# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PVB-MD-55
_database_code_depnum_ccdc_archive 'CCDC 2170781'
loop_
_audit_author_name
_audit_author_address
'subash Sahoo'
;Panjab University Chandigarh
India
;
_audit_update_record             
;
2022-05-05 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C29 H22 N2)'
_chemical_formula_sum            'C58 H44 N4'
_chemical_compound_source        synthesized
_chemical_formula_weight         796.97
_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'
_chemical_absolute_configuration ?
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'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293(2)
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.
;

_cell_length_a                   9.5849(5)
_cell_length_b                   17.0570(7)
_cell_length_c                   26.1460(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4274.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11610
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1600
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22670
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.197
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube x-ray'
_diffrn_source_type              'supernova Mo'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                3569
_reflns_number_total             8007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      0.916
_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)+(0.0796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1779
_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:
 C19(H19A,H19B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C10(H10), C28(H28), C52(H52), C50(H50), C9(H9), C51(H51),
 C16(H16), C6(H6), C38(H38), C22(H22), C33(H33), C4(H4), C25(H25), C23(H23),
 C14(H14), C8(H8), C31(H31), C32(H32), C15(H15), C57(H57), C45(H45), C43(H43),
 C5(H5), C27(H27), C56(H56), C26(H26), C37(H37), C36(H36), C35(H35), C44(H44),
 C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.2929(4) -0.5506(2) -0.61365(16) 0.0551(11) Uani 1 1 d . . . . .
N3 N -0.8155(5) -0.4500(2) -0.05412(17) 0.0611(12) Uani 1 1 d . . . . .
N4 N -0.7098(5) -0.4582(2) -0.13102(17) 0.0611(12) Uani 1 1 d . . . . .
N1 N -0.1880(4) -0.5696(2) -0.68918(16) 0.0588(12) Uani 1 1 d . . . . .
C20 C -0.2517(6) -0.5246(3) -0.5207(2) 0.0526(14) Uani 1 1 d . . . . .
C2 C -0.2243(5) -0.3877(3) -0.6939(2) 0.0525(14) Uani 1 1 d . . . . .
C40 C -0.7847(6) -0.4958(3) -0.0935(2) 0.0576(14) Uani 1 1 d . . . . .
C49 C -0.7481(6) -0.4700(3) -0.2246(2) 0.0539(14) Uani 1 1 d . . . . .
C12 C -0.2501(5) -0.6386(3) -0.6735(2) 0.0557(14) Uani 1 1 d . . . . .
C29 C -0.2937(6) -0.4884(3) -0.4739(2) 0.0560(14) Uani 1 1 d . . . . .
C24 C -0.2133(7) -0.4986(3) -0.4295(2) 0.0625(15) Uani 1 1 d . . . . .
C17 C -0.3169(6) -0.6280(3) -0.6267(2) 0.0579(14) Uani 1 1 d . . . . .
C41 C -0.7547(6) -0.3779(3) -0.0663(2) 0.0570(14) Uani 1 1 d . . . . .
C3 C -0.3088(6) -0.4150(3) -0.7345(2) 0.0648(15) Uani 1 1 d . . . . .
H3 H -0.335255 -0.467433 -0.735285 0.078 Uiso 1 1 calc R U . . .
C39 C -0.7862(5) -0.6318(3) -0.0573(2) 0.0579(14) Uani 1 1 d . . . . .
C11 C -0.2167(6) -0.5191(3) -0.6526(2) 0.0533(14) Uani 1 1 d . . . . .
C7 C -0.1834(6) -0.3066(3) -0.6949(2) 0.0633(16) Uani 1 1 d . . . . .
C1 C -0.1768(6) -0.4352(3) -0.6531(2) 0.0538(14) Uani 1 1 d . . . . .
C21 C -0.1329(6) -0.5685(3) -0.5219(2) 0.0644(15) Uani 1 1 d . . . . .
H21 H -0.104445 -0.591307 -0.552476 0.077 Uiso 1 1 calc R U . . .
C13 C -0.2531(6) -0.7117(3) -0.6979(2) 0.0680(16) Uani 1 1 d . . . . .
C30 C -0.8257(5) -0.5789(3) -0.0970(2) 0.0566(14) Uani 1 1 d . . . . .
C46 C -0.6880(6) -0.3830(3) -0.1135(2) 0.0604(14) Uani 1 1 d . . . . .
C19 C -0.3421(5) -0.5126(3) -0.56731(19) 0.0585(14) Uani 1 1 d . . . . .
H19A H -0.435064 -0.531907 -0.559764 0.070 Uiso 1 1 calc R U . . .
H19B H -0.349667 -0.456757 -0.573773 0.070 Uiso 1 1 calc R U . . .
C10 C -0.0970(6) -0.4030(3) -0.6157(2) 0.0660(16) Uani 1 1 d . . . . .
H10 H -0.067324 -0.434506 -0.588772 0.079 Uiso 1 1 calc R U . . .
C28 C -0.4144(6) -0.4400(3) -0.4709(2) 0.0664(16) Uani 1 1 d . . . . .
H28 H -0.470895 -0.433063 -0.499431 0.080 Uiso 1 1 calc R U . . .
C48 C -0.6590(5) -0.4899(3) -0.1791(2) 0.0629(15) Uani 1 1 d . . . . .
H48A H -0.653364 -0.546537 -0.176153 0.075 Uiso 1 1 calc R U . . .
H48B H -0.565386 -0.470421 -0.185093 0.075 Uiso 1 1 calc R U . . .
C58 C -0.7050(7) -0.4978(3) -0.2730(2) 0.0637(15) Uani 1 1 d . . . . .
C52 C -0.9043(8) -0.4359(4) -0.3124(3) 0.085(2) Uani 1 1 d . . . . .
H52 H -0.956423 -0.423766 -0.341311 0.102 Uiso 1 1 calc R U . . .
C50 C -0.8693(6) -0.4284(3) -0.2215(2) 0.0667(16) Uani 1 1 d . . . . .
H50 H -0.901298 -0.411435 -0.189805 0.080 Uiso 1 1 calc R U . . .
C9 C -0.0578(6) -0.3239(3) -0.6164(2) 0.0745(18) Uani 1 1 d . . . . .
H9 H -0.001805 -0.303715 -0.590491 0.089 Uiso 1 1 calc R U . . .
C34 C -0.8256(7) -0.7111(3) -0.0613(3) 0.0708(17) Uani 1 1 d . . . . .
C51 C -0.9466(7) -0.4108(3) -0.2662(3) 0.0796(19) Uani 1 1 d . . . . .
H51 H -1.027979 -0.381351 -0.263509 0.095 Uiso 1 1 calc R U . . .
C16 C -0.3923(6) -0.6872(3) -0.6023(2) 0.0726(16) Uani 1 1 d . . . . .
H16 H -0.437799 -0.679463 -0.571261 0.087 Uiso 1 1 calc R U . . .
C6 C -0.2327(7) -0.2588(3) -0.7350(3) 0.0760(18) Uani 1 1 d . . . . .
H6 H -0.207760 -0.206086 -0.735800 0.091 Uiso 1 1 calc R U . . .
C38 C -0.7100(6) -0.6088(3) -0.0145(2) 0.0736(17) Uani 1 1 d . . . . .
H38 H -0.684445 -0.556460 -0.010901 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0531(6) -0.5794(3) -0.4775(3) 0.0746(17) Uani 1 1 d . . . . .
H22 H 0.027398 -0.609788 -0.478951 0.090 Uiso 1 1 calc R U . . .
C33 C -0.9018(7) -0.7362(3) -0.1052(3) 0.0816(19) Uani 1 1 d . . . . .
H33 H -0.927767 -0.788484 -0.108347 0.098 Uiso 1 1 calc R U . . .
C4 C -0.3525(6) -0.3660(3) -0.7726(2) 0.0781(18) Uani 1 1 d . . . . .
H4 H -0.407658 -0.385393 -0.799001 0.094 Uiso 1 1 calc R U . . .
C25 C -0.2518(7) -0.4619(4) -0.3836(2) 0.0821(18) Uani 1 1 d . . . . .
H25 H -0.199284 -0.469937 -0.354155 0.099 Uiso 1 1 calc R U . . .
C23 C -0.0915(7) -0.5464(3) -0.4327(3) 0.0725(17) Uani 1 1 d . . . . .
H23 H -0.037961 -0.554999 -0.403524 0.087 Uiso 1 1 calc R U . . .
C14 C -0.3252(7) -0.7696(3) -0.6735(3) 0.0814(19) Uani 1 1 d . . . . .
H14 H -0.328104 -0.819102 -0.688432 0.098 Uiso 1 1 calc R U . . .
C42 C -0.7573(6) -0.3082(3) -0.0385(3) 0.0736(18) Uani 1 1 d . . . . .
C53 C -0.7811(8) -0.4808(3) -0.3172(3) 0.0731(17) Uani 1 1 d . . . . .
C8 C -0.1017(7) -0.2770(3) -0.6548(3) 0.0730(18) Uani 1 1 d . . . . .
H8 H -0.077339 -0.224238 -0.654643 0.088 Uiso 1 1 calc R U . . .
C31 C -0.8993(6) -0.6055(3) -0.1381(2) 0.0716(16) Uani 1 1 d . . . . .
H31 H -0.925111 -0.570615 -0.163729 0.086 Uiso 1 1 calc R U . . .
C32 C -0.9366(6) -0.6846(3) -0.1424(3) 0.0781(18) Uani 1 1 d . . . . .
H32 H -0.985732 -0.701747 -0.170956 0.094 Uiso 1 1 calc R U . . .
C15 C -0.3940(7) -0.7582(3) -0.6278(3) 0.083(2) Uani 1 1 d . . . . .
H15 H -0.443268 -0.799799 -0.613572 0.100 Uiso 1 1 calc R U . . .
C57 C -0.5799(7) -0.5435(3) -0.2784(3) 0.0802(18) Uani 1 1 d . . . . .
H57 H -0.526519 -0.555827 -0.249848 0.096 Uiso 1 1 calc R U . . .
C45 C -0.6145(6) -0.3200(4) -0.1345(2) 0.0804(18) Uani 1 1 d . . . . .
H45 H -0.568330 -0.323206 -0.165681 0.096 Uiso 1 1 calc R U . . .
C43 C -0.6860(8) -0.2471(4) -0.0596(3) 0.091(2) Uani 1 1 d . . . . .
H43 H -0.684425 -0.199371 -0.042410 0.109 Uiso 1 1 calc R U . . .
C5 C -0.3151(8) -0.2876(3) -0.7721(3) 0.0857(19) Uani 1 1 d . . . . .
H5 H -0.347380 -0.254494 -0.797752 0.103 Uiso 1 1 calc R U . . .
C27 C -0.4469(7) -0.4039(3) -0.4259(3) 0.089(2) Uani 1 1 d . . . . .
H27 H -0.524813 -0.371471 -0.424265 0.107 Uiso 1 1 calc R U . . .
C47 C -0.8329(7) -0.3037(3) 0.0122(2) 0.093(2) Uani 1 1 d . . . . .
H47A H -0.799439 -0.344414 0.034351 0.139 Uiso 1 1 calc R U . . .
H47B H -0.931201 -0.310310 0.006659 0.139 Uiso 1 1 calc R U . . .
H47C H -0.815965 -0.253559 0.027629 0.139 Uiso 1 1 calc R U . . .
C56 C -0.5399(8) -0.5684(4) -0.3253(3) 0.101(2) Uani 1 1 d . . . . .
H56 H -0.457923 -0.597189 -0.328323 0.122 Uiso 1 1 calc R U . . .
C26 C -0.3654(8) -0.4147(4) -0.3822(3) 0.096(2) Uani 1 1 d . . . . .
H26 H -0.389249 -0.389359 -0.351916 0.116 Uiso 1 1 calc R U . . .
C18 C -0.1782(8) -0.7233(3) -0.7482(2) 0.093(2) Uani 1 1 d . . . . .
H18A H -0.093432 -0.693370 -0.748248 0.140 Uiso 1 1 calc R U . . .
H18B H -0.237034 -0.706126 -0.775715 0.140 Uiso 1 1 calc R U . . .
H18C H -0.156631 -0.777878 -0.752582 0.140 Uiso 1 1 calc R U . . .
C37 C -0.6715(7) -0.6619(4) 0.0228(3) 0.096(2) Uani 1 1 d . . . . .
H37 H -0.618352 -0.645773 0.050600 0.115 Uiso 1 1 calc R U . . .
C36 C -0.7133(8) -0.7399(4) 0.0182(3) 0.100(2) Uani 1 1 d . . . . .
H36 H -0.688145 -0.775810 0.043409 0.120 Uiso 1 1 calc R U . . .
C35 C -0.7906(8) -0.7644(4) -0.0227(3) 0.096(2) Uani 1 1 d . . . . .
H35 H -0.819865 -0.816263 -0.024907 0.115 Uiso 1 1 calc R U . . .
C44 C -0.6157(8) -0.2535(4) -0.1056(3) 0.096(2) Uani 1 1 d . . . . .
H44 H -0.566785 -0.210132 -0.117538 0.116 Uiso 1 1 calc R U . . .
C54 C -0.7360(10) -0.5086(4) -0.3658(3) 0.097(2) Uani 1 1 d . . . . .
H54 H -0.786592 -0.497173 -0.395233 0.117 Uiso 1 1 calc R U . . .
C55 C -0.6164(10) -0.5527(5) -0.3684(3) 0.110(3) Uani 1 1 d . . . . .
H55 H -0.586813 -0.572175 -0.399827 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C17 1.383(6) . ?
N2 C11 1.364(6) . ?
N2 C19 1.453(6) . ?
N3 C40 1.326(6) . ?
N3 C41 1.398(6) . ?
N4 C40 1.374(6) . ?
N4 C46 1.378(6) . ?
N4 C48 1.454(6) . ?
N1 C12 1.382(6) . ?
N1 C11 1.315(6) . ?
C20 C29 1.426(7) . ?
C20 C21 1.363(7) . ?
C20 C19 1.510(6) . ?
C2 C3 1.414(7) . ?
C2 C7 1.439(6) . ?
C2 C1 1.415(6) . ?
C40 C30 1.473(7) . ?
C49 C48 1.504(6) . ?
C49 C58 1.412(7) . ?
C49 C50 1.363(7) . ?
C12 C17 1.392(7) . ?
C12 C13 1.400(7) . ?
C29 C24 1.404(7) . ?
C29 C28 1.423(7) . ?
C24 C25 1.404(7) . ?
C24 C23 1.426(8) . ?
C17 C16 1.397(7) . ?
C41 C46 1.393(7) . ?
C41 C42 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(7) . ?
C39 C30 1.425(7) . ?
C39 C34 1.408(7) . ?
C39 C38 1.394(7) . ?
C11 C1 1.481(6) . ?
C7 C6 1.410(7) . ?
C7 C8 1.403(7) . ?
C1 C10 1.358(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(7) . ?
C13 C14 1.363(8) . ?
C13 C18 1.512(8) . ?
C30 C31 1.364(7) . ?
C46 C45 1.396(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.401(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.364(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C58 C53 1.398(7) . ?
C58 C57 1.437(8) . ?
C52 H52 0.9300 . ?
C52 C51 1.345(8) . ?
C52 C53 1.412(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.415(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.351(7) . ?
C34 C33 1.426(8) . ?
C34 C35 1.400(8) . ?
C51 H51 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.344(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.380(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.352(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.352(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.355(8) . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.379(8) . ?
C42 C43 1.363(8) . ?
C42 C47 1.511(8) . ?
C53 C54 1.425(9) . ?
C8 H8 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.399(7) . ?
C32 H32 0.9300 . ?
C15 H15 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.351(8) . ?
C45 H45 0.9300 . ?
C45 C44 1.361(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(9) . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.396(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C55 1.372(10) . ?
C26 H26 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C36 1.396(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.368(8) . ?
C35 H35 0.9300 . ?
C44 H44 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.373(10) . ?
C55 H55 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
C17 N2 C19 125.3(4) . . ?
C11 N2 C17 106.2(4) . . ?
C11 N2 C19 128.5(4) . . ?
C40 N3 C41 104.4(4) . . ?
C40 N4 C46 106.1(4) . . ?
C40 N4 C48 128.1(4) . . ?
C46 N4 C48 125.7(5) . . ?
C11 N1 C12 104.6(4) . . ?
C29 C20 C19 118.1(5) . . ?
C21 C20 C29 119.6(5) . . ?
C21 C20 C19 122.3(5) . . ?
C3 C2 C7 117.4(5) . . ?
C3 C2 C1 124.2(5) . . ?
C1 C2 C7 118.5(5) . . ?
N3 C40 N4 113.3(4) . . ?
N3 C40 C30 123.7(5) . . ?
N4 C40 C30 123.0(5) . . ?
C58 C49 C48 117.8(5) . . ?
C50 C49 C48 123.6(5) . . ?
C50 C49 C58 118.6(5) . . ?
N1 C12 C17 110.3(4) . . ?
N1 C12 C13 129.3(5) . . ?
C17 C12 C13 120.4(5) . . ?
C24 C29 C20 119.9(5) . . ?
C24 C29 C28 118.1(5) . . ?
C28 C29 C20 121.9(5) . . ?
C29 C24 C25 120.5(5) . . ?
C29 C24 C23 118.2(5) . . ?
C25 C24 C23 121.3(6) . . ?
N2 C17 C12 105.4(4) . . ?
N2 C17 C16 131.5(6) . . ?
C12 C17 C16 123.1(5) . . ?
C46 C41 N3 109.8(5) . . ?
C46 C41 C42 121.6(5) . . ?
C42 C41 N3 128.6(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C34 C39 C30 118.9(5) . . ?
C38 C39 C30 123.1(5) . . ?
C38 C39 C34 118.1(5) . . ?
N2 C11 C1 121.6(5) . . ?
N1 C11 N2 113.4(4) . . ?
N1 C11 C1 124.9(5) . . ?
C6 C7 C2 118.6(6) . . ?
C8 C7 C2 119.0(5) . . ?
C8 C7 C6 122.3(5) . . ?
C2 C1 C11 118.5(5) . . ?
C10 C1 C2 119.5(4) . . ?
C10 C1 C11 122.0(5) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C12 C13 C18 120.2(5) . . ?
C14 C13 C12 116.3(6) . . ?
C14 C13 C18 123.5(6) . . ?
C39 C30 C40 119.6(5) . . ?
C31 C30 C40 120.5(5) . . ?
C31 C30 C39 120.0(5) . . ?
N4 C46 C41 106.4(5) . . ?
N4 C46 C45 131.5(6) . . ?
C41 C46 C45 122.1(5) . . ?
N2 C19 C20 115.3(4) . . ?
N2 C19 H19A 108.5 . . ?
N2 C19 H19B 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C1 C10 H10 118.9 . . ?
C1 C10 C9 122.1(5) . . ?
C9 C10 H10 118.9 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(6) . . ?
C27 C28 H28 120.1 . . ?
N4 C48 C49 114.2(4) . . ?
N4 C48 H48A 108.7 . . ?
N4 C48 H48B 108.7 . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C58 C57 121.1(6) . . ?
C53 C58 C49 121.1(6) . . ?
C53 C58 C57 117.8(6) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(6) . . ?
C53 C52 H52 119.8 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(6) . . ?
C51 C50 H50 119.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.1 . . ?
C39 C34 C33 119.0(5) . . ?
C35 C34 C39 120.4(6) . . ?
C35 C34 C33 120.5(6) . . ?
C52 C51 C50 121.0(6) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C17 C16 H16 122.6 . . ?
C15 C16 C17 114.7(6) . . ?
C15 C16 H16 122.6 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.5(6) . . ?
C37 C38 H38 119.2 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.5 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.7(6) . . ?
C22 C23 H23 119.7 . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 123.0(6) . . ?
C15 C14 H14 118.5 . . ?
C41 C42 C47 120.6(6) . . ?
C43 C42 C41 115.6(6) . . ?
C43 C42 C47 123.8(6) . . ?
C58 C53 C52 118.4(7) . . ?
C58 C53 C54 120.7(7) . . ?
C52 C53 C54 120.9(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.4 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(6) . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.4(6) . . ?
C14 C15 H15 118.8 . . ?
C58 C57 H57 120.1 . . ?
C56 C57 C58 119.8(7) . . ?
C56 C57 H57 120.1 . . ?
C46 C45 H45 122.6 . . ?
C44 C45 C46 114.8(6) . . ?
C44 C45 H45 122.6 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.4(6) . . ?
C44 C43 H43 118.8 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C28 C27 H27 119.4 . . ?
C28 C27 C26 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C57 C56 H56 118.9 . . ?
C57 C56 C55 122.2(7) . . ?
C55 C56 H56 118.9 . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.3(7) . . ?
C36 C37 H37 120.3 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.8(6) . . ?
C35 C36 H36 119.6 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C45 C44 C43 123.5(6) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.7(7) . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 120.8(8) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?

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 C17 C16 C15 179.2(5) . . . . ?
N2 C11 C1 C2 -119.3(6) . . . . ?
N2 C11 C1 C10 60.5(7) . . . . ?
N3 C40 C30 C39 -55.8(7) . . . . ?
N3 C40 C30 C31 125.1(6) . . . . ?
N3 C41 C46 N4 1.1(6) . . . . ?
N3 C41 C46 C45 -178.0(5) . . . . ?
N3 C41 C42 C43 178.8(5) . . . . ?
N3 C41 C42 C47 0.1(9) . . . . ?
N4 C40 C30 C39 123.9(6) . . . . ?
N4 C40 C30 C31 -55.2(7) . . . . ?
N4 C46 C45 C44 -179.9(6) . . . . ?
N1 C12 C17 N2 -0.7(6) . . . . ?
N1 C12 C17 C16 178.0(5) . . . . ?
N1 C12 C13 C14 -178.9(5) . . . . ?
N1 C12 C13 C18 1.5(9) . . . . ?
N1 C11 C1 C2 58.3(7) . . . . ?
N1 C11 C1 C10 -121.9(6) . . . . ?
C20 C29 C24 C25 178.6(5) . . . . ?
C20 C29 C24 C23 -0.8(7) . . . . ?
C20 C29 C28 C27 -177.1(5) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C2 C7 C6 C5 -0.7(9) . . . . ?
C2 C7 C8 C9 2.0(9) . . . . ?
C2 C1 C10 C9 -0.9(8) . . . . ?
C40 N3 C41 C46 -0.1(6) . . . . ?
C40 N3 C41 C42 178.7(5) . . . . ?
C40 N4 C46 C41 -1.6(5) . . . . ?
C40 N4 C46 C45 177.3(6) . . . . ?
C40 N4 C48 C49 99.6(6) . . . . ?
C40 C30 C31 C32 178.8(5) . . . . ?
C49 C58 C53 C52 -1.1(8) . . . . ?
C49 C58 C53 C54 179.5(5) . . . . ?
C49 C58 C57 C56 -179.0(5) . . . . ?
C49 C50 C51 C52 1.4(8) . . . . ?
C12 N1 C11 N2 0.4(6) . . . . ?
C12 N1 C11 C1 -177.4(5) . . . . ?
C12 C17 C16 C15 1.0(8) . . . . ?
C12 C13 C14 C15 0.9(9) . . . . ?
C29 C20 C21 C22 1.2(7) . . . . ?
C29 C20 C19 N2 179.6(4) . . . . ?
C29 C24 C25 C26 -1.6(8) . . . . ?
C29 C24 C23 C22 1.5(8) . . . . ?
C29 C28 C27 C26 -1.3(9) . . . . ?
C24 C29 C28 C27 1.4(7) . . . . ?
C24 C25 C26 C27 1.7(10) . . . . ?
C17 N2 C11 N1 -0.9(6) . . . . ?
C17 N2 C11 C1 177.0(5) . . . . ?
C17 N2 C19 C20 83.7(6) . . . . ?
C17 C12 C13 C14 0.7(8) . . . . ?
C17 C12 C13 C18 -178.9(5) . . . . ?
C17 C16 C15 C14 0.6(9) . . . . ?
C41 N3 C40 N4 -1.0(6) . . . . ?
C41 N3 C40 C30 178.8(5) . . . . ?
C41 C46 C45 C44 -1.1(8) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
C3 C2 C7 C6 1.9(7) . . . . ?
C3 C2 C7 C8 178.8(5) . . . . ?
C3 C2 C1 C11 0.4(8) . . . . ?
C3 C2 C1 C10 -179.4(5) . . . . ?
C3 C4 C5 C6 1.6(10) . . . . ?
C39 C30 C31 C32 -0.4(8) . . . . ?
C39 C34 C33 C32 -0.4(9) . . . . ?
C39 C34 C35 C36 -2.4(9) . . . . ?
C39 C38 C37 C36 -1.9(10) . . . . ?
C11 N2 C17 C12 0.9(5) . . . . ?
C11 N2 C17 C16 -177.6(6) . . . . ?
C11 N2 C19 C20 -96.8(6) . . . . ?
C11 N1 C12 C17 0.2(6) . . . . ?
C11 N1 C12 C13 179.8(5) . . . . ?
C11 C1 C10 C9 179.3(5) . . . . ?
C7 C2 C3 C4 -1.4(8) . . . . ?
C7 C2 C1 C11 -178.8(5) . . . . ?
C7 C2 C1 C10 1.4(7) . . . . ?
C7 C6 C5 C4 -1.1(10) . . . . ?
C1 C2 C3 C4 179.4(5) . . . . ?
C1 C2 C7 C6 -178.8(5) . . . . ?
C1 C2 C7 C8 -1.9(7) . . . . ?
C1 C10 C9 C8 1.0(9) . . . . ?
C21 C20 C29 C24 -0.5(7) . . . . ?
C21 C20 C29 C28 178.0(5) . . . . ?
C21 C20 C19 N2 -0.5(7) . . . . ?
C21 C22 C23 C24 -0.9(8) . . . . ?
C13 C12 C17 N2 179.7(5) . . . . ?
C13 C12 C17 C16 -1.7(8) . . . . ?
C13 C14 C15 C16 -1.6(10) . . . . ?
C30 C39 C34 C33 0.9(8) . . . . ?
C30 C39 C34 C35 -179.0(5) . . . . ?
C30 C39 C38 C37 -178.9(5) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C46 N4 C40 N3 1.6(6) . . . . ?
C46 N4 C40 C30 -178.1(5) . . . . ?
C46 N4 C48 C49 -82.1(6) . . . . ?
C46 C41 C42 C43 -2.5(8) . . . . ?
C46 C41 C42 C47 178.8(5) . . . . ?
C46 C45 C44 C43 -1.3(10) . . . . ?
C19 N2 C17 C12 -179.5(4) . . . . ?
C19 N2 C17 C16 2.0(9) . . . . ?
C19 N2 C11 N1 179.6(5) . . . . ?
C19 N2 C11 C1 -2.6(8) . . . . ?
C19 C20 C29 C24 179.5(4) . . . . ?
C19 C20 C29 C28 -2.0(7) . . . . ?
C19 C20 C21 C22 -178.8(5) . . . . ?
C10 C9 C8 C7 -1.6(9) . . . . ?
C28 C29 C24 C25 0.0(7) . . . . ?
C28 C29 C24 C23 -179.4(5) . . . . ?
C28 C27 C26 C25 -0.2(10) . . . . ?
C48 N4 C40 N3 -179.8(5) . . . . ?
C48 N4 C40 C30 0.4(8) . . . . ?
C48 N4 C46 C41 179.8(5) . . . . ?
C48 N4 C46 C45 -1.2(9) . . . . ?
C48 C49 C58 C53 -179.1(5) . . . . ?
C48 C49 C58 C57 -0.2(7) . . . . ?
C48 C49 C50 C51 179.0(5) . . . . ?
C58 C49 C48 N4 179.2(4) . . . . ?
C58 C49 C50 C51 -2.7(7) . . . . ?
C58 C53 C54 C55 0.1(9) . . . . ?
C58 C57 C56 C55 -1.0(10) . . . . ?
C52 C53 C54 C55 -179.3(6) . . . . ?
C50 C49 C48 N4 -2.5(7) . . . . ?
C50 C49 C58 C53 2.5(7) . . . . ?
C50 C49 C58 C57 -178.6(5) . . . . ?
C34 C39 C30 C40 -179.7(5) . . . . ?
C34 C39 C30 C31 -0.5(8) . . . . ?
C34 C39 C38 C37 1.1(8) . . . . ?
C34 C33 C32 C31 -0.5(9) . . . . ?
C51 C52 C53 C58 -0.2(8) . . . . ?
C51 C52 C53 C54 179.2(6) . . . . ?
C6 C7 C8 C9 178.8(5) . . . . ?
C38 C39 C30 C40 0.3(8) . . . . ?
C38 C39 C30 C31 179.4(5) . . . . ?
C38 C39 C34 C33 -179.0(5) . . . . ?
C38 C39 C34 C35 1.1(8) . . . . ?
C38 C37 C36 C35 0.5(10) . . . . ?
C33 C34 C35 C36 177.7(6) . . . . ?
C25 C24 C23 C22 -177.8(5) . . . . ?
C23 C24 C25 C26 177.8(6) . . . . ?
C42 C41 C46 N4 -177.8(5) . . . . ?
C42 C41 C46 C45 3.1(8) . . . . ?
C42 C43 C44 C45 1.8(11) . . . . ?
C53 C58 C57 C56 -0.1(8) . . . . ?
C53 C52 C51 C50 0.1(9) . . . . ?
C53 C54 C55 C56 -1.3(10) . . . . ?
C8 C7 C6 C5 -177.5(6) . . . . ?
C57 C58 C53 C52 -180.0(5) . . . . ?
C57 C58 C53 C54 0.6(8) . . . . ?
C57 C56 C55 C54 1.8(11) . . . . ?
C47 C42 C43 C44 178.8(6) . . . . ?
C18 C13 C14 C15 -179.5(6) . . . . ?
C37 C36 C35 C34 1.6(10) . . . . ?
C35 C34 C33 C32 179.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

