# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2169839'
loop_
_audit_author_name
_audit_author_address
'Rajib Sarkar'
;North Eastern Hill University, Shillong
India
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 N6 O6'
_chemical_formula_weight         754.87

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.921(3)
_cell_length_b                   22.128(5)
_cell_length_c                   14.966(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.873(7)
_cell_angle_gamma                90
_cell_volume                     3912.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10546
_cell_measurement_theta_min      1.753
_cell_measurement_theta_max      29.029

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80405
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10174
_reflns_number_gt                5883
_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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.1239P)²+3.7309P] 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         10174
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2658
_refine_ls_wR_factor_gt          0.2220
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.5015(3) 0.09127(13) 0.4934(2) 0.0383(7) Uani 1 1 d . . . . .
C2 C 0.4887(2) 0.16111(12) 0.4996(2) 0.0347(6) Uani 1 1 d . . . . .
C3 C 0.3782(2) 0.16464(13) 0.5118(2) 0.0342(6) Uani 1 1 d . . . . .
C4 C 0.3188(3) 0.21311(14) 0.5243(2) 0.0413(7) Uani 1 1 d . . . . .
H4 H 0.342497 0.252397 0.520829 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2235(3) 0.20265(17) 0.5421(3) 0.0508(9) Uani 1 1 d . . . . .
H5 H 0.184160 0.235177 0.552488 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1860(3) 0.14457(18) 0.5448(3) 0.0538(9) Uani 1 1 d . . . . .
H6 H 0.120324 0.138554 0.554933 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2443(3) 0.09531(17) 0.5325(3) 0.0497(8) Uani 1 1 d . . . . .
H7 H 0.219473 0.056075 0.534354 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3407(3) 0.10649(14) 0.5175(2) 0.0397(7) Uani 1 1 d . . . . .
C9 C 0.4908(3) 0.19298(13) 0.4111(2) 0.0370(7) Uani 1 1 d . . . . .
C10 C 0.4328(3) 0.16340(14) 0.3192(2) 0.0410(7) Uani 1 1 d . . . . .
C11 C 0.4294(4) 0.19054(17) 0.2255(3) 0.0603(10) Uani 1 1 d . . . . .
H11A H 0.353178 0.186101 0.175742 0.072 Uiso 1 1 calc R U . . .
H11B H 0.479200 0.167186 0.204713 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4626(3) 0.25628(16) 0.2298(3) 0.0472(8) Uani 1 1 d . . . . .
C13 C 0.5652(3) 0.26662(18) 0.3251(3) 0.0527(9) Uani 1 1 d . . . . .
H13A H 0.629221 0.244876 0.322778 0.063 Uiso 1 1 calc R U . . .
H13B H 0.583784 0.309316 0.331260 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5474(3) 0.24656(14) 0.4142(2) 0.0431(7) Uani 1 1 d . . . . .
C15 C 0.3661(4) 0.2961(2) 0.2306(5) 0.0959(18) Uani 1 1 d . . . . .
H15A H 0.392592 0.336896 0.246582 0.144 Uiso 1 1 calc R U . . .
H15B H 0.340654 0.281187 0.278498 0.144 Uiso 1 1 calc R U . . .
H15C H 0.304492 0.295318 0.167266 0.144 Uiso 1 1 calc R U . . .
C16 C 0.4883(6) 0.2752(3) 0.1453(3) 0.104(2) Uani 1 1 d . . . . .
H16A H 0.544660 0.248859 0.140146 0.156 Uiso 1 1 calc R U . . .
H16B H 0.516258 0.315984 0.155105 0.156 Uiso 1 1 calc R U . . .
H16C H 0.420692 0.273078 0.086278 0.156 Uiso 1 1 calc R U . . .
C17 C 0.5855(2) 0.23517(14) 0.6315(2) 0.0385(7) Uani 1 1 d . . . . .
C18 C 0.5916(3) 0.24126(17) 0.7255(2) 0.0505(8) Uani 1 1 d . . . . .
H18 H 0.586426 0.206923 0.759279 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6049(3) 0.29666(19) 0.7702(3) 0.0568(9) Uani 1 1 d . . . . .
H19 H 0.611079 0.299192 0.834179 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6091(3) 0.34833(18) 0.7210(3) 0.0564(9) Uani 1 1 d . . . . .
H20 H 0.617938 0.385917 0.750969 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6001(3) 0.34342(16) 0.6259(3) 0.0517(8) Uani 1 1 d . . . . .
H21 H 0.601014 0.378187 0.591340 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5896(3) 0.28735(14) 0.5813(2) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.6093(3) 0.50418(14) 0.4320(2) 0.0395(7) Uani 1 1 d . . . . .
C24 C 0.6666(2) 0.50672(13) 0.3589(2) 0.0339(6) Uani 1 1 d . . . . .
C25 C 0.5689(2) 0.48796(13) 0.2648(2) 0.0357(6) Uani 1 1 d . . . . .
C26 C 0.5648(3) 0.47546(15) 0.1737(2) 0.0428(7) Uani 1 1 d . . . . .
H26 H 0.630084 0.477170 0.161926 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4616(3) 0.46019(17) 0.0993(3) 0.0517(8) Uani 1 1 d . . . . .
H27 H 0.457340 0.452312 0.036882 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3652(3) 0.45666(17) 0.1176(3) 0.0542(9) Uani 1 1 d . . . . .
H28 H 0.296856 0.445865 0.067351 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3686(3) 0.46894(16) 0.2096(3) 0.0500(8) Uani 1 1 d . . . . .
H29 H 0.303613 0.467357 0.221857 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4712(3) 0.48346(14) 0.2814(2) 0.0391(7) Uani 1 1 d . . . . .
C31 C 0.7694(2) 0.46626(13) 0.3884(2) 0.0328(6) Uani 1 1 d . . . . .
C32 C 0.7601(3) 0.40960(14) 0.4308(2) 0.0386(7) Uani 1 1 d . . . . .
C33 C 0.8565(3) 0.36545(16) 0.4642(3) 0.0506(8) Uani 1 1 d . . . . .
H33A H 0.826251 0.324897 0.459564 0.061 Uiso 1 1 calc R U . . .
H33B H 0.904088 0.373197 0.532353 0.061 Uiso 1 1 calc R U . . .
C34 C 0.9288(3) 0.36840(15) 0.4057(2) 0.0439(7) Uani 1 1 d . . . . .
C35 C 0.9618(3) 0.43448(15) 0.4056(3) 0.0453(8) Uani 1 1 d . . . . .
H35A H 1.011885 0.445912 0.471570 0.054 Uiso 1 1 calc R U . . .
H35B H 1.003687 0.438706 0.364822 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8629(2) 0.47739(13) 0.3694(2) 0.0347(6) Uani 1 1 d . . . . .
C37 C 0.8620(4) 0.3461(2) 0.3014(3) 0.0667(11) Uani 1 1 d . . . . .
H37A H 0.793672 0.369231 0.271731 0.100 Uiso 1 1 calc R U . . .
H37B H 0.843418 0.304200 0.302698 0.100 Uiso 1 1 calc R U . . .
H37C H 0.907024 0.350855 0.264159 0.100 Uiso 1 1 calc R U . . .
C38 C 1.0343(3) 0.33013(18) 0.4540(3) 0.0616(10) Uani 1 1 d . . . . .
H38A H 1.078562 0.331677 0.415742 0.092 Uiso 1 1 calc R U . . .
H38B H 1.012918 0.289066 0.458511 0.092 Uiso 1 1 calc R U . . .
H38C H 1.078161 0.345435 0.518359 0.092 Uiso 1 1 calc R U . . .
C39 C 0.7153(3) 0.59151(13) 0.2771(2) 0.0386(7) Uani 1 1 d . . . . .
C40 C 0.6487(3) 0.63568(16) 0.2165(3) 0.0566(10) Uani 1 1 d . . . . .
H40 H 0.590464 0.652559 0.229606 0.068 Uiso 1 1 calc R U . . .
C41 C 0.6666(3) 0.65557(18) 0.1362(3) 0.0611(10) Uani 1 1 d . . . . .
H41 H 0.620727 0.685576 0.096119 0.073 Uiso 1 1 calc R U . . .
C42 C 0.7524(3) 0.63093(16) 0.1159(3) 0.0504(8) Uani 1 1 d . . . . .
H42 H 0.764360 0.643769 0.061647 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8200(3) 0.58730(15) 0.1763(2) 0.0437(7) Uani 1 1 d . . . . .
H43 H 0.878016 0.570551 0.162659 0.052 Uiso 1 1 calc R U . . .
C44 C 0.8035(2) 0.56750(13) 0.2581(2) 0.0364(7) Uani 1 1 d . . . . .
N1 N 0.4172(2) 0.06435(11) 0.5091(2) 0.0456(7) Uani 1 1 d . . . . .
H1 H 0.410937 0.025892 0.513560 0.055 Uiso 1 1 calc R U . . .
N2 N 0.5858(2) 0.17794(11) 0.5904(2) 0.0414(6) Uani 1 1 d . . . . .
H2 H 0.641352 0.153361 0.617594 0.050 Uiso 1 1 calc R U . . .
N3 N 0.5923(3) 0.28563(13) 0.4889(2) 0.0524(8) Uani 1 1 d . . . . .
H3 H 0.629397 0.314844 0.477837 0.063 Uiso 1 1 calc R U . . .
N4 N 0.4978(2) 0.49611(12) 0.3807(2) 0.0443(7) Uani 1 1 d . . . . .
H4A H 0.448378 0.498382 0.405439 0.053 Uiso 1 1 calc R U . . .
N5 N 0.6978(2) 0.57164(11) 0.3590(2) 0.0411(6) Uani 1 1 d . . . . .
H5A H 0.704689 0.595483 0.406507 0.049 Uiso 1 1 calc R U . . .
N6 N 0.8787(2) 0.52374(12) 0.3172(2) 0.0423(6) Uani 1 1 d . . . . .
H6A H 0.946642 0.526929 0.320928 0.051 Uiso 1 1 calc R U . . .
O1 O 0.58119(19) 0.06563(9) 0.48558(18) 0.0467(6) Uani 1 1 d . . . . .
O2 O 0.3856(2) 0.11405(10) 0.31462(18) 0.0484(6) Uani 1 1 d . . . . .
O1W O 0.3808(2) 0.03014(13) 0.1777(2) 0.0696(8) Uani 1 1 d . . . . .
O3 O 0.6560(2) 0.51375(12) 0.52080(18) 0.0527(6) Uani 1 1 d . . . . .
O2W O 0.6547(7) 0.0938(3) 0.7786(6) 0.246(5) Uani 1 1 d . . . . .
O4 O 0.6722(2) 0.39665(10) 0.44063(19) 0.0511(6) 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 O1 1.222(3) . ?
C1 N1 1.343(4) . ?
C1 C2 1.561(4) . ?
C2 N2 1.477(4) . ?
C2 C9 1.511(4) . ?
C2 C3 1.513(4) . ?
C3 C4 1.375(4) . ?
C3 C8 1.389(4) . ?
C4 C5 1.380(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.379(5) . ?
C7 C8 1.375(4) . ?
C8 N1 1.400(4) . ?
C9 C14 1.384(4) . ?
C9 C10 1.431(5) . ?
C10 O2 1.239(4) . ?
C10 C11 1.509(5) . ?
C11 C12 1.511(5) . ?
C12 C16 1.492(5) . ?
C12 C13 1.521(5) . ?
C12 C15 1.532(6) . ?
C13 C14 1.509(5) . ?
C14 N3 1.345(4) . ?
C17 C18 1.384(4) . ?
C17 C22 1.390(4) . ?
C17 N2 1.408(4) . ?
C18 C19 1.374(5) . ?
C19 C20 1.373(6) . ?
C20 C21 1.384(5) . ?
C21 C22 1.389(5) . ?
C22 N3 1.398(4) . ?
C23 O3 1.235(4) . ?
C23 N4 1.341(4) . ?
C23 C24 1.551(4) . ?
C24 N5 1.492(4) . ?
C24 C31 1.512(4) . ?
C24 C25 1.520(4) . ?
C25 C26 1.370(4) . ?
C25 C30 1.386(4) . ?
C26 C27 1.390(5) . ?
C27 C28 1.381(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.365(5) . ?
C30 N4 1.411(4) . ?
C31 C36 1.371(4) . ?
C31 C32 1.432(4) . ?
C32 O4 1.237(4) . ?
C32 C33 1.500(5) . ?
C33 C34 1.518(5) . ?
C34 C38 1.517(5) . ?
C34 C35 1.523(5) . ?
C34 C37 1.528(5) . ?
C35 C36 1.505(4) . ?
C36 N6 1.354(4) . ?
C39 C40 1.374(5) . ?
C39 C44 1.387(4) . ?
C39 N5 1.404(4) . ?
C40 C41 1.383(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.369(5) . ?
C43 C44 1.395(4) . ?
C44 N6 1.403(4) . ?

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
O1 C1 N1 125.8(3) . . ?
O1 C1 C2 125.4(3) . . ?
N1 C1 C2 108.4(2) . . ?
N2 C2 C9 112.3(2) . . ?
N2 C2 C3 111.6(2) . . ?
C9 C2 C3 115.8(2) . . ?
N2 C2 C1 103.5(2) . . ?
C9 C2 C1 111.7(2) . . ?
C3 C2 C1 100.7(2) . . ?
C4 C3 C8 119.1(3) . . ?
C4 C3 C2 131.5(3) . . ?
C8 C3 C2 109.2(2) . . ?
C3 C4 C5 119.1(3) . . ?
C6 C5 C4 120.9(3) . . ?
C7 C6 C5 121.0(3) . . ?
C8 C7 C6 117.4(3) . . ?
C7 C8 C3 122.5(3) . . ?
C7 C8 N1 127.8(3) . . ?
C3 C8 N1 109.6(2) . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 C2 124.5(3) . . ?
C10 C9 C2 116.2(3) . . ?
O2 C10 C9 120.7(3) . . ?
O2 C10 C11 118.1(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C12 116.3(3) . . ?
C16 C12 C11 113.1(3) . . ?
C16 C12 C13 110.1(3) . . ?
C11 C12 C13 108.0(3) . . ?
C16 C12 C15 107.9(4) . . ?
C11 C12 C15 109.7(3) . . ?
C13 C12 C15 108.0(4) . . ?
C14 C13 C12 113.5(3) . . ?
N3 C14 C9 128.6(3) . . ?
N3 C14 C13 112.1(3) . . ?
C9 C14 C13 119.3(3) . . ?
C18 C17 C22 118.0(3) . . ?
C18 C17 N2 121.5(3) . . ?
C22 C17 N2 120.3(3) . . ?
C19 C18 C17 121.8(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 118.7(3) . . ?
C20 C21 C22 121.0(3) . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 N3 117.6(3) . . ?
C17 C22 N3 122.2(3) . . ?
O3 C23 N4 125.7(3) . . ?
O3 C23 C24 126.0(3) . . ?
N4 C23 C24 108.0(3) . . ?
N5 C24 C31 111.4(2) . . ?
N5 C24 C25 112.8(2) . . ?
C31 C24 C25 114.3(2) . . ?
N5 C24 C23 103.9(2) . . ?
C31 C24 C23 112.7(2) . . ?
C25 C24 C23 100.9(2) . . ?
C26 C25 C30 119.5(3) . . ?
C26 C25 C24 131.3(3) . . ?
C30 C25 C24 109.2(3) . . ?
C25 C26 C27 119.0(3) . . ?
C28 C27 C26 120.3(3) . . ?
C27 C28 C29 121.1(3) . . ?
C30 C29 C28 117.3(3) . . ?
C29 C30 C25 122.8(3) . . ?
C29 C30 N4 128.4(3) . . ?
C25 C30 N4 108.9(3) . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 C24 125.2(3) . . ?
C32 C31 C24 115.2(2) . . ?
O4 C32 C31 120.1(3) . . ?
O4 C32 C33 119.2(3) . . ?
C31 C32 C33 120.7(3) . . ?
C32 C33 C34 113.7(3) . . ?
C38 C34 C33 110.2(3) . . ?
C38 C34 C35 109.8(3) . . ?
C33 C34 C35 106.2(3) . . ?
C38 C34 C37 109.5(3) . . ?
C33 C34 C37 110.5(3) . . ?
C35 C34 C37 110.6(3) . . ?
C36 C35 C34 114.1(3) . . ?
N6 C36 C31 127.4(3) . . ?
N6 C36 C35 112.4(2) . . ?
C31 C36 C35 120.2(3) . . ?
C40 C39 C44 118.9(3) . . ?
C40 C39 N5 121.4(3) . . ?
C44 C39 N5 119.7(3) . . ?
C39 C40 C41 121.3(3) . . ?
C42 C41 C40 119.9(3) . . ?
C43 C42 C41 119.3(3) . . ?
C42 C43 C44 121.2(3) . . ?
C39 C44 C43 119.3(3) . . ?
C39 C44 N6 123.5(3) . . ?
C43 C44 N6 117.2(3) . . ?
C1 N1 C8 111.8(2) . . ?
C17 N2 C2 118.5(2) . . ?
C14 N3 C22 131.7(3) . . ?
C23 N4 C30 112.2(2) . . ?
C39 N5 C24 116.0(2) . . ?
C36 N6 C44 131.3(2) . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.070

