# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_amj71m
_database_code_depnum_ccdc_archive 'CCDC 1535774'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 N4 O6'
_chemical_formula_weight         720.80

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'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pna21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.267(4)
_cell_length_b                   25.086(9)
_cell_length_c                   16.403(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4225(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1669
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      18.27

_exptl_crystal_description       plates
_exptl_crystal_colour            colurless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9849
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20558
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7372
_reflns_number_gt                4614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.016 0.250 -0.176 388.7 95.8
2 -0.036 0.750 0.324 388.7 95.8
_platon_squeeze_details          
; ?
;
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0880P)²+4.9808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(3)
_refine_ls_number_reflns         7372
_refine_ls_number_parameters     489
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1106
_refine_ls_wR_factor_ref         0.2492
_refine_ls_wR_factor_gt          0.2278
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1118(3) 0.49838(15) 0.1745(3) 0.0325(11) Uani 1 1 d . . .
O2 O -0.3053(5) 0.3828(2) 0.1762(5) 0.0783(19) Uani 1 1 d . . .
O3 O 0.0965(5) 0.4839(2) 0.2936(3) 0.0544(15) Uani 1 1 d . . .
H3 H 0.1391 0.4885 0.2519 0.082 Uiso 1 1 calc R . .
O4 O 0.3060(4) 0.44167(17) 0.2040(3) 0.0401(12) Uani 1 1 d . . .
O5 O 0.2101(5) 0.3802(2) 0.3191(4) 0.0591(16) Uani 1 1 d . . .
O6 O 0.1055(5) 0.4804(2) 0.0820(3) 0.0458(14) Uani 1 1 d . . .
H6 H 0.0267 0.4805 0.0904 0.069 Uiso 1 1 calc R . .
N1 N -0.1003(5) 0.3972(2) 0.2158(4) 0.0393(15) Uani 1 1 d . . .
H1C H -0.0389 0.4204 0.2200 0.047 Uiso 1 1 calc R . .
N2 N 0.0159(6) 0.2597(2) 0.1797(5) 0.0565(17) Uani 1 1 d . . .
N3 N 0.3271(6) 0.3093(2) 0.2803(4) 0.0519(17) Uani 1 1 d . . .
H3C H 0.3793 0.2958 0.2448 0.062 Uiso 1 1 calc R . .
N4 N 0.4489(12) 0.3141(4) 0.4403(7) 0.110(3) Uani 1 1 d . . .
C1 C -0.1219(5) 0.5536(2) 0.1812(5) 0.0341(15) Uani 1 1 d . . .
C2 C -0.1252(7) 0.5825(3) 0.1071(6) 0.054(2) Uani 1 1 d . . .
C3 C -0.1369(7) 0.6386(3) 0.1106(5) 0.049(2) Uani 1 1 d . . .
H3A H -0.1365 0.6589 0.0631 0.059 Uiso 1 1 calc R . .
C4 C -0.1487(6) 0.6622(3) 0.1838(6) 0.0430(17) Uani 1 1 d . . .
H4 H -0.1608 0.6989 0.1865 0.052 Uiso 1 1 calc R . .
C5 C -0.1431(6) 0.6326(3) 0.2563(6) 0.046(2) Uani 1 1 d . . .
H5 H -0.1528 0.6500 0.3059 0.055 Uiso 1 1 calc R . .
C6 C -0.1233(6) 0.5779(3) 0.2556(4) 0.0296(16) Uani 1 1 d . . .
C7 C -0.1100(6) 0.5478(3) 0.3360(5) 0.0409(19) Uani 1 1 d . . .
H7A H -0.1754 0.5605 0.3740 0.049 Uiso 1 1 calc R . .
H7B H -0.1252 0.5102 0.3267 0.049 Uiso 1 1 calc R . .
C8 C 0.0193(6) 0.5551(3) 0.3717(4) 0.0322(16) Uani 1 1 d . . .
C9 C 0.0441(8) 0.5944(3) 0.4277(6) 0.053(2) Uani 1 1 d . . .
H9 H -0.0248 0.6158 0.4446 0.063 Uiso 1 1 calc R . .
C10 C 0.1686(9) 0.6040(3) 0.4612(5) 0.056(2) Uani 1 1 d . . .
H10 H 0.1831 0.6308 0.4992 0.067 Uiso 1 1 calc R . .
C11 C 0.2682(8) 0.5711(3) 0.4339(6) 0.053(2) Uani 1 1 d . . .
H11 H 0.3511 0.5761 0.4554 0.064 Uiso 1 1 calc R . .
C12 C 0.2514(7) 0.5321(3) 0.3776(4) 0.0350(17) Uani 1 1 d . . .
C13 C 0.1255(7) 0.5231(3) 0.3485(4) 0.0357(18) Uani 1 1 d . . .
C14 C 0.3652(8) 0.4987(3) 0.3525(5) 0.057(2) Uani 1 1 d . . .
H14A H 0.3395 0.4615 0.3516 0.068 Uiso 1 1 calc R . .
H14B H 0.4345 0.5027 0.3923 0.068 Uiso 1 1 calc R . .
C15 C 0.4155(7) 0.5146(3) 0.2687(5) 0.045(2) Uani 1 1 d . . .
C16 C 0.4997(7) 0.5584(3) 0.2604(6) 0.053(2) Uani 1 1 d . . .
H16 H 0.5313 0.5752 0.3069 0.063 Uiso 1 1 calc R . .
C17 C 0.5364(6) 0.5768(3) 0.1853(7) 0.056(2) Uani 1 1 d . . .
H17 H 0.5910 0.6063 0.1807 0.067 Uiso 1 1 calc R . .
C18 C 0.4919(7) 0.5517(3) 0.1176(7) 0.056(2) Uani 1 1 d . . .
H18 H 0.5121 0.5658 0.0667 0.067 Uiso 1 1 calc R . .
C19 C 0.4174(6) 0.5055(3) 0.1215(5) 0.0303(16) Uani 1 1 d . . .
C20 C 0.3847(5) 0.4869(3) 0.1972(5) 0.0420(19) Uani 1 1 d . . .
C21 C 0.3600(7) 0.4821(3) 0.0426(4) 0.0353(17) Uani 1 1 d . . .
H21A H 0.4297 0.4750 0.0042 0.042 Uiso 1 1 calc R . .
H21B H 0.3168 0.4487 0.0547 0.042 Uiso 1 1 calc R . .
C22 C 0.2644(7) 0.5201(3) 0.0050(5) 0.0406(19) Uani 1 1 d . . .
C23 C 0.3033(7) 0.5590(3) -0.0525(5) 0.052(2) Uani 1 1 d . . .
H23 H 0.3896 0.5602 -0.0696 0.063 Uiso 1 1 calc R . .
C24 C 0.2148(10) 0.5952(4) -0.0834(6) 0.068(3) Uani 1 1 d . . .
H24 H 0.2406 0.6200 -0.1222 0.081 Uiso 1 1 calc R . .
C25 C 0.0878(7) 0.5941(3) -0.0562(5) 0.048(2) Uani 1 1 d . . .
H25 H 0.0291 0.6196 -0.0748 0.057 Uiso 1 1 calc R . .
C26 C 0.0469(6) 0.5558(3) -0.0017(4) 0.0355(18) Uani 1 1 d . . .
C27 C 0.1362(7) 0.5201(3) 0.0297(4) 0.0360(18) Uani 1 1 d . . .
C28 C -0.1011(8) 0.5549(3) 0.0216(5) 0.0443(19) Uani 1 1 d . . .
H28A H -0.1314 0.5183 0.0237 0.053 Uiso 1 1 calc R . .
H28B H -0.1508 0.5735 -0.0200 0.053 Uiso 1 1 calc R . .
C29 C -0.2352(6) 0.4710(2) 0.1747(6) 0.049(2) Uani 1 1 d . . .
H29A H -0.2768 0.4748 0.1220 0.059 Uiso 1 1 calc R . .
H29B H -0.2919 0.4866 0.2156 0.059 Uiso 1 1 calc R . .
C30 C -0.2141(5) 0.4124(3) 0.1932(5) 0.0416(17) Uani 1 1 d . . .
C31 C -0.0731(7) 0.3417(3) 0.2344(5) 0.0461(19) Uani 1 1 d . . .
H31A H -0.1548 0.3224 0.2366 0.055 Uiso 1 1 calc R . .
H31B H -0.0334 0.3397 0.2880 0.055 Uiso 1 1 calc R . .
C32 C 0.0167(6) 0.3145(3) 0.1728(5) 0.0410(18) Uani 1 1 d . . .
C33 C 0.0894(7) 0.3415(3) 0.1196(5) 0.053(2) Uani 1 1 d . . .
H33 H 0.0834 0.3784 0.1165 0.064 Uiso 1 1 calc R . .
C34 C 0.1775(10) 0.3128(4) 0.0668(6) 0.072(3) Uani 1 1 d . . .
H34 H 0.2319 0.3297 0.0296 0.087 Uiso 1 1 calc R . .
C35 C 0.1741(11) 0.2582(4) 0.0762(7) 0.081(3) Uani 1 1 d . . .
H35 H 0.2274 0.2369 0.0438 0.097 Uiso 1 1 calc R . .
C36 C 0.0952(10) 0.2348(4) 0.1315(7) 0.076(3) Uani 1 1 d . . .
H36 H 0.0979 0.1979 0.1352 0.091 Uiso 1 1 calc R . .
C37 C 0.3695(7) 0.3926(3) 0.2171(5) 0.049(2) Uani 1 1 d . . .
H37A H 0.4563 0.3992 0.2381 0.058 Uiso 1 1 calc R . .
H37B H 0.3780 0.3739 0.1656 0.058 Uiso 1 1 calc R . .
C38 C 0.2974(7) 0.3594(3) 0.2746(5) 0.0395(18) Uani 1 1 d . . .
C39 C 0.2755(8) 0.2749(3) 0.3445(6) 0.066(3) Uani 1 1 d . . .
H39A H 0.2771 0.2383 0.3254 0.079 Uiso 1 1 calc R . .
H39B H 0.1853 0.2844 0.3543 0.079 Uiso 1 1 calc R . .
C40 C 0.3514(10) 0.2782(3) 0.4267(6) 0.057(2) Uani 1 1 d . . .
C41 C 0.3132(13) 0.2475(5) 0.4796(8) 0.108(4) Uani 1 1 d . . .
H41 H 0.2417 0.2254 0.4711 0.129 Uiso 1 1 calc R . .
C42 C 0.379(2) 0.2469(7) 0.5506(11) 0.150(7) Uani 1 1 d . . .
H42 H 0.3531 0.2227 0.5904 0.180 Uiso 1 1 calc R . .
C43 C 0.4734(17) 0.2775(7) 0.5660(10) 0.130(6) Uani 1 1 d . . .
H43 H 0.5177 0.2765 0.6154 0.156 Uiso 1 1 calc R . .
C44 C 0.5051(16) 0.3109(6) 0.5072(12) 0.133(5) Uani 1 1 d . . .
H44 H 0.5747 0.3338 0.5165 0.160 Uiso 1 1 calc R . .


_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 C1 1.393(7) . ?
O1 C29 1.441(7) . ?
O2 C30 1.227(7) . ?
O3 C13 1.366(8) . ?
O3 H3 0.8200 . ?
O4 C20 1.398(7) . ?
O4 C37 1.408(8) . ?
O5 C38 1.268(8) . ?
O6 C27 1.353(9) . ?
O6 H6 0.8200 . ?
N1 C30 1.283(8) . ?
N1 C31 1.451(8) . ?
N1 H1C 0.8600 . ?
N2 C36 1.296(11) . ?
N2 C32 1.380(8) . ?
N3 C38 1.297(8) . ?
N3 C39 1.461(10) . ?
N3 H3C 0.8600 . ?
N4 C44 1.242(17) . ?
N4 C40 1.365(13) . ?
C1 C6 1.365(10) . ?
C1 C2 1.416(11) . ?
C2 C3 1.415(11) . ?
C2 C28 1.583(11) . ?
C3 C4 1.345(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.403(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.526(10) . ?
C7 C8 1.462(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.371(11) . ?
C8 C13 1.407(9) . ?
C9 C10 1.413(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(10) . ?
C12 C14 1.494(10) . ?
C14 C15 1.522(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.400(11) . ?
C15 C16 1.404(11) . ?
C16 C17 1.369(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(10) . ?
C19 C21 1.539(10) . ?
C21 C22 1.500(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.376(10) . ?
C22 C23 1.415(11) . ?
C23 C24 1.380(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(9) . ?
C26 C28 1.567(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 C32 1.529(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.333(10) . ?
C33 C34 1.444(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.349(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.460(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 C40 1.560(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.225(12) . ?
C41 C42 1.34(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.26(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.318(19) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C29 114.1(4) . . ?
C13 O3 H3 109.5 . . ?
C20 O4 C37 117.0(4) . . ?
C27 O6 H6 109.5 . . ?
C30 N1 C31 121.4(6) . . ?
C30 N1 H1C 119.3 . . ?
C31 N1 H1C 119.3 . . ?
C36 N2 C32 115.2(8) . . ?
C38 N3 C39 122.6(7) . . ?
C38 N3 H3C 118.7 . . ?
C39 N3 H3C 118.7 . . ?
C44 N4 C40 116.2(12) . . ?
C6 C1 O1 121.1(6) . . ?
C6 C1 C2 122.6(6) . . ?
O1 C1 C2 116.2(7) . . ?
C3 C2 C1 118.5(8) . . ?
C3 C2 C28 118.9(8) . . ?
C1 C2 C28 122.3(7) . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 121.6(8) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C6 C5 116.8(7) . . ?
C1 C6 C7 123.4(6) . . ?
C5 C6 C7 119.7(7) . . ?
C8 C7 C6 111.4(5) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 116.6(7) . . ?
C9 C8 C7 121.8(7) . . ?
C13 C8 C7 121.6(6) . . ?
C8 C9 C10 123.4(7) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 116.1(8) . . ?
C11 C10 H10 121.9 . . ?
C9 C10 H10 121.9 . . ?
C12 C11 C10 123.7(8) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C13 117.8(7) . . ?
C11 C12 C14 119.5(7) . . ?
C13 C12 C14 122.6(7) . . ?
O3 C13 C12 122.9(6) . . ?
O3 C13 C8 114.8(6) . . ?
C12 C13 C8 122.2(6) . . ?
C12 C14 C15 111.5(6) . . ?
C12 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C12 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 116.5(8) . . ?
C20 C15 C14 123.4(7) . . ?
C16 C15 C14 120.1(8) . . ?
C17 C16 C15 121.4(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 122.4(9) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 117.5(8) . . ?
C20 C19 C21 122.6(6) . . ?
C18 C19 C21 119.3(7) . . ?
C19 C20 O4 119.5(7) . . ?
C19 C20 C15 122.4(6) . . ?
O4 C20 C15 117.8(7) . . ?
C22 C21 C19 110.8(5) . . ?
C22 C21 H21A 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C27 C22 C23 117.7(7) . . ?
C27 C22 C21 120.4(6) . . ?
C23 C22 C21 121.8(6) . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.4(9) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.4(7) . . ?
C25 C26 C28 117.6(6) . . ?
C27 C26 C28 123.0(6) . . ?
O6 C27 C22 114.1(6) . . ?
O6 C27 C26 124.0(7) . . ?
C22 C27 C26 121.8(7) . . ?
C26 C28 C2 111.2(6) . . ?
C26 C28 H28A 109.4 . . ?
C2 C28 H28A 109.4 . . ?
C26 C28 H28B 109.4 . . ?
C2 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O1 C29 C30 109.7(5) . . ?
O1 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O1 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O2 C30 N1 125.5(6) . . ?
O2 C30 C29 115.6(6) . . ?
N1 C30 C29 118.4(5) . . ?
N1 C31 C32 113.9(6) . . ?
N1 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N1 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 N2 124.3(7) . . ?
C33 C32 C31 122.9(7) . . ?
N2 C32 C31 112.8(6) . . ?
C32 C33 C34 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 114.3(9) . . ?
C35 C34 H34 122.8 . . ?
C33 C34 H34 122.8 . . ?
C36 C35 C34 121.4(9) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N2 C36 C35 125.4(9) . . ?
N2 C36 H36 117.3 . . ?
C35 C36 H36 117.3 . . ?
O4 C37 C38 111.2(6) . . ?
O4 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
O4 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O5 C38 N3 121.5(7) . . ?
O5 C38 C37 119.7(6) . . ?
N3 C38 C37 118.7(7) . . ?
N3 C39 C40 114.3(7) . . ?
N3 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
N3 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 N4 122.3(11) . . ?
C41 C40 C39 114.8(10) . . ?
N4 C40 C39 122.8(8) . . ?
C40 C41 C42 117.3(13) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
C43 C42 C41 123.5(13) . . ?
C43 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C42 C43 C44 115.4(17) . . ?
C42 C43 H43 122.3 . . ?
C44 C43 H43 122.3 . . ?
N4 C44 C43 125.0(16) . . ?
N4 C44 H44 117.5 . . ?
C43 C44 H44 117.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.062
