# Supplementary Information (SI) for Chemical Science.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2372817'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H27 N3 O2 S'
_chemical_formula_weight         469.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4004(5)
_cell_length_b                   10.1110(7)
_cell_length_c                   13.6049(9)
_cell_angle_alpha                97.488(2)
_cell_angle_beta                 104.094(2)
_cell_angle_gamma                95.420(2)
_cell_volume                     1232.74(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8984
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      25.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS-2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48138
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         25.657
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4655
_reflns_number_gt                3476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.4329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4655
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.4284(4) 0.8189(3) 0.4335(2) 0.0773(9) Uani 1 1 d . . . . .
H1 H 0.512591 0.780770 0.427113 0.093 Uiso 1 1 calc R U . . .
C2 C 0.3416(4) 0.8576(3) 0.3480(2) 0.0795(9) Uani 1 1 d . . . . .
H2 H 0.367406 0.846534 0.285968 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2175(4) 0.9122(3) 0.3558(2) 0.0765(9) Uani 1 1 d . . . . .
H3 H 0.156522 0.938756 0.298971 0.092 Uiso 1 1 calc R U . . .
C4 C 0.1832(3) 0.9278(3) 0.4491(2) 0.0604(7) Uani 1 1 d . . . . .
H4 H 0.098794 0.964793 0.456375 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2764(2) 0.8875(2) 0.53138(17) 0.0437(5) Uani 1 1 d . . . . .
C6 C 0.2437(2) 0.9061(2) 0.63516(17) 0.0391(5) Uani 1 1 d . . . . .
C7 C 0.3407(2) 0.8773(2) 0.81564(17) 0.0441(5) Uani 1 1 d . . . . .
H7A H 0.240423 0.883634 0.820822 0.053 Uiso 1 1 calc R U . . .
H7B H 0.402999 0.958164 0.855105 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3947(2) 0.7550(2) 0.85993(16) 0.0363(5) Uani 1 1 d . . . . .
H8 H 0.322284 0.675777 0.826880 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4125(2) 0.7720(2) 0.97638(16) 0.0423(5) Uani 1 1 d . . . . .
H9A H 0.452314 0.694319 1.001858 0.051 Uiso 1 1 calc R U . . .
H9B H 0.483852 0.850609 1.009025 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2709(2) 0.7875(2) 1.00738(16) 0.0380(5) Uani 1 1 d . . . . .
C11 C 0.2433(2) 0.9075(2) 1.05586(17) 0.0439(5) Uani 1 1 d . . . . .
H11 H 0.314547 0.982572 1.070415 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1120(3) 0.9184(2) 1.08323(17) 0.0473(6) Uani 1 1 d . . . . .
H12 H 0.096512 1.000862 1.115245 0.057 Uiso 1 1 calc R U . . .
C13 C 0.0032(2) 0.8091(2) 1.06392(17) 0.0428(5) Uani 1 1 d . . . . .
C14 C 0.0297(3) 0.6896(2) 1.01407(18) 0.0475(6) Uani 1 1 d . . . . .
H14 H -0.042355 0.615025 0.998439 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1607(2) 0.6786(2) 0.98695(18) 0.0458(6) Uani 1 1 d . . . . .
H15 H 0.175584 0.596341 0.954246 0.055 Uiso 1 1 calc R U . . .
C16 C -0.1397(3) 0.8199(3) 1.0944(2) 0.0670(8) Uani 1 1 d . . . . .
H16A H -0.211618 0.845155 1.039217 0.101 Uiso 1 1 calc R U . . .
H16B H -0.122547 0.886888 1.154426 0.101 Uiso 1 1 calc R U . . .
H16C H -0.175910 0.734641 1.109102 0.101 Uiso 1 1 calc R U . . .
C17 C 0.4356(2) 0.4862(2) 0.72313(17) 0.0402(5) Uani 1 1 d . . . . .
C18 C 0.3634(3) 0.3718(3) 0.7437(2) 0.0559(7) Uani 1 1 d . . . . .
H18 H 0.391089 0.346064 0.808121 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2490(3) 0.2957(3) 0.6670(3) 0.0706(8) Uani 1 1 d . . . . .
H19 H 0.199478 0.218693 0.680308 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2088(3) 0.3328(3) 0.5727(2) 0.0739(9) Uani 1 1 d . . . . .
H20 H 0.131697 0.281256 0.521845 0.089 Uiso 1 1 calc R U . . .
C21 C 0.2816(3) 0.4462(3) 0.5520(2) 0.0686(8) Uani 1 1 d . . . . .
H21 H 0.254145 0.470601 0.487134 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3950(3) 0.5240(3) 0.62711(18) 0.0519(6) Uani 1 1 d . . . . .
H22 H 0.443787 0.601038 0.613344 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7327(2) 0.6040(2) 0.77394(17) 0.0418(5) Uani 1 1 d . . . . .
C24 C 0.7829(3) 0.7200(3) 0.74259(19) 0.0518(6) Uani 1 1 d . . . . .
H24 H 0.732118 0.794580 0.744199 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9104(3) 0.7231(3) 0.7087(2) 0.0679(8) Uani 1 1 d . . . . .
H25 H 0.947119 0.801310 0.689007 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9827(3) 0.6124(4) 0.7040(2) 0.0722(9) Uani 1 1 d . . . . .
H26 H 1.067216 0.615178 0.679840 0.087 Uiso 1 1 calc R U . . .
C27 C 0.9315(3) 0.4969(4) 0.7347(2) 0.0718(9) Uani 1 1 d . . . . .
H27 H 0.981169 0.421863 0.731016 0.086 Uiso 1 1 calc R U . . .
C28 C 0.8064(3) 0.4921(3) 0.7709(2) 0.0566(7) Uani 1 1 d . . . . .
H28 H 0.772251 0.414747 0.792943 0.068 Uiso 1 1 calc R U . . .
N1 N 0.3988(2) 0.8329(2) 0.52540(16) 0.0587(6) Uani 1 1 d . . . . .
N2 N 0.3443(2) 0.8683(2) 0.70940(14) 0.0491(5) Uani 1 1 d . . . . .
H2A H 0.417883 0.835572 0.692787 0.059 Uiso 1 1 calc R U . . .
N3 N 0.53659(18) 0.73568(17) 0.83459(13) 0.0365(4) Uani 1 1 d . . . . .
O1 O 0.13356(18) 0.95329(19) 0.64777(13) 0.0587(5) Uani 1 1 d . . . . .
O2 O 0.60290(18) 0.51865(17) 0.90828(12) 0.0535(4) Uani 1 1 d . . . . .
S1 S 0.57476(6) 0.59287(6) 0.82298(4) 0.03702(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(3) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.338(3) . ?
C5 C6 1.509(3) . ?
C6 O1 1.220(2) . ?
C6 N2 1.328(3) . ?
C7 N2 1.445(3) . ?
C7 C8 1.521(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.481(2) . ?
C8 C9 1.537(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.506(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.382(3) . ?
C10 C15 1.388(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 C16 1.509(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.380(3) . ?
C17 C22 1.383(3) . ?
C17 S1 1.791(2) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.380(3) . ?
C23 C28 1.383(3) . ?
C23 S1 1.770(2) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N2 H2A 0.8600 . ?
N3 S1 1.5181(18) . ?
O2 S1 1.4474(16) . ?

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
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 C6 116.70(19) . . ?
C4 C5 C6 120.0(2) . . ?
O1 C6 N2 124.0(2) . . ?
O1 C6 C5 121.42(19) . . ?
N2 C6 C5 114.53(19) . . ?
N2 C7 C8 110.93(18) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C7 107.61(17) . . ?
N3 C8 C9 111.32(16) . . ?
C7 C8 C9 111.56(18) . . ?
N3 C8 H8 108.8 . . ?
C7 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C10 C9 C8 114.12(16) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 117.0(2) . . ?
C11 C10 C9 122.9(2) . . ?
C15 C10 C9 120.1(2) . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 117.3(2) . . ?
C14 C13 C16 121.1(2) . . ?
C12 C13 C16 121.6(2) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 121.5(2) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.4(2) . . ?
C18 C17 S1 120.19(19) . . ?
C22 C17 S1 119.26(17) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.3(2) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C24 C23 C28 121.2(2) . . ?
C24 C23 S1 121.80(18) . . ?
C28 C23 S1 116.96(19) . . ?
C23 C24 C25 118.6(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
C1 N1 C5 116.3(2) . . ?
C6 N2 C7 125.70(18) . . ?
C6 N2 H2A 117.2 . . ?
C7 N2 H2A 117.2 . . ?
C8 N3 S1 116.87(14) . . ?
O2 S1 N3 122.13(10) . . ?
O2 S1 C23 108.73(10) . . ?
N3 S1 C23 104.36(11) . . ?
O2 S1 C17 105.46(11) . . ?
N3 S1 C17 110.49(10) . . ?
C23 S1 C17 104.40(10) . . ?

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 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C3 C4 C5 C6 178.6(2) . . . . ?
N1 C5 C6 O1 -178.9(2) . . . . ?
C4 C5 C6 O1 2.0(4) . . . . ?
N1 C5 C6 N2 1.6(3) . . . . ?
C4 C5 C6 N2 -177.5(2) . . . . ?
N2 C7 C8 N3 49.6(2) . . . . ?
N2 C7 C8 C9 171.97(18) . . . . ?
N3 C8 C9 C10 -178.06(18) . . . . ?
C7 C8 C9 C10 61.7(3) . . . . ?
C8 C9 C10 C11 -109.1(2) . . . . ?
C8 C9 C10 C15 70.5(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C11 C12 179.9(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C16 179.4(2) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C16 C13 C14 C15 -179.3(2) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C9 C10 C15 C14 -179.8(2) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
S1 C17 C18 C19 175.60(19) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
S1 C17 C22 C21 -176.0(2) . . . . ?
C28 C23 C24 C25 -0.7(4) . . . . ?
S1 C23 C24 C25 177.57(19) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C23 1.2(4) . . . . ?
C24 C23 C28 C27 -0.7(4) . . . . ?
S1 C23 C28 C27 -179.0(2) . . . . ?
C2 C1 N1 C5 0.3(5) . . . . ?
C4 C5 N1 C1 0.2(4) . . . . ?
C6 C5 N1 C1 -178.8(2) . . . . ?
O1 C6 N2 C7 -0.5(4) . . . . ?
C5 C6 N2 C7 179.0(2) . . . . ?
C8 C7 N2 C6 141.4(2) . . . . ?
C7 C8 N3 S1 -151.34(15) . . . . ?
C9 C8 N3 S1 86.1(2) . . . . ?
C8 N3 S1 O2 -65.35(17) . . . . ?
C8 N3 S1 C23 171.14(14) . . . . ?
C8 N3 S1 C17 59.45(17) . . . . ?
C24 C23 S1 O2 -140.1(2) . . . . ?
C28 C23 S1 O2 38.2(2) . . . . ?
C24 C23 S1 N3 -8.3(2) . . . . ?
C28 C23 S1 N3 170.00(18) . . . . ?
C24 C23 S1 C17 107.7(2) . . . . ?
C28 C23 S1 C17 -74.0(2) . . . . ?
C18 C17 S1 O2 10.2(2) . . . . ?
C22 C17 S1 O2 -173.70(18) . . . . ?
C18 C17 S1 N3 -123.58(19) . . . . ?
C22 C17 S1 N3 52.5(2) . . . . ?
C18 C17 S1 C23 124.75(19) . . . . ?
C22 C17 S1 C23 -59.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O1 0.93 2.57 3.351(3) 141.9 2_576 yes
N2 H2A N1 0.86 2.24 2.662(3) 110.4 . yes

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_917
_database_code_depnum_ccdc_archive 'CCDC 2372870'
loop_
_audit_author_name
_audit_author_address
'Dr. D. Elias Jesu Packiam'
;IIT Madras
India
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 N6 O2'
_chemical_formula_weight         662.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   9.9446(3)
_cell_length_b                   20.0301(7)
_cell_length_c                   18.2275(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.7521(16)
_cell_angle_gamma                90
_cell_volume                     3612.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5130
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.69

_exptl_crystal_description       Cuboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25840
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.515
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6367
_reflns_number_gt                3908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+1.0388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6367
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5990(4) 0.51901(15) 0.86828(16) 0.0920(9) Uani 1 1 d . . . . .
H1 H 0.5506 0.5295 0.8234 0.110 Uiso 1 1 calc R U . . .
C2 C 0.7067(4) 0.55888(14) 0.8931(2) 0.0927(10) Uani 1 1 d . . . . .
H2 H 0.7302 0.5952 0.8653 0.111 Uiso 1 1 calc R U . . .
C3 C 0.7778(3) 0.54467(14) 0.9581(2) 0.0901(9) Uani 1 1 d . . . . .
H3 H 0.8499 0.5714 0.9763 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7416(3) 0.49005(12) 0.99661(16) 0.0743(7) Uani 1 1 d . . . . .
H4 H 0.7895 0.4789 1.0414 0.089 Uiso 1 1 calc R U . . .
C5 C 0.6336(2) 0.45186(11) 0.96843(14) 0.0543(6) Uani 1 1 d . . . . .
C6 C 0.5958(2) 0.39096(11) 1.00857(13) 0.0527(6) Uani 1 1 d . . . . .
C7 C 0.4281(2) 0.30353(11) 1.01827(13) 0.0558(6) Uani 1 1 d . . . . .
H7A H 0.3313 0.3017 1.0046 0.067 Uiso 1 1 calc R U . . .
H7B H 0.4424 0.3108 1.0711 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4899(2) 0.23615(10) 1.00043(11) 0.0472(5) Uani 1 1 d . . . . .
H8 H 0.5885 0.2405 1.0067 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4475(2) 0.21452(11) 0.92112(12) 0.0561(6) Uani 1 1 d . . . . .
H9A H 0.3549 0.1988 0.9186 0.067 Uiso 1 1 calc R U . . .
H9B H 0.4479 0.2538 0.8900 0.067 Uiso 1 1 calc R U . . .
C10 C 0.53072(19) 0.16129(11) 0.88840(12) 0.0503(5) Uani 1 1 d . . . . .
C11 C 0.5825(2) 0.10579(12) 0.92711(14) 0.0639(6) Uani 1 1 d . . . . .
H11 H 0.5677 0.1008 0.9764 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6558(3) 0.05780(13) 0.89385(18) 0.0772(8) Uani 1 1 d . . . . .
H12 H 0.6893 0.0209 0.9207 0.093 Uiso 1 1 calc R U . . .
C13 C 0.6791(3) 0.06437(17) 0.8218(2) 0.0879(9) Uani 1 1 d . . . . .
H13 H 0.7281 0.0320 0.7994 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6302(3) 0.11880(17) 0.78276(17) 0.0905(9) Uani 1 1 d . . . . .
H14 H 0.6463 0.1237 0.7337 0.109 Uiso 1 1 calc R U . . .
C15 C 0.5567(2) 0.16663(13) 0.81591(14) 0.0692(7) Uani 1 1 d . . . . .
H15 H 0.5240 0.2034 0.7885 0.083 Uiso 1 1 calc R U . . .
C16 C 0.5069(2) 0.17874(10) 1.12302(12) 0.0466(5) Uani 1 1 d . . . . .
C17 C 0.6233(2) 0.21213(11) 1.15178(12) 0.0552(6) Uani 1 1 d . . . . .
H17 H 0.6639 0.2430 1.1230 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6784(3) 0.19944(13) 1.22306(14) 0.0688(7) Uani 1 1 d . . . . .
H18 H 0.7569 0.2216 1.2414 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6199(3) 0.15494(15) 1.26714(15) 0.0770(8) Uani 1 1 d . . . . .
H19 H 0.6582 0.1467 1.3149 0.092 Uiso 1 1 calc R U . . .
C20 C 0.5034(3) 0.12264(13) 1.23963(15) 0.0715(7) Uani 1 1 d . . . . .
H20 H 0.4624 0.0927 1.2694 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4472(2) 0.13410(11) 1.16903(13) 0.0560(6) Uani 1 1 d . . . . .
H21 H 0.3683 0.1119 1.1515 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0201(3) -0.03434(14) 0.85455(15) 0.0881(9) Uani 1 1 d . . . . .
H22 H -0.0550 -0.0574 0.8331 0.106 Uiso 1 1 calc R U . . .
C23 C 0.1447(5) -0.05367(18) 0.83792(19) 0.1141(13) Uani 1 1 d . . . . .
H23 H 0.1537 -0.0884 0.8049 0.137 Uiso 1 1 calc R U . . .
C24 C 0.2558(4) -0.0216(2) 0.8703(2) 0.1151(13) Uani 1 1 d . . . . .
H24 H 0.3419 -0.0341 0.8598 0.138 Uiso 1 1 calc R U . . .
C25 C 0.2386(3) 0.02988(15) 0.91889(17) 0.0847(9) Uani 1 1 d . . . . .
H25 H 0.3128 0.0522 0.9425 0.102 Uiso 1 1 calc R U . . .
C26 C 0.1099(2) 0.04717(11) 0.93154(13) 0.0546(6) Uani 1 1 d . . . . .
C27 C 0.0857(2) 0.10399(11) 0.98178(12) 0.0514(5) Uani 1 1 d . . . . .
C28 C -0.0829(2) 0.18018(10) 1.02375(13) 0.0539(6) Uani 1 1 d . . . . .
H28A H -0.0482 0.1722 1.0747 0.065 Uiso 1 1 calc R U . . .
H28B H -0.1808 0.1807 1.0213 0.065 Uiso 1 1 calc R U . . .
C29 C -0.03409(19) 0.24851(10) 1.00019(11) 0.0472(5) Uani 1 1 d . . . . .
H29 H 0.0640 0.2458 0.9987 0.057 Uiso 1 1 calc R U . . .
C30 C -0.0964(2) 0.26927(11) 0.92346(12) 0.0582(6) Uani 1 1 d . . . . .
H30A H -0.1007 0.2306 0.8913 0.070 Uiso 1 1 calc R U . . .
H30B H -0.1882 0.2845 0.9268 0.070 Uiso 1 1 calc R U . . .
C31 C -0.0185(2) 0.32365(11) 0.88978(11) 0.0513(5) Uani 1 1 d . . . . .
C32 C 0.1001(3) 0.30919(15) 0.86037(15) 0.0841(9) Uani 1 1 d . . . . .
H32 H 0.1292 0.2651 0.8596 0.101 Uiso 1 1 calc R U . . .
C33 C 0.1765(3) 0.35802(18) 0.83216(18) 0.0997(10) Uani 1 1 d . . . . .
H33 H 0.2568 0.3468 0.8131 0.120 Uiso 1 1 calc R U . . .
C34 C 0.1359(3) 0.42261(17) 0.83195(15) 0.0880(9) Uani 1 1 d . . . . .
H34 H 0.1879 0.4558 0.8130 0.106 Uiso 1 1 calc R U . . .
C35 C 0.0181(3) 0.43830(14) 0.85982(17) 0.0882(9) Uani 1 1 d . . . . .
H35 H -0.0111 0.4824 0.8595 0.106 Uiso 1 1 calc R U . . .
C36 C -0.0579(2) 0.38916(13) 0.88846(15) 0.0716(7) Uani 1 1 d . . . . .
H36 H -0.1382 0.4007 0.9074 0.086 Uiso 1 1 calc R U . . .
C37 C 0.0152(2) 0.30834(10) 1.12042(12) 0.0462(5) Uani 1 1 d . . . . .
C38 C -0.0271(2) 0.35541(11) 1.16932(13) 0.0609(6) Uani 1 1 d . . . . .
H38 H -0.1082 0.3779 1.1577 0.073 Uiso 1 1 calc R U . . .
C39 C 0.0498(3) 0.36898(13) 1.23468(15) 0.0777(8) Uani 1 1 d . . . . .
H39 H 0.0200 0.4007 1.2666 0.093 Uiso 1 1 calc R U . . .
C40 C 0.1702(3) 0.33633(14) 1.25347(15) 0.0806(8) Uani 1 1 d . . . . .
H40 H 0.2228 0.3464 1.2972 0.097 Uiso 1 1 calc R U . . .
C41 C 0.2108(3) 0.28876(12) 1.20642(14) 0.0684(7) Uani 1 1 d . . . . .
H41 H 0.2913 0.2660 1.2189 0.082 Uiso 1 1 calc R U . . .
C42 C 0.1351(2) 0.27393(11) 1.14108(12) 0.0532(6) Uani 1 1 d . . . . .
H42 H 0.1640 0.2408 1.1105 0.064 Uiso 1 1 calc R U . . .
N1 N 0.5598(2) 0.46542(10) 0.90569(12) 0.0703(6) Uani 1 1 d . . . . .
N2 N 0.48301(17) 0.36005(9) 0.98123(10) 0.0550(5) Uani 1 1 d . . . . .
H2A H 0.4415 0.3740 0.9404 0.066 Uiso 1 1 calc R U . . .
N3 N 0.45123(17) 0.18593(9) 1.05135(10) 0.0547(5) Uani 1 1 d . . . . .
H3A H 0.3885 0.1584 1.0355 0.066 Uiso 1 1 calc R U . . .
N4 N 0.0004(2) 0.01591(10) 0.90000(10) 0.0637(5) Uani 1 1 d . . . . .
N5 N -0.04134(16) 0.12559(8) 0.97873(10) 0.0514(5) Uani 1 1 d . . . . .
H5 H -0.1015 0.1064 0.9487 0.062 Uiso 1 1 calc R U . . .
N6 N -0.06026(17) 0.29921(9) 1.05348(10) 0.0567(5) Uani 1 1 d . . . . .
H6 H -0.1277 0.3255 1.0427 0.068 Uiso 1 1 calc R U . . .
O1 O 0.66601(16) 0.37075(8) 1.06319(10) 0.0762(5) Uani 1 1 d . . . . .
O2 O 0.17802(15) 0.12940(8) 1.02256(10) 0.0745(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(3) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.324(3) . ?
C5 C6 1.490(3) . ?
C6 O1 1.226(3) . ?
C6 N2 1.334(3) . ?
C7 N2 1.452(3) . ?
C7 C8 1.531(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.446(3) . ?
C8 C9 1.527(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.509(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.376(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.375(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N4 1.331(3) . ?
C22 C23 1.361(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(3) . ?
C25 H25 0.9300 . ?
C26 N4 1.335(3) . ?
C26 C27 1.495(3) . ?
C27 O2 1.232(2) . ?
C27 N5 1.331(2) . ?
C28 N5 1.452(2) . ?
C28 C29 1.528(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N6 1.447(3) . ?
C29 C30 1.529(3) . ?
C29 H29 0.9800 . ?
C30 C31 1.503(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.369(3) . ?
C31 C32 1.374(3) . ?
C32 C33 1.370(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.355(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N6 1.379(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.396(3) . ?
C38 C39 1.377(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6 0.8600 . ?

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
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.6(2) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 119.9(2) . . ?
O1 C6 N2 122.6(2) . . ?
O1 C6 C5 121.2(2) . . ?
N2 C6 C5 116.1(2) . . ?
N2 C7 C8 114.25(17) . . ?
N2 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C9 110.14(17) . . ?
N3 C8 C7 109.80(16) . . ?
C9 C8 C7 111.88(18) . . ?
N3 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C7 C8 H8 108.3 . . ?
C10 C9 C8 117.68(17) . . ?
C10 C9 H9A 107.9 . . ?
C8 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
C8 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C15 C10 C11 117.0(2) . . ?
C15 C10 C9 119.2(2) . . ?
C11 C10 C9 123.7(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 121.7(3) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N3 C16 C17 123.2(2) . . ?
N3 C16 C21 118.8(2) . . ?
C17 C16 C21 117.9(2) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
N4 C22 C23 123.2(3) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N4 C26 C25 123.0(2) . . ?
N4 C26 C27 116.50(18) . . ?
C25 C26 C27 120.5(2) . . ?
O2 C27 N5 122.5(2) . . ?
O2 C27 C26 121.85(19) . . ?
N5 C27 C26 115.61(19) . . ?
N5 C28 C29 113.53(16) . . ?
N5 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N5 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
N6 C29 C28 110.88(17) . . ?
N6 C29 C30 109.84(17) . . ?
C28 C29 C30 112.92(17) . . ?
N6 C29 H29 107.7 . . ?
C28 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C30 C29 113.09(17) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 116.8(2) . . ?
C36 C31 C30 122.9(2) . . ?
C32 C31 C30 120.3(2) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.7(2) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
N6 C37 C38 118.94(19) . . ?
N6 C37 C42 123.22(19) . . ?
C38 C37 C42 117.8(2) . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 118.6(3) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.5(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 120.3(2) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C5 N1 C1 115.9(2) . . ?
C6 N2 C7 121.98(19) . . ?
C6 N2 H2A 119.0 . . ?
C7 N2 H2A 119.0 . . ?
C16 N3 C8 125.11(17) . . ?
C16 N3 H3A 117.4 . . ?
C8 N3 H3A 117.4 . . ?
C22 N4 C26 117.3(2) . . ?
C27 N5 C28 122.95(18) . . ?
C27 N5 H5 118.5 . . ?
C28 N5 H5 118.5 . . ?
C37 N6 C29 124.64(17) . . ?
C37 N6 H6 117.7 . . ?
C29 N6 H6 117.7 . . ?

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 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 N1 -1.0(4) . . . . ?
C3 C4 C5 C6 178.0(2) . . . . ?
N1 C5 C6 O1 172.8(2) . . . . ?
C4 C5 C6 O1 -6.3(3) . . . . ?
N1 C5 C6 N2 -6.7(3) . . . . ?
C4 C5 C6 N2 174.2(2) . . . . ?
N2 C7 C8 N3 167.52(17) . . . . ?
N2 C7 C8 C9 -69.9(2) . . . . ?
N3 C8 C9 C10 -75.6(2) . . . . ?
C7 C8 C9 C10 161.96(18) . . . . ?
C8 C9 C10 C15 -140.9(2) . . . . ?
C8 C9 C10 C11 39.9(3) . . . . ?
C15 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C11 C12 178.6(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C11 C10 C15 C14 0.5(4) . . . . ?
C9 C10 C15 C14 -178.8(2) . . . . ?
C13 C14 C15 C10 0.0(4) . . . . ?
N3 C16 C17 C18 -176.0(2) . . . . ?
C21 C16 C17 C18 1.8(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
N3 C16 C21 C20 176.46(19) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
N4 C22 C23 C24 1.6(5) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 N4 1.1(4) . . . . ?
C24 C25 C26 C27 -178.0(2) . . . . ?
N4 C26 C27 O2 168.3(2) . . . . ?
C25 C26 C27 O2 -12.5(3) . . . . ?
N4 C26 C27 N5 -12.5(3) . . . . ?
C25 C26 C27 N5 166.7(2) . . . . ?
N5 C28 C29 N6 -171.13(17) . . . . ?
N5 C28 C29 C30 65.1(2) . . . . ?
N6 C29 C30 C31 74.4(2) . . . . ?
C28 C29 C30 C31 -161.27(17) . . . . ?
C29 C30 C31 C36 -101.4(3) . . . . ?
C29 C30 C31 C32 76.7(3) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
C30 C31 C32 C33 -177.1(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
C30 C31 C36 C35 177.4(2) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
N6 C37 C38 C39 -175.9(2) . . . . ?
C42 C37 C38 C39 2.3(3) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C38 C39 C40 C41 -1.4(4) . . . . ?
C39 C40 C41 C42 0.9(4) . . . . ?
C40 C41 C42 C37 1.2(4) . . . . ?
N6 C37 C42 C41 175.3(2) . . . . ?
C38 C37 C42 C41 -2.8(3) . . . . ?
C4 C5 N1 C1 1.9(3) . . . . ?
C6 C5 N1 C1 -177.1(2) . . . . ?
C2 C1 N1 C5 -1.3(4) . . . . ?
O1 C6 N2 C7 5.9(3) . . . . ?
C5 C6 N2 C7 -174.67(17) . . . . ?
C8 C7 N2 C6 -84.9(2) . . . . ?
C17 C16 N3 C8 -11.1(3) . . . . ?
C21 C16 N3 C8 171.19(18) . . . . ?
C9 C8 N3 C16 159.30(18) . . . . ?
C7 C8 N3 C16 -77.1(2) . . . . ?
C23 C22 N4 C26 -1.6(4) . . . . ?
C25 C26 N4 C22 0.2(3) . . . . ?
C27 C26 N4 C22 179.3(2) . . . . ?
O2 C27 N5 C28 -0.9(3) . . . . ?
C26 C27 N5 C28 179.87(18) . . . . ?
C29 C28 N5 C27 71.7(3) . . . . ?
C38 C37 N6 C29 -174.81(19) . . . . ?
C42 C37 N6 C29 7.1(3) . . . . ?
C28 C29 N6 C37 77.0(2) . . . . ?
C30 C29 N6 C37 -157.45(19) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.035



