# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_rn_bp_bds110_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2361185'
loop_
_audit_author_name
_audit_author_address
'Ramalingam Natarajan'
;CSIR Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        RN_BP_BDS110
_chemical_formula_moiety         'C35 H27 N3, 1[CH2Cl2]'
_chemical_formula_sum            'C36 H29 Cl2 N3'
_chemical_formula_weight         574.52
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.137(2)
_cell_length_b                   11.456(3)
_cell_length_c                   13.238(3)
_cell_angle_alpha                113.447(9)
_cell_angle_beta                 91.736(10)
_cell_angle_gamma                95.668(10)
_cell_volume                     1399.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8922
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      4.24
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8586.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45395
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.414
_diffrn_reflns_theta_min         4.237
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX3_IMuS Diamond_Photon III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_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                4430
_reflns_number_total             4889
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2(Sheldrick 2014)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.033
_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)+(0.1459P)²+0.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2120
_refine_special_details          'solvent mask applied'
_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:
 C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C36(H36), C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_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
N1 N 0.67990(15) 0.87941(15) 0.43441(12) 0.0555(4) Uani 1 1 d . . . . .
N2 N 0.47956(15) 0.81006(15) 0.34645(12) 0.0559(4) Uani 1 1 d . . . . .
N3 N -0.01470(15) 0.54769(17) 0.15522(14) 0.0624(4) Uani 1 1 d . . . . .
C1 C 1.0158(2) 1.0898(3) 0.3772(3) 0.0897(8) Uani 1 1 d . . . . .
H1 H 1.093570 1.106500 0.422224 0.108 Uiso 1 1 calc R U . . .
C36 C 1.0126(2) 1.1319(2) 0.2946(2) 0.0765(6) Uani 1 1 d . . . . .
H36 H 1.087943 1.176239 0.282239 0.092 Uiso 1 1 calc R U . . .
C3 C 0.8971(3) 1.1082(3) 0.2302(2) 0.0928(8) Uani 1 1 d . . . . .
H3 H 0.893312 1.137576 0.174154 0.111 Uiso 1 1 calc R U . . .
C4 C 0.7855(2) 1.0405(3) 0.2478(2) 0.0890(8) Uani 1 1 d . . . . .
H4 H 0.707452 1.025723 0.203519 0.107 Uiso 1 1 calc R U . . .
C5 C 0.78772(17) 0.99479(17) 0.32960(14) 0.0546(4) Uani 1 1 d . . . . .
C6 C 0.9042(2) 1.0223(2) 0.3947(2) 0.0758(6) Uani 1 1 d . . . . .
H6 H 0.908228 0.994978 0.451958 0.091 Uiso 1 1 calc R U . . .
C7 C 0.67218(17) 0.91959(17) 0.34955(14) 0.0531(4) Uani 1 1 d . . . . .
C8 C 0.54875(18) 0.87756(18) 0.29376(15) 0.0563(4) Uani 1 1 d . . . . .
C9 C 0.48681(18) 0.8858(2) 0.19497(16) 0.0617(5) Uani 1 1 d . . . . .
C10 C 0.4161(2) 0.9863(3) 0.2038(2) 0.0830(7) Uani 1 1 d . . . . .
H10 H 0.409122 1.050377 0.273170 0.100 Uiso 1 1 calc R U . . .
C11 C 0.3560(3) 0.9935(3) 0.1125(3) 0.1051(10) Uani 1 1 d . . . . .
H11 H 0.308645 1.061519 0.119752 0.126 Uiso 1 1 calc R U . . .
C12 C 0.3669(3) 0.8990(4) 0.0109(3) 0.1088(12) Uani 1 1 d . . . . .
H12 H 0.326163 0.902781 -0.051499 0.131 Uiso 1 1 calc R U . . .
C13 C 0.4371(3) 0.7989(4) -0.0002(2) 0.1021(10) Uani 1 1 d . . . . .
H13 H 0.444420 0.735728 -0.069907 0.123 Uiso 1 1 calc R U . . .
C14 C 0.4971(2) 0.7915(3) 0.09210(19) 0.0817(7) Uani 1 1 d . . . . .
H14 H 0.544059 0.723182 0.084564 0.098 Uiso 1 1 calc R U . . .
C15 C 0.56391(17) 0.81390(17) 0.43080(14) 0.0546(4) Uani 1 1 d . . . . .
C16 C 0.53232(19) 0.75003(18) 0.50534(15) 0.0586(5) Uani 1 1 d . . . . .
C17 C 0.6351(2) 0.7021(2) 0.54352(18) 0.0696(5) Uani 1 1 d . . . . .
H17 H 0.719674 0.708280 0.519411 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6119(3) 0.6454(3) 0.6169(2) 0.0822(7) Uani 1 1 d . . . . .
H18 H 0.680956 0.613718 0.642031 0.099 Uiso 1 1 calc R U . . .
C19 C 0.4879(3) 0.6357(3) 0.6527(2) 0.0875(7) Uani 1 1 d . . . . .
H19 H 0.473007 0.597892 0.702429 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3864(3) 0.6813(3) 0.6159(2) 0.0859(7) Uani 1 1 d . . . . .
H20 H 0.302145 0.673535 0.640191 0.103 Uiso 1 1 calc R U . . .
C21 C 0.4069(2) 0.7391(2) 0.54242(17) 0.0711(6) Uani 1 1 d . . . . .
H21 H 0.336835 0.770431 0.518101 0.085 Uiso 1 1 calc R U . . .
C22 C 0.34798(17) 0.74358(19) 0.30772(15) 0.0560(4) Uani 1 1 d . . . . .
C23 C 0.24032(19) 0.8154(2) 0.32383(17) 0.0649(5) Uani 1 1 d . . . . .
H23 H 0.253691 0.903029 0.366850 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1145(2) 0.7575(2) 0.27660(18) 0.0665(5) Uani 1 1 d . . . . .
H24 H 0.043064 0.805030 0.286326 0.080 Uiso 1 1 calc R U . . .
C25 C 0.09838(17) 0.62678(19) 0.21448(16) 0.0575(4) Uani 1 1 d . . . . .
C26 C 0.20502(17) 0.55256(18) 0.20149(14) 0.0535(4) Uani 1 1 d . . . . .
C27 C 0.33135(17) 0.61336(18) 0.24795(15) 0.0547(4) Uani 1 1 d . . . . .
H27 H 0.403271 0.566500 0.238620 0.066 Uiso 1 1 calc R U . . .
C28 C 0.15257(18) 0.42215(19) 0.13246(15) 0.0575(4) Uani 1 1 d . . . . .
C29 C 0.2079(2) 0.3073(2) 0.09075(19) 0.0713(5) Uani 1 1 d . . . . .
H29 H 0.296213 0.304365 0.109704 0.086 Uiso 1 1 calc R U . . .
C30 C 0.1285(3) 0.1973(2) 0.0203(2) 0.0829(7) Uani 1 1 d . . . . .
H30 H 0.164240 0.119988 -0.008416 0.099 Uiso 1 1 calc R U . . .
C31 C -0.0033(3) 0.2011(2) -0.0078(2) 0.0830(7) Uani 1 1 d . . . . .
H31 H -0.053773 0.126020 -0.056063 0.100 Uiso 1 1 calc R U . . .
C32 C -0.0623(2) 0.3132(2) 0.03370(18) 0.0718(6) Uani 1 1 d . . . . .
H32 H -0.151150 0.314763 0.015142 0.086 Uiso 1 1 calc R U . . .
C33 C 0.01774(18) 0.4239(2) 0.10468(15) 0.0595(5) Uani 1 1 d . . . . .
C34 C -0.14493(19) 0.5885(2) 0.1470(2) 0.0731(6) Uani 1 1 d . . . . .
H34A H -0.187144 0.537731 0.073642 0.088 Uiso 1 1 calc R U . . .
H34B H -0.133082 0.677361 0.156326 0.088 Uiso 1 1 calc R U . . .
C35 C -0.2352(3) 0.5757(3) 0.2307(3) 0.1029(9) Uani 1 1 d . . . . .
H35A H -0.237120 0.491222 0.229441 0.154 Uiso 1 1 calc R U . . .
H35B H -0.323289 0.589729 0.213295 0.154 Uiso 1 1 calc R U . . .
H35C H -0.202894 0.638049 0.302834 0.154 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
N1 C7 1.376(2) . ?
N1 C15 1.320(2) . ?
N2 C8 1.389(2) . ?
N2 C15 1.370(2) . ?
N2 C22 1.438(2) . ?
N3 C25 1.387(2) . ?
N3 C33 1.385(3) . ?
N3 C34 1.458(3) . ?
C1 H1 0.9300 . ?
C1 C36 1.359(3) . ?
C1 C6 1.385(3) . ?
C36 H36 0.9300 . ?
C36 C3 1.365(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 C6 1.372(3) . ?
C5 C7 1.478(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(2) . ?
C8 C9 1.474(3) . ?
C9 C10 1.383(3) . ?
C9 C14 1.375(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.469(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(3) . ?
C22 C27 1.372(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 C26 1.413(3) . ?
C26 C27 1.392(2) . ?
C26 C28 1.441(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(3) . ?
C28 C33 1.409(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.500(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N1 C7 106.61(15) . . ?
C8 N2 C22 122.84(15) . . ?
C15 N2 C8 106.83(15) . . ?
C15 N2 C22 130.17(16) . . ?
C25 N3 C34 125.72(18) . . ?
C33 N3 C25 108.28(16) . . ?
C33 N3 C34 126.01(17) . . ?
C36 C1 H1 119.7 . . ?
C36 C1 C6 120.5(2) . . ?
C6 C1 H1 119.7 . . ?
C1 C36 H36 120.5 . . ?
C1 C36 C3 119.0(2) . . ?
C3 C36 H36 120.5 . . ?
C36 C3 H3 119.8 . . ?
C36 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C7 123.25(17) . . ?
C6 C5 C4 117.00(19) . . ?
C6 C5 C7 119.75(17) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.7(2) . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C5 120.36(15) . . ?
C8 C7 N1 109.63(16) . . ?
C8 C7 C5 130.00(16) . . ?
N2 C8 C9 120.19(16) . . ?
C7 C8 N2 105.92(16) . . ?
C7 C8 C9 133.81(17) . . ?
C10 C9 C8 121.1(2) . . ?
C14 C9 C8 120.0(2) . . ?
C14 C9 C10 118.9(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.7(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N1 C15 N2 111.01(16) . . ?
N1 C15 C16 124.03(16) . . ?
N2 C15 C16 124.93(16) . . ?
C17 C16 C15 118.00(18) . . ?
C21 C16 C15 123.36(19) . . ?
C21 C16 C17 118.61(19) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C23 C22 N2 118.77(17) . . ?
C27 C22 N2 119.72(17) . . ?
C27 C22 C23 121.27(17) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.87(19) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.80(19) . . ?
C25 C24 H24 121.1 . . ?
N3 C25 C26 109.08(17) . . ?
C24 C25 N3 129.09(18) . . ?
C24 C25 C26 121.83(17) . . ?
C25 C26 C28 106.64(16) . . ?
C27 C26 C25 119.26(17) . . ?
C27 C26 C28 133.99(17) . . ?
C22 C27 C26 118.89(17) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C26 133.71(18) . . ?
C29 C28 C33 119.74(18) . . ?
C33 C28 C26 106.53(17) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(2) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 121.5 . . ?
C31 C32 C33 117.0(2) . . ?
C33 C32 H32 121.5 . . ?
N3 C33 C28 109.45(16) . . ?
N3 C33 C32 128.81(19) . . ?
C32 C33 C28 121.7(2) . . ?
N3 C34 H34A 108.9 . . ?
N3 C34 H34B 108.9 . . ?
N3 C34 C35 113.5(2) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 N2 0.1(2) . . . . ?
N1 C7 C8 C9 -176.6(2) . . . . ?
N1 C15 C16 C17 -31.6(3) . . . . ?
N1 C15 C16 C21 146.1(2) . . . . ?
N2 C8 C9 C10 92.0(2) . . . . ?
N2 C8 C9 C14 -87.0(2) . . . . ?
N2 C15 C16 C17 146.0(2) . . . . ?
N2 C15 C16 C21 -36.3(3) . . . . ?
N2 C22 C23 C24 172.13(18) . . . . ?
N2 C22 C27 C26 -173.45(15) . . . . ?
N3 C25 C26 C27 175.81(15) . . . . ?
N3 C25 C26 C28 -1.0(2) . . . . ?
C1 C36 C3 C4 -0.9(4) . . . . ?
C36 C1 C6 C5 0.5(4) . . . . ?
C36 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C3 C4 C5 C7 -178.5(2) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C4 C5 C7 N1 -178.4(2) . . . . ?
C4 C5 C7 C8 2.5(3) . . . . ?
C5 C7 C8 N2 179.23(18) . . . . ?
C5 C7 C8 C9 2.5(4) . . . . ?
C6 C1 C36 C3 0.9(4) . . . . ?
C6 C5 C7 N1 1.4(3) . . . . ?
C6 C5 C7 C8 -177.7(2) . . . . ?
C7 N1 C15 N2 -0.3(2) . . . . ?
C7 N1 C15 C16 177.67(17) . . . . ?
C7 C5 C6 C1 178.4(2) . . . . ?
C7 C8 C9 C10 -91.7(3) . . . . ?
C7 C8 C9 C14 89.3(3) . . . . ?
C8 N2 C15 N1 0.3(2) . . . . ?
C8 N2 C15 C16 -177.60(17) . . . . ?
C8 N2 C22 C23 -74.2(2) . . . . ?
C8 N2 C22 C27 100.3(2) . . . . ?
C8 C9 C10 C11 -178.8(2) . . . . ?
C8 C9 C14 C13 179.1(2) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C9 -0.5(4) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
C15 N1 C7 C5 -179.13(16) . . . . ?
C15 N1 C7 C8 0.1(2) . . . . ?
C15 N2 C8 C7 -0.2(2) . . . . ?
C15 N2 C8 C9 177.01(18) . . . . ?
C15 N2 C22 C23 111.2(2) . . . . ?
C15 N2 C22 C27 -74.3(3) . . . . ?
C15 C16 C17 C18 177.6(2) . . . . ?
C15 C16 C21 C20 -177.7(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C16 0.4(4) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C22 N2 C8 C7 -175.94(16) . . . . ?
C22 N2 C8 C9 1.3(3) . . . . ?
C22 N2 C15 N1 175.60(17) . . . . ?
C22 N2 C15 C16 -2.3(3) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
C23 C24 C25 N3 -176.93(19) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C24 C25 C26 C27 -3.2(3) . . . . ?
C24 C25 C26 C28 -179.97(18) . . . . ?
C25 N3 C33 C28 0.8(2) . . . . ?
C25 N3 C33 C32 -177.42(19) . . . . ?
C25 N3 C34 C35 -93.7(3) . . . . ?
C25 C26 C27 C22 1.8(3) . . . . ?
C25 C26 C28 C29 179.7(2) . . . . ?
C25 C26 C28 C33 1.4(2) . . . . ?
C26 C28 C29 C30 -176.6(2) . . . . ?
C26 C28 C33 N3 -1.3(2) . . . . ?
C26 C28 C33 C32 177.00(17) . . . . ?
C27 C22 C23 C24 -2.3(3) . . . . ?
C27 C26 C28 C29 3.6(4) . . . . ?
C27 C26 C28 C33 -174.69(19) . . . . ?
C28 C26 C27 C22 177.45(19) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C28 C33 N3 -179.89(17) . . . . ?
C29 C28 C33 C32 -1.6(3) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C31 C32 C33 N3 178.4(2) . . . . ?
C31 C32 C33 C28 0.4(3) . . . . ?
C33 N3 C25 C24 179.1(2) . . . . ?
C33 N3 C25 C26 0.1(2) . . . . ?
C33 N3 C34 C35 86.8(3) . . . . ?
C33 C28 C29 C30 1.5(3) . . . . ?
C34 N3 C25 C24 -0.5(3) . . . . ?
C34 N3 C25 C26 -179.38(17) . . . . ?
C34 N3 C33 C28 -179.72(18) . . . . ?
C34 N3 C33 C32 2.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 121.5 59.9 '2 CH2Cl2'
2 0.500 0.500 0.000 28.7 7.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_rn_bp_bds110_2_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.955 Why?
RESPONSE: The crystal belongs to triclinic system and diffracted poorly. 
No reflection was removed by intention.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlomethane-hexane'
