# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ss_305
_database_code_depnum_ccdc_archive 'CCDC 2233013'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        C30H24N4O
_chemical_formula_moiety         'C30 H24 N4 O'
_chemical_formula_sum            'C30 H24 N4 O'
_chemical_formula_weight         456.53
_chemical_melting_point          ?
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'

_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                   15.231(2)
_cell_length_b                   8.7746(10)
_cell_length_c                   18.051(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.917(14)
_cell_angle_gamma                90
_cell_volume                     2360.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1169
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      18.9390
_cell_measurement_theta_min      2.6170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.867
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_temperature      298.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 120.00   0.30    5.00    --   29.89  54.00-180.00  630
  2  ω    -69.00 120.00   0.30    5.00    --   29.89  54.00-150.00  630
  3  ω    -69.00  27.00   0.30    5.00    --   29.89  54.00   0.00  320
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0288347000
_diffrn_orient_matrix_UB_12      -0.0274403000
_diffrn_orient_matrix_UB_13      0.0332794000
_diffrn_orient_matrix_UB_21      -0.0352100000
_diffrn_orient_matrix_UB_22      0.0076511000
_diffrn_orient_matrix_UB_23      0.0200910000
_diffrn_orient_matrix_UB_31      -0.0139604000
_diffrn_orient_matrix_UB_32      -0.0756228000
_diffrn_orient_matrix_UB_33      -0.0100710000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-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                1931
_reflns_number_total             8213
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3211
_refine_ls_R_factor_gt           0.1101
_refine_ls_restrained_S_all      0.928
_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)+(0.1863P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.4230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C23(H23), C14(H14), C15(H15), C25(H25), C9(H9), C28(H28), C26(H26),
 C24(H24), C11(H11), C27(H27), C12(H12), C17(H17), C5(H5), C21(H21), C7(H7),
 C18(H18), C20(H20), C19(H19), C8(H8), C6(H6)
;
_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
N3 N 0.1462(2) 0.2923(3) 0.90122(19) 0.0776(9) Uani 1 1 d . . . . .
H3 H 0.1902 0.3552 0.9055 0.093 Uiso 1 1 calc R U . . .
N4 N 0.1961(2) 0.5054(4) 1.00341(19) 0.0780(9) Uani 1 1 d . . . . .
O1 O 0.0706(2) 0.1136(4) 0.8238(2) 0.1124(12) Uani 1 1 d . . . . .
N1 N 0.3703(3) 0.3596(4) 0.4899(2) 0.0906(11) Uani 1 1 d . . . . .
N2 N 0.4320(3) 0.2674(4) 0.4919(2) 0.0916(11) Uani 1 1 d . . . . .
C22 C 0.0988(2) 0.2985(4) 0.9597(2) 0.0683(10) Uani 1 1 d . . . . .
C29 C 0.1291(2) 0.4140(4) 1.0159(2) 0.0679(10) Uani 1 1 d . . . . .
C10 C 0.2422(3) 0.3537(4) 0.6770(2) 0.0719(11) Uani 1 1 d . . . . .
C13 C 0.3301(3) 0.3505(5) 0.5556(2) 0.0790(11) Uani 1 1 d . . . . .
C4 C 0.2185(3) 0.5091(4) 0.7870(2) 0.0740(11) Uani 1 1 d . . . . .
C30 C 0.0882(3) 0.4287(4) 1.0786(2) 0.0748(11) Uani 1 1 d . . . . .
C3 C 0.1931(3) 0.3613(4) 0.7420(2) 0.0773(11) Uani 1 1 d . . . . .
H3A H 0.1291 0.3691 0.7191 0.093 Uiso 1 1 calc R U . . .
C23 C 0.0295(3) 0.2050(4) 0.9687(3) 0.0788(11) Uani 1 1 d . . . . .
H23 H 0.0090 0.1301 0.9328 0.095 Uiso 1 1 calc R U . . .
C1 C 0.1337(3) 0.2031(4) 0.8391(3) 0.0814(12) Uani 1 1 d . . . . .
C14 C 0.2569(3) 0.4401(5) 0.5543(3) 0.0834(12) Uani 1 1 d . . . . .
H14 H 0.2362 0.5018 0.5124 0.100 Uiso 1 1 calc R U . . .
C15 C 0.2133(3) 0.4411(5) 0.6136(3) 0.0820(12) Uani 1 1 d . . . . .
H15 H 0.1629 0.5025 0.6108 0.098 Uiso 1 1 calc R U . . .
C25 C 0.0168(3) 0.3288(5) 1.0849(3) 0.0886(13) Uani 1 1 d . . . . .
H25 H -0.0112 0.3372 1.1259 0.106 Uiso 1 1 calc R U . . .
C9 C 0.1560(3) 0.6237(4) 0.7841(2) 0.0823(12) Uani 1 1 d . . . . .
H9 H 0.0983 0.6092 0.7557 0.099 Uiso 1 1 calc R U . . .
C28 C 0.2241(3) 0.6142(5) 1.0538(3) 0.0855(12) Uani 1 1 d . . . . .
H28 H 0.2692 0.6796 1.0456 0.103 Uiso 1 1 calc R U . . .
C26 C 0.1207(3) 0.5448(5) 1.1305(3) 0.0887(13) Uani 1 1 d . . . . .
H26 H 0.0957 0.5597 1.1728 0.106 Uiso 1 1 calc R U . . .
C24 C -0.0105(3) 0.2214(5) 1.0315(3) 0.0872(13) Uani 1 1 d . . . . .
H24 H -0.0572 0.1565 1.0365 0.105 Uiso 1 1 calc R U . . .
C11 C 0.3176(3) 0.2612(5) 0.6793(3) 0.0889(13) Uani 1 1 d . . . . .
H11 H 0.3386 0.2004 0.7214 0.107 Uiso 1 1 calc R U . . .
C2 C 0.2041(3) 0.2192(5) 0.7904(3) 0.0874(13) Uani 1 1 d . . . . .
H2A H 0.2632 0.2204 0.8232 0.105 Uiso 1 1 calc R U . . .
H2B H 0.2009 0.1307 0.7577 0.105 Uiso 1 1 calc R U . . .
C27 C 0.1885(3) 0.6349(5) 1.1188(3) 0.0907(13) Uani 1 1 d . . . . .
H27 H 0.2115 0.7103 1.1537 0.109 Uiso 1 1 calc R U . . .
C16 C 0.4740(3) 0.2831(6) 0.4255(3) 0.0841(12) Uani 1 1 d . . . . .
C12 C 0.3614(3) 0.2601(5) 0.6186(3) 0.0899(13) Uani 1 1 d . . . . .
H12 H 0.4116 0.1987 0.6204 0.108 Uiso 1 1 calc R U . . .
C17 C 0.5226(3) 0.1618(5) 0.4109(3) 0.0900(13) Uani 1 1 d . . . . .
H17 H 0.5270 0.0760 0.4417 0.108 Uiso 1 1 calc R U . . .
C5 C 0.3027(3) 0.5312(5) 0.8289(3) 0.0900(13) Uani 1 1 d . . . . .
H5 H 0.3454 0.4545 0.8313 0.108 Uiso 1 1 calc R U . . .
C21 C 0.4677(3) 0.4119(6) 0.3807(3) 0.0984(14) Uani 1 1 d . . . . .
H21 H 0.4342 0.4955 0.3902 0.118 Uiso 1 1 calc R U . . .
C7 C 0.2633(5) 0.7778(6) 0.8641(3) 0.1148(19) Uani 1 1 d . . . . .
H7 H 0.2791 0.8685 0.8901 0.138 Uiso 1 1 calc R U . . .
C18 C 0.5655(3) 0.1640(7) 0.3511(3) 0.1028(15) Uani 1 1 d . . . . .
H18 H 0.5983 0.0795 0.3414 0.123 Uiso 1 1 calc R U . . .
C20 C 0.5126(4) 0.4135(7) 0.3213(3) 0.1054(16) Uani 1 1 d . . . . .
H20 H 0.5103 0.5000 0.2912 0.127 Uiso 1 1 calc R U . . .
C19 C 0.5606(4) 0.2875(7) 0.3064(3) 0.1051(16) Uani 1 1 d . . . . .
H19 H 0.5894 0.2882 0.2657 0.126 Uiso 1 1 calc R U . . .
C8 C 0.1769(4) 0.7596(5) 0.8222(3) 0.1031(16) Uani 1 1 d . . . . .
H8 H 0.1343 0.8364 0.8199 0.124 Uiso 1 1 calc R U . . .
C6 C 0.3259(4) 0.6643(7) 0.8678(3) 0.1097(17) Uani 1 1 d . . . . .
H6 H 0.3836 0.6775 0.8964 0.132 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
N3 H3 0.8600 . ?
N3 C22 1.398(5) . ?
N3 C1 1.348(5) . ?
N4 C29 1.353(5) . ?
N4 C28 1.326(5) . ?
O1 C1 1.229(5) . ?
N1 N2 1.234(4) . ?
N1 C13 1.445(5) . ?
N2 C16 1.478(6) . ?
C22 C29 1.440(5) . ?
C22 C23 1.373(5) . ?
C29 C30 1.406(5) . ?
C10 C3 1.517(5) . ?
C10 C15 1.372(6) . ?
C10 C11 1.400(5) . ?
C13 C14 1.360(6) . ?
C13 C12 1.388(6) . ?
C4 C3 1.537(5) . ?
C4 C9 1.378(5) . ?
C4 C5 1.363(6) . ?
C30 C25 1.420(6) . ?
C30 C26 1.403(6) . ?
C3 H3A 0.9800 . ?
C3 C2 1.512(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(6) . ?
C1 C2 1.527(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(6) . ?
C15 H15 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.351(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.403(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.351(6) . ?
C24 H24 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.395(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C27 H27 0.9300 . ?
C16 C17 1.354(6) . ?
C16 C21 1.381(6) . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.372(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(8) . ?
C7 C6 1.371(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.344(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(7) . ?
C19 H19 0.9300 . ?
C8 H8 0.9300 . ?
C6 H6 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
C22 N3 H3 114.9 . . ?
C1 N3 H3 114.9 . . ?
C1 N3 C22 130.2(3) . . ?
C28 N4 C29 117.3(4) . . ?
N2 N1 C13 112.9(4) . . ?
N1 N2 C16 111.7(4) . . ?
N3 C22 C29 114.8(3) . . ?
C23 C22 N3 126.5(4) . . ?
C23 C22 C29 118.7(4) . . ?
N4 C29 C22 116.3(4) . . ?
N4 C29 C30 123.7(4) . . ?
C30 C29 C22 120.0(4) . . ?
C15 C10 C3 119.7(4) . . ?
C15 C10 C11 118.0(4) . . ?
C11 C10 C3 122.3(4) . . ?
C14 C13 N1 116.0(4) . . ?
C14 C13 C12 119.1(4) . . ?
C12 C13 N1 124.9(4) . . ?
C9 C4 C3 120.0(4) . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 C9 118.8(4) . . ?
C29 C30 C25 118.8(4) . . ?
C26 C30 C29 116.7(4) . . ?
C26 C30 C25 124.5(4) . . ?
C10 C3 C4 109.6(3) . . ?
C10 C3 H3A 106.5 . . ?
C4 C3 H3A 106.5 . . ?
C2 C3 C10 113.4(3) . . ?
C2 C3 C4 113.9(3) . . ?
C2 C3 H3A 106.5 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
N3 C1 C2 115.5(4) . . ?
O1 C1 N3 121.8(4) . . ?
O1 C1 C2 122.7(4) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 121.5(4) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C30 C25 H25 119.9 . . ?
C24 C25 C30 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C4 C9 H9 119.2 . . ?
C4 C9 C8 121.7(5) . . ?
C8 C9 H9 119.2 . . ?
N4 C28 H28 118.6 . . ?
N4 C28 C27 122.8(4) . . ?
C27 C28 H28 118.6 . . ?
C30 C26 H26 120.1 . . ?
C27 C26 C30 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 H24 119.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C3 C2 C1 113.7(4) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C17 C16 N2 115.5(4) . . ?
C17 C16 C21 120.3(4) . . ?
C21 C16 N2 124.2(4) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C16 C21 H21 120.8 . . ?
C16 C21 C20 118.4(5) . . ?
C20 C21 H21 120.8 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C9 C8 C7 117.8(5) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?

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
N3 C22 C29 N4 2.9(4) . . . . ?
N3 C22 C29 C30 -178.3(3) . . . . ?
N3 C22 C23 C24 178.2(3) . . . . ?
N3 C1 C2 C3 -76.7(5) . . . . ?
N4 C29 C30 C25 178.4(3) . . . . ?
N4 C29 C30 C26 -0.6(5) . . . . ?
N4 C28 C27 C26 -2.3(7) . . . . ?
O1 C1 C2 C3 104.4(5) . . . . ?
N1 N2 C16 C17 -161.3(4) . . . . ?
N1 N2 C16 C21 20.2(6) . . . . ?
N1 C13 C14 C15 -179.8(4) . . . . ?
N1 C13 C12 C11 179.4(4) . . . . ?
N2 N1 C13 C14 -174.8(3) . . . . ?
N2 N1 C13 C12 6.2(6) . . . . ?
N2 C16 C17 C18 -179.3(4) . . . . ?
N2 C16 C21 C20 178.1(4) . . . . ?
C22 N3 C1 O1 3.8(6) . . . . ?
C22 N3 C1 C2 -175.1(4) . . . . ?
C22 C29 C30 C25 -0.4(5) . . . . ?
C22 C29 C30 C26 -179.4(3) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C29 N4 C28 C27 1.4(6) . . . . ?
C29 C22 C23 C24 -0.2(5) . . . . ?
C29 C30 C25 C24 0.3(6) . . . . ?
C29 C30 C26 C27 -0.4(6) . . . . ?
C10 C3 C2 C1 -161.8(3) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C13 N1 N2 C16 -177.9(3) . . . . ?
C13 C14 C15 C10 0.9(6) . . . . ?
C4 C3 C2 C1 72.0(5) . . . . ?
C4 C9 C8 C7 -0.1(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C30 C25 C24 C23 -0.3(6) . . . . ?
C30 C26 C27 C28 1.7(6) . . . . ?
C3 C10 C15 C14 178.6(4) . . . . ?
C3 C10 C11 C12 -178.9(4) . . . . ?
C3 C4 C9 C8 -178.4(4) . . . . ?
C3 C4 C5 C6 178.6(4) . . . . ?
C23 C22 C29 N4 -178.5(3) . . . . ?
C23 C22 C29 C30 0.3(5) . . . . ?
C1 N3 C22 C29 -177.4(4) . . . . ?
C1 N3 C22 C23 4.1(6) . . . . ?
C14 C13 C12 C11 0.4(6) . . . . ?
C15 C10 C3 C4 -76.2(4) . . . . ?
C15 C10 C3 C2 155.3(4) . . . . ?
C15 C10 C11 C12 0.3(6) . . . . ?
C25 C30 C26 C27 -179.3(4) . . . . ?
C9 C4 C3 C10 110.2(4) . . . . ?
C9 C4 C3 C2 -121.6(4) . . . . ?
C9 C4 C5 C6 0.0(6) . . . . ?
C28 N4 C29 C22 178.9(3) . . . . ?
C28 N4 C29 C30 0.1(5) . . . . ?
C26 C30 C25 C24 179.2(4) . . . . ?
C11 C10 C3 C4 103.0(4) . . . . ?
C11 C10 C3 C2 -25.5(5) . . . . ?
C11 C10 C15 C14 -0.7(6) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C16 C21 C20 C19 1.5(7) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C17 C16 C21 C20 -0.3(7) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C5 C4 C3 C10 -68.4(5) . . . . ?
C5 C4 C3 C2 59.7(5) . . . . ?
C5 C4 C9 C8 0.3(6) . . . . ?
C21 C16 C17 C18 -0.7(7) . . . . ?
C21 C20 C19 C18 -1.6(7) . . . . ?
C8 C7 C6 C5 0.5(8) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?

_olex2_submission_original_sample_id 'ss 305'
_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 1.867
_oxdiff_exptl_absorpt_empirical_full_min 0.535
