# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1899374'
loop_
_audit_author_name
_audit_author_address
'Moorthy Mathivanan'
;bharathiar university
India
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-09-22 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 H45 N5 O5'
_chemical_formula_weight         699.83

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                   16.0255(7)
_cell_length_b                   12.3417(5)
_cell_length_c                   19.1839(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.830(2)
_cell_angle_gamma                90
_cell_volume                     3522.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.1856
_cell_measurement_theta_max      28.2959

_exptl_crystal_description       lump
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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 8.3333
_diffrn_reflns_number            28958
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8788
_reflns_number_gt                5270
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0968P)²+1.3604P] 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         8788
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
O1 O 0.41629(12) 0.52413(13) 0.62597(9) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.16791(12) 0.14281(14) 0.64247(10) 0.0313(4) Uani 1 1 d . . . . .
O3 O 0.13929(13) 0.11834(14) 0.32810(10) 0.0325(4) Uani 1 1 d . . . . .
O4 O 0.10856(13) 0.39545(14) 0.43537(10) 0.0359(5) Uani 1 1 d . . . . .
H4A H 0.1405 0.3907 0.4813 0.054 Uiso 1 1 calc R U . . .
O5 O 0.22605(15) 0.04461(16) 0.43411(11) 0.0442(5) Uani 1 1 d . . . . .
N1 N 0.24806(14) 0.29772(16) 0.63931(11) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.21549(14) 0.30902(16) 0.56247(11) 0.0256(5) Uani 1 1 d . . . . .
N4 N 0.61368(15) 0.26828(17) 0.58347(12) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.25657(15) 0.81745(16) 0.67833(13) 0.0292(5) Uani 1 1 d . . . . .
N5 N -0.06483(15) 0.23748(18) 0.09072(12) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.30994(16) 0.48083(18) 0.68519(13) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.24837(17) 0.5244(2) 0.71377(14) 0.0273(6) Uani 1 1 d . . . . .
H2B H 0.2181 0.4769 0.7354 0.033 Uiso 1 1 calc R U . . .
C3 C 0.23030(18) 0.6338(2) 0.71154(14) 0.0281(6) Uani 1 1 d . . . . .
H3A H 0.1874 0.6598 0.7309 0.034 Uiso 1 1 calc R U . . .
C4 C 0.27501(17) 0.70806(19) 0.68071(14) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.33705(16) 0.66535(18) 0.65317(13) 0.0215(5) Uani 1 1 d . . . . .
H5A H 0.3689 0.7125 0.6327 0.026 Uiso 1 1 calc R U . . .
C6 C 0.35302(15) 0.55418(18) 0.65526(12) 0.0200(5) Uani 1 1 d . . . . .
C7 C 0.44376(16) 0.41717(18) 0.63280(13) 0.0210(5) Uani 1 1 d . . . . .
C8 C 0.51115(17) 0.39574(19) 0.60565(13) 0.0241(5) Uani 1 1 d . . . . .
H8A H 0.5328 0.4522 0.5832 0.029 Uiso 1 1 calc R U . . .
C9 C 0.54757(17) 0.29125(19) 0.61107(13) 0.0230(5) Uani 1 1 d . . . . .
C10 C 0.51480(18) 0.21184(19) 0.64731(14) 0.0276(6) Uani 1 1 d . . . . .
H10A H 0.5399 0.1411 0.6543 0.033 Uiso 1 1 calc R U . . .
C11 C 0.44697(18) 0.2354(2) 0.67262(14) 0.0277(6) Uani 1 1 d . . . . .
H11A H 0.4257 0.1797 0.6959 0.033 Uiso 1 1 calc R U . . .
C12 C 0.40806(16) 0.33873(18) 0.66522(13) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.32963(16) 0.36065(18) 0.68902(13) 0.0216(5) Uani 1 1 d . . . . .
C14 C 0.33941(17) 0.30931(19) 0.76340(14) 0.0246(5) Uani 1 1 d . . . . .
C15 C 0.39883(18) 0.3365(2) 0.83501(14) 0.0287(6) Uani 1 1 d . . . . .
H15A H 0.4394 0.3953 0.8424 0.034 Uiso 1 1 calc R U . . .
C16 C 0.39760(19) 0.2756(2) 0.89564(15) 0.0330(6) Uani 1 1 d . . . . .
H16A H 0.4381 0.2928 0.9449 0.040 Uiso 1 1 calc R U . . .
C17 C 0.33772(19) 0.1896(2) 0.88513(16) 0.0321(6) Uani 1 1 d . . . . .
H17A H 0.3383 0.1487 0.9273 0.038 Uiso 1 1 calc R U . . .
C18 C 0.27764(18) 0.16308(19) 0.81452(14) 0.0274(6) Uani 1 1 d . . . . .
H18A H 0.2362 0.1051 0.8073 0.033 Uiso 1 1 calc R U . . .
C19 C 0.27957(17) 0.22392(18) 0.75408(14) 0.0232(5) Uani 1 1 d . . . . .
C20 C 0.22360(17) 0.21174(19) 0.67405(14) 0.0245(5) Uani 1 1 d . . . . .
C21 C 0.21743(16) 0.2247(2) 0.51933(14) 0.0258(5) Uani 1 1 d . . . . .
H21A H 0.2521 0.1633 0.5430 0.031 Uiso 1 1 calc R U . . .
C22 C 0.17224(17) 0.2217(2) 0.44268(14) 0.0262(5) Uani 1 1 d . . . . .
C23 C 0.11552(17) 0.3106(2) 0.40290(15) 0.0269(6) Uani 1 1 d . . . . .
C24 C 0.18276(18) 0.1229(2) 0.40495(15) 0.0312(6) Uani 1 1 d . . . . .
C25 C 0.08241(16) 0.1999(2) 0.28860(14) 0.0258(5) Uani 1 1 d . . . . .
C26 C 0.06802(17) 0.2939(2) 0.32269(15) 0.0275(6) Uani 1 1 d . . . . .
C27 C 0.00718(18) 0.3686(2) 0.27631(15) 0.0314(6) Uani 1 1 d . . . . .
H27A H -0.0040 0.4336 0.2979 0.038 Uiso 1 1 calc R U . . .
C28 C -0.03701(18) 0.3519(2) 0.20102(15) 0.0317(6) Uani 1 1 d . . . . .
H28A H -0.0787 0.4044 0.1718 0.038 Uiso 1 1 calc R U . . .
C29 C -0.02105(17) 0.2564(2) 0.16589(14) 0.0277(6) Uani 1 1 d . . . . .
C30 C 0.04175(18) 0.1813(2) 0.21247(15) 0.0293(6) Uani 1 1 d . . . . .
H30A H 0.0560 0.1178 0.1912 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2180(2) 0.8662(2) 0.72935(17) 0.0390(7) Uani 1 1 d . . . . .
H31A H 0.2491 0.9355 0.7487 0.047 Uiso 1 1 calc R U . . .
H31B H 0.2287 0.8173 0.7727 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1191(2) 0.8871(3) 0.6922(2) 0.0516(9) Uani 1 1 d . . . . .
H32A H 0.0968 0.9196 0.7286 0.077 Uiso 1 1 calc R U . . .
H32B H 0.1082 0.9368 0.6499 0.077 Uiso 1 1 calc R U . . .
H32C H 0.0878 0.8186 0.6739 0.077 Uiso 1 1 calc R U . . .
C33 C 0.29283(18) 0.8935(2) 0.63831(15) 0.0283(6) Uani 1 1 d . . . . .
H33A H 0.2509 0.9554 0.6206 0.034 Uiso 1 1 calc R U . . .
H33B H 0.2963 0.8569 0.5935 0.034 Uiso 1 1 calc R U . . .
C34 C 0.38494(19) 0.9363(2) 0.68566(16) 0.0370(7) Uani 1 1 d . . . . .
H34A H 0.4054 0.9866 0.6558 0.056 Uiso 1 1 calc R U . . .
H34B H 0.3819 0.9743 0.7295 0.056 Uiso 1 1 calc R U . . .
H34C H 0.4273 0.8757 0.7024 0.056 Uiso 1 1 calc R U . . .
C35 C 0.63243(19) 0.3398(2) 0.53005(15) 0.0329(6) Uani 1 1 d . . . . .
H35A H 0.5798 0.3874 0.5060 0.040 Uiso 1 1 calc R U . . .
H35B H 0.6404 0.2950 0.4902 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7144(2) 0.4091(2) 0.56520(17) 0.0427(7) Uani 1 1 d . . . . .
H36A H 0.7230 0.4547 0.5266 0.064 Uiso 1 1 calc R U . . .
H36B H 0.7065 0.4552 0.6039 0.064 Uiso 1 1 calc R U . . .
H36C H 0.7672 0.3627 0.5881 0.064 Uiso 1 1 calc R U . . .
C37 C 0.65240(19) 0.1600(2) 0.58975(15) 0.0325(6) Uani 1 1 d . . . . .
H37A H 0.6614 0.1301 0.6399 0.039 Uiso 1 1 calc R U . . .
H37B H 0.7121 0.1654 0.5858 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5942(2) 0.0826(3) 0.53011(18) 0.0480(8) Uani 1 1 d . . . . .
H38A H 0.6233 0.0115 0.5370 0.072 Uiso 1 1 calc R U . . .
H38B H 0.5354 0.0755 0.5345 0.072 Uiso 1 1 calc R U . . .
H38C H 0.5862 0.1109 0.4803 0.072 Uiso 1 1 calc R U . . .
C39 C -0.11695(19) 0.3243(2) 0.04213(16) 0.0373(7) Uani 1 1 d . . . . .
H39A H -0.1542 0.3598 0.0667 0.045 Uiso 1 1 calc R U . . .
H39B H -0.1582 0.2922 -0.0056 0.045 Uiso 1 1 calc R U . . .
C40 C -0.0593(2) 0.4092(3) 0.02464(18) 0.0463(8) Uani 1 1 d . . . . .
H40A H -0.0980 0.4649 -0.0080 0.069 Uiso 1 1 calc R U . . .
H40B H -0.0193 0.4427 0.0715 0.069 Uiso 1 1 calc R U . . .
H40C H -0.0233 0.3750 -0.0009 0.069 Uiso 1 1 calc R U . . .
C41 C -0.0316(2) 0.1459(2) 0.05617(16) 0.0411(7) Uani 1 1 d . . . . .
H41A H 0.0312 0.1615 0.0619 0.049 Uiso 1 1 calc R U . . .
H41B H -0.0309 0.0789 0.0848 0.049 Uiso 1 1 calc R U . . .
C42 C -0.0853(2) 0.1249(3) -0.02507(16) 0.0471(8) Uani 1 1 d . . . . .
H42A H -0.0587 0.0642 -0.0425 0.071 Uiso 1 1 calc R U . . .
H42B H -0.1473 0.1069 -0.0315 0.071 Uiso 1 1 calc R U . . .
H42C H -0.0850 0.1898 -0.0544 0.071 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
O1 C6 1.380(3) . ?
O1 C7 1.382(3) . ?
O2 C20 1.219(3) . ?
O3 C24 1.378(3) . ?
O3 C25 1.380(3) . ?
O4 C23 1.245(3) . ?
O4 H4A 0.8400 . ?
O5 C24 1.200(3) . ?
N1 N2 1.376(3) . ?
N1 C20 1.385(3) . ?
N1 C13 1.515(3) . ?
N2 C21 1.337(3) . ?
N4 C9 1.378(3) . ?
N4 C37 1.460(3) . ?
N4 C35 1.466(3) . ?
N3 C4 1.379(3) . ?
N3 C33 1.463(3) . ?
N3 C31 1.467(3) . ?
N5 C29 1.369(3) . ?
N5 C39 1.461(3) . ?
N5 C41 1.505(4) . ?
C1 C6 1.386(3) . ?
C1 C2 1.402(3) . ?
C1 C13 1.512(3) . ?
C2 C3 1.378(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.421(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.394(3) . ?
C5 H5A 0.9500 . ?
C7 C12 1.384(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.403(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.411(3) . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.404(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.513(3) . ?
C13 C14 1.515(3) . ?
C14 C15 1.390(4) . ?
C14 C19 1.391(3) . ?
C15 C16 1.391(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.470(4) . ?
C21 C22 1.377(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.448(4) . ?
C22 C24 1.460(4) . ?
C23 C26 1.456(4) . ?
C25 C30 1.379(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.396(4) . ?
C27 C28 1.367(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.428(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.414(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.498(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.512(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.501(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.515(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.515(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.496(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C7 118.31(18) . . ?
C24 O3 C25 121.7(2) . . ?
C23 O4 H4A 109.5 . . ?
N2 N1 C20 122.1(2) . . ?
N2 N1 C13 121.15(18) . . ?
C20 N1 C13 114.98(19) . . ?
C21 N2 N1 119.8(2) . . ?
C9 N4 C37 121.4(2) . . ?
C9 N4 C35 122.1(2) . . ?
C37 N4 C35 114.7(2) . . ?
C4 N3 C33 121.6(2) . . ?
C4 N3 C31 121.2(2) . . ?
C33 N3 C31 115.8(2) . . ?
C29 N5 C39 119.7(2) . . ?
C29 N5 C41 117.7(2) . . ?
C39 N5 C41 118.8(2) . . ?
C6 C1 C2 116.3(2) . . ?
C6 C1 C13 122.3(2) . . ?
C2 C1 C13 121.4(2) . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2B 118.9 . . ?
C1 C2 H2B 118.9 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
N3 C4 C5 122.2(2) . . ?
N3 C4 C3 120.7(2) . . ?
C5 C4 C3 117.1(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
O1 C6 C1 123.2(2) . . ?
O1 C6 C5 114.1(2) . . ?
C1 C6 C5 122.7(2) . . ?
O1 C7 C12 122.7(2) . . ?
O1 C7 C8 114.3(2) . . ?
C12 C7 C8 123.0(2) . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
N4 C9 C8 121.2(2) . . ?
N4 C9 C10 121.8(2) . . ?
C8 C9 C10 117.0(2) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C7 C12 C11 116.0(2) . . ?
C7 C12 C13 122.6(2) . . ?
C11 C12 C13 121.3(2) . . ?
C1 C13 C12 110.03(19) . . ?
C1 C13 N1 110.89(19) . . ?
C12 C13 N1 109.74(18) . . ?
C1 C13 C14 113.73(19) . . ?
C12 C13 C14 113.8(2) . . ?
N1 C13 C14 98.12(18) . . ?
C15 C14 C19 119.7(2) . . ?
C15 C14 C13 128.5(2) . . ?
C19 C14 C13 111.8(2) . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 117.8(2) . . ?
C17 C18 H18A 121.1 . . ?
C19 C18 H18A 121.1 . . ?
C14 C19 C18 122.0(2) . . ?
C14 C19 C20 109.6(2) . . ?
C18 C19 C20 128.4(2) . . ?
O2 C20 N1 125.6(2) . . ?
O2 C20 C19 129.8(2) . . ?
N1 C20 C19 104.6(2) . . ?
N2 C21 C22 123.9(2) . . ?
N2 C21 H21A 118.0 . . ?
C22 C21 H21A 118.0 . . ?
C21 C22 C23 121.3(2) . . ?
C21 C22 C24 116.2(2) . . ?
C23 C22 C24 122.5(2) . . ?
O4 C23 C22 122.0(2) . . ?
O4 C23 C26 122.6(2) . . ?
C22 C23 C26 115.4(2) . . ?
O5 C24 O3 116.2(2) . . ?
O5 C24 C22 126.5(2) . . ?
O3 C24 C22 117.3(2) . . ?
C30 C25 O3 114.6(2) . . ?
C30 C25 C26 122.7(2) . . ?
O3 C25 C26 122.7(2) . . ?
C25 C26 C27 116.7(2) . . ?
C25 C26 C23 120.1(2) . . ?
C27 C26 C23 123.2(2) . . ?
C28 C27 C26 122.6(3) . . ?
C28 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
N5 C29 C30 121.3(2) . . ?
N5 C29 C28 121.8(2) . . ?
C30 C29 C28 116.9(2) . . ?
C25 C30 C29 120.4(2) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
N3 C31 C32 112.7(3) . . ?
N3 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N3 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 113.5(2) . . ?
N3 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C36 113.7(2) . . ?
N4 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N4 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 113.0(2) . . ?
N4 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
N4 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 113.4(2) . . ?
N5 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
N5 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N5 115.4(2) . . ?
C42 C41 H41A 108.4 . . ?
N5 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N5 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.068

