N002 C009 120.64(11) . . ?
C008 N003 C006 107.36(10) . . ?
C00C N004 C00G 107.48(10) . . ?
N001 C005 C00Q 118.00(11) . . ?
C006 C005 N001 105.16(10) . . ?
C006 C005 C00Q 136.77(11) . . ?
N003 C006 C005 109.95(10) . . ?
N003 C006 C00I 122.81(11) . . ?
C005 C006 C00I 127.24(10) . . ?
C00H C007 C00C 123.97(12) . . ?
C00H C007 C00P 118.05(11) . . ?
C00P C007 C00C 117.96(10) . . ?
N001 C008 C00D 125.85(11) . . ?
N003 C008 N001 110.52(10) . . ?
N003 C008 C00D 123.59(11) . . ?
N002 C009 C00S 118.37(11) . . ?
C00G C009 N002 105.23(10) . . ?
C00G C009 C00S 136.37(12) . . ?
C00N C00A C00B 118.13(11) . . ?
C00N C00A C00V 122.96(12) . . ?
C00V C00A C00B 118.91(12) . . ?
C00E C00B C00A 119.30(11) . . ?
C00E C00B C013 122.26(12) . . ?
C013 C00B C00A 118.44(11) . . ?
N002 C00C C007 125.56(11) . . ?
N004 C00C N002 110.40(10) . . ?
N004 C00C C007 124.03(12) . . ?
C00E C00D C008 124.16(12) . . ?
C00E C00D C00M 118.41(11) . . ?
C00M C00D C008 117.37(11) . . ?
C00B C00E H00E 119.2 . . ?
C00D C00E C00B 121.51(12) . . ?
C00D C00E H00E 119.2 . . ?
C00H C00F C00J 119.14(11) . . ?
C00H C00F C011 122.34(12) . . ?
C00J C00F C011 118.51(11) . . ?
N004 C00G C009 109.88(10) . . ?
N004 C00G C00K 121.23(11) . . ?
C009 C00G C00K 128.89(11) . . ?
C007 C00H C00F 121.90(12) . . ?
C007 C00H H00H 119.0 . . ?
C00F C00H H00H 119.0 . . ?
C00T C00I C006 121.86(11) . . ?
C00T C00I C00Z 117.72(11) . . ?
C00Z C00I C006 120.42(12) . . ?
C00F C00J C00W 118.05(11) . . ?
C016 C00J C00F 119.12(12) . . ?
C016 C00J C00W 122.83(13) . . ?
C00O C00K C00G 121.62(12) . . ?
C00R C00K C00G 120.37(11) . . ?
C00R C00K C00O 117.96(11) . . ?
N001 C00L H00L 120.3 . . ?
C00Y C00L N001 119.49(12) . . ?
C00Y C00L H00L 120.3 . . ?
C00D C00M H00M 119.5 . . ?
C00N C00M C00D 121.04(12) . . ?
C00N C00M H00M 119.5 . . ?
C00A C00N H00N 119.2 . . ?
C00M C00N C00A 121.59(12) . . ?
C00M C00N H00N 119.2 . . ?
C00K C00O H00O 119.5 . . ?
C015 C00O C00K 120.98(13) . . ?
C015 C00O H00O 119.5 . . ?
C007 C00P H00P 119.4 . . ?
C00W C00P C007 121.17(11) . . ?
C00W C00P H00P 119.4 . . ?
C005 C00Q H00Q 119.9 . . ?
C010 C00Q C005 120.28(12) . . ?
C010 C00Q H00Q 119.9 . . ?
C00K C00R H00R 119.6 . . ?
C00X C00R C00K 120.82(12) . . ?
C00X C00R H00R 119.6 . . ?
C009 C00S H00S 119.9 . . ?
C012 C00S C009 120.10(12) . . ?
C012 C00S H00S 119.9 . . ?
C00I C00T H00T 119.7 . . ?
C019 C00T C00I 120.57(13) . . ?
C019 C00T H00T 119.7 . . ?
N002 C00U H00U 120.3 . . ?
C017 C00U N002 119.48(12) . . ?
C017 C00U H00U 120.3 . . ?
C00A C00V H00V 119.5 . . ?
C018 C00V C00A 120.97(13) . . ?
C018 C00V H00V 119.5 . . ?
C00J C00W H00W 119.2 . . ?
C00P C00W C00J 121.61(13) . . ?
C00P C00W H00W 119.2 . . ?
C00R C00X H00X 119.8 . . ?
C00R C00X C014 120.30(13) . . ?
C014 C00X H00X 119.8 . . ?
C00L C00Y H00Y 119.6 . . ?
C00L C00Y C010 120.80(13) . . ?
C010 C00Y H00Y 119.6 . . ?
C00I C00Z H00Z 119.3 . . ?
C01C C00Z C00I 121.37(14) . . ?
C01C C00Z H00Z 119.3 . . ?
C00Q C010 C00Y 120.17(12) . . ?
C00Q C010 H010 119.9 . . ?
C00Y C010 H010 119.9 . . ?
C00F C011 H011 119.5 . . ?
C01B C011 C00F 120.95(14) . . ?
C01B C011 H011 119.5 . . ?
C00S C012 H012 120.1 . . ?
C00S C012 C017 119.88(13) . . ?
C017 C012 H012 120.1 . . ?
C00B C013 H013 119.5 . . ?
C01A C013 C00B 120.91(13) . . ?
C01A C013 H013 119.5 . . ?
C00X C014 H014 120.2 . . ?
C015 C014 C00X 119.62(12) . . ?
C015 C014 H014 120.2 . . ?
C00O C015 C014 120.30(13) . . ?
C00O C015 H015 119.8 . . ?
C014 C015 H015 119.8 . . ?
C00J C016 H016 119.8 . . ?
C01E C016 C00J 120.42(15) . . ?
C01E C016 H016 119.8 . . ?
C00U C017 C012 121.35(13) . . ?
C00U C017 H017 119.3 . . ?
C012 C017 H017 119.3 . . ?
C00V C018 H018 119.8 . . ?
C00V C018 C01A 120.34(13) . . ?
C01A C018 H018 119.8 . . ?
C00T C019 H019 119.6 . . ?
C00T C019 C01D 120.82(15) . . ?
C01D C019 H019 119.6 . . ?
C013 C01A C018 120.41(13) . . ?
C013 C01A H01A 119.8 . . ?
C018 C01A H01A 119.8 . . ?
C011 C01B H01B 119.8 . . ?
C011 C01B C01E 120.30(13) . . ?
C01E C01B H01B 119.8 . . ?
C00Z C01C H01C 119.9 . . ?
C01D C01C C00Z 120.17(14) . . ?
C01D C01C H01C 119.9 . . ?
C019 C01D H01D 120.3 . . ?
C01C C01D C019 119.31(13) . . ?
C01C C01D H01D 120.3 . . ?
C016 C01E C01B 120.68(13) . . ?
C016 C01E H01E 119.7 . . ?
C01B C01E H01E 119.7 . . ?

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
N001 C005 C006 N003 1.33(13) . . . . ?
N001 C005 C006 C00I -178.12(12) . . . . ?
N001 C005 C00Q C010 3.39(19) . . . . ?
N001 C008 C00D C00E 34.0(2) . . . . ?
N001 C008 C00D C00M -148.92(13) . . . . ?
N001 C00L C00Y C010 -0.5(2) . . . . ?
N002 C009 C00G N004 -0.48(14) . . . . ?
N002 C009 C00G C00K 178.70(12) . . . . ?
N002 C009 C00S C012 -3.11(19) . . . . ?
N002 C00U C017 C012 -0.1(2) . . . . ?
N003 C006 C00I C00T 35.07(19) . . . . ?
N003 C006 C00I C00Z -144.68(13) . . . . ?
N003 C008 C00D C00E -148.56(13) . . . . ?
N003 C008 C00D C00M 28.48(18) . . . . ?
N004 C00G C00K C00O 147.54(13) . . . . ?
N004 C00G C00K C00R -29.69(18) . . . . ?
C005 N001 C008 N003 0.84(14) . . . . ?
C005 N001 C008 C00D 178.53(12) . . . . ?
C005 N001 C00L C00Y 5.37(19) . . . . ?
C005 C006 C00I C00T -145.54(13) . . . . ?
C005 C006 C00I C00Z 34.7(2) . . . . ?
C005 C00Q C010 C00Y 1.3(2) . . . . ?
C006 N003 C008 N001 -0.01(14) . . . . ?
C006 N003 C008 C00D -177.76(11) . . . . ?
C006 C005 C00Q C010 -179.98(15) . . . . ?
C006 C00I C00T C019 178.49(12) . . . . ?
C006 C00I C00Z C01C -178.05(12) . . . . ?
C007 C00P C00W C00J 0.6(2) . . . . ?
C008 N001 C005 C006 -1.30(13) . . . . ?
C008 N001 C005 C00Q 176.31(11) . . . . ?
C008 N001 C00L C00Y -178.62(13) . . . . ?
C008 N003 C006 C005 -0.85(14) . . . . ?
C008 N003 C006 C00I 178.63(12) . . . . ?
C008 C00D C00E C00B 178.54(11) . . . . ?
C008 C00D C00M C00N -177.86(12) . . . . ?
C009 N002 C00C N004 -0.59(14) . . . . ?
C009 N002 C00C C007 -179.06(11) . . . . ?
C009 N002 C00U C017 -3.53(19) . . . . ?
C009 C00G C00K C00O -31.6(2) . . . . ?
C009 C00G C00K C00R 151.20(14) . . . . ?
C009 C00S C012 C017 -0.4(2) . . . . ?
C00A C00B C00E C00D -1.16(19) . . . . ?
C00A C00B C013 C01A -0.3(2) . . . . ?
C00A C00V C018 C01A -0.5(2) . . . . ?
C00B C00A C00N C00M 0.98(19) . . . . ?
C00B C00A C00V C018 1.1(2) . . . . ?
C00B C013 C01A C018 1.0(2) . . . . ?
C00C N002 C009 C00G 0.64(13) . . . . ?
C00C N002 C009 C00S -177.98(12) . . . . ?
C00C N002 C00U C017 -179.55(14) . . . . ?
C00C N004 C00G C009 0.13(14) . . . . ?
C00C N004 C00G C00K -179.13(11) . . . . ?
C00C C007 C00H C00F 178.54(12) . . . . ?
C00C C007 C00P C00W -179.56(12) . . . . ?
C00D C00M C00N C00A -0.6(2) . . . . ?
C00E C00B C013 C01A 178.86(13) . . . . ?
C00E C00D C00M C00N -0.64(19) . . . . ?
C00F C00J C00W C00P -1.9(2) . . . . ?
C00F C00J C016 C01E 0.8(2) . . . . ?
C00F C011 C01B C01E 0.5(2) . . . . ?
C00G N004 C00C N002 0.29(14) . . . . ?
C00G N004 C00C C007 178.79(12) . . . . ?
C00G C009 C00S C012 178.82(15) . . . . ?
C00G C00K C00O C015 -176.28(12) . . . . ?
C00G C00K C00R C00X 176.26(12) . . . . ?
C00H C007 C00C N002 -34.8(2) . . . . ?
C00H C007 C00C N004 146.95(13) . . . . ?
C00H C007 C00P C00W 1.9(2) . . . . ?
C00H C00F C00J C00W 0.79(18) . . . . ?
C00H C00F C00J C016 -178.44(12) . . . . ?
C00H C00F C011 C01B 177.76(13) . . . . ?
C00I C00T C019 C01D -0.1(2) . . . . ?
C00I C00Z C01C C01D -0.8(2) . . . . ?
C00J C00F C00H C007 1.69(19) . . . . ?
C00J C00F C011 C01B -1.2(2) . . . . ?
C00J C016 C01E C01B -1.5(2) . . . . ?
C00K C00O C015 C014 0.0(2) . . . . ?
C00K C00R C00X C014 0.1(2) . . . . ?
C00L N001 C005 C006 175.60(11) . . . . ?
C00L N001 C005 C00Q -6.79(17) . . . . ?
C00L N001 C008 N003 -175.58(12) . . . . ?
C00L N001 C008 C00D 2.1(2) . . . . ?
C00L C00Y C010 C00Q -2.9(2) . . . . ?
C00M C00D C00E C00B 1.53(19) . . . . ?
C00N C00A C00B C00E -0.10(18) . . . . ?
C00N C00A C00B C013 179.09(12) . . . . ?
C00N C00A C00V C018 -178.67(13) . . . . ?
C00O C00K C00R C00X -1.07(19) . . . . ?
C00P C007 C00C N002 146.76(13) . . . . ?
C00P C007 C00C N004 -31.50(18) . . . . ?
C00P C007 C00H C00F -3.01(19) . . . . ?
C00Q C005 C006 N003 -175.58(14) . . . . ?
C00Q C005 C006 C00I 5.0(2) . . . . ?
C00R C00K C00O C015 1.0(2) . . . . ?
C00R C00X C014 C015 1.0(2) . . . . ?
C00S C009 C00G N004 177.76(15) . . . . ?
C00S C009 C00G C00K -3.1(3) . . . . ?
C00S C012 C017 C00U 2.0(2) . . . . ?
C00T C00I C00Z C01C 2.2(2) . . . . ?
C00T C019 C01D C01C 1.5(2) . . . . ?
C00U N002 C009 C00G -176.28(11) . . . . ?
C00U N002 C009 C00S 5.10(17) . . . . ?
C00U N002 C00C N004 175.83(12) . . . . ?
C00U N002 C00C C007 -2.6(2) . . . . ?
C00V C00A C00B C00E -179.91(11) . . . . ?
C00V C00A C00B C013 -0.72(19) . . . . ?
C00V C00A C00N C00M -179.22(12) . . . . ?
C00V C018 C01A C013 -0.6(2) . . . . ?
C00W C00J C016 C01E -178.39(14) . . . . ?
C00X C014 C015 C00O -1.1(2) . . . . ?
C00Z C00I C00T C019 -1.7(2) . . . . ?
C00Z C01C C01D C019 -1.0(2) . . . . ?
C011 C00F C00H C007 -177.24(12) . . . . ?
C011 C00F C00J C00W 179.76(12) . . . . ?
C011 C00F C00J C016 0.53(19) . . . . ?
C011 C01B C01E C016 0.9(2) . . . . ?
C013 C00B C00E C00D 179.68(13) . . . . ?
C016 C00J C00W C00P 177.30(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.756
_oxdiff_exptl_absorpt_empirical_full_min 0.249
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_vsjgimpy5_260821
_database_code_depnum_ccdc_archive 'CCDC 2114543'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H18 N2'
_chemical_formula_sum            'C29 H18 N2'
_chemical_formula_weight         394.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H18 N2'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.8196(9)
_cell_length_b                   9.2131(4)
_cell_length_c                   13.9884(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.944(6)
_cell_angle_gamma                90
_cell_volume                     1996.16(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6270
_cell_measurement_theta_min      2.5570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             824
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15918
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.572
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.50   25.13    --   10.00  11.00  30.00   52
  2  ω     52.00  78.00   0.50   25.13    --  -10.20  11.00  30.00   52
  3  ω    -58.00  -9.00   0.50   25.13    --  -10.20  11.00  30.00   98
  4  ω     -9.00  99.00   0.50   25.13    --   10.00  77.00  60.00  216
  5  ω    -16.00  99.00   0.50   25.13    --   10.00  82.00 150.00  230
  6  ω    -20.00  95.00   0.50   25.13    --   10.00  57.00 150.00  230
  7  ω     -5.00  20.00   0.50   25.13    --   10.00 -11.00-143.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0424872000
_diffrn_orient_matrix_UB_12      0.0063793000
_diffrn_orient_matrix_UB_13      -0.0014486000
_diffrn_orient_matrix_UB_21      -0.0170361000
_diffrn_orient_matrix_UB_22      -0.0093997000
_diffrn_orient_matrix_UB_23      -0.0546159000
_diffrn_orient_matrix_UB_31      -0.0014654000
_diffrn_orient_matrix_UB_32      -0.0761672000
_diffrn_orient_matrix_UB_33      0.0066417000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2381
_reflns_number_total             4131
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+0.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
N001 N 0.76834(14) 0.2364(2) 0.35885(17) 0.0650(6) Uani 1 1 d . . . . .
N002 N 0.83085(15) 0.4098(3) 0.30270(19) 0.0715(7) Uani 1 1 d . . . . .
C003 C 0.67666(17) 0.5229(3) 0.40617(19) 0.0551(6) Uani 1 1 d . . . . .
C004 C 0.73067(19) 0.7013(3) 0.5515(2) 0.0635(7) Uani 1 1 d . . . . .
C005 C 0.76225(18) 0.4938(3) 0.4213(2) 0.0642(7) Uani 1 1 d . . . . .
C006 C 0.81029(17) 0.1661(3) 0.3020(2) 0.0610(7) Uani 1 1 d . . . . .
C007 C 0.89948(16) 0.2717(3) 0.2042(2) 0.0628(7) Uani 1 1 d . . . . .
C008 C 0.84749(17) 0.2771(3) 0.2677(2) 0.0639(7) Uani 1 1 d . . . . .
C009 C 0.65941(19) 0.6282(3) 0.4716(2) 0.0641(7) Uani 1 1 d . . . . .
C00A C 0.78395(18) 0.3841(3) 0.3576(2) 0.0651(7) Uani 1 1 d . . . . .
C00B C 0.5743(2) 0.6621(3) 0.4586(2) 0.0709(8) Uani 1 1 d . . . . .
C00C C 0.8130(2) 0.6672(3) 0.5592(2) 0.0713(8) Uani 1 1 d . . . . .
H00C H 0.859801 0.713439 0.609534 0.086 Uiso 1 1 calc R U . . .
C00D C 0.6036(2) 0.4550(3) 0.3277(2) 0.0717(8) Uani 1 1 d . . . . .
H00D H 0.613008 0.386877 0.284173 0.086 Uiso 1 1 calc R U . . .
C00E C 0.5580(2) 0.7673(3) 0.5225(2) 0.0718(8) Uani 1 1 d . . . . .
C00F C 0.80527(19) 0.0132(3) 0.2949(2) 0.0725(8) Uani 1 1 d . . . . .
H00F H 0.832535 -0.036235 0.258231 0.087 Uiso 1 1 calc R U . . .
C00G C 0.72417(19) 0.1594(4) 0.4074(2) 0.0736(8) Uani 1 1 d . . . . .
H00G H 0.698311 0.207333 0.446314 0.088 Uiso 1 1 calc R U . . .
C00H C 0.5036(2) 0.5910(3) 0.3795(2) 0.0741(8) Uani 1 1 d . . . . .
C00I C 0.8284(2) 0.5679(3) 0.4955(2) 0.0727(8) Uani 1 1 d . . . . .
H00I H 0.884907 0.550372 0.502776 0.087 Uiso 1 1 calc R U . . .
C00J C 0.7191(2) 0.0141(4) 0.3975(2) 0.0787(9) Uani 1 1 d . . . . .
H00J H 0.687732 -0.037709 0.427986 0.094 Uiso 1 1 calc R U . . .
C00K C 0.52125(19) 0.4865(4) 0.3147(2) 0.0769(9) Uani 1 1 d . . . . .
H00K H 0.475696 0.439599 0.262940 0.092 Uiso 1 1 calc R U . . .
C00L C 0.89251(19) 0.3816(4) 0.1334(2) 0.0762(9) Uani 1 1 d . . . . .
H00L H 0.854423 0.457866 0.126320 0.091 Uiso 1 1 calc R U . . .
C00M C 0.7134(2) 0.8044(3) 0.6176(2) 0.0792(9) Uani 1 1 d . . . . .
H00M H 0.758940 0.849802 0.670404 0.095 Uiso 1 1 calc R U . . .
C00N C 0.7607(2) -0.0619(4) 0.3416(2) 0.0822(9) Uani 1 1 d . . . . .
H00N H 0.757386 -0.162618 0.336975 0.099 Uiso 1 1 calc R U . . .
C00O C 0.95715(19) 0.1609(4) 0.2137(2) 0.0785(9) Uani 1 1 d . . . . .
H00O H 0.963105 0.086148 0.260718 0.094 Uiso 1 1 calc R U . . .
C00P C 0.6295(3) 0.8363(4) 0.6032(3) 0.0922(11) Uani 1 1 d . . . . .
H00P H 0.618975 0.903720 0.646329 0.111 Uiso 1 1 calc R U . . .
C00Q C 0.9408(2) 0.3797(4) 0.0736(3) 0.0872(10) Uani 1 1 d . . . . .
H00Q H 0.935242 0.454267 0.026635 0.105 Uiso 1 1 calc R U . . .
C00R C 0.9971(2) 0.2685(5) 0.0833(3) 0.0919(11) Uani 1 1 d . . . . .
H00R H 1.028968 0.266447 0.041940 0.110 Uiso 1 1 calc R U . . .
C00S C 1.0066(2) 0.1596(4) 0.1538(3) 0.0918(10) Uani 1 1 d . . . . .
H00S H 1.045942 0.085171 0.161585 0.110 Uiso 1 1 calc R U . . .
C00T C 0.4216(2) 0.6282(4) 0.3693(3) 0.0952(11) Uani 1 1 d . . . . .
H00T H 0.375078 0.581476 0.318846 0.114 Uiso 1 1 calc R U . . .
C00U C 0.4721(3) 0.8005(4) 0.5062(3) 0.0978(12) Uani 1 1 d . . . . .
H00U H 0.460814 0.870060 0.547409 0.117 Uiso 1 1 calc R U . . .
C00V C 0.4049(3) 0.7317(5) 0.4305(3) 0.1067(13) Uani 1 1 d . . . . .
H00V H 0.348293 0.754423 0.420185 0.128 Uiso 1 1 calc R U . . .


_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
N001 C006 1.410(3) . ?
N001 C00A 1.388(3) . ?
N001 C00G 1.382(3) . ?
N002 C008 1.385(3) . ?
N002 C00A 1.319(3) . ?
C003 C005 1.397(4) . ?
C003 C009 1.439(4) . ?
C003 C00D 1.434(4) . ?
C004 C009 1.447(4) . ?
C004 C00C 1.383(4) . ?
C004 C00M 1.432(4) . ?
C005 C00A 1.484(4) . ?
C005 C00I 1.371(4) . ?
C006 C008 1.379(4) . ?
C006 C00F 1.412(4) . ?
C007 C008 1.471(4) . ?
C007 C00L 1.388(4) . ?
C007 C00O 1.378(4) . ?
C009 C00B 1.405(4) . ?
C00B C00E 1.416(4) . ?
C00B C00H 1.430(4) . ?
C00C H00C 0.9300 . ?
C00C C00I 1.369(4) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.356(4) . ?
C00E C00P 1.438(5) . ?
C00E C00U 1.406(5) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.361(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.345(4) . ?
C00H C00K 1.432(4) . ?
C00H C00T 1.373(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.420(4) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.375(4) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.377(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.391(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.365(5) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.372(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00V 1.380(5) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.366(5) . ?
C00V H00V 0.9300 . ?

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
C00A N001 C006 107.7(2) . . ?
C00G N001 C006 121.6(2) . . ?
C00G N001 C00A 130.6(2) . . ?
C00A N002 C008 107.2(2) . . ?
C005 C003 C009 119.0(3) . . ?
C005 C003 C00D 123.9(2) . . ?
C00D C003 C009 117.1(2) . . ?
C00C C004 C009 117.2(3) . . ?
C00C C004 C00M 123.3(3) . . ?
C00M C004 C009 119.5(3) . . ?
C003 C005 C00A 121.3(3) . . ?
C00I C005 C003 120.2(3) . . ?
C00I C005 C00A 118.5(3) . . ?
N001 C006 C00F 117.9(2) . . ?
C008 C006 N001 104.5(2) . . ?
C008 C006 C00F 137.6(3) . . ?
C00L C007 C008 120.1(2) . . ?
C00O C007 C008 121.9(3) . . ?
C00O C007 C00L 118.0(3) . . ?
N002 C008 C007 119.5(2) . . ?
C006 C008 N002 110.5(2) . . ?
C006 C008 C007 129.9(3) . . ?
C003 C009 C004 119.6(2) . . ?
C00B C009 C003 121.0(3) . . ?
C00B C009 C004 119.4(3) . . ?
N001 C00A C005 124.6(2) . . ?
N002 C00A N001 110.0(2) . . ?
N002 C00A C005 124.8(3) . . ?
C009 C00B C00E 120.6(3) . . ?
C009 C00B C00H 119.8(3) . . ?
C00E C00B C00H 119.6(3) . . ?
C004 C00C H00C 118.7 . . ?
C00I C00C C004 122.6(3) . . ?
C00I C00C H00C 118.7 . . ?
C003 C00D H00D 118.8 . . ?
C00K C00D C003 122.4(3) . . ?
C00K C00D H00D 118.8 . . ?
C00B C00E C00P 119.3(3) . . ?
C00U C00E C00B 119.1(3) . . ?
C00U C00E C00P 121.6(3) . . ?
C006 C00F H00F 119.9 . . ?
C00N C00F C006 120.2(3) . . ?
C00N C00F H00F 119.9 . . ?
N001 C00G H00G 120.5 . . ?
C00J C00G N001 119.0(3) . . ?
C00J C00G H00G 120.5 . . ?
C00B C00H C00K 118.8(3) . . ?
C00T C00H C00B 117.8(3) . . ?
C00T C00H C00K 123.4(3) . . ?
C005 C00I H00I 119.3 . . ?
C00C C00I C005 121.4(3) . . ?
C00C C00I H00I 119.3 . . ?
C00G C00J H00J 119.2 . . ?
C00G C00J C00N 121.6(3) . . ?
C00N C00J H00J 119.2 . . ?
C00D C00K C00H 120.8(3) . . ?
C00D C00K H00K 119.6 . . ?
C00H C00K H00K 119.6 . . ?
C007 C00L H00L 119.4 . . ?
C00Q C00L C007 121.3(3) . . ?
C00Q C00L H00L 119.4 . . ?
C004 C00M H00M 120.0 . . ?
C00P C00M C004 120.0(3) . . ?
C00P C00M H00M 120.0 . . ?
C00F C00N C00J 119.7(3) . . ?
C00F C00N H00N 120.2 . . ?
C00J C00N H00N 120.2 . . ?
C007 C00O H00O 119.6 . . ?
C007 C00O C00S 120.7(3) . . ?
C00S C00O H00O 119.6 . . ?
C00E C00P H00P 119.4 . . ?
C00M C00P C00E 121.1(3) . . ?
C00M C00P H00P 119.4 . . ?
C00L C00Q H00Q 120.0 . . ?
C00R C00Q C00L 120.0(3) . . ?
C00R C00Q H00Q 120.0 . . ?
C00Q C00R H00R 119.9 . . ?
C00Q C00R C00S 120.1(3) . . ?
C00S C00R H00R 119.9 . . ?
C00O C00S H00S 120.1 . . ?
C00R C00S C00O 119.8(3) . . ?
C00R C00S H00S 120.1 . . ?
C00H C00T H00T 118.5 . . ?
C00H C00T C00V 123.1(4) . . ?
C00V C00T H00T 118.5 . . ?
C00E C00U H00U 119.6 . . ?
C00V C00U C00E 120.8(3) . . ?
C00V C00U H00U 119.6 . . ?
C00T C00V H00V 120.2 . . ?
C00U C00V C00T 119.6(3) . . ?
C00U C00V H00V 120.2 . . ?

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
N001 C006 C008 N002 0.9(3) . . . . ?
N001 C006 C008 C007 -179.7(3) . . . . ?
N001 C006 C00F C00N 0.3(4) . . . . ?
N001 C00G C00J C00N 2.3(5) . . . . ?
C003 C005 C00A N001 -65.3(4) . . . . ?
C003 C005 C00A N002 124.3(3) . . . . ?
C003 C005 C00I C00C 2.7(4) . . . . ?
C003 C009 C00B C00E -179.2(2) . . . . ?
C003 C009 C00B C00H 0.3(4) . . . . ?
C003 C00D C00K C00H 0.2(5) . . . . ?
C004 C009 C00B C00E 0.2(4) . . . . ?
C004 C009 C00B C00H 179.7(2) . . . . ?
C004 C00C C00I C005 -1.4(4) . . . . ?
C004 C00M C00P C00E 0.3(5) . . . . ?
C005 C003 C009 C004 -0.1(4) . . . . ?
C005 C003 C009 C00B 179.3(2) . . . . ?
C005 C003 C00D C00K -179.5(3) . . . . ?
C006 N001 C00A N002 1.2(3) . . . . ?
C006 N001 C00A C005 -170.5(3) . . . . ?
C006 N001 C00G C00J -1.9(4) . . . . ?
C006 C00F C00N C00J 0.0(5) . . . . ?
C007 C00L C00Q C00R 0.0(5) . . . . ?
C007 C00O C00S C00R -1.0(5) . . . . ?
C008 N002 C00A N001 -0.6(3) . . . . ?
C008 N002 C00A C005 171.0(3) . . . . ?
C008 C006 C00F C00N 179.7(3) . . . . ?
C008 C007 C00L C00Q 179.5(3) . . . . ?
C008 C007 C00O C00S -179.0(3) . . . . ?
C009 C003 C005 C00A 178.7(2) . . . . ?
C009 C003 C005 C00I -1.9(4) . . . . ?
C009 C003 C00D C00K -0.3(4) . . . . ?
C009 C004 C00C C00I -0.5(4) . . . . ?
C009 C004 C00M C00P -1.8(4) . . . . ?
C009 C00B C00E C00P -1.8(4) . . . . ?
C009 C00B C00E C00U 178.9(3) . . . . ?
C009 C00B C00H C00K -0.3(4) . . . . ?
C009 C00B C00H C00T -179.7(3) . . . . ?
C00A N001 C006 C008 -1.2(3) . . . . ?
C00A N001 C006 C00F 178.4(2) . . . . ?
C00A N001 C00G C00J -179.1(3) . . . . ?
C00A N002 C008 C006 -0.2(3) . . . . ?
C00A N002 C008 C007 -179.7(2) . . . . ?
C00A C005 C00I C00C -177.9(3) . . . . ?
C00B C00E C00P C00M 1.5(5) . . . . ?
C00B C00E C00U C00V 0.6(5) . . . . ?
C00B C00H C00K C00D 0.1(4) . . . . ?
C00B C00H C00T C00V 1.0(5) . . . . ?
C00C C004 C009 C003 1.3(4) . . . . ?
C00C C004 C009 C00B -178.2(2) . . . . ?
C00C C004 C00M C00P 177.9(3) . . . . ?
C00D C003 C005 C00A -2.1(4) . . . . ?
C00D C003 C005 C00I 177.4(3) . . . . ?
C00D C003 C009 C004 -179.4(2) . . . . ?
C00D C003 C009 C00B 0.0(4) . . . . ?
C00E C00B C00H C00K 179.1(3) . . . . ?
C00E C00B C00H C00T -0.2(4) . . . . ?
C00E C00U C00V C00T 0.1(6) . . . . ?
C00F C006 C008 N002 -178.6(3) . . . . ?
C00F C006 C008 C007 0.8(6) . . . . ?
C00G N001 C006 C008 -179.0(2) . . . . ?
C00G N001 C006 C00F 0.6(4) . . . . ?
C00G N001 C00A N002 178.6(3) . . . . ?
C00G N001 C00A C005 7.0(5) . . . . ?
C00G C00J C00N C00F -1.4(5) . . . . ?
C00H C00B C00E C00P 178.8(3) . . . . ?
C00H C00B C00E C00U -0.5(4) . . . . ?
C00H C00T C00V C00U -0.9(6) . . . . ?
C00I C005 C00A N001 115.3(3) . . . . ?
C00I C005 C00A N002 -55.1(4) . . . . ?
C00K C00H C00T C00V -178.4(3) . . . . ?
C00L C007 C008 N002 -35.7(4) . . . . ?
C00L C007 C008 C006 145.0(3) . . . . ?
C00L C007 C00O C00S -0.2(5) . . . . ?
C00L C00Q C00R C00S -1.1(5) . . . . ?
C00M C004 C009 C003 -179.0(2) . . . . ?
C00M C004 C009 C00B 1.6(4) . . . . ?
C00M C004 C00C C00I 179.8(3) . . . . ?
C00O C007 C008 N002 143.1(3) . . . . ?
C00O C007 C008 C006 -36.3(4) . . . . ?
C00O C007 C00L C00Q 0.7(5) . . . . ?
C00P C00E C00U C00V -178.7(3) . . . . ?
C00Q C00R C00S C00O 1.6(5) . . . . ?
C00T C00H C00K C00D 179.4(3) . . . . ?
C00U C00E C00P C00M -179.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.453
_oxdiff_exptl_absorpt_empirical_full_min 0.341
_exptl_crystal_preparation       Luminescent
