# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mo_vs_ms_04_0ma
_database_code_depnum_ccdc_archive 'CCDC 2304012'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-10-27 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 Br N2'
_chemical_formula_sum            'C38 H29 Br N2'
_chemical_formula_weight         593.54
_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'
Br Br -0.2901 2.4595 '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                   12.521(10)
_cell_length_b                   24.47(2)
_cell_length_c                   9.614(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.93(3)
_cell_angle_gamma                90
_cell_volume                     2935(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.7580.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.0388
_exptl_crystal_size_mid          0.0188
_exptl_crystal_size_min          0.0068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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           1.4
_diffrn_source_power             0.07
_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                2885
_reflns_number_total             6448
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.010
_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)+(0.0693P)²+0.3414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1752
_refine_special_details          ?
_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:
 C35(H35A,H35B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C21(H21), C23(H23), C4(H4), C17(H17), C20(H20), C18(H18),
 C3(H3), C1(H1), C11(H11), C14(H14), C31(H31), C2(H2), C12(H12), C13(H13),
 C34(H34), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C)
;
_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
Br1 Br 0.74447(4) 0.27111(2) 0.35960(6) 0.0970(3) Uani 1 1 d . . . . .
N1 N 0.5793(2) 0.50420(11) 0.6809(3) 0.0543(8) Uani 1 1 d . . . . .
N2 N 0.6704(2) 0.55099(12) 0.5284(3) 0.0533(8) Uani 1 1 d . . . . .
C15 C 0.6384(3) 0.49971(13) 0.5725(4) 0.0492(9) Uani 1 1 d . . . . .
C22 C 0.7209(3) 0.56422(14) 0.4024(4) 0.0498(9) Uani 1 1 d . . . . .
C27 C 0.6563(3) 0.57093(14) 0.2807(4) 0.0494(9) Uani 1 1 d . . . . .
H27 H 0.582851 0.564994 0.279785 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8748(3) 0.58742(14) 0.2852(5) 0.0557(10) Uani 1 1 d . . . . .
C10 C 0.5720(3) 0.55909(14) 0.7078(4) 0.0516(9) Uani 1 1 d . . . . .
C26 C 0.7004(3) 0.58660(14) 0.1586(4) 0.0516(9) Uani 1 1 d . . . . .
H26 H 0.657014 0.590990 0.075894 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8099(3) 0.59557(14) 0.1620(4) 0.0501(9) Uani 1 1 d . . . . .
C16 C 0.6655(3) 0.44650(14) 0.5141(4) 0.0509(9) Uani 1 1 d . . . . .
C9 C 0.6276(3) 0.58897(14) 0.6163(4) 0.0551(10) Uani 1 1 d . . . . .
C5 C 0.5128(3) 0.58471(15) 0.8124(4) 0.0546(10) Uani 1 1 d . . . . .
C7 C 0.5784(3) 0.67359(15) 0.7269(4) 0.0618(11) Uani 1 1 d . . . . .
C19 C 0.7107(3) 0.34210(16) 0.4208(5) 0.0633(11) Uani 1 1 d . . . . .
C21 C 0.6328(3) 0.40032(15) 0.5830(5) 0.0619(11) Uani 1 1 d . . . . .
H21 H 0.595158 0.404497 0.661627 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8301(3) 0.57123(14) 0.4056(4) 0.0590(10) Uani 1 1 d . . . . .
H23 H 0.873371 0.565168 0.487698 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8765(3) 0.61451(15) 0.0523(5) 0.0643(12) Uani 1 1 d . . . . .
C4 C 0.4518(3) 0.55411(16) 0.9026(4) 0.0627(11) Uani 1 1 d . . . . .
H4 H 0.449329 0.516249 0.894590 0.075 Uiso 1 1 calc R U . . .
C8 C 0.6351(3) 0.64764(15) 0.6229(4) 0.0606(11) Uani 1 1 d . . . . .
C6 C 0.5157(3) 0.64212(16) 0.8215(4) 0.0620(11) Uani 1 1 d . . . . .
C17 C 0.7216(3) 0.43817(16) 0.3970(4) 0.0630(11) Uani 1 1 d . . . . .
H17 H 0.745099 0.468321 0.349220 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6549(3) 0.34843(15) 0.5375(5) 0.0667(11) Uani 1 1 d . . . . .
H20 H 0.632475 0.317970 0.584979 0.080 Uiso 1 1 calc R U . . .
C18 C 0.7432(3) 0.38669(16) 0.3500(4) 0.0674(11) Uani 1 1 d . . . . .
H18 H 0.779787 0.382192 0.270547 0.081 Uiso 1 1 calc R U . . .
C3 C 0.3964(3) 0.57949(18) 1.0016(5) 0.0742(12) Uani 1 1 d . . . . .
H3 H 0.357516 0.558838 1.060814 0.089 Uiso 1 1 calc R U . . .
C1 C 0.4562(4) 0.66650(18) 0.9246(5) 0.0787(13) Uani 1 1 d . . . . .
H1 H 0.455862 0.704368 0.932834 0.094 Uiso 1 1 calc R U . . .
C11 C 0.6966(4) 0.67983(17) 0.5375(5) 0.0765(13) Uani 1 1 d . . . . .
H11 H 0.732659 0.663267 0.468084 0.092 Uiso 1 1 calc R U . . .
C14 C 0.5859(4) 0.73090(17) 0.7380(5) 0.0795(13) Uani 1 1 d . . . . .
H14 H 0.547508 0.748757 0.803087 0.095 Uiso 1 1 calc R U . . .
C31 C 0.8481(4) 0.63100(17) -0.0849(5) 0.0805(14) Uani 1 1 d . . . . .
H31 H 0.777454 0.628735 -0.123004 0.097 Uiso 1 1 calc R U . . .
C29 C 0.9819(3) 0.61745(17) 0.1090(6) 0.0797(14) Uani 1 1 d . . . . .
C28 C 0.9916(3) 0.60056(19) 0.2615(6) 0.0817(14) Uani 1 1 d . . . . .
C2 C 0.3986(4) 0.6357(2) 1.0129(5) 0.0809(13) Uani 1 1 d . . . . .
H2 H 0.361370 0.652952 1.080113 0.097 Uiso 1 1 calc R U . . .
C12 C 0.7035(4) 0.73587(18) 0.5563(6) 0.0912(16) Uani 1 1 d . . . . .
H12 H 0.745882 0.756535 0.501358 0.109 Uiso 1 1 calc R U . . .
C13 C 0.6480(5) 0.76122(18) 0.6559(6) 0.0906(16) Uani 1 1 d . . . . .
H13 H 0.652708 0.798905 0.667480 0.109 Uiso 1 1 calc R U . . .
C34 C 1.0611(4) 0.6371(2) 0.0283(9) 0.115(2) Uani 1 1 d . . . . .
H34 H 1.132388 0.638609 0.064300 0.138 Uiso 1 1 calc R U . . .
C32 C 0.9274(6) 0.6508(2) -0.1626(7) 0.113(2) Uani 1 1 d . . . . .
H32 H 0.910210 0.661944 -0.254250 0.136 Uiso 1 1 calc R U . . .
C33 C 1.0312(6) 0.6540(2) -0.1056(9) 0.124(3) Uani 1 1 d . . . . .
H33 H 1.083180 0.668067 -0.159187 0.149 Uiso 1 1 calc R U . . .
C35 C 1.0646(4) 0.5510(3) 0.2937(8) 0.119(2) Uani 1 1 d . . . . .
H35A H 1.137394 0.561113 0.277575 0.143 Uiso 1 1 calc R U . . .
H35B H 1.063833 0.542173 0.391998 0.143 Uiso 1 1 calc R U . . .
C37 C 1.0338(4) 0.6481(3) 0.3626(7) 0.125(2) Uani 1 1 d . . . . .
H37A H 1.031250 0.635759 0.458181 0.149 Uiso 1 1 calc R U . . .
H37B H 1.108230 0.655175 0.348161 0.149 Uiso 1 1 calc R U . . .
C38 C 0.9738(5) 0.6996(3) 0.3451(8) 0.150(3) Uani 1 1 d . . . . .
H38A H 0.976651 0.712678 0.251308 0.224 Uiso 1 1 calc R U . . .
H38B H 1.005170 0.726325 0.409460 0.224 Uiso 1 1 calc R U . . .
H38C H 0.900522 0.693573 0.363072 0.224 Uiso 1 1 calc R U . . .
C36 C 1.0362(6) 0.5025(3) 0.2134(7) 0.148(3) Uani 1 1 d . . . . .
H36A H 0.993517 0.512543 0.129592 0.222 Uiso 1 1 calc R U . . .
H36B H 0.996010 0.478306 0.267658 0.222 Uiso 1 1 calc R U . . .
H36C H 1.100248 0.484484 0.189601 0.222 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
Br1 C19 1.894(4) . ?
N1 C15 1.333(5) . ?
N1 C10 1.372(4) . ?
N2 C15 1.395(4) . ?
N2 C22 1.450(5) . ?
N2 C9 1.394(5) . ?
C15 C16 1.469(5) . ?
C22 C27 1.374(5) . ?
C22 C23 1.376(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.394(5) . ?
C24 C25 1.392(5) . ?
C24 C23 1.387(5) . ?
C24 C28 1.533(5) . ?
C10 C9 1.378(5) . ?
C10 C5 1.443(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.386(5) . ?
C25 C30 1.474(5) . ?
C16 C21 1.389(5) . ?
C16 C17 1.392(5) . ?
C9 C8 1.440(5) . ?
C5 C4 1.417(5) . ?
C5 C6 1.408(5) . ?
C7 C8 1.424(5) . ?
C7 C6 1.469(6) . ?
C7 C14 1.409(5) . ?
C19 C20 1.380(6) . ?
C19 C18 1.367(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.379(5) . ?
C23 H23 0.9300 . ?
C30 C31 1.396(6) . ?
C30 C29 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(5) . ?
C8 C11 1.413(5) . ?
C6 C1 1.422(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(5) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.373(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(7) . ?
C29 C28 1.517(7) . ?
C29 C34 1.396(7) . ?
C28 C35 1.535(7) . ?
C28 C37 1.578(8) . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(7) . ?
C13 H13 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.373(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(9) . ?
C33 H33 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.442(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.470(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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 C10 106.2(3) . . ?
C15 N2 C22 127.8(3) . . ?
C9 N2 C15 106.3(3) . . ?
C9 N2 C22 125.1(3) . . ?
N1 C15 N2 110.9(3) . . ?
N1 C15 C16 122.3(3) . . ?
N2 C15 C16 126.8(3) . . ?
C27 C22 N2 118.1(3) . . ?
C27 C22 C23 121.1(4) . . ?
C23 C22 N2 120.8(3) . . ?
C22 C27 H27 119.9 . . ?
C22 C27 C26 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C25 C24 C28 109.8(4) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 C28 130.0(4) . . ?
N1 C10 C9 110.7(3) . . ?
N1 C10 C5 127.1(3) . . ?
C9 C10 C5 122.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C24 C25 C30 109.2(3) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 C30 130.7(4) . . ?
C21 C16 C15 116.8(3) . . ?
C21 C16 C17 117.2(3) . . ?
C17 C16 C15 126.0(3) . . ?
N2 C9 C8 131.7(4) . . ?
C10 C9 N2 106.0(3) . . ?
C10 C9 C8 122.4(4) . . ?
C4 C5 C10 122.2(3) . . ?
C6 C5 C10 117.7(4) . . ?
C6 C5 C4 120.1(4) . . ?
C8 C7 C6 121.7(3) . . ?
C14 C7 C8 117.6(4) . . ?
C14 C7 C6 120.7(4) . . ?
C20 C19 Br1 119.8(3) . . ?
C18 C19 Br1 119.6(3) . . ?
C18 C19 C20 120.6(4) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.5(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C31 C30 C25 130.8(4) . . ?
C29 C30 C25 108.2(4) . . ?
C29 C30 C31 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C7 C8 C9 116.2(4) . . ?
C11 C8 C9 124.5(4) . . ?
C11 C8 C7 119.3(4) . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 C1 116.7(4) . . ?
C1 C6 C7 123.5(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.1 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C6 C1 H1 118.9 . . ?
C2 C1 C6 122.1(4) . . ?
C2 C1 H1 118.9 . . ?
C8 C11 H11 119.8 . . ?
C12 C11 C8 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C7 C14 H14 118.9 . . ?
C13 C14 C7 122.1(5) . . ?
C13 C14 H14 118.9 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.4(5) . . ?
C32 C31 H31 120.8 . . ?
C30 C29 C28 111.2(4) . . ?
C30 C29 C34 119.8(5) . . ?
C34 C29 C28 128.9(5) . . ?
C24 C28 C35 111.3(4) . . ?
C24 C28 C37 109.6(4) . . ?
C29 C28 C24 101.7(4) . . ?
C29 C28 C35 114.0(5) . . ?
C29 C28 C37 112.9(4) . . ?
C35 C28 C37 107.3(5) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C29 C34 H34 120.8 . . ?
C33 C34 C29 118.4(6) . . ?
C33 C34 H34 120.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 122.1(5) . . ?
C32 C33 H33 119.0 . . ?
C28 C35 H35A 108.5 . . ?
C28 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C28 115.3(5) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C28 C37 H37A 108.5 . . ?
C28 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 C28 114.9(5) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Br1 C19 C20 C21 178.5(3) . . . . ?
Br1 C19 C18 C17 -178.0(3) . . . . ?
N1 C15 C16 C21 -4.3(5) . . . . ?
N1 C15 C16 C17 176.3(4) . . . . ?
N1 C10 C9 N2 0.5(4) . . . . ?
N1 C10 C9 C8 -178.8(3) . . . . ?
N1 C10 C5 C4 -0.5(6) . . . . ?
N1 C10 C5 C6 -179.5(4) . . . . ?
N2 C15 C16 C21 174.2(3) . . . . ?
N2 C15 C16 C17 -5.2(6) . . . . ?
N2 C22 C27 C26 176.5(3) . . . . ?
N2 C22 C23 C24 -175.7(3) . . . . ?
N2 C9 C8 C7 178.9(4) . . . . ?
N2 C9 C8 C11 -3.2(7) . . . . ?
C15 N1 C10 C9 -0.5(4) . . . . ?
C15 N1 C10 C5 177.5(3) . . . . ?
C15 N2 C22 C27 82.9(4) . . . . ?
C15 N2 C22 C23 -98.7(4) . . . . ?
C15 N2 C9 C10 -0.3(4) . . . . ?
C15 N2 C9 C8 178.8(4) . . . . ?
C15 C16 C21 C20 -179.5(4) . . . . ?
C15 C16 C17 C18 -180.0(4) . . . . ?
C22 N2 C15 N1 -169.7(3) . . . . ?
C22 N2 C15 C16 11.7(6) . . . . ?
C22 N2 C9 C10 169.8(3) . . . . ?
C22 N2 C9 C8 -11.1(6) . . . . ?
C22 C27 C26 C25 -0.4(5) . . . . ?
C27 C22 C23 C24 2.6(5) . . . . ?
C27 C26 C25 C24 1.8(5) . . . . ?
C27 C26 C25 C30 -176.9(4) . . . . ?
C24 C25 C30 C31 -175.8(4) . . . . ?
C24 C25 C30 C29 0.4(4) . . . . ?
C24 C28 C35 C36 58.4(7) . . . . ?
C24 C28 C37 C38 -59.9(7) . . . . ?
C10 N1 C15 N2 0.3(4) . . . . ?
C10 N1 C15 C16 179.0(3) . . . . ?
C10 C9 C8 C7 -2.1(6) . . . . ?
C10 C9 C8 C11 175.8(4) . . . . ?
C10 C5 C4 C3 179.8(4) . . . . ?
C10 C5 C6 C7 -0.4(5) . . . . ?
C10 C5 C6 C1 179.6(3) . . . . ?
C26 C25 C30 C31 3.0(7) . . . . ?
C26 C25 C30 C29 179.2(4) . . . . ?
C25 C24 C23 C22 -1.1(5) . . . . ?
C25 C24 C28 C29 0.5(4) . . . . ?
C25 C24 C28 C35 -121.4(5) . . . . ?
C25 C24 C28 C37 120.2(4) . . . . ?
C25 C30 C31 C32 175.4(4) . . . . ?
C25 C30 C29 C28 -0.1(5) . . . . ?
C25 C30 C29 C34 -176.8(4) . . . . ?
C16 C21 C20 C19 -0.1(6) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C9 N2 C15 N1 0.0(4) . . . . ?
C9 N2 C15 C16 -178.6(3) . . . . ?
C9 N2 C22 C27 -85.0(4) . . . . ?
C9 N2 C22 C23 93.4(4) . . . . ?
C9 C10 C5 C4 177.2(3) . . . . ?
C9 C10 C5 C6 -1.8(5) . . . . ?
C9 C8 C11 C12 -176.5(4) . . . . ?
C5 C10 C9 N2 -177.6(3) . . . . ?
C5 C10 C9 C8 3.2(6) . . . . ?
C5 C4 C3 C2 0.8(6) . . . . ?
C5 C6 C1 C2 0.6(6) . . . . ?
C7 C8 C11 C12 1.3(6) . . . . ?
C7 C6 C1 C2 -179.4(4) . . . . ?
C7 C14 C13 C12 1.6(8) . . . . ?
C21 C16 C17 C18 0.6(6) . . . . ?
C23 C22 C27 C26 -1.9(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C23 C24 C25 C30 177.9(3) . . . . ?
C23 C24 C28 C29 -177.7(4) . . . . ?
C23 C24 C28 C35 60.5(7) . . . . ?
C23 C24 C28 C37 -58.0(6) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C30 C29 C28 C24 -0.2(5) . . . . ?
C30 C29 C28 C35 119.7(4) . . . . ?
C30 C29 C28 C37 -117.5(4) . . . . ?
C30 C29 C34 C33 1.2(8) . . . . ?
C4 C5 C6 C7 -179.5(3) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C3 C2 C1 0.2(7) . . . . ?
C8 C7 C6 C5 1.4(6) . . . . ?
C8 C7 C6 C1 -178.6(4) . . . . ?
C8 C7 C14 C13 -2.2(7) . . . . ?
C8 C11 C12 C13 -1.9(7) . . . . ?
C6 C5 C4 C3 -1.2(6) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C11 -178.2(4) . . . . ?
C6 C7 C14 C13 176.7(4) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
C17 C16 C21 C20 0.0(6) . . . . ?
C20 C19 C18 C17 1.0(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C14 C7 C8 C9 178.7(3) . . . . ?
C14 C7 C8 C11 0.7(6) . . . . ?
C14 C7 C6 C5 -177.4(4) . . . . ?
C14 C7 C6 C1 2.6(6) . . . . ?
C31 C30 C29 C28 176.6(4) . . . . ?
C31 C30 C29 C34 -0.1(7) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C29 C28 C35 C36 -55.9(7) . . . . ?
C29 C28 C37 C38 52.7(7) . . . . ?
C29 C34 C33 C32 -1.8(9) . . . . ?
C28 C24 C25 C26 -179.5(3) . . . . ?
C28 C24 C25 C30 -0.5(4) . . . . ?
C28 C24 C23 C22 177.0(4) . . . . ?
C28 C29 C34 C33 -174.8(5) . . . . ?
C34 C29 C28 C24 176.1(5) . . . . ?
C34 C29 C28 C35 -64.0(7) . . . . ?
C34 C29 C28 C37 58.8(6) . . . . ?
C35 C28 C37 C38 179.2(5) . . . . ?
C37 C28 C35 C36 178.3(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_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_mo_vs_ms_phen_0m
_database_code_depnum_ccdc_archive 'CCDC 2304798'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 N2'
_chemical_formula_sum            'C38 H30 N2'
_chemical_formula_weight         514.64
_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'

_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                   12.8246(6)
_cell_length_b                   11.3473(7)
_cell_length_c                   18.9588(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.767(2)
_cell_angle_gamma                90
_cell_volume                     2745.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.7454.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48296
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4288
_reflns_number_total             6079
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.041
_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)+(0.0413P)²+0.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_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:
 C35(H35A,H35B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C21(H21), C17(H17), C4(H4), C23(H23), C11(H11), C24(H24), C31(H31),
 C12(H12), C1(H1), C34(H34), C14(H14), C3(H3), C32(H32), C33(H33), C13(H13),
 C20(H20), C2(H2), C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_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
N2 N 0.18384(9) 0.44619(10) 0.29289(6) 0.0249(3) Uani 1 1 d . . . . .
N1 N 0.12334(9) 0.36147(11) 0.38747(6) 0.0280(3) Uani 1 1 d . . . . .
C22 C 0.23695(11) 0.52989(13) 0.25218(7) 0.0248(3) Uani 1 1 d . . . . .
C9 C 0.15920(11) 0.33051(13) 0.27397(7) 0.0256(3) Uani 1 1 d . . . . .
C15 C 0.16085(11) 0.45938(13) 0.36222(7) 0.0255(3) Uani 1 1 d . . . . .
C16 C 0.17828(11) 0.56767(13) 0.40473(7) 0.0268(3) Uani 1 1 d . . . . .
C27 C 0.33954(11) 0.50536(13) 0.23945(7) 0.0245(3) Uani 1 1 d . . . . .
H27 H 0.373366 0.435460 0.257309 0.029 Uiso 1 1 calc R U . . .
C10 C 0.12366(11) 0.28079(13) 0.33322(7) 0.0264(3) Uani 1 1 d . . . . .
C26 C 0.39124(11) 0.58507(13) 0.20018(7) 0.0246(3) Uani 1 1 d . . . . .
C25 C 0.34150(11) 0.68970(13) 0.17624(7) 0.0269(3) Uani 1 1 d . . . . .
C8 C 0.16276(11) 0.26811(14) 0.20823(7) 0.0273(3) Uani 1 1 d . . . . .
C30 C 0.41645(12) 0.75928(13) 0.13945(7) 0.0289(3) Uani 1 1 d . . . . .
C29 C 0.50908(12) 0.69457(14) 0.13983(7) 0.0304(4) Uani 1 1 d . . . . .
C7 C 0.13819(11) 0.14567(14) 0.20955(8) 0.0288(3) Uani 1 1 d . . . . .
C5 C 0.09942(11) 0.15736(13) 0.33593(8) 0.0278(3) Uani 1 1 d . . . . .
C6 C 0.10948(11) 0.08926(14) 0.27460(8) 0.0296(3) Uani 1 1 d . . . . .
C21 C 0.10644(12) 0.59418(14) 0.45285(7) 0.0319(4) Uani 1 1 d . . . . .
H21 H 0.046585 0.545530 0.455134 0.038 Uiso 1 1 calc R U . . .
C17 C 0.26574(13) 0.64039(14) 0.40260(8) 0.0346(4) Uani 1 1 d . . . . .
H17 H 0.315955 0.623492 0.370424 0.042 Uiso 1 1 calc R U . . .
C4 C 0.07078(12) 0.10375(14) 0.39817(8) 0.0332(4) Uani 1 1 d . . . . .
H4 H 0.062782 0.150494 0.438851 0.040 Uiso 1 1 calc R U . . .
C23 C 0.18593(12) 0.63131(14) 0.22717(7) 0.0297(3) Uani 1 1 d . . . . .
H23 H 0.115257 0.645096 0.235796 0.036 Uiso 1 1 calc R U . . .
C28 C 0.50153(11) 0.57719(14) 0.17782(8) 0.0288(3) Uani 1 1 d . . . . .
C11 C 0.18457(11) 0.32074(15) 0.14396(8) 0.0319(4) Uani 1 1 d . . . . .
H11 H 0.197915 0.403013 0.142556 0.038 Uiso 1 1 calc R U . . .
C24 C 0.23893(12) 0.71273(14) 0.18935(8) 0.0317(4) Uani 1 1 d . . . . .
H24 H 0.205350 0.783455 0.172637 0.038 Uiso 1 1 calc R U . . .
C31 C 0.40772(14) 0.87079(15) 0.10923(8) 0.0362(4) Uani 1 1 d . . . . .
H31 H 0.344384 0.914298 0.108890 0.043 Uiso 1 1 calc R U . . .
C12 C 0.18680(12) 0.25488(16) 0.08338(8) 0.0378(4) Uani 1 1 d . . . . .
H12 H 0.202347 0.291433 0.040585 0.045 Uiso 1 1 calc R U . . .
C1 C 0.09137(12) -0.03291(14) 0.27944(9) 0.0370(4) Uani 1 1 d . . . . .
H1 H 0.097083 -0.080956 0.238972 0.044 Uiso 1 1 calc R U . . .
C34 C 0.59409(13) 0.74099(16) 0.10887(8) 0.0382(4) Uani 1 1 d . . . . .
H34 H 0.657099 0.697158 0.108246 0.046 Uiso 1 1 calc R U . . .
C14 C 0.14178(12) 0.08198(15) 0.14612(8) 0.0372(4) Uani 1 1 d . . . . .
H14 H 0.126777 -0.000013 0.145796 0.045 Uiso 1 1 calc R U . . .
C35 C 0.58401(12) 0.56695(15) 0.24232(8) 0.0367(4) Uani 1 1 d . . . . .
H35A H 0.577496 0.488346 0.264109 0.044 Uiso 1 1 calc R U . . .
H35B H 0.654594 0.571863 0.225647 0.044 Uiso 1 1 calc R U . . .
C3 C 0.05438(13) -0.01555(15) 0.40036(9) 0.0390(4) Uani 1 1 d . . . . .
H3 H 0.035251 -0.051280 0.442506 0.047 Uiso 1 1 calc R U . . .
C32 C 0.49281(15) 0.91717(16) 0.07970(8) 0.0422(4) Uani 1 1 d . . . . .
H32 H 0.488449 0.993983 0.059686 0.051 Uiso 1 1 calc R U . . .
C37 C 0.51265(14) 0.47216(15) 0.12748(9) 0.0414(4) Uani 1 1 d . . . . .
H37A H 0.580644 0.479022 0.107295 0.050 Uiso 1 1 calc R U . . .
H37B H 0.514366 0.398497 0.155557 0.050 Uiso 1 1 calc R U . . .
C33 C 0.58489(15) 0.85267(16) 0.07892(8) 0.0439(5) Uani 1 1 d . . . . .
H33 H 0.642263 0.885435 0.057611 0.053 Uiso 1 1 calc R U . . .
C13 C 0.16629(13) 0.13467(16) 0.08473(8) 0.0407(4) Uani 1 1 d . . . . .
H13 H 0.169248 0.088834 0.043044 0.049 Uiso 1 1 calc R U . . .
C20 C 0.12139(14) 0.69074(15) 0.49741(8) 0.0412(4) Uani 1 1 d . . . . .
H20 H 0.071997 0.707631 0.530158 0.049 Uiso 1 1 calc R U . . .
C2 C 0.06577(13) -0.08437(15) 0.34076(10) 0.0414(4) Uani 1 1 d . . . . .
H2 H 0.055766 -0.167219 0.342647 0.050 Uiso 1 1 calc R U . . .
C36 C 0.57542(13) 0.66006(16) 0.29862(8) 0.0412(4) Uani 1 1 d . . . . .
H36A H 0.583628 0.738321 0.278031 0.062 Uiso 1 1 calc R U . . .
H36B H 0.630477 0.647586 0.337623 0.062 Uiso 1 1 calc R U . . .
H36C H 0.506604 0.654545 0.316656 0.062 Uiso 1 1 calc R U . . .
C19 C 0.20749(15) 0.76237(15) 0.49445(8) 0.0440(4) Uani 1 1 d . . . . .
H19 H 0.217339 0.828958 0.524759 0.053 Uiso 1 1 calc R U . . .
C18 C 0.27959(15) 0.73672(15) 0.44702(9) 0.0426(4) Uani 1 1 d . . . . .
H18 H 0.339188 0.785879 0.445014 0.051 Uiso 1 1 calc R U . . .
C38 C 0.42601(15) 0.46205(19) 0.06678(10) 0.0556(6) Uani 1 1 d . . . . .
H38A H 0.441381 0.396324 0.035932 0.083 Uiso 1 1 calc R U . . .
H38B H 0.421907 0.535418 0.039367 0.083 Uiso 1 1 calc R U . . .
H38C H 0.358940 0.447916 0.085945 0.083 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
N2 C22 1.4379(17) . ?
N2 C9 1.3889(18) . ?
N2 C15 1.3837(17) . ?
N1 C15 1.3196(18) . ?
N1 C10 1.3773(18) . ?
C22 C27 1.3895(19) . ?
C22 C23 1.384(2) . ?
C9 C10 1.3750(19) . ?
C9 C8 1.4380(19) . ?
C15 C16 1.474(2) . ?
C16 C21 1.393(2) . ?
C16 C17 1.396(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(2) . ?
C10 C5 1.437(2) . ?
C26 C25 1.402(2) . ?
C26 C28 1.519(2) . ?
C25 C30 1.473(2) . ?
C25 C24 1.388(2) . ?
C8 C7 1.425(2) . ?
C8 C11 1.410(2) . ?
C30 C29 1.396(2) . ?
C30 C31 1.389(2) . ?
C29 C28 1.522(2) . ?
C29 C34 1.393(2) . ?
C7 C6 1.469(2) . ?
C7 C14 1.408(2) . ?
C5 C6 1.413(2) . ?
C5 C4 1.409(2) . ?
C6 C1 1.410(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C28 C35 1.539(2) . ?
C28 C37 1.542(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(2) . ?
C24 H24 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.380(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.522(3) . ?
C33 H33 0.9500 . ?
C13 H13 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.377(3) . ?
C2 H2 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C9 N2 C22 126.40(11) . . ?
C15 N2 C22 126.59(12) . . ?
C15 N2 C9 106.43(11) . . ?
C15 N1 C10 105.07(11) . . ?
C27 C22 N2 117.96(13) . . ?
C23 C22 N2 120.01(13) . . ?
C23 C22 C27 122.03(13) . . ?
N2 C9 C8 131.53(13) . . ?
C10 C9 N2 105.20(12) . . ?
C10 C9 C8 123.23(14) . . ?
N2 C15 C16 125.05(13) . . ?
N1 C15 N2 111.95(13) . . ?
N1 C15 C16 122.97(12) . . ?
C21 C16 C15 117.65(13) . . ?
C21 C16 C17 118.51(14) . . ?
C17 C16 C15 123.71(13) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 C22 118.44(13) . . ?
C26 C27 H27 120.8 . . ?
N1 C10 C5 127.18(13) . . ?
C9 C10 N1 111.32(13) . . ?
C9 C10 C5 121.33(13) . . ?
C27 C26 C25 120.09(13) . . ?
C27 C26 C28 128.46(13) . . ?
C25 C26 C28 111.45(12) . . ?
C26 C25 C30 108.06(13) . . ?
C24 C25 C26 120.68(13) . . ?
C24 C25 C30 131.25(14) . . ?
C7 C8 C9 116.00(13) . . ?
C11 C8 C9 124.52(14) . . ?
C11 C8 C7 119.43(14) . . ?
C29 C30 C25 108.12(13) . . ?
C31 C30 C25 130.88(15) . . ?
C31 C30 C29 120.98(14) . . ?
C30 C29 C28 111.61(12) . . ?
C34 C29 C30 120.04(15) . . ?
C34 C29 C28 128.33(15) . . ?
C8 C7 C6 120.93(13) . . ?
C14 C7 C8 117.34(14) . . ?
C14 C7 C6 121.73(14) . . ?
C6 C5 C10 117.75(13) . . ?
C4 C5 C10 121.77(14) . . ?
C4 C5 C6 120.42(14) . . ?
C5 C6 C7 120.27(14) . . ?
C1 C6 C7 122.67(14) . . ?
C1 C6 C5 117.06(14) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.67(16) . . ?
C20 C21 H21 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.32(15) . . ?
C18 C17 H17 119.8 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.35(15) . . ?
C3 C4 H4 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.42(14) . . ?
C24 C23 H23 120.3 . . ?
C26 C28 C29 100.70(12) . . ?
C26 C28 C35 111.56(12) . . ?
C26 C28 C37 111.39(12) . . ?
C29 C28 C35 111.77(13) . . ?
C29 C28 C37 111.67(12) . . ?
C35 C28 C37 109.55(13) . . ?
C8 C11 H11 119.5 . . ?
C12 C11 C8 121.00(16) . . ?
C12 C11 H11 119.5 . . ?
C25 C24 C23 119.28(14) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.72(17) . . ?
C32 C31 H31 120.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.92(15) . . ?
C13 C12 H12 120.0 . . ?
C6 C1 H1 119.0 . . ?
C2 C1 C6 121.96(16) . . ?
C2 C1 H1 119.0 . . ?
C29 C34 H34 120.7 . . ?
C33 C34 C29 118.66(17) . . ?
C33 C34 H34 120.7 . . ?
C7 C14 H14 119.0 . . ?
C13 C14 C7 122.05(16) . . ?
C13 C14 H14 119.0 . . ?
C28 C35 H35A 108.6 . . ?
C28 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C28 114.51(13) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.00(15) . . ?
C2 C3 H3 120.0 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.70(16) . . ?
C33 C32 H32 119.6 . . ?
C28 C37 H37A 108.6 . . ?
C28 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 C28 114.86(15) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C34 C33 C32 120.88(16) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.19(15) . . ?
C14 C13 H13 119.9 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.31(15) . . ?
C19 C20 H20 119.8 . . ?
C1 C2 C3 120.19(16) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.56(16) . . ?
C18 C19 H19 120.2 . . ?
C17 C18 C19 120.63(17) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
N2 C22 C27 C26 179.81(12) . . . . ?
N2 C22 C23 C24 178.48(13) . . . . ?
N2 C9 C10 N1 1.20(16) . . . . ?
N2 C9 C10 C5 -174.28(13) . . . . ?
N2 C9 C8 C7 175.78(14) . . . . ?
N2 C9 C8 C11 -6.7(2) . . . . ?
N2 C15 C16 C21 145.41(14) . . . . ?
N2 C15 C16 C17 -38.8(2) . . . . ?
N1 C15 C16 C21 -36.5(2) . . . . ?
N1 C15 C16 C17 139.32(15) . . . . ?
N1 C10 C5 C6 -177.07(13) . . . . ?
N1 C10 C5 C4 0.3(2) . . . . ?
C22 N2 C9 C10 171.27(13) . . . . ?
C22 N2 C9 C8 -11.0(2) . . . . ?
C22 N2 C15 N1 -172.15(13) . . . . ?
C22 N2 C15 C16 6.1(2) . . . . ?
C22 C27 C26 C25 2.2(2) . . . . ?
C22 C27 C26 C28 -178.46(13) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C9 N2 C22 C27 -63.48(19) . . . . ?
C9 N2 C22 C23 116.70(16) . . . . ?
C9 N2 C15 N1 -0.43(16) . . . . ?
C9 N2 C15 C16 177.87(13) . . . . ?
C9 C10 C5 C6 -2.4(2) . . . . ?
C9 C10 C5 C4 175.00(13) . . . . ?
C9 C8 C7 C6 1.0(2) . . . . ?
C9 C8 C7 C14 -179.53(13) . . . . ?
C9 C8 C11 C12 179.82(14) . . . . ?
C15 N2 C22 C27 106.64(16) . . . . ?
C15 N2 C22 C23 -73.18(19) . . . . ?
C15 N2 C9 C10 -0.47(15) . . . . ?
C15 N2 C9 C8 177.24(14) . . . . ?
C15 N1 C10 C9 -1.46(16) . . . . ?
C15 N1 C10 C5 173.70(14) . . . . ?
C15 C16 C21 C20 176.20(14) . . . . ?
C15 C16 C17 C18 -176.24(14) . . . . ?
C16 C21 C20 C19 0.3(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C27 C22 C23 C24 -1.3(2) . . . . ?
C27 C26 C25 C30 177.18(12) . . . . ?
C27 C26 C25 C24 -2.3(2) . . . . ?
C27 C26 C28 C29 -177.51(14) . . . . ?
C27 C26 C28 C35 -58.8(2) . . . . ?
C27 C26 C28 C37 63.96(19) . . . . ?
C10 N1 C15 N2 1.14(16) . . . . ?
C10 N1 C15 C16 -177.20(13) . . . . ?
C10 C9 C8 C7 -6.9(2) . . . . ?
C10 C9 C8 C11 170.64(14) . . . . ?
C10 C5 C6 C7 -3.3(2) . . . . ?
C10 C5 C6 C1 176.38(13) . . . . ?
C10 C5 C4 C3 -175.98(15) . . . . ?
C26 C25 C30 C29 1.69(16) . . . . ?
C26 C25 C30 C31 -176.68(15) . . . . ?
C26 C25 C24 C23 0.6(2) . . . . ?
C26 C28 C35 C36 -51.57(18) . . . . ?
C26 C28 C37 C38 47.82(18) . . . . ?
C25 C26 C28 C29 1.92(15) . . . . ?
C25 C26 C28 C35 120.63(14) . . . . ?
C25 C26 C28 C37 -116.61(14) . . . . ?
C25 C30 C29 C28 -0.46(16) . . . . ?
C25 C30 C29 C34 -179.34(13) . . . . ?
C25 C30 C31 C32 177.87(15) . . . . ?
C8 C9 C10 N1 -176.75(13) . . . . ?
C8 C9 C10 C5 7.8(2) . . . . ?
C8 C7 C6 C5 4.0(2) . . . . ?
C8 C7 C6 C1 -175.72(14) . . . . ?
C8 C7 C14 C13 -0.9(2) . . . . ?
C8 C11 C12 C13 0.7(2) . . . . ?
C30 C25 C24 C23 -178.76(14) . . . . ?
C30 C29 C28 C26 -0.83(15) . . . . ?
C30 C29 C28 C35 -119.40(14) . . . . ?
C30 C29 C28 C37 117.49(14) . . . . ?
C30 C29 C34 C33 0.9(2) . . . . ?
C30 C31 C32 C33 1.3(2) . . . . ?
C29 C30 C31 C32 -0.3(2) . . . . ?
C29 C28 C35 C36 60.32(17) . . . . ?
C29 C28 C37 C38 -63.91(18) . . . . ?
C29 C34 C33 C32 0.0(2) . . . . ?
C7 C8 C11 C12 -2.8(2) . . . . ?
C7 C6 C1 C2 179.26(15) . . . . ?
C7 C14 C13 C12 -1.1(2) . . . . ?
C5 C6 C1 C2 -0.4(2) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C6 C7 C14 C13 178.53(15) . . . . ?
C6 C5 C4 C3 1.3(2) . . . . ?
C6 C1 C2 C3 1.6(2) . . . . ?
C21 C16 C17 C18 -0.5(2) . . . . ?
C21 C20 C19 C18 -0.5(2) . . . . ?
C17 C16 C21 C20 0.2(2) . . . . ?
C4 C5 C6 C7 179.30(13) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C4 C3 C2 C1 -1.3(3) . . . . ?
C23 C22 C27 C26 -0.4(2) . . . . ?
C28 C26 C25 C30 -2.30(16) . . . . ?
C28 C26 C25 C24 178.22(13) . . . . ?
C28 C29 C34 C33 -177.75(14) . . . . ?
C11 C8 C7 C6 -176.65(13) . . . . ?
C11 C8 C7 C14 2.8(2) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C24 C25 C30 C29 -178.90(15) . . . . ?
C24 C25 C30 C31 2.7(3) . . . . ?
C31 C30 C29 C28 178.11(13) . . . . ?
C31 C30 C29 C34 -0.8(2) . . . . ?
C31 C32 C33 C34 -1.1(2) . . . . ?
C34 C29 C28 C26 177.93(15) . . . . ?
C34 C29 C28 C35 59.4(2) . . . . ?
C34 C29 C28 C37 -63.7(2) . . . . ?
C14 C7 C6 C5 -175.51(14) . . . . ?
C14 C7 C6 C1 4.8(2) . . . . ?
C35 C28 C37 C38 171.73(14) . . . . ?
C37 C28 C35 C36 -175.37(13) . . . . ?
C20 C19 C18 C17 0.2(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_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_mo_vs_ms_05_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2304013'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 N2'
_chemical_formula_sum            'C42 H32 N2'
_chemical_formula_weight         564.69
_chemical_absolute_configuration ad
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.798(3)
_cell_length_b                   13.832(3)
_cell_length_c                   17.083(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3023.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5569
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.7386.
The λ/2 correction factor is Not present.
;
_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    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.0215
_exptl_crystal_size_min          0.0159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48596
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3978
_reflns_number_total             6693
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(5)
_refine_ls_extinction_coef       0.0087(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.005
_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)+(0.0464P)²+0.0962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(5)
 0(5)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C27(H27), C2(H2), C28(H28), C18(H18), C15(H15), C4(H4), C36(H36),
 C16(H16), C17(H17), C35(H35), C7(H7), C3(H3), C22(H22), C10(H10), C25(H25),
 C38(H38), C23(H23), C37(H37), C9(H9), C8(H8), C24(H24)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C40(H40A,H40B,H40C)
;
_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 0.55628(19) 0.47623(17) 0.59487(14) 0.0443(6) Uani 1 1 d . . . . .
N2 N 0.4614(2) 0.55381(18) 0.50415(15) 0.0508(7) Uani 1 1 d . . . . .
C26 C 0.6468(2) 0.44151(19) 0.63519(17) 0.0421(7) Uani 1 1 d . . . . .
C29 C 0.8139(2) 0.3732(2) 0.71940(16) 0.0411(7) Uani 1 1 d . . . . .
C11 C 0.5565(2) 0.5353(2) 0.52968(18) 0.0468(8) Uani 1 1 d . . . . .
C31 C 0.6766(2) 0.3453(2) 0.62646(17) 0.0446(7) Uani 1 1 d . . . . .
H31 H 0.640216 0.304533 0.592835 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3962(2) 0.5048(2) 0.55537(18) 0.0449(8) Uani 1 1 d . . . . .
C13 C 0.4516(2) 0.4572(2) 0.61217(16) 0.0416(7) Uani 1 1 d . . . . .
C30 C 0.7607(2) 0.3118(2) 0.66848(17) 0.0431(7) Uani 1 1 d . . . . .
C6 C 0.7188(3) 0.5027(2) 0.45200(17) 0.0473(8) Uani 1 1 d . . . . .
C1 C 0.6551(2) 0.5692(2) 0.49381(17) 0.0455(7) Uani 1 1 d . . . . .
C14 C 0.4035(2) 0.4053(2) 0.67522(17) 0.0431(8) Uani 1 1 d . . . . .
C27 C 0.7016(2) 0.5034(2) 0.68386(17) 0.0452(7) Uani 1 1 d . . . . .
H27 H 0.681477 0.567846 0.687876 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2925(2) 0.4030(2) 0.67430(18) 0.0464(8) Uani 1 1 d . . . . .
C20 C 0.2328(2) 0.4496(2) 0.61142(19) 0.0490(8) Uani 1 1 d . . . . .
C2 C 0.6839(3) 0.6635(2) 0.49957(19) 0.0550(8) Uani 1 1 d . . . . .
H2 H 0.640268 0.707078 0.525055 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2852(2) 0.5017(2) 0.5519(2) 0.0480(8) Uani 1 1 d . . . . .
C28 C 0.7859(2) 0.4700(2) 0.72651(17) 0.0460(7) Uani 1 1 d . . . . .
H28 H 0.823033 0.511326 0.759238 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2429(3) 0.3530(2) 0.7356(2) 0.0575(9) Uani 1 1 d . . . . .
H18 H 0.170245 0.350489 0.736464 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8153(2) 0.5350(2) 0.42137(17) 0.0516(8) Uani 1 1 d . . . . .
C34 C 0.8937(2) 0.3170(2) 0.76075(18) 0.0460(7) Uani 1 1 d . . . . .
C15 C 0.4573(3) 0.3591(2) 0.73626(19) 0.0527(8) Uani 1 1 d . . . . .
H15 H 0.529877 0.361259 0.737339 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8425(3) 0.6328(3) 0.4309(2) 0.0634(9) Uani 1 1 d . . . . .
H4 H 0.906107 0.654801 0.411407 0.076 Uiso 1 1 calc R U . . .
C33 C 0.8898(3) 0.2220(2) 0.7330(2) 0.0561(9) Uani 1 1 d . . . . .
C36 C 1.0260(3) 0.2728(3) 0.8519(2) 0.0665(10) Uani 1 1 d . . . . .
H36 H 1.071087 0.288695 0.892599 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4050(3) 0.3110(3) 0.79415(19) 0.0598(9) Uani 1 1 d . . . . .
H16 H 0.442075 0.280137 0.833767 0.072 Uiso 1 1 calc R U . . .
C17 C 0.2969(3) 0.3082(3) 0.7938(2) 0.0622(10) Uani 1 1 d . . . . .
H17 H 0.261258 0.275671 0.833231 0.075 Uiso 1 1 calc R U . . .
C35 C 0.9620(2) 0.3425(3) 0.82039(19) 0.0556(9) Uani 1 1 d . . . . .
H35 H 0.964479 0.405776 0.838727 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6885(3) 0.4054(2) 0.43843(19) 0.0620(10) Uani 1 1 d . . . . .
H7 H 0.624139 0.383617 0.456579 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7780(3) 0.6957(2) 0.4677(2) 0.0667(10) Uani 1 1 d . . . . .
H3 H 0.796548 0.760538 0.471823 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2287(3) 0.5449(2) 0.4912(2) 0.0588(9) Uani 1 1 d . . . . .
H22 H 0.263918 0.577861 0.451739 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8050(3) 0.2099(2) 0.67149(19) 0.0553(9) Uani 1 1 d . . . . .
C10 C 0.8790(3) 0.4678(3) 0.3816(2) 0.0669(10) Uani 1 1 d . . . . .
H10 H 0.943241 0.487619 0.361778 0.080 Uiso 1 1 calc R U . . .
C41 C 0.8493(3) 0.1785(2) 0.5915(2) 0.0692(10) Uani 1 1 d . . . . .
H41A H 0.879403 0.114503 0.596969 0.083 Uiso 1 1 calc R U . . .
H41B H 0.791976 0.173743 0.554538 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1235(3) 0.4447(3) 0.6072(2) 0.0661(10) Uani 1 1 d . . . . .
H25 H 0.086860 0.410989 0.645476 0.079 Uiso 1 1 calc R U . . .
C38 C 0.9563(3) 0.1531(3) 0.7642(2) 0.0762(11) Uani 1 1 d . . . . .
H38 H 0.955749 0.089990 0.745457 0.091 Uiso 1 1 calc R U . . .
C23 C 0.1220(3) 0.5391(3) 0.4895(3) 0.0779(12) Uani 1 1 d . . . . .
H23 H 0.084616 0.568776 0.449525 0.093 Uiso 1 1 calc R U . . .
C37 C 1.0237(3) 0.1798(3) 0.8238(2) 0.0797(12) Uani 1 1 d . . . . .
H37 H 1.068340 0.133829 0.845220 0.096 Uiso 1 1 calc R U . . .
C9 C 0.8481(4) 0.3740(3) 0.3717(2) 0.0799(12) Uani 1 1 d . . . . .
H9 H 0.891662 0.330372 0.346164 0.096 Uiso 1 1 calc R U . . .
C42 C 0.9314(3) 0.2453(3) 0.5577(2) 0.0830(13) Uani 1 1 d . . . . .
H42A H 0.952715 0.221881 0.507269 0.125 Uiso 1 1 calc R U . . .
H42B H 0.990736 0.247297 0.592045 0.125 Uiso 1 1 calc R U . . .
H42C H 0.902828 0.309151 0.552345 0.125 Uiso 1 1 calc R U . . .
C8 C 0.7519(4) 0.3441(3) 0.3995(2) 0.0815(12) Uani 1 1 d . . . . .
H8 H 0.730633 0.280645 0.391326 0.098 Uiso 1 1 calc R U . . .
C24 C 0.0699(3) 0.4886(3) 0.5478(3) 0.0796(12) Uani 1 1 d . . . . .
H24 H -0.002618 0.484529 0.546436 0.095 Uiso 1 1 calc R U . . .
C39 C 0.7214(3) 0.1359(2) 0.6968(3) 0.0778(12) Uani 1 1 d . . . . .
H39A H 0.668252 0.132555 0.656404 0.093 Uiso 1 1 calc R U . . .
H39B H 0.753896 0.072652 0.700234 0.093 Uiso 1 1 calc R U . . .
C40 C 0.6690(4) 0.1574(3) 0.7735(3) 0.0983(15) Uani 1 1 d . . . . .
H40A H 0.638251 0.220671 0.771575 0.147 Uiso 1 1 calc R U . . .
H40B H 0.719809 0.155159 0.814873 0.147 Uiso 1 1 calc R U . . .
H40C H 0.615576 0.110227 0.783243 0.147 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 C26 1.431(4) . ?
N1 C11 1.381(4) . ?
N1 C13 1.397(4) . ?
N2 C11 1.319(4) . ?
N2 C12 1.385(4) . ?
C26 C31 1.392(4) . ?
C26 C27 1.384(4) . ?
C29 C30 1.394(4) . ?
C29 C28 1.392(4) . ?
C29 C34 1.465(4) . ?
C11 C1 1.479(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.375(4) . ?
C12 C13 1.370(4) . ?
C12 C21 1.424(4) . ?
C13 C14 1.433(4) . ?
C30 C32 1.519(4) . ?
C6 C1 1.421(4) . ?
C6 C5 1.413(4) . ?
C6 C7 1.421(4) . ?
C1 C2 1.359(4) . ?
C14 C19 1.421(4) . ?
C14 C15 1.404(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(4) . ?
C19 C20 1.467(4) . ?
C19 C18 1.407(4) . ?
C20 C21 1.415(4) . ?
C20 C25 1.402(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(4) . ?
C21 C22 1.398(4) . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.360(5) . ?
C5 C4 1.407(4) . ?
C5 C10 1.412(5) . ?
C34 C33 1.398(4) . ?
C34 C35 1.388(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.354(5) . ?
C33 C32 1.520(5) . ?
C33 C38 1.384(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.375(4) . ?
C36 C37 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(5) . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.348(5) . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.369(4) . ?
C32 C41 1.542(5) . ?
C32 C39 1.543(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.514(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.367(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.384(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(6) . ?
C37 H37 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.383(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C8 H8 0.9300 . ?
C24 H24 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.502(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
C11 N1 C26 125.8(2) . . ?
C11 N1 C13 106.5(2) . . ?
C13 N1 C26 127.7(2) . . ?
C11 N2 C12 104.6(3) . . ?
C31 C26 N1 119.4(3) . . ?
C27 C26 N1 119.4(2) . . ?
C27 C26 C31 121.2(3) . . ?
C30 C29 C34 108.5(3) . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 C34 130.4(3) . . ?
N1 C11 C1 121.6(3) . . ?
N2 C11 N1 112.3(3) . . ?
N2 C11 C1 126.1(3) . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
N2 C12 C21 126.1(3) . . ?
C13 C12 N2 111.8(3) . . ?
C13 C12 C21 122.1(3) . . ?
N1 C13 C14 131.7(3) . . ?
C12 C13 N1 104.8(2) . . ?
C12 C13 C14 123.4(3) . . ?
C29 C30 C32 111.2(3) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 C32 128.5(3) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 118.5(3) . . ?
C7 C6 C1 122.6(3) . . ?
C6 C1 C11 119.5(3) . . ?
C2 C1 C11 120.4(3) . . ?
C2 C1 C6 120.1(3) . . ?
C19 C14 C13 115.6(3) . . ?
C15 C14 C13 125.1(3) . . ?
C15 C14 C19 119.2(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C14 C19 C20 121.2(3) . . ?
C18 C19 C14 117.0(3) . . ?
C18 C19 C20 121.8(3) . . ?
C21 C20 C19 120.2(3) . . ?
C25 C20 C19 122.4(3) . . ?
C25 C20 C21 117.4(3) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C20 C21 C12 117.3(3) . . ?
C22 C21 C12 122.3(3) . . ?
C22 C21 C20 120.4(3) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28 120.7 . . ?
C19 C18 H18 118.7 . . ?
C17 C18 C19 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C10 123.1(3) . . ?
C10 C5 C6 118.4(3) . . ?
C33 C34 C29 108.1(3) . . ?
C35 C34 C29 131.1(3) . . ?
C35 C34 C33 120.7(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C34 C33 C32 111.3(3) . . ?
C38 C33 C34 119.6(3) . . ?
C38 C33 C32 129.1(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.5(4) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C30 C32 C33 100.8(3) . . ?
C30 C32 C41 111.6(3) . . ?
C30 C32 C39 111.5(3) . . ?
C33 C32 C41 112.4(3) . . ?
C33 C32 C39 112.0(3) . . ?
C41 C32 C39 108.5(3) . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C32 C41 H41A 108.5 . . ?
C32 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C32 114.9(3) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C33 C38 H38 120.6 . . ?
C33 C38 C37 118.9(4) . . ?
C37 C38 H38 120.6 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C32 C39 H39A 108.5 . . ?
C32 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 C32 115.0(3) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C26 C31 C30 -176.9(3) . . . . ?
N1 C26 C27 C28 176.6(3) . . . . ?
N1 C11 C1 C6 71.6(4) . . . . ?
N1 C11 C1 C2 -109.5(3) . . . . ?
N1 C13 C14 C19 178.6(3) . . . . ?
N1 C13 C14 C15 -0.7(5) . . . . ?
N2 C11 C1 C6 -106.5(4) . . . . ?
N2 C11 C1 C2 72.4(4) . . . . ?
N2 C12 C13 N1 -0.9(3) . . . . ?
N2 C12 C13 C14 176.4(3) . . . . ?
N2 C12 C21 C20 -178.2(3) . . . . ?
N2 C12 C21 C22 4.0(5) . . . . ?
C26 N1 C11 N2 178.6(3) . . . . ?
C26 N1 C11 C1 0.2(4) . . . . ?
C26 N1 C13 C12 -178.4(3) . . . . ?
C26 N1 C13 C14 4.6(5) . . . . ?
C26 C31 C30 C29 0.7(4) . . . . ?
C26 C31 C30 C32 177.2(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C29 C30 C32 C33 1.2(3) . . . . ?
C29 C30 C32 C41 -118.4(3) . . . . ?
C29 C30 C32 C39 120.2(3) . . . . ?
C29 C34 C33 C32 -0.7(4) . . . . ?
C29 C34 C33 C38 -178.6(3) . . . . ?
C29 C34 C35 C36 176.4(3) . . . . ?
C11 N1 C26 C31 -105.7(3) . . . . ?
C11 N1 C26 C27 76.1(4) . . . . ?
C11 N1 C13 C12 1.0(3) . . . . ?
C11 N1 C13 C14 -176.0(3) . . . . ?
C11 N2 C12 C13 0.4(3) . . . . ?
C11 N2 C12 C21 -179.4(3) . . . . ?
C11 C1 C2 C3 178.3(3) . . . . ?
C31 C26 C27 C28 -1.6(4) . . . . ?
C31 C30 C32 C33 -175.6(3) . . . . ?
C31 C30 C32 C41 64.9(4) . . . . ?
C31 C30 C32 C39 -56.6(4) . . . . ?
C12 N2 C11 N1 0.2(3) . . . . ?
C12 N2 C11 C1 178.5(3) . . . . ?
C12 C13 C14 C19 2.1(4) . . . . ?
C12 C13 C14 C15 -177.2(3) . . . . ?
C12 C21 C22 C23 179.1(3) . . . . ?
C13 N1 C26 C31 73.6(4) . . . . ?
C13 N1 C26 C27 -104.6(3) . . . . ?
C13 N1 C11 N2 -0.8(3) . . . . ?
C13 N1 C11 C1 -179.1(3) . . . . ?
C13 C12 C21 C20 2.0(4) . . . . ?
C13 C12 C21 C22 -175.8(3) . . . . ?
C13 C14 C19 C20 1.2(4) . . . . ?
C13 C14 C19 C18 -179.7(2) . . . . ?
C13 C14 C15 C16 -179.9(3) . . . . ?
C30 C29 C28 C27 2.2(4) . . . . ?
C30 C29 C34 C33 1.4(3) . . . . ?
C30 C29 C34 C35 -175.4(3) . . . . ?
C30 C32 C41 C42 55.7(4) . . . . ?
C30 C32 C39 C40 -55.7(4) . . . . ?
C6 C1 C2 C3 -2.8(5) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C6 C5 C10 C9 1.0(5) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C1 C6 C5 C4 -2.5(4) . . . . ?
C1 C6 C5 C10 178.5(3) . . . . ?
C1 C6 C7 C8 -178.9(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C14 C19 C20 C21 -2.8(4) . . . . ?
C14 C19 C20 C25 177.1(3) . . . . ?
C14 C19 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C27 C26 C31 C30 1.3(4) . . . . ?
C19 C14 C15 C16 0.8(4) . . . . ?
C19 C20 C21 C12 1.2(4) . . . . ?
C19 C20 C21 C22 179.0(3) . . . . ?
C19 C20 C25 C24 -179.8(3) . . . . ?
C19 C18 C17 C16 0.2(5) . . . . ?
C20 C19 C18 C17 179.0(3) . . . . ?
C20 C21 C22 C23 1.4(5) . . . . ?
C20 C25 C24 C23 0.3(6) . . . . ?
C21 C12 C13 N1 178.9(3) . . . . ?
C21 C12 C13 C14 -3.8(4) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C28 C29 C30 C31 -2.5(4) . . . . ?
C28 C29 C30 C32 -179.5(3) . . . . ?
C28 C29 C34 C33 179.1(3) . . . . ?
C28 C29 C34 C35 2.3(5) . . . . ?
C18 C19 C20 C21 178.1(3) . . . . ?
C18 C19 C20 C25 -2.0(5) . . . . ?
C5 C6 C1 C11 -176.9(3) . . . . ?
C5 C6 C1 C2 4.2(5) . . . . ?
C5 C6 C7 C8 2.3(5) . . . . ?
C5 C4 C3 C2 2.1(5) . . . . ?
C5 C10 C9 C8 1.2(6) . . . . ?
C34 C29 C30 C31 175.4(3) . . . . ?
C34 C29 C30 C32 -1.6(3) . . . . ?
C34 C29 C28 C27 -175.3(3) . . . . ?
C34 C33 C32 C30 -0.3(3) . . . . ?
C34 C33 C32 C41 118.7(3) . . . . ?
C34 C33 C32 C39 -118.9(3) . . . . ?
C34 C33 C38 C37 1.6(5) . . . . ?
C15 C14 C19 C20 -179.5(3) . . . . ?
C15 C14 C19 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C4 C5 C10 C9 -178.0(4) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C33 C32 C41 C42 -56.8(4) . . . . ?
C33 C32 C39 C40 56.5(4) . . . . ?
C33 C38 C37 C36 -0.3(6) . . . . ?
C35 C34 C33 C32 176.5(3) . . . . ?
C35 C34 C33 C38 -1.4(5) . . . . ?
C35 C36 C37 C38 -1.1(6) . . . . ?
C7 C6 C1 C11 4.3(5) . . . . ?
C7 C6 C1 C2 -174.6(3) . . . . ?
C7 C6 C5 C4 176.3(3) . . . . ?
C7 C6 C5 C10 -2.7(4) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C32 C33 C38 C37 -175.9(4) . . . . ?
C10 C5 C4 C3 178.3(3) . . . . ?
C10 C9 C8 C7 -1.7(6) . . . . ?
C41 C32 C39 C40 -179.0(3) . . . . ?
C25 C20 C21 C12 -178.7(3) . . . . ?
C25 C20 C21 C22 -0.9(5) . . . . ?
C38 C33 C32 C30 177.4(4) . . . . ?
C38 C33 C32 C41 -63.6(5) . . . . ?
C38 C33 C32 C39 58.7(5) . . . . ?
C37 C36 C35 C34 1.3(5) . . . . ?
C39 C32 C41 C42 178.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(5)
2 0(5)

####################################################################### 
# 
# 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_mo_vs_ms_02_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2304812'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 N2'
_chemical_formula_sum            'C46 H34 N2'
_chemical_formula_weight         614.75
_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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   9.0799(6)
_cell_length_b                   19.2446(12)
_cell_length_c                   39.209(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6851.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5476
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.998
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0838 after correction.
The Ratio of minimum to maximum transmission is 0.7579.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3064
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            190135
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           1.4
_diffrn_source_power             0.07
_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                2999
_reflns_number_total             6032
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.041
_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)+(0.0814P)²+4.1292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          ?
_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:
 C18(H18A,H18B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C2(H2), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C25(H25),
 C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_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
C1 C 0.3918(4) 0.63380(16) 0.63463(9) 0.0429(9) Uani 1 1 d . . . . .
N2 N 0.7025(3) 0.70246(14) 0.68095(7) 0.0487(8) Uani 1 1 d . . . . .
C47 C 0.5826(7) 0.8945(3) 0.56943(13) 0.0965(17) Uani 1 1 d . . . . .
H47 H 0.602658 0.921810 0.550414 0.116 Uiso 1 1 calc R U . . .
C2 C 0.4822(6) 0.9157(2) 0.59204(12) 0.0832(14) Uani 1 1 d . . . . .
H2 H 0.432393 0.957286 0.588398 0.100 Uiso 1 1 calc R U . . .
C3 C 0.4501(5) 0.87540(19) 0.62174(10) 0.0596(11) Uani 1 1 d . . . . .
C4 C 0.5268(4) 0.81146(17) 0.62697(9) 0.0501(10) Uani 1 1 d . . . . .
C5 C 0.4981(4) 0.77287(17) 0.65635(9) 0.0459(9) Uani 1 1 d . . . . .
C6 C 0.5810(4) 0.70783(17) 0.66284(9) 0.0456(9) Uani 1 1 d . . . . .
N N 0.5300(3) 0.64441(14) 0.65138(7) 0.0446(7) Uani 1 1 d . . . . .
C8 C 0.3756(4) 0.65353(17) 0.60110(9) 0.0475(9) Uani 1 1 d . . . . .
H8 H 0.454427 0.672342 0.589091 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2405(4) 0.64490(17) 0.58562(8) 0.0445(9) Uani 1 1 d . . . . .
C10 C 0.1233(4) 0.61622(18) 0.60326(9) 0.0477(9) Uani 1 1 d . . . . .
C11 C -0.0038(4) 0.61357(19) 0.58088(10) 0.0536(10) Uani 1 1 d . . . . .
C12 C -0.1461(5) 0.5891(2) 0.58612(12) 0.0745(13) Uani 1 1 d . . . . .
H12 H -0.173449 0.570578 0.607087 0.089 Uiso 1 1 calc R U . . .
C13 C -0.2462(5) 0.5929(3) 0.55960(15) 0.0868(15) Uani 1 1 d . . . . .
H13 H -0.341765 0.576699 0.562755 0.104 Uiso 1 1 calc R U . . .
C14 C -0.2061(6) 0.6202(3) 0.52882(15) 0.0902(15) Uani 1 1 d . . . . .
H14 H -0.275119 0.622535 0.511337 0.108 Uiso 1 1 calc R U . . .
C15 C -0.0661(6) 0.6443(2) 0.52316(12) 0.0822(14) Uani 1 1 d . . . . .
H15 H -0.040122 0.662620 0.502052 0.099 Uiso 1 1 calc R U . . .
C16 C 0.0355(4) 0.6410(2) 0.54926(10) 0.0577(10) Uani 1 1 d . . . . .
C17 C 0.1958(4) 0.6633(2) 0.54933(10) 0.0590(11) Uani 1 1 d . . . . .
C18 C 0.2901(5) 0.6237(3) 0.52296(11) 0.0838(15) Uani 1 1 d . . . . .
H18A H 0.256142 0.635750 0.500269 0.101 Uiso 1 1 calc R U . . .
H18B H 0.391408 0.639208 0.524965 0.101 Uiso 1 1 calc R U . . .
C19 C 0.2863(6) 0.5448(3) 0.52674(15) 0.119(2) Uani 1 1 d . . . . .
H19A H 0.324122 0.532006 0.548739 0.178 Uiso 1 1 calc R U . . .
H19B H 0.345800 0.523926 0.509272 0.178 Uiso 1 1 calc R U . . .
H19C H 0.186661 0.528682 0.524601 0.178 Uiso 1 1 calc R U . . .
C20 C 0.2134(6) 0.7423(2) 0.54272(12) 0.0900(16) Uani 1 1 d . . . . .
H20A H 0.317220 0.753946 0.544024 0.108 Uiso 1 1 calc R U . . .
H20B H 0.180682 0.752270 0.519685 0.108 Uiso 1 1 calc R U . . .
C21 C 0.1294(7) 0.7889(3) 0.56722(16) 0.121(2) Uani 1 1 d . . . . .
H21A H 0.025812 0.779823 0.565223 0.181 Uiso 1 1 calc R U . . .
H21B H 0.148581 0.836665 0.561763 0.181 Uiso 1 1 calc R U . . .
H21C H 0.160798 0.779591 0.590151 0.181 Uiso 1 1 calc R U . . .
C22 C 0.7311(4) 0.63212(17) 0.68180(8) 0.0433(9) Uani 1 1 d . . . . .
C23 C 0.6291(4) 0.59533(17) 0.66395(8) 0.0431(9) Uani 1 1 d . . . . .
C24 C 0.6334(4) 0.52113(18) 0.66024(8) 0.0460(9) Uani 1 1 d . . . . .
C25 C 0.5390(4) 0.48281(19) 0.63897(10) 0.0600(11) Uani 1 1 d . . . . .
H25 H 0.469772 0.505836 0.625644 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5483(5) 0.4112(2) 0.63768(12) 0.0756(13) Uani 1 1 d . . . . .
H26 H 0.486976 0.386051 0.623215 0.091 Uiso 1 1 calc R U . . .
C27 C 0.6497(5) 0.3771(2) 0.65810(13) 0.0770(14) Uani 1 1 d . . . . .
H27 H 0.651722 0.328750 0.658397 0.092 Uiso 1 1 calc R U . . .
C28 C 0.7459(5) 0.4133(2) 0.67766(11) 0.0658(12) Uani 1 1 d . . . . .
H28 H 0.815016 0.389080 0.690522 0.079 Uiso 1 1 calc R U . . .
C29 C 0.7445(4) 0.48638(18) 0.67913(9) 0.0529(10) Uani 1 1 d . . . . .
C30 C 0.8537(4) 0.52529(19) 0.69869(9) 0.0487(9) Uani 1 1 d . . . . .
C31 C 0.8494(4) 0.59880(19) 0.69950(9) 0.0480(9) Uani 1 1 d . . . . .
C32 C 0.9567(4) 0.6361(2) 0.71743(10) 0.0609(11) Uani 1 1 d . . . . .
H32 H 0.953290 0.684352 0.717629 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0663(5) 0.6024(3) 0.73466(11) 0.0756(13) Uani 1 1 d . . . . .
H33 H 1.136883 0.627728 0.746556 0.091 Uiso 1 1 calc R U . . .
C34 C 1.0720(5) 0.5305(3) 0.73432(11) 0.0781(14) Uani 1 1 d . . . . .
H34 H 1.145814 0.507589 0.746306 0.094 Uiso 1 1 calc R U . . .
C35 C 0.9700(5) 0.4930(2) 0.71653(11) 0.0692(12) Uani 1 1 d . . . . .
H35 H 0.977406 0.444811 0.716165 0.083 Uiso 1 1 calc R U . . .
C36 C 0.6596(6) 0.8306(3) 0.57404(11) 0.0823(14) Uani 1 1 d . . . . .
H36 H 0.728657 0.816094 0.558030 0.099 Uiso 1 1 calc R U . . .
C37 C 0.6315(5) 0.7912(2) 0.60180(10) 0.0646(11) Uani 1 1 d . . . . .
H37 H 0.682115 0.749558 0.604582 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3482(5) 0.8969(2) 0.64576(11) 0.0664(12) Uani 1 1 d . . . . .
H38 H 0.298474 0.938551 0.642222 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3174(4) 0.85872(19) 0.67495(10) 0.0565(10) Uani 1 1 d . . . . .
C40 C 0.3957(4) 0.79522(17) 0.68061(9) 0.0477(9) Uani 1 1 d . . . . .
C41 C 0.3657(5) 0.7573(2) 0.71103(10) 0.0598(11) Uani 1 1 d . . . . .
H41 H 0.416431 0.716224 0.715372 0.072 Uiso 1 1 calc R U . . .
C42 C 0.2634(5) 0.7804(2) 0.73385(11) 0.0732(13) Uani 1 1 d . . . . .
H42 H 0.245104 0.755209 0.753643 0.088 Uiso 1 1 calc R U . . .
C43 C 0.1857(5) 0.8422(3) 0.72750(12) 0.0797(14) Uani 1 1 d . . . . .
H43 H 0.114792 0.856923 0.743018 0.096 Uiso 1 1 calc R U . . .
C44 C 0.2113(5) 0.8800(2) 0.69988(12) 0.0723(13) Uani 1 1 d . . . . .
H44 H 0.159404 0.921103 0.696624 0.087 Uiso 1 1 calc R U . . .
C45 C 0.2756(4) 0.60625(19) 0.65269(9) 0.0549(10) Uani 1 1 d . . . . .
H45 H 0.287985 0.594172 0.675475 0.066 Uiso 1 1 calc R U . . .
C46 C 0.1412(4) 0.59651(19) 0.63716(9) 0.0557(10) Uani 1 1 d . . . . .
H46 H 0.063192 0.576988 0.649185 0.067 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
C1 N 1.431(4) . ?
C1 C8 1.376(5) . ?
C1 C45 1.377(5) . ?
N2 C6 1.316(4) . ?
N2 C22 1.379(4) . ?
C47 H47 0.9300 . ?
C47 C2 1.336(6) . ?
C47 C36 1.427(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.429(6) . ?
C3 C4 1.428(5) . ?
C3 C38 1.384(6) . ?
C4 C5 1.395(5) . ?
C4 C37 1.425(5) . ?
C5 C6 1.483(5) . ?
C5 C40 1.398(5) . ?
C6 N 1.381(4) . ?
N C23 1.395(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C9 C10 1.384(5) . ?
C9 C17 1.521(5) . ?
C10 C11 1.451(5) . ?
C10 C46 1.391(5) . ?
C11 C12 1.390(5) . ?
C11 C16 1.394(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C16 C17 1.517(5) . ?
C17 C18 1.544(6) . ?
C17 C20 1.551(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.527(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.519(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.360(5) . ?
C22 C31 1.431(5) . ?
C23 C24 1.436(5) . ?
C24 C25 1.405(5) . ?
C24 C29 1.420(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.356(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.408(5) . ?
C29 C30 1.460(5) . ?
C30 C31 1.416(5) . ?
C30 C35 1.411(5) . ?
C31 C32 1.399(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.351(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.389(5) . ?
C39 C40 1.431(5) . ?
C39 C44 1.432(6) . ?
C40 C41 1.425(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.364(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.406(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.325(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.377(5) . ?
C46 H46 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
C8 C1 N 119.5(3) . . ?
C8 C1 C45 121.0(3) . . ?
C45 C1 N 119.4(3) . . ?
C6 N2 C22 104.3(3) . . ?
C2 C47 H47 119.5 . . ?
C2 C47 C36 120.9(4) . . ?
C36 C47 H47 119.5 . . ?
C47 C2 H2 119.5 . . ?
C47 C2 C3 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 119.0(4) . . ?
C38 C3 C2 121.9(4) . . ?
C38 C3 C4 119.1(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C37 123.4(3) . . ?
C37 C4 C3 117.5(4) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C40 121.5(3) . . ?
C40 C5 C6 118.7(3) . . ?
N2 C6 C5 125.8(3) . . ?
N2 C6 N 112.8(3) . . ?
N C6 C5 121.3(3) . . ?
C6 N C1 124.7(3) . . ?
C6 N C23 105.5(3) . . ?
C23 N C1 129.2(3) . . ?
C1 C8 H8 120.6 . . ?
C1 C8 C9 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 C17 128.4(3) . . ?
C10 C9 C17 110.8(3) . . ?
C9 C10 C11 108.8(3) . . ?
C9 C10 C46 119.8(3) . . ?
C46 C10 C11 131.4(4) . . ?
C12 C11 C10 131.4(4) . . ?
C12 C11 C16 119.8(4) . . ?
C16 C11 C10 108.7(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(5) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C17 110.5(3) . . ?
C15 C16 C11 120.4(4) . . ?
C15 C16 C17 129.1(4) . . ?
C9 C17 C18 111.3(3) . . ?
C9 C17 C20 110.9(3) . . ?
C16 C17 C9 101.1(3) . . ?
C16 C17 C18 113.0(3) . . ?
C16 C17 C20 112.1(3) . . ?
C18 C17 C20 108.3(4) . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.4(4) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.5 . . ?
C17 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C17 114.9(4) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C31 126.4(3) . . ?
C23 C22 N2 111.8(3) . . ?
C23 C22 C31 121.9(3) . . ?
N C23 C24 130.9(3) . . ?
C22 C23 N 105.6(3) . . ?
C22 C23 C24 123.5(3) . . ?
C25 C24 C23 124.5(3) . . ?
C25 C24 C29 119.8(3) . . ?
C29 C24 C23 115.8(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C30 121.0(3) . . ?
C28 C29 C24 117.1(4) . . ?
C28 C29 C30 121.9(4) . . ?
C31 C30 C29 120.4(3) . . ?
C35 C30 C29 122.9(4) . . ?
C35 C30 C31 116.7(4) . . ?
C30 C31 C22 117.2(3) . . ?
C32 C31 C22 122.5(3) . . ?
C32 C31 C30 120.3(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.1 . . ?
C34 C35 C30 121.9(4) . . ?
C34 C35 H35 119.1 . . ?
C47 C36 H36 120.2 . . ?
C37 C36 C47 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C4 C37 H37 119.0 . . ?
C36 C37 C4 122.0(4) . . ?
C36 C37 H37 119.0 . . ?
C3 C38 H38 118.8 . . ?
C3 C38 C39 122.5(4) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 118.7(4) . . ?
C38 C39 C44 123.2(4) . . ?
C40 C39 C44 118.2(4) . . ?
C5 C40 C39 119.2(3) . . ?
C5 C40 C41 122.6(3) . . ?
C41 C40 C39 118.2(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.3(4) . . ?
C43 C44 H44 119.4 . . ?
C1 C45 H45 119.9 . . ?
C46 C45 C1 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C10 C46 H46 120.4 . . ?
C45 C46 C10 119.3(3) . . ?
C45 C46 H46 120.4 . . ?

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
C1 N C23 C22 -171.2(3) . . . . ?
C1 N C23 C24 9.1(6) . . . . ?
C1 C8 C9 C10 -0.7(5) . . . . ?
C1 C8 C9 C17 179.3(3) . . . . ?
C1 C45 C46 C10 -1.4(6) . . . . ?
N2 C6 N C1 172.3(3) . . . . ?
N2 C6 N C23 0.6(4) . . . . ?
N2 C22 C23 N -0.6(4) . . . . ?
N2 C22 C23 C24 179.1(3) . . . . ?
N2 C22 C31 C30 176.3(3) . . . . ?
N2 C22 C31 C32 -2.8(6) . . . . ?
C47 C2 C3 C4 -0.3(7) . . . . ?
C47 C2 C3 C38 178.9(5) . . . . ?
C47 C36 C37 C4 -0.1(7) . . . . ?
C2 C47 C36 C37 -0.6(8) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C2 C3 C4 C37 -0.4(6) . . . . ?
C2 C3 C38 C39 -179.1(4) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C3 C4 C5 C40 0.3(5) . . . . ?
C3 C4 C37 C36 0.5(6) . . . . ?
C3 C38 C39 C40 1.0(6) . . . . ?
C3 C38 C39 C44 -179.4(4) . . . . ?
C4 C3 C38 C39 0.1(6) . . . . ?
C4 C5 C6 N2 93.3(4) . . . . ?
C4 C5 C6 N -90.5(4) . . . . ?
C4 C5 C40 C39 0.8(5) . . . . ?
C4 C5 C40 C41 -179.2(3) . . . . ?
C5 C4 C37 C36 -178.3(4) . . . . ?
C5 C6 N C1 -4.4(5) . . . . ?
C5 C6 N C23 -176.1(3) . . . . ?
C5 C40 C41 C42 -179.1(4) . . . . ?
C6 N2 C22 C23 0.9(4) . . . . ?
C6 N2 C22 C31 -177.7(3) . . . . ?
C6 C5 C40 C39 178.6(3) . . . . ?
C6 C5 C40 C41 -1.3(5) . . . . ?
C6 N C23 C22 0.0(3) . . . . ?
C6 N C23 C24 -179.7(4) . . . . ?
N C1 C8 C9 -178.1(3) . . . . ?
N C1 C45 C46 179.1(3) . . . . ?
N C23 C24 C25 6.9(6) . . . . ?
N C23 C24 C29 -174.8(3) . . . . ?
C8 C1 N C6 75.6(4) . . . . ?
C8 C1 N C23 -114.7(4) . . . . ?
C8 C1 C45 C46 1.4(5) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C8 C9 C10 C46 0.7(5) . . . . ?
C8 C9 C17 C16 -179.7(3) . . . . ?
C8 C9 C17 C18 60.0(5) . . . . ?
C8 C9 C17 C20 -60.7(5) . . . . ?
C9 C10 C11 C12 179.3(4) . . . . ?
C9 C10 C11 C16 -0.2(4) . . . . ?
C9 C10 C46 C45 0.3(5) . . . . ?
C9 C17 C18 C19 56.6(5) . . . . ?
C9 C17 C20 C21 -56.3(5) . . . . ?
C10 C9 C17 C16 0.3(4) . . . . ?
C10 C9 C17 C18 -120.0(4) . . . . ?
C10 C9 C17 C20 119.3(4) . . . . ?
C10 C11 C12 C13 -179.6(4) . . . . ?
C10 C11 C16 C15 179.8(4) . . . . ?
C10 C11 C16 C17 0.4(4) . . . . ?
C11 C10 C46 C45 -178.6(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C11 C16 C17 C9 -0.4(4) . . . . ?
C11 C16 C17 C18 118.6(4) . . . . ?
C11 C16 C17 C20 -118.6(4) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
C12 C11 C16 C17 -179.2(4) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C11 0.0(6) . . . . ?
C14 C15 C16 C17 179.3(4) . . . . ?
C15 C16 C17 C9 -179.8(4) . . . . ?
C15 C16 C17 C18 -60.7(6) . . . . ?
C15 C16 C17 C20 62.1(6) . . . . ?
C16 C11 C12 C13 -0.2(6) . . . . ?
C16 C17 C18 C19 -56.3(5) . . . . ?
C16 C17 C20 C21 55.9(5) . . . . ?
C17 C9 C10 C11 -0.1(4) . . . . ?
C17 C9 C10 C46 -179.3(3) . . . . ?
C18 C17 C20 C21 -178.7(4) . . . . ?
C20 C17 C18 C19 178.8(4) . . . . ?
C22 N2 C6 C5 175.6(3) . . . . ?
C22 N2 C6 N -0.9(4) . . . . ?
C22 C23 C24 C25 -172.7(3) . . . . ?
C22 C23 C24 C29 5.6(5) . . . . ?
C22 C31 C32 C33 178.6(4) . . . . ?
C23 C22 C31 C30 -2.1(5) . . . . ?
C23 C22 C31 C32 178.8(3) . . . . ?
C23 C24 C25 C26 -178.2(4) . . . . ?
C23 C24 C29 C28 176.2(3) . . . . ?
C23 C24 C29 C30 -4.8(5) . . . . ?
C24 C25 C26 C27 1.3(6) . . . . ?
C24 C29 C30 C31 0.8(5) . . . . ?
C24 C29 C30 C35 -177.0(3) . . . . ?
C25 C24 C29 C28 -5.3(5) . . . . ?
C25 C24 C29 C30 173.7(3) . . . . ?
C25 C26 C27 C28 -4.2(7) . . . . ?
C26 C27 C28 C29 2.2(7) . . . . ?
C27 C28 C29 C24 2.6(6) . . . . ?
C27 C28 C29 C30 -176.4(4) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C28 C29 C30 C35 2.0(6) . . . . ?
C29 C24 C25 C26 3.5(6) . . . . ?
C29 C30 C31 C22 2.8(5) . . . . ?
C29 C30 C31 C32 -178.1(3) . . . . ?
C29 C30 C35 C34 179.2(4) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C22 C23 N 178.1(3) . . . . ?
C31 C22 C23 C24 -2.2(5) . . . . ?
C31 C30 C35 C34 1.3(6) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C33 C34 C35 C30 -1.7(7) . . . . ?
C35 C30 C31 C22 -179.3(3) . . . . ?
C35 C30 C31 C32 -0.2(5) . . . . ?
C36 C47 C2 C3 0.8(8) . . . . ?
C37 C4 C5 C6 1.2(5) . . . . ?
C37 C4 C5 C40 179.1(3) . . . . ?
C38 C3 C4 C5 -0.7(6) . . . . ?
C38 C3 C4 C37 -179.6(4) . . . . ?
C38 C39 C40 C5 -1.4(5) . . . . ?
C38 C39 C40 C41 178.6(4) . . . . ?
C38 C39 C44 C43 -179.6(4) . . . . ?
C39 C40 C41 C42 1.0(6) . . . . ?
C40 C5 C6 N2 -84.6(4) . . . . ?
C40 C5 C6 N 91.6(4) . . . . ?
C40 C39 C44 C43 0.0(6) . . . . ?
C40 C41 C42 C43 0.2(6) . . . . ?
C41 C42 C43 C44 -1.3(7) . . . . ?
C42 C43 C44 C39 1.2(7) . . . . ?
C44 C39 C40 C5 179.0(3) . . . . ?
C44 C39 C40 C41 -1.1(5) . . . . ?
C45 C1 N C6 -102.1(4) . . . . ?
C45 C1 N C23 67.5(5) . . . . ?
C45 C1 C8 C9 -0.4(5) . . . . ?
C46 C10 C11 C12 -1.6(7) . . . . ?
C46 C10 C11 C16 178.9(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'
