# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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. 
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data_rb005a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2204406'
loop_
_audit_author_name
_audit_author_address
'Ramesh Golla'
;University of Hyderabad
India
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/1
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H24 N2 O3'
_chemical_formula_sum            'C31 H24 N2 O3'
_chemical_formula_weight         472.52
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.630(4)
_cell_length_b                   9.6103(12)
_cell_length_c                   22.543(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.585(4)
_cell_angle_gamma                90
_cell_volume                     4986.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3602
_reflns_number_total             4385
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+4.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
O3 O 0.38786(6) 0.61035(15) 0.25887(7) 0.0580(4) Uani 1 1 d . . . . .
N1 N 0.30764(8) 0.92400(19) 0.32856(9) 0.0591(5) Uani 1 1 d . . . . .
O2 O 0.58997(8) 0.7492(2) 0.62796(9) 0.0905(6) Uani 1 1 d . . . . .
C17 C 0.36415(8) 0.7809(2) 0.31351(9) 0.0470(5) Uani 1 1 d . . . . .
C19 C 0.32758(8) 0.6979(2) 0.32639(9) 0.0468(5) Uani 1 1 d . . . . .
N2 N 0.54451(9) 0.7796(2) 0.57232(10) 0.0710(6) Uani 1 1 d . . . . .
C5 C 0.46346(8) 0.6771(2) 0.38200(10) 0.0461(4) Uani 1 1 d . . . . .
C18 C 0.35063(9) 0.9160(2) 0.31562(10) 0.0545(5) Uani 1 1 d . . . . .
C6 C 0.49717(8) 0.5653(2) 0.38513(11) 0.0518(5) Uani 1 1 d . . . . .
C3 C 0.47904(9) 0.7464(2) 0.44373(10) 0.0523(5) Uani 1 1 d . . . . .
O1 O 0.51280(10) 0.8710(3) 0.56898(10) 0.1151(8) Uani 1 1 d . . . . .
C15 C 0.41287(8) 0.7274(2) 0.30938(10) 0.0491(5) Uani 1 1 d . . . . .
C4 C 0.54679(9) 0.5278(3) 0.45017(13) 0.0627(6) Uani 1 1 d . . . . .
C9 C 0.39632(9) 0.4233(2) 0.19767(12) 0.0565(5) Uani 1 1 d . . . . .
C8 C 0.42385(9) 0.5092(2) 0.26266(11) 0.0516(5) Uani 1 1 d . . . . .
C20 C 0.31991(9) 0.5554(2) 0.33017(10) 0.0569(5) Uani 1 1 d . . . . .
C7 C 0.47706(9) 0.4888(2) 0.32038(12) 0.0586(5) Uani 1 1 d . . . . .
C24 C 0.29291(9) 0.7912(2) 0.33551(10) 0.0543(5) Uani 1 1 d . . . . .
C26 C 0.31818(9) 1.0859(2) 0.42076(11) 0.0556(5) Uani 1 1 d . . . . .
C1 C 0.52834(9) 0.7057(2) 0.50731(10) 0.0536(5) Uani 1 1 d . . . . .
C2 C 0.56297(9) 0.5983(3) 0.51156(12) 0.0622(6) Uani 1 1 d . . . . .
C27 C 0.37163(11) 1.0325(3) 0.47132(12) 0.0670(6) Uani 1 1 d . . . . .
C14 C 0.35470(12) 0.4778(3) 0.13237(13) 0.0682(6) Uani 1 1 d . . . . .
C28 C 0.40028(12) 1.0731(3) 0.54173(13) 0.0708(7) Uani 1 1 d . . . . .
C16 C 0.43493(13) 0.8339(3) 0.27980(14) 0.0679(6) Uani 1 1 d . . . . .
C25 C 0.28715(13) 1.0512(3) 0.34237(12) 0.0707(7) Uani 1 1 d . . . . .
C10 C 0.41182(13) 0.2842(3) 0.20154(17) 0.0779(7) Uani 1 1 d . . . . .
C31 C 0.29256(12) 1.1797(3) 0.44123(14) 0.0686(6) Uani 1 1 d . . . . .
C21 C 0.27947(11) 0.5109(3) 0.34316(13) 0.0734(7) Uani 1 1 d . . . . .
C22 C 0.24609(12) 0.6048(4) 0.35254(15) 0.0820(8) Uani 1 1 d . . . . .
C29 C 0.37501(14) 1.1667(3) 0.56170(15) 0.0818(8) Uani 1 1 d . . . . .
C23 C 0.25168(11) 0.7451(3) 0.34881(13) 0.0734(7) Uani 1 1 d . . . . .
C13 C 0.33039(15) 0.3965(4) 0.07126(16) 0.0864(8) Uani 1 1 d . . . . .
C30 C 0.32123(15) 1.2202(3) 0.51185(16) 0.0881(9) Uani 1 1 d . . . . .
C12 C 0.34711(17) 0.2613(4) 0.0759(2) 0.0956(10) Uani 1 1 d . . . . .
C11 C 0.38711(17) 0.2055(4) 0.1405(2) 0.0966(10) Uani 1 1 d . . . . .
H7 H 0.5019(9) 0.417(2) 0.3224(11) 0.061(6) Uiso 1 1 d . . . . .
H4 H 0.5699(10) 0.448(2) 0.4533(12) 0.063(6) Uiso 1 1 d . . . . .
H3 H 0.4577(10) 0.820(2) 0.4407(12) 0.060(6) Uiso 1 1 d . . . . .
H2 H 0.5978(11) 0.575(3) 0.5568(14) 0.080(7) Uiso 1 1 d . . . . .
H10 H 0.4412(12) 0.245(3) 0.2460(16) 0.088(9) Uiso 1 1 d . . . . .
H14 H 0.3415(10) 0.571(3) 0.1267(12) 0.068(7) Uiso 1 1 d . . . . .
H13 H 0.2997(15) 0.446(4) 0.0279(19) 0.121(12) Uiso 1 1 d . . . . .
H18 H 0.3671(9) 0.999(2) 0.3112(11) 0.059(6) Uiso 1 1 d . . . . .
H20 H 0.3433(10) 0.488(2) 0.3233(12) 0.066(6) Uiso 1 1 d . . . . .
H16A H 0.4017(12) 0.861(3) 0.2315(16) 0.083(8) Uiso 1 1 d . . . . .
H22 H 0.2171(14) 0.567(3) 0.3578(17) 0.113(11) Uiso 1 1 d . . . . .
H16B H 0.4669(12) 0.789(3) 0.2781(15) 0.090(8) Uiso 1 1 d . . . . .
H16C H 0.4516(11) 0.921(3) 0.3112(14) 0.081(8) Uiso 1 1 d . . . . .
H11 H 0.3979(14) 0.106(4) 0.1437(17) 0.113(11) Uiso 1 1 d . . . . .
H12 H 0.3278(14) 0.204(4) 0.0363(18) 0.110(10) Uiso 1 1 d . . . . .
H23 H 0.2305(12) 0.814(3) 0.3524(15) 0.086(8) Uiso 1 1 d . . . . .
H28 H 0.4389(11) 1.032(3) 0.5753(13) 0.072(7) Uiso 1 1 d . . . . .
H29 H 0.3971(13) 1.204(3) 0.6131(18) 0.109(10) Uiso 1 1 d . . . . .
H27 H 0.3887(11) 0.961(3) 0.4599(14) 0.083(8) Uiso 1 1 d . . . . .
H31 H 0.2542(11) 1.222(3) 0.4055(14) 0.076(7) Uiso 1 1 d . . . . .
H25A H 0.2956(11) 1.132(3) 0.3195(15) 0.084(8) Uiso 1 1 d . . . . .
H25B H 0.2453(12) 1.047(3) 0.3201(14) 0.077(7) Uiso 1 1 d . . . . .
H30 H 0.3018(15) 1.292(4) 0.5240(18) 0.122(11) Uiso 1 1 d . . . . .
H21 H 0.2717(12) 0.414(3) 0.3462(15) 0.089(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
O3 C15 1.472(2) . ?
O3 C8 1.359(2) . ?
N1 C18 1.373(3) . ?
N1 C24 1.375(3) . ?
N1 C25 1.452(3) . ?
O2 N2 1.222(2) . ?
C17 C19 1.437(3) . ?
C17 C18 1.359(3) . ?
C17 C15 1.491(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.408(3) . ?
N2 O1 1.214(3) . ?
N2 C1 1.458(3) . ?
C5 C6 1.398(3) . ?
C5 C3 1.379(3) . ?
C5 C15 1.528(3) . ?
C18 H18 0.95(2) . ?
C6 C4 1.391(3) . ?
C6 C7 1.443(3) . ?
C3 C1 1.379(3) . ?
C3 H3 0.90(2) . ?
C15 C16 1.521(3) . ?
C4 C2 1.375(3) . ?
C4 H4 0.97(2) . ?
C9 C8 1.475(3) . ?
C9 C14 1.375(3) . ?
C9 C10 1.391(4) . ?
C8 C7 1.333(3) . ?
C20 C21 1.371(3) . ?
C20 H20 0.98(2) . ?
C7 H7 0.96(2) . ?
C24 C23 1.400(3) . ?
C26 C27 1.372(3) . ?
C26 C25 1.514(3) . ?
C26 C31 1.374(3) . ?
C1 C2 1.374(3) . ?
C2 H2 0.96(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.95(3) . ?
C14 C13 1.391(4) . ?
C14 H14 0.95(2) . ?
C28 C29 1.359(4) . ?
C28 H28 0.98(2) . ?
C16 H16A 0.99(3) . ?
C16 H16B 1.00(3) . ?
C16 H16C 1.03(3) . ?
C25 H25A 1.03(3) . ?
C25 H25B 0.98(3) . ?
C10 C11 1.375(4) . ?
C10 H10 0.95(3) . ?
C31 C30 1.385(4) . ?
C31 H31 1.00(3) . ?
C21 C22 1.388(4) . ?
C21 H21 0.96(3) . ?
C22 C23 1.365(4) . ?
C22 H22 0.95(3) . ?
C29 C30 1.374(4) . ?
C29 H29 1.03(3) . ?
C23 H23 0.92(3) . ?
C13 C12 1.363(5) . ?
C13 H13 0.99(4) . ?
C30 H30 1.00(4) . ?
C12 C11 1.361(5) . ?
C12 H12 0.93(3) . ?
C11 H11 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
C8 O3 C15 118.91(15) . . ?
C18 N1 C24 108.52(17) . . ?
C18 N1 C25 125.4(2) . . ?
C24 N1 C25 125.6(2) . . ?
C19 C17 C15 125.52(17) . . ?
C18 C17 C19 106.59(18) . . ?
C18 C17 C15 127.3(2) . . ?
C20 C19 C17 134.79(19) . . ?
C20 C19 C24 118.5(2) . . ?
C24 C19 C17 106.69(18) . . ?
O2 N2 C1 119.0(2) . . ?
O1 N2 O2 122.2(2) . . ?
O1 N2 C1 118.72(18) . . ?
C6 C5 C15 119.08(17) . . ?
C3 C5 C6 119.52(18) . . ?
C3 C5 C15 121.22(17) . . ?
N1 C18 H18 119.9(13) . . ?
C17 C18 N1 110.4(2) . . ?
C17 C18 H18 129.7(13) . . ?
C5 C6 C7 117.88(18) . . ?
C4 C6 C5 119.5(2) . . ?
C4 C6 C7 122.5(2) . . ?
C5 C3 C1 119.3(2) . . ?
C5 C3 H3 118.5(14) . . ?
C1 C3 H3 122.1(15) . . ?
O3 C15 C17 104.94(15) . . ?
O3 C15 C5 110.30(15) . . ?
O3 C15 C16 107.81(17) . . ?
C17 C15 C5 111.36(15) . . ?
C17 C15 C16 112.93(18) . . ?
C16 C15 C5 109.36(17) . . ?
C6 C4 H4 120.3(13) . . ?
C2 C4 C6 121.0(2) . . ?
C2 C4 H4 118.6(13) . . ?
C14 C9 C8 121.1(2) . . ?
C14 C9 C10 118.6(2) . . ?
C10 C9 C8 120.3(2) . . ?
O3 C8 C9 112.39(17) . . ?
C7 C8 O3 122.71(18) . . ?
C7 C8 C9 124.85(19) . . ?
C19 C20 H20 119.8(13) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.9(13) . . ?
C6 C7 H7 117.0(13) . . ?
C8 C7 C6 120.78(19) . . ?
C8 C7 H7 121.9(13) . . ?
N1 C24 C19 107.84(18) . . ?
N1 C24 C23 130.2(2) . . ?
C23 C24 C19 122.0(2) . . ?
C27 C26 C25 122.8(2) . . ?
C27 C26 C31 119.0(2) . . ?
C31 C26 C25 118.2(2) . . ?
C3 C1 N2 118.9(2) . . ?
C2 C1 N2 118.75(19) . . ?
C2 C1 C3 122.3(2) . . ?
C4 C2 H2 122.1(16) . . ?
C1 C2 C4 118.3(2) . . ?
C1 C2 H2 119.6(16) . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 121.0(16) . . ?
C28 C27 H27 117.6(16) . . ?
C9 C14 C13 120.4(3) . . ?
C9 C14 H14 122.4(15) . . ?
C13 C14 H14 117.2(15) . . ?
C27 C28 H28 117.3(14) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 123.0(14) . . ?
C15 C16 H16A 107.8(15) . . ?
C15 C16 H16B 107.5(16) . . ?
C15 C16 H16C 112.5(15) . . ?
H16A C16 H16B 112(2) . . ?
H16A C16 H16C 109(2) . . ?
H16B C16 H16C 108(2) . . ?
N1 C25 C26 113.55(18) . . ?
N1 C25 H25A 107.7(15) . . ?
N1 C25 H25B 110.2(15) . . ?
C26 C25 H25A 106.3(16) . . ?
C26 C25 H25B 110.8(15) . . ?
H25A C25 H25B 108(2) . . ?
C9 C10 H10 119.9(17) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0(18) . . ?
C26 C31 C30 119.8(3) . . ?
C26 C31 H31 120.8(15) . . ?
C30 C31 H31 119.3(15) . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 123.9(17) . . ?
C22 C21 H21 114.9(17) . . ?
C21 C22 H22 117(2) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 122(2) . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.6(18) . . ?
C30 C29 H29 119.4(17) . . ?
C24 C23 H23 115.2(18) . . ?
C22 C23 C24 117.3(2) . . ?
C22 C23 H23 127.4(17) . . ?
C14 C13 H13 113(2) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 127(2) . . ?
C31 C30 H30 117(2) . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 122(2) . . ?
C13 C12 H12 120(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 119(2) . . ?
C10 C11 H11 120(2) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119(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
O3 C8 C7 C6 6.3(3) . . . . ?
N1 C24 C23 C22 179.5(2) . . . . ?
O2 N2 C1 C3 -175.7(2) . . . . ?
O2 N2 C1 C2 4.0(3) . . . . ?
C17 C19 C20 C21 -179.3(2) . . . . ?
C17 C19 C24 N1 0.0(2) . . . . ?
C17 C19 C24 C23 179.71(18) . . . . ?
C19 C17 C18 N1 -0.4(2) . . . . ?
C19 C17 C15 O3 50.6(2) . . . . ?
C19 C17 C15 C5 -68.7(2) . . . . ?
C19 C17 C15 C16 167.76(18) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 C24 C23 C22 -0.1(3) . . . . ?
N2 C1 C2 C4 178.9(2) . . . . ?
C5 C6 C4 C2 0.5(3) . . . . ?
C5 C6 C7 C8 -10.7(3) . . . . ?
C5 C3 C1 N2 179.97(18) . . . . ?
C5 C3 C1 C2 0.3(3) . . . . ?
C18 N1 C24 C19 -0.2(2) . . . . ?
C18 N1 C24 C23 -179.9(2) . . . . ?
C18 N1 C25 C26 -92.4(3) . . . . ?
C18 C17 C19 C20 179.1(2) . . . . ?
C18 C17 C19 C24 0.2(2) . . . . ?
C18 C17 C15 O3 -139.01(19) . . . . ?
C18 C17 C15 C5 101.7(2) . . . . ?
C18 C17 C15 C16 -21.8(3) . . . . ?
C6 C5 C3 C1 1.3(3) . . . . ?
C6 C5 C15 O3 31.1(2) . . . . ?
C6 C5 C15 C17 147.17(18) . . . . ?
C6 C5 C15 C16 -87.3(2) . . . . ?
C6 C4 C2 C1 1.0(4) . . . . ?
C3 C5 C6 C4 -1.7(3) . . . . ?
C3 C5 C6 C7 175.38(19) . . . . ?
C3 C5 C15 O3 -153.86(17) . . . . ?
C3 C5 C15 C17 -37.8(3) . . . . ?
C3 C5 C15 C16 87.7(2) . . . . ?
C3 C1 C2 C4 -1.4(3) . . . . ?
O1 N2 C1 C3 2.9(3) . . . . ?
O1 N2 C1 C2 -177.3(2) . . . . ?
C15 O3 C8 C9 -163.36(16) . . . . ?
C15 O3 C8 C7 19.1(3) . . . . ?
C15 C17 C19 C20 -8.8(3) . . . . ?
C15 C17 C19 C24 172.28(16) . . . . ?
C15 C17 C18 N1 -172.23(17) . . . . ?
C15 C5 C6 C4 173.46(19) . . . . ?
C15 C5 C6 C7 -9.5(3) . . . . ?
C15 C5 C3 C1 -173.75(18) . . . . ?
C4 C6 C7 C8 166.3(2) . . . . ?
C9 C8 C7 C6 -170.93(19) . . . . ?
C9 C14 C13 C12 0.9(4) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C8 O3 C15 C17 -155.97(16) . . . . ?
C8 O3 C15 C5 -35.9(2) . . . . ?
C8 O3 C15 C16 83.4(2) . . . . ?
C8 C9 C14 C13 178.1(2) . . . . ?
C8 C9 C10 C11 -178.3(2) . . . . ?
C20 C19 C24 N1 -179.12(16) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C7 C6 C4 C2 -176.4(2) . . . . ?
C24 N1 C18 C17 0.4(2) . . . . ?
C24 N1 C25 C26 78.5(3) . . . . ?
C24 C19 C20 C21 -0.5(3) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C26 C31 C30 C29 -0.3(4) . . . . ?
C27 C26 C25 N1 20.5(4) . . . . ?
C27 C26 C31 C30 0.9(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C14 C9 C8 O3 30.0(3) . . . . ?
C14 C9 C8 C7 -152.5(2) . . . . ?
C14 C9 C10 C11 2.2(4) . . . . ?
C14 C13 C12 C11 0.8(5) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C25 N1 C18 C17 172.53(19) . . . . ?
C25 N1 C24 C19 -172.35(18) . . . . ?
C25 N1 C24 C23 8.0(3) . . . . ?
C25 C26 C27 C28 175.9(3) . . . . ?
C25 C26 C31 C30 -176.2(3) . . . . ?
C10 C9 C8 O3 -149.5(2) . . . . ?
C10 C9 C8 C7 28.0(3) . . . . ?
C10 C9 C14 C13 -2.4(4) . . . . ?
C31 C26 C27 C28 -1.1(4) . . . . ?
C31 C26 C25 N1 -162.4(2) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C13 C12 C11 C10 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_RB61
_database_code_depnum_ccdc_archive 'CCDC 2209520'
loop_
_audit_author_name
_audit_author_address
'Ramesh Golla'
;University of Hyderabad
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_chemical_formula_moiety         'C32 H24 Br N'
_chemical_formula_sum            'C32 H24 Br N'
_chemical_formula_weight         502.46
_chemical_oxdiff_formula         'C H N O Br'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1848(2)
_cell_length_b                   9.7094(2)
_cell_length_c                   14.2815(2)
_cell_angle_alpha                95.361(2)
_cell_angle_beta                 92.618(1)
_cell_angle_gamma                109.065(2)
_cell_volume                     1194.55(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    299.5
_cell_measurement_theta_max      24.6170
_cell_measurement_theta_min      2.2290
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.3968
_exptl_crystal_description       block
_exptl_crystal_F_000             515.6167
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28272
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.5
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  36.00   0.50    7.69    --   16.22 -30.00 -30.00  184
  2  ω     18.00  48.00   0.50    7.69    --   16.22 -94.00 -60.00   60
  3  ω    -35.00  11.00   0.50    7.69    --   16.22 -94.00 -60.00   92
  4  ω    -37.00  22.00   0.50    7.69    --  -14.97 -94.00 -30.00  118
  5  ω    -64.00  90.00   0.50    7.69    --   16.22 -13.00  12.00  308
  6  ω    -11.00  85.00   0.50    7.69    --   16.22  61.00  60.00  192
  7  ω    -37.00  22.00   0.50    7.69    --  -14.97 -94.00 120.00  118
  8  ω     10.00  54.00   0.50    7.69    --   16.22-125.00 150.00   88
  9  ω    -37.00  22.00   0.50    7.69    --  -14.97 -94.00  90.00  118
 10  ω    -64.00  90.00   0.50    7.69    --   16.22 -13.00  12.00  308
 11  ω    -37.00  22.00   0.50    7.69    --  -14.97 -94.00-120.00  118
 12  ω      1.00  27.00   0.50    7.69    --   16.22  13.00-175.00   52
 13  ω    -10.00  90.00   0.50    7.69    --   16.22  30.00-150.00  200
 14  ω    -41.00  59.00   0.50    7.69    --  -14.97  30.00 -90.00  200
 15  ω    -69.00 -10.00   0.50    7.69    --  -14.97 125.00-120.00  118
 16  ω    -89.00  65.00   0.50    7.69    --  -14.97  13.00-175.00  308
 17  ω    -85.00  13.00   0.50    7.69    --  -14.97 -61.00   0.00  196
 18  ω    -95.00  59.00   0.50    7.69    --  -14.97 -13.00  12.00  308
 19  ω    -69.00 -10.00   0.50    7.69    --  -14.97 125.00 120.00  118
 20  ω    -69.00 -10.00   0.50    7.69    --  -14.97 125.00 150.00  118
 21  ω    -85.00  10.00   0.50    7.69    --  -14.97 -45.00-120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0815881000
_diffrn_orient_matrix_UB_12      -0.0300213000
_diffrn_orient_matrix_UB_13      -0.0004301000
_diffrn_orient_matrix_UB_21      -0.0040793000
_diffrn_orient_matrix_UB_22      0.0715970000
_diffrn_orient_matrix_UB_23      0.0095894000
_diffrn_orient_matrix_UB_31      -0.0068449000
_diffrn_orient_matrix_UB_32      0.0051426000
_diffrn_orient_matrix_UB_33      -0.0491190000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3396
_reflns_number_total             4208
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3856
_refine_diff_density_min         -0.4829
_refine_diff_density_rms         0.0723
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             9.1162
_refine_ls_goodness_of_fit_ref   1.0381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.0381
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.4775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0823
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C1(H1), C8(H8), C7(H7), C17(H17), C31(H31), C22(H22), C10(H10),
 C30(H30), C27(H27), C18(H18), C14(H14), C20(H20), C28(H28), C29(H29), C12(H12),
  C19(H19), C13(H13), C11(H11)
2.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Br1 Br 0.22427(3) 0.78081(3) 1.06067(2) 0.06244(13) Uani 1.000000 .
N1 N 0.4203(2) 0.3909(2) 0.85446(13) 0.0379(5) Uani 1.000000 .
C4 C 0.3970(2) 0.5227(2) 0.88076(15) 0.0337(5) Uani 1.000000 .
C5 C 0.3106(2) 0.5604(3) 0.95139(15) 0.0358(5) Uani 1.000000 .
C2 C 0.5544(3) 0.5488(3) 0.75828(16) 0.0381(5) Uani 1.000000 .
C25 C 0.6482(3) 0.6088(3) 0.68032(16) 0.0401(6) Uani 1.000000 .
C3 C 0.4832(3) 0.6243(3) 0.82208(16) 0.0368(5) Uani 1.000000 .
C6 C 0.3222(3) 0.7066(3) 0.96223(16) 0.0415(6) Uani 1.000000 .
C16 C 0.8000(3) 0.6021(3) 0.67137(17) 0.0415(6) Uani 1.000000 .
C9 C 0.1965(3) 0.1594(2) 0.84395(17) 0.0399(6) Uani 1.000000 .
C24 C 0.5864(3) 0.6731(3) 0.61529(16) 0.0427(6) Uani 1.000000 .
H24 H 0.4884(3) 0.6790(3) 0.62269(16) 0.0513(7) Uiso 1.000000 R
C15 C 0.3553(3) 0.2488(2) 0.88818(17) 0.0427(6) Uani 1.000000 .
H15a H 0.4244(3) 0.1932(2) 0.87625(17) 0.0513(7) Uiso 1.000000 R
H15b H 0.3506(3) 0.2635(2) 0.95594(17) 0.0513(7) Uiso 1.000000 R
C1 C 0.5132(3) 0.4094(3) 0.78081(16) 0.0419(6) Uani 1.000000 .
H1 H 0.5439(3) 0.3357(3) 0.75033(16) 0.0503(7) Uiso 1.000000 R
C23 C 0.6645(3) 0.7312(3) 0.53714(17) 0.0451(6) Uani 1.000000 .
C32 C 0.2102(3) 0.4499(3) 1.00900(17) 0.0480(6) Uani 1.000000 .
H32a H 0.1545(14) 0.3617(7) 0.9686(3) 0.0720(10) Uiso 1.000000 GR
H32b H 0.2738(3) 0.4280(13) 1.0567(7) 0.0720(10) Uiso 1.000000 GR
H32c H 0.1383(13) 0.4895(7) 1.0384(9) 0.0720(10) Uiso 1.000000 GR
C8 C 0.4875(3) 0.7698(3) 0.83696(17) 0.0450(6) Uani 1.000000 .
H8 H 0.5438(3) 0.8384(3) 0.79947(17) 0.0540(7) Uiso 1.000000 R
C7 C 0.4085(3) 0.8105(3) 0.90694(18) 0.0493(7) Uani 1.000000 .
H7 H 0.4122(3) 0.9075(3) 0.91788(18) 0.0592(8) Uiso 1.000000 R
C21 C 0.8803(3) 0.6608(3) 0.59367(18) 0.0499(7) Uani 1.000000 .
C26 C 0.5882(3) 0.7979(3) 0.46898(17) 0.0497(7) Uani 1.000000 .
C17 C 0.8764(3) 0.5444(3) 0.73726(19) 0.0539(7) Uani 1.000000 .
H17 H 0.8255(3) 0.5057(3) 0.78859(19) 0.0647(8) Uiso 1.000000 R
C31 C 0.4285(3) 0.7445(3) 0.44923(18) 0.0547(7) Uani 1.000000 .
H31 H 0.3695(3) 0.6654(3) 0.47840(18) 0.0657(8) Uiso 1.000000 R
C22 C 0.8084(3) 0.7223(3) 0.52814(18) 0.0547(7) Uani 1.000000 .
H22 H 0.8610(3) 0.7583(3) 0.47671(18) 0.0656(9) Uiso 1.000000 R
C10 C 0.1334(3) 0.1933(3) 0.7638(2) 0.0571(7) Uani 1.000000 .
H10 H 0.1870(3) 0.2774(3) 0.7373(2) 0.0686(9) Uiso 1.000000 R
C30 C 0.3565(4) 0.8066(4) 0.3873(2) 0.0682(9) Uani 1.000000 .
H30 H 0.2496(4) 0.7698(4) 0.3754(2) 0.0818(10) Uiso 1.000000 R
C27 C 0.6727(4) 0.9148(3) 0.4230(2) 0.0659(8) Uani 1.000000 .
H27 H 0.7797(4) 0.9525(3) 0.4344(2) 0.0791(10) Uiso 1.000000 R
C18 C 1.0231(3) 0.5438(4) 0.7275(2) 0.0686(9) Uani 1.000000 .
H18 H 1.0718(3) 0.5062(4) 0.7721(2) 0.0824(10) Uiso 1.000000 R
C14 C 0.1134(3) 0.0351(3) 0.8824(2) 0.0665(8) Uani 1.000000 .
H14 H 0.1531(3) 0.0109(3) 0.9372(2) 0.0798(10) Uiso 1.000000 R
C20 C 1.0316(3) 0.6564(4) 0.5854(2) 0.0717(9) Uani 1.000000 .
H20 H 1.0848(3) 0.6930(4) 0.5343(2) 0.0861(11) Uiso 1.000000 R
C28 C 0.5981(5) 0.9761(3) 0.3599(2) 0.0800(10) Uani 1.000000 .
H28 H 0.6553(5) 1.0539(3) 0.3291(2) 0.0960(13) Uiso 1.000000 R
C29 C 0.4411(5) 0.9220(4) 0.3434(2) 0.0801(10) Uani 1.000000 .
H29 H 0.3915(5) 0.9639(4) 0.3019(2) 0.0961(12) Uiso 1.000000 R
C12 C -0.0877(4) -0.0194(4) 0.7595(3) 0.0824(11) Uani 1.000000 .
H12 H -0.1822(4) -0.0804(4) 0.7302(3) 0.0988(13) Uiso 1.000000 R
C19 C 1.1002(4) 0.6001(4) 0.6501(2) 0.0802(10) Uani 1.000000 .
H19 H 1.1999(4) 0.5987(4) 0.6433(2) 0.0963(12) Uiso 1.000000 R
C13 C -0.0292(4) -0.0541(3) 0.8397(3) 0.0873(11) Uani 1.000000 .
H13 H -0.0848(4) -0.1378(3) 0.8659(3) 0.1048(13) Uiso 1.000000 R
C11 C -0.0086(4) 0.1037(4) 0.7224(2) 0.0773(10) Uani 1.000000 .
H11 H -0.0503(4) 0.1282(4) 0.6684(2) 0.0927(11) Uiso 1.000000 R


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
Br1 C6 1.912(2) . ?
N1 C4 1.385(3) . ?
N1 C15 1.451(3) . ?
N1 C1 1.373(3) . ?
C4 C5 1.406(3) . ?
C4 C3 1.417(3) . ?
C5 C6 1.381(3) . ?
C5 C32 1.505(3) . ?
C2 C25 1.484(3) . ?
C2 C3 1.428(3) . ?
C2 C1 1.356(3) . ?
C25 C16 1.428(3) . ?
C25 C24 1.366(3) . ?
C3 C8 1.396(3) . ?
C6 C7 1.398(3) . ?
C16 C21 1.421(3) . ?
C16 C17 1.410(3) . ?
C9 C15 1.506(3) . ?
C9 C10 1.374(3) . ?
C9 C14 1.378(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.416(3) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C1 H1 0.9300 . ?
C23 C26 1.487(4) . ?
C23 C22 1.363(4) . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.364(3) . ?
C7 H7 0.9300 . ?
C21 C22 1.405(4) . ?
C21 C20 1.414(4) . ?
C26 C31 1.392(4) . ?
C26 C27 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.375(4) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.364(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.348(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(5) . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.360(5) . ?
C12 C11 1.349(5) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 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
C15 N1 C4 130.23(19) . . ?
C1 N1 C4 108.34(18) . . ?
C1 N1 C15 121.28(19) . . ?
C5 C4 N1 130.5(2) . . ?
C3 C4 N1 106.60(19) . . ?
C3 C4 C5 122.9(2) . . ?
C6 C5 C4 114.6(2) . . ?
C32 C5 C4 122.8(2) . . ?
C32 C5 C6 122.6(2) . . ?
C3 C2 C25 127.0(2) . . ?
C1 C2 C25 127.0(2) . . ?
C1 C2 C3 105.9(2) . . ?
C16 C25 C2 122.4(2) . . ?
C24 C25 C2 118.4(2) . . ?
C24 C25 C16 119.2(2) . . ?
C2 C3 C4 107.9(2) . . ?
C8 C3 C4 118.8(2) . . ?
C8 C3 C2 133.2(2) . . ?
C5 C6 Br1 120.48(18) . . ?
C7 C6 Br1 115.47(18) . . ?
C7 C6 C5 124.0(2) . . ?
C21 C16 C25 118.4(2) . . ?
C17 C16 C25 123.4(2) . . ?
C17 C16 C21 118.2(2) . . ?
C10 C9 C15 122.4(2) . . ?
C14 C9 C15 119.1(2) . . ?
C14 C9 C10 118.4(2) . . ?
H24 C24 C25 118.49(14) . . ?
C23 C24 C25 123.0(2) . . ?
C23 C24 H24 118.49(15) . . ?
C9 C15 N1 114.63(19) . . ?
H15a C15 N1 108.61(12) . . ?
H15a C15 C9 108.61(12) . . ?
H15b C15 N1 108.61(12) . . ?
H15b C15 C9 108.61(13) . . ?
H15b C15 H15a 107.6 . . ?
C2 C1 N1 111.2(2) . . ?
H1 C1 N1 124.40(13) . . ?
H1 C1 C2 124.40(14) . . ?
C26 C23 C24 119.6(2) . . ?
C22 C23 C24 117.4(2) . . ?
C22 C23 C26 122.9(2) . . ?
H32a C32 C5 109.5 . . ?
H32b C32 C5 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C5 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H8 C8 C3 120.25(13) . . ?
C7 C8 C3 119.5(2) . . ?
C7 C8 H8 120.25(15) . . ?
C8 C7 C6 120.1(2) . . ?
H7 C7 C6 119.95(14) . . ?
H7 C7 C8 119.95(15) . . ?
C22 C21 C16 119.5(2) . . ?
C20 C21 C16 118.5(3) . . ?
C20 C21 C22 122.0(3) . . ?
C31 C26 C23 120.6(2) . . ?
C27 C26 C23 121.6(3) . . ?
C27 C26 C31 117.8(3) . . ?
H17 C17 C16 119.23(14) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.23(18) . . ?
H31 C31 C26 119.44(16) . . ?
C30 C31 C26 121.1(3) . . ?
C30 C31 H31 119.4(2) . . ?
C21 C22 C23 122.4(2) . . ?
H22 C22 C23 118.78(15) . . ?
H22 C22 C21 118.78(14) . . ?
H10 C10 C9 119.73(15) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7(2) . . ?
H30 C30 C31 119.8(2) . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8(2) . . ?
H27 C27 C26 119.80(19) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8(2) . . ?
H18 C18 C17 120.11(18) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.11(19) . . ?
H14 C14 C9 119.84(17) . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 119.8(2) . . ?
H20 C20 C21 119.38(18) . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.38(18) . . ?
H28 C28 C27 120.0(2) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0(2) . . ?
C28 C29 C30 120.3(3) . . ?
H29 C29 C30 119.9(2) . . ?
H29 C29 C28 119.9(2) . . ?
C13 C12 H12 120.0(2) . . ?
C11 C12 H12 120.0(2) . . ?
C11 C12 C13 120.0(3) . . ?
C20 C19 C18 120.7(3) . . ?
H19 C19 C18 119.64(19) . . ?
H19 C19 C20 119.64(18) . . ?
C12 C13 C14 120.0(3) . . ?
H13 C13 C14 120.0(2) . . ?
H13 C13 C12 120.0(2) . . ?
C12 C11 C10 120.6(3) . . ?
H11 C11 C10 119.7(2) . . ?
H11 C11 C12 119.7(2) . . ?

loop_
_atom_type.symbol
_atom_type.scat_dispersion_real
_atom_type.scat_dispersion_imag
_atom_type.scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_c
_atom_type.scat_source
_atom_type.scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.726
