# Supplementary Information (SI) for Catalysis Science & Technology.
# 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_5novb_o_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2477385'
loop_
_audit_author_name
_audit_author_address
'Dr. Barun Jana'
;Malaviya National Institute of Technology Jaipur
India
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C28 H23 Cl2 N9 O4 Pd'
_chemical_formula_moiety         ?
_chemical_formula_weight         726.85
_chemical_melting_point          ?
_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                   8.1522(2)
_cell_length_b                   23.0108(6)
_cell_length_c                   16.0988(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1220(10)
_cell_angle_gamma                90
_cell_volume                     3019.37(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      28.34
_cell_measurement_theta_max      2.53
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            51325
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7540
_reflns_number_gt                6437
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_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)+(0.0296P)²+6.9841P] 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_number_reflns         7540
_refine_ls_number_parameters     516
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          1.514
_refine_ls_shift/su_mean         0.026
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_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
Pd1 Pd 0.23108(2) 0.62107(2) 0.44552(2) 0.01227(6) Uani 1 1 d . . . . .
Cl1 Cl 0.34725(9) 0.62809(5) 0.31784(5) 0.0339(2) Uani 1 1 d . . . . .
Cl2 Cl 0.12196(9) 0.61577(4) 0.57517(5) 0.02676(17) Uani 1 1 d . . . . .
O1 O -0.0177(2) 0.74513(9) 0.40605(13) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.4161(2) 0.75022(8) 0.50092(12) 0.0160(4) Uani 1 1 d . . . . .
O3 O 0.5304(3) 0.83923(9) 0.48909(13) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.2157(3) 0.78941(9) 0.36824(13) 0.0246(5) Uani 1 1 d . . . . .
N1 N -0.2084(3) 0.57217(11) 0.34729(15) 0.0174(5) Uani 1 1 d . . . . .
N2 N -0.0705(3) 0.56430(11) 0.39282(16) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.0071(3) 0.61411(10) 0.39019(15) 0.0148(5) Uani 1 1 d . . . . .
N4 N 0.4573(3) 0.62277(10) 0.49684(14) 0.0146(4) Uani 1 1 d . . . . .
N5 N 0.5092(3) 0.57476(10) 0.53386(15) 0.0166(5) Uani 1 1 d . . . . .
N6 N 0.6635(3) 0.58624(11) 0.55802(15) 0.0167(5) Uani 1 1 d . . . . .
N7 N 0.6483(5) 0.77294(18) 0.6876(2) 0.0537(10) Uani 1 1 d . . . . .
N9 N -0.3613(18) 0.5469(5) 0.1895(8) 0.0110(17) Uani 0.528(3) 1 d . U P A 1
C1 C -0.3358(10) 0.5070(4) 0.2492(6) 0.0163(15) Uani 0.528(3) 1 d . U P A 1
C2 C -0.3314(8) 0.4478(2) 0.2322(4) 0.0230(12) Uani 0.528(3) 1 d . U P A 1
H2 H -0.321971 0.420976 0.275280 0.028 Uiso 0.528(3) 1 calc R U P A 1
C3 C -0.3411(9) 0.4292(3) 0.1506(4) 0.0298(13) Uani 0.528(3) 1 d . U P A 1
H3 H -0.337243 0.389826 0.137776 0.036 Uiso 0.528(3) 1 calc R U P A 1
C4 C -0.3565(10) 0.4704(3) 0.0887(4) 0.0261(13) Uani 0.528(3) 1 d . U P A 1
H4 H -0.359694 0.459460 0.033038 0.031 Uiso 0.528(3) 1 calc R U P A 1
C5 C -0.368(2) 0.5299(8) 0.1117(10) 0.019(2) Uani 0.528(3) 1 d . U P A 1
H5 H -0.379622 0.557780 0.070175 0.023 Uiso 0.528(3) 1 calc R U P A 1
C6 C -0.3329(14) 0.5289(5) 0.3380(7) 0.0150(18) Uani 0.528(3) 1 d . U P A 1
H6A H -0.438830 0.545354 0.351288 0.018 Uiso 0.528(3) 1 calc R U P A 1
H6B H -0.310708 0.496947 0.375868 0.018 Uiso 0.528(3) 1 calc R U P A 1
N9' N -0.2191(9) 0.4504(3) 0.2107(4) 0.0340(13) Uani 0.472(3) 1 d . U P A 2
C1' C -0.2951(12) 0.5016(5) 0.2340(6) 0.0153(16) Uani 0.472(3) 1 d . U P A 2
C2' C -0.351(3) 0.5383(7) 0.1784(11) 0.015(2) Uani 0.472(3) 1 d . U P A 2
H2' H -0.392236 0.574006 0.194999 0.019 Uiso 0.472(3) 1 calc R U P A 2
C3' C -0.2128(10) 0.4394(3) 0.1253(4) 0.0293(14) Uani 0.472(3) 1 d . U P A 2
H3' H -0.161708 0.405843 0.106464 0.035 Uiso 0.472(3) 1 calc R U P A 2
C4' C -0.2804(11) 0.4770(3) 0.0698(5) 0.0259(14) Uani 0.472(3) 1 d . U P A 2
H4' H -0.279575 0.469501 0.013092 0.031 Uiso 0.472(3) 1 calc R U P A 2
C5' C -0.348(2) 0.5250(9) 0.0994(10) 0.020(2) Uani 0.472(3) 1 d . U P A 2
H5' H -0.396233 0.550764 0.061767 0.024 Uiso 0.472(3) 1 calc R U P A 2
C6' C -0.3065(15) 0.5175(5) 0.3245(8) 0.0131(19) Uani 0.472(3) 1 d . U P A 2
H6'A H -0.266367 0.485252 0.357956 0.016 Uiso 0.472(3) 1 calc R U P A 2
H6'B H -0.420775 0.523675 0.337671 0.016 Uiso 0.472(3) 1 calc R U P A 2
C8 C -0.0786(3) 0.65379(12) 0.34412(17) 0.0136(5) Uani 1 1 d . . . . .
C9 C -0.2189(3) 0.62664(12) 0.31643(17) 0.0156(5) Uani 1 1 d . . . . .
H9 H -0.302951 0.642292 0.283567 0.019 Uiso 1 1 calc R U . . .
C10 C 0.7088(3) 0.64051(13) 0.53871(17) 0.0164(5) Uani 1 1 d . . . . .
H10 H 0.809235 0.658190 0.550353 0.020 Uiso 1 1 calc R U . . .
C11 C 0.5757(3) 0.66443(12) 0.49817(16) 0.0140(5) Uani 1 1 d . . . . .
C12 C -0.0187(4) 0.71352(12) 0.32790(18) 0.0187(6) Uani 1 1 d . . . . .
H12A H 0.091100 0.712162 0.305817 0.022 Uiso 1 1 calc R U . . .
H12B H -0.090193 0.732722 0.287608 0.022 Uiso 1 1 calc R U . . .
C13 C 0.1108(4) 0.78122(12) 0.41810(18) 0.0173(6) Uani 1 1 d . . . . .
C14 C 0.1063(3) 0.81144(12) 0.49996(18) 0.0158(5) Uani 1 1 d . . . . .
C15 C 0.2548(3) 0.82885(11) 0.53785(17) 0.0138(5) Uani 1 1 d . . . . .
C16 C 0.2524(4) 0.86266(13) 0.60917(18) 0.0188(6) Uani 1 1 d . . . . .
H16 H 0.350302 0.875008 0.634024 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1031(4) 0.87806(14) 0.64340(19) 0.0222(6) Uani 1 1 d . . . . .
H17 H 0.101888 0.900603 0.691330 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0434(4) 0.86027(13) 0.60708(19) 0.0217(6) Uani 1 1 d . . . . .
H18 H -0.142505 0.870538 0.630655 0.026 Uiso 1 1 calc R U . . .
C19 C -0.0418(4) 0.82700(13) 0.5352(2) 0.0213(6) Uani 1 1 d . . . . .
H19 H -0.140167 0.815041 0.510542 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7549(4) 0.54190(13) 0.60525(19) 0.0204(6) Uani 1 1 d . . . . .
H20A H 0.864853 0.539166 0.583671 0.031 Uiso 1 1 calc R U . A 1
H20B H 0.701907 0.504566 0.596763 0.031 Uiso 1 1 calc R U . A 1
N8 N 0.7741(8) 0.5140(3) 0.7541(4) 0.0363(12) Uani 0.528(3) 1 d . U P A 1
C21 C 0.766(6) 0.5539(14) 0.695(2) 0.020(2) Uani 0.528(3) 1 d . U P A 1
C22 C 0.7522(9) 0.6258(3) 0.8032(4) 0.0307(13) Uani 0.528(3) 1 d . U P A 1
H22 H 0.743669 0.663606 0.822884 0.037 Uiso 0.528(3) 1 calc R U P A 1
C23 C 0.7808(10) 0.5270(3) 0.8385(4) 0.0328(13) Uani 0.528(3) 1 d . U P A 1
H23 H 0.793197 0.496704 0.876292 0.039 Uiso 0.528(3) 1 calc R U P A 1
C24 C 0.772(3) 0.5738(6) 0.8635(14) 0.030(2) Uani 0.528(3) 1 d . U P A 1
H24 H 0.775863 0.580307 0.920519 0.036 Uiso 0.528(3) 1 calc R U P A 1
C25 C 0.7482(7) 0.6143(2) 0.7213(3) 0.0193(11) Uani 0.528(3) 1 d . U P A 1
H25 H 0.734330 0.643882 0.682472 0.023 Uiso 0.528(3) 1 calc R U P A 1
N8' N 0.6337(7) 0.5805(3) 0.7287(3) 0.0264(12) Uani 0.472(3) 1 d . U P A 2
C21' C 0.750(6) 0.5564(16) 0.700(2) 0.021(2) Uani 0.472(3) 1 d . U P A 2
C22' C 0.6392(10) 0.5911(3) 0.8096(4) 0.0310(14) Uani 0.472(3) 1 d . U P A 2
H22' H 0.543122 0.605716 0.831752 0.037 Uiso 0.472(3) 1 calc R U P A 2
C23' C 0.8924(10) 0.5434(4) 0.8292(4) 0.0319(14) Uani 0.472(3) 1 d . U P A 2
H23' H 0.971183 0.526805 0.864421 0.038 Uiso 0.472(3) 1 calc R U P A 2
C24' C 0.761(3) 0.5840(7) 0.8626(16) 0.029(2) Uani 0.472(3) 1 d . U P A 2
H24' H 0.767448 0.601587 0.914611 0.035 Uiso 0.472(3) 1 calc R U P A 2
C25' C 0.8902(9) 0.5319(3) 0.7438(4) 0.0255(13) Uani 0.472(3) 1 d . U P A 2
H25' H 0.971232 0.510547 0.717648 0.031 Uiso 0.472(3) 1 calc R U P A 2
C27 C 0.5554(3) 0.72319(12) 0.46074(19) 0.0174(6) Uani 1 1 d . . . . .
C28 C 0.4164(3) 0.80873(12) 0.50539(17) 0.0152(5) Uani 1 1 d . . . . .
C29 C 0.3976(5) 0.70466(17) 0.6930(2) 0.0365(8) Uani 1 1 d . . . . .
H29A H 0.343162 0.709404 0.744953 0.055 Uiso 1 1 calc R U . . .
H29B H 0.433710 0.665154 0.687710 0.055 Uiso 1 1 calc R U . . .
H29C H 0.322890 0.713895 0.648129 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5375(5) 0.74309(16) 0.6906(2) 0.0325(8) Uani 1 1 d . . . . .


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
Pd1 N4 2.007(2) . ?
Pd1 N3 2.022(2) . ?
Pd1 Cl1 2.2857(8) . ?
Pd1 Cl2 2.2882(8) . ?
O1 C13 1.348(3) . ?
O1 C12 1.453(3) . ?
O2 C28 1.348(3) . ?
O2 C27 1.457(3) . ?
O3 C28 1.197(3) . ?
O4 C13 1.199(4) . ?
N1 N2 1.342(3) . ?
N1 C9 1.350(4) . ?
N1 C6 1.427(12) . ?
N1 C6' 1.532(12) . ?
N2 N3 1.310(3) . ?
N3 C8 1.361(3) . ?
N4 N5 1.321(3) . ?
N4 C11 1.360(4) . ?
N5 N6 1.336(3) . ?
N6 C10 1.341(4) . ?
N6 C20 1.467(4) . ?
N7 C30 1.136(5) . ?
N9 C5 1.312(16) . ?
N9 C1 1.341(15) . ?
C1 C2 1.391(11) . ?
C1 C6 1.516(12) . ?
C2 C3 1.382(9) . ?
C3 C4 1.380(9) . ?
C4 C5 1.422(17) . ?
N9' C1' 1.386(12) . ?
N9' C3' 1.401(9) . ?
C1' C2' 1.30(2) . ?
C1' C6' 1.505(13) . ?
C2' C5' 1.309(19) . ?
C3' C4' 1.353(11) . ?
C4' C5' 1.327(19) . ?
C8 C9 1.370(4) . ?
C8 C12 1.484(4) . ?
C10 C11 1.371(4) . ?
C11 C27 1.488(4) . ?
C13 C14 1.491(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.387(4) . ?
C15 C28 1.500(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.387(4) . ?
C20 C21 1.47(3) . ?
C20 C21' 1.57(4) . ?
N8 C21 1.32(4) . ?
N8 C23 1.392(9) . ?
C21 C25 1.46(3) . ?
C22 C25 1.345(8) . ?
C22 C24 1.547(19) . ?
C23 C24 1.151(18) . ?
N8' C21' 1.20(5) . ?
N8' C22' 1.325(9) . ?
C21' C25' 1.44(5) . ?
C22' C24' 1.31(3) . ?
C23' C25' 1.400(10) . ?
C23' C24' 1.53(2) . ?
C29 C30 1.445(5) . ?

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
N4 Pd1 N3 176.08(9) . . ?
N4 Pd1 Cl1 88.58(7) . . ?
N3 Pd1 Cl1 89.77(7) . . ?
N4 Pd1 Cl2 89.78(7) . . ?
N3 Pd1 Cl2 91.93(7) . . ?
Cl1 Pd1 Cl2 178.09(3) . . ?
C13 O1 C12 115.1(2) . . ?
C28 O2 C27 116.7(2) . . ?
N2 N1 C9 111.9(2) . . ?
N2 N1 C6 123.3(5) . . ?
C9 N1 C6 124.7(5) . . ?
N2 N1 C6' 116.6(5) . . ?
C9 N1 C6' 130.2(5) . . ?
N3 N2 N1 105.3(2) . . ?
N2 N3 C8 111.2(2) . . ?
N2 N3 Pd1 119.17(18) . . ?
C8 N3 Pd1 129.54(19) . . ?
N5 N4 C11 111.2(2) . . ?
N5 N4 Pd1 116.92(18) . . ?
C11 N4 Pd1 131.78(19) . . ?
N4 N5 N6 104.9(2) . . ?
N5 N6 C10 112.3(2) . . ?
N5 N6 C20 118.6(2) . . ?
C10 N6 C20 129.0(2) . . ?
C5 N9 C1 118.9(10) . . ?
N9 C1 C2 122.2(8) . . ?
N9 C1 C6 116.6(8) . . ?
C2 C1 C6 120.7(8) . . ?
C3 C2 C1 119.3(6) . . ?
C4 C3 C2 118.5(6) . . ?
C3 C4 C5 118.6(8) . . ?
N9 C5 C4 122.3(13) . . ?
N1 C6 C1 109.1(8) . . ?
C1' N9' C3' 116.5(7) . . ?
C2' C1' N9' 121.0(9) . . ?
C2' C1' C6' 118.6(10) . . ?
N9' C1' C6' 120.3(8) . . ?
C1' C2' C5' 120.2(13) . . ?
C4' C3' N9' 120.6(7) . . ?
C5' C4' C3' 117.6(10) . . ?
C2' C5' C4' 124.0(16) . . ?
C1' C6' N1 112.9(9) . . ?
N3 C8 C9 106.7(2) . . ?
N3 C8 C12 123.4(2) . . ?
C9 C8 C12 129.9(3) . . ?
N1 C9 C8 104.9(2) . . ?
N6 C10 C11 105.4(2) . . ?
N4 C11 C10 106.2(2) . . ?
N4 C11 C27 124.1(2) . . ?
C10 C11 C27 129.7(3) . . ?
O1 C12 C8 107.9(2) . . ?
O4 C13 O1 124.3(3) . . ?
O4 C13 C14 123.3(3) . . ?
O1 C13 C14 112.5(2) . . ?
C19 C14 C15 119.8(3) . . ?
C19 C14 C13 121.2(3) . . ?
C15 C14 C13 118.8(3) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 C28 119.2(2) . . ?
C14 C15 C28 121.1(2) . . ?
C15 C16 C17 119.8(3) . . ?
C18 C17 C16 120.8(3) . . ?
C17 C18 C19 119.6(3) . . ?
C18 C19 C14 120.3(3) . . ?
N6 C20 C21 113.6(15) . . ?
N6 C20 C21' 109.6(16) . . ?
C21 N8 C23 123.5(14) . . ?
N8 C21 C25 117(2) . . ?
N8 C21 C20 125(2) . . ?
C25 C21 C20 117(2) . . ?
C25 C22 C24 117.6(9) . . ?
C24 C23 N8 122.8(12) . . ?
C23 C24 C22 120.6(18) . . ?
C22 C25 C21 118.0(15) . . ?
C21' N8' C22' 117(2) . . ?
N8' C21' C25' 128(3) . . ?
N8' C21' C20 121(3) . . ?
C25' C21' C20 111(3) . . ?
C24' C22' N8' 129.0(13) . . ?
C25' C23' C24' 117.8(11) . . ?
C22' C24' C23' 112.1(17) . . ?
C23' C25' C21' 113.4(16) . . ?
O2 C27 C11 106.8(2) . . ?
O3 C28 O2 125.0(3) . . ?
O3 C28 C15 125.9(3) . . ?
O2 C28 C15 109.0(2) . . ?
N7 C30 C29 179.1(4) . . ?

