# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1563205'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H45 N5 O6'
_chemical_formula_weight         715.83

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9159(16)
_cell_length_b                   11.9873(17)
_cell_length_c                   15.626(2)
_cell_angle_alpha                75.842(2)
_cell_angle_beta                 89.055(2)
_cell_angle_gamma                65.212(2)
_cell_volume                     1955.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2948
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10014
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6840
_reflns_number_gt                4630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0750P)²+0.6005P] 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_number_reflns         6840
_refine_ls_number_parameters     486
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.002
_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
C1 C 0.4318(3) 1.1986(3) 0.1586(2) 0.0753(8) Uani 1 1 d . . .
C2 C 0.3488(3) 1.2970(3) 0.0851(2) 0.0741(8) Uani 1 1 d . . .
H2 H 0.2791 1.3625 0.0975 0.089 Uiso 1 1 calc R . .
C3 C 0.3670(2) 1.2989(2) 0.00031(19) 0.0619(7) Uani 1 1 d . . .
C4 C 0.2769(3) 1.4049(3) -0.0726(2) 0.0857(10) Uani 1 1 d . . .
H4A H 0.2091 1.4608 -0.0474 0.129 Uiso 1 1 calc R . .
H4B H 0.2457 1.3700 -0.1105 0.129 Uiso 1 1 calc R . .
H4C H 0.3184 1.4518 -0.1067 0.129 Uiso 1 1 calc R . .
C5 C 0.4750(2) 1.1970(2) -0.01969(16) 0.0521(6) Uani 1 1 d . . .
C6 C 0.5036(3) 1.1854(3) -0.10541(16) 0.0634(7) Uani 1 1 d . . .
H6 H 0.4506 1.2465 -0.1538 0.076 Uiso 1 1 calc R . .
C7 C 0.6067(3) 1.0871(3) -0.11975(16) 0.0642(7) Uani 1 1 d . . .
H7 H 0.6227 1.0816 -0.1774 0.077 Uiso 1 1 calc R . .
C8 C 0.6889(2) 0.9942(2) -0.04815(15) 0.0531(6) Uani 1 1 d . . .
C9 C 0.6644(2) 1.0012(2) 0.03923(14) 0.0443(5) Uani 1 1 d . . .
C10 C 0.5565(2) 1.1031(2) 0.05061(14) 0.0474(5) Uani 1 1 d . . .
C11 C 0.7453(2) 0.9082(2) 0.11646(14) 0.0456(5) Uani 1 1 d . . .
H11 H 0.7268 0.9186 0.1728 0.055 Uiso 1 1 calc R . .
C12 C 1.0219(2) 0.6203(2) 0.16895(15) 0.0443(5) Uani 1 1 d . . .
C13 C 1.08698(19) 0.55145(19) 0.25884(14) 0.0444(5) Uani 1 1 d . . .
C14 C 1.1943(2) 0.4379(2) 0.28582(18) 0.0592(6) Uani 1 1 d . . .
H14 H 1.2369 0.3942 0.2452 0.071 Uiso 1 1 calc R . .
C15 C 1.2350(2) 0.3926(2) 0.37511(19) 0.0667(7) Uani 1 1 d . . .
H15 H 1.3065 0.3172 0.3950 0.080 Uiso 1 1 calc R . .
C16 C 1.1713(2) 0.4575(2) 0.43520(18) 0.0642(7) Uani 1 1 d . . .
H16 H 1.2003 0.4246 0.4950 0.077 Uiso 1 1 calc R . .
C17 C 1.0653(2) 0.5705(2) 0.40835(15) 0.0525(6) Uani 1 1 d . . .
H17 H 1.0230 0.6142 0.4491 0.063 Uiso 1 1 calc R . .
C18 C 1.02414(19) 0.61647(19) 0.31888(14) 0.0417(5) Uani 1 1 d . . .
C19 C 0.91074(19) 0.73753(19) 0.27403(13) 0.0405(5) Uani 1 1 d . . .
C20 C 0.92408(19) 0.85627(19) 0.27915(14) 0.0431(5) Uani 1 1 d . . .
C21 C 1.0170(2) 0.8859(2) 0.24010(16) 0.0514(6) Uani 1 1 d . . .
H21 H 1.0705 0.8326 0.2083 0.062 Uiso 1 1 calc R . .
C22 C 1.0335(2) 0.9907(2) 0.24636(17) 0.0588(6) Uani 1 1 d . . .
H22 H 1.0960 1.0077 0.2180 0.071 Uiso 1 1 calc R . .
C23 C 0.9564(2) 1.0721(2) 0.29554(17) 0.0604(6) Uani 1 1 d . . .
C24 C 0.8607(2) 1.0452(2) 0.33284(18) 0.0625(7) Uani 1 1 d . . .
H24 H 0.8059 1.0989 0.3639 0.075 Uiso 1 1 calc R . .
C25 C 0.8459(2) 0.9400(2) 0.32441(15) 0.0516(6) Uani 1 1 d . . .
C26 C 0.7182(2) 0.8293(2) 0.35245(16) 0.0545(6) Uani 1 1 d . . .
C27 C 0.6098(2) 0.8299(3) 0.3859(2) 0.0716(7) Uani 1 1 d . . .
H27 H 0.5621 0.8937 0.4125 0.086 Uiso 1 1 calc R . .
C28 C 0.5702(2) 0.7376(3) 0.38073(19) 0.0680(7) Uani 1 1 d . . .
C29 C 0.6451(2) 0.6442(2) 0.33919(16) 0.0580(6) Uani 1 1 d . . .
H29 H 0.6219 0.5811 0.3336 0.070 Uiso 1 1 calc R . .
C30 C 0.7527(2) 0.6453(2) 0.30664(14) 0.0496(5) Uani 1 1 d . . .
H30 H 0.8010 0.5815 0.2802 0.059 Uiso 1 1 calc R . .
C31 C 0.79272(19) 0.7379(2) 0.31138(13) 0.0429(5) Uani 1 1 d . . .
C32 C 0.3460(4) 0.6771(5) 0.3207(4) 0.152(2) Uani 1 1 d . . .
H32A H 0.2777 0.7597 0.3114 0.228 Uiso 1 1 calc R . .
H32B H 0.3148 0.6151 0.3207 0.228 Uiso 1 1 calc R . .
H32C H 0.3992 0.6781 0.2740 0.228 Uiso 1 1 calc R . .
C33 C 0.4173(3) 0.6436(4) 0.4072(3) 0.1078(13) Uani 1 1 d . . .
H33A H 0.3645 0.6363 0.4542 0.129 Uiso 1 1 calc R . .
H33B H 0.4871 0.5609 0.4153 0.129 Uiso 1 1 calc R . .
C34 C 0.3959(4) 0.8295(5) 0.4790(3) 0.1423(19) Uani 1 1 d U . .
H34A H 0.3503 0.7951 0.5211 0.171 Uiso 1 1 calc R . .
H34B H 0.4548 0.8450 0.5108 0.171 Uiso 1 1 calc R . .
C35 C 0.3164(5) 0.9391(7) 0.4170(4) 0.202(3) Uani 1 1 d . . .
H35A H 0.3636 0.9668 0.3735 0.304 Uiso 1 1 calc R . .
H35B H 0.2733 1.0048 0.4463 0.304 Uiso 1 1 calc R . .
H35C H 0.2572 0.9216 0.3883 0.304 Uiso 1 1 calc R . .
C36 C 1.0645(3) 1.2140(3) 0.2592(2) 0.0868(10) Uani 1 1 d . . .
H36A H 1.1345 1.1390 0.2513 0.104 Uiso 1 1 calc R . .
H36B H 1.0951 1.2526 0.2953 0.104 Uiso 1 1 calc R . .
C37 C 1.0118(4) 1.3060(3) 0.1708(3) 0.1086(12) Uani 1 1 d . . .
H37A H 0.9841 1.2673 0.1339 0.163 Uiso 1 1 calc R . .
H37B H 1.0745 1.3290 0.1435 0.163 Uiso 1 1 calc R . .
H37C H 0.9429 1.3808 0.1781 0.163 Uiso 1 1 calc R . .
C38 C 0.8929(4) 1.2586(3) 0.3581(3) 0.1166(14) Uani 1 1 d . . .
H38A H 0.8084 1.2702 0.3470 0.140 Uiso 1 1 calc R . .
H38B H 0.8940 1.3414 0.3387 0.140 Uiso 1 1 calc R . .
C39 C 0.9322(5) 1.2058(6) 0.4562(4) 0.166(2) Uani 1 1 d . . .
H39A H 0.9238 1.1276 0.4768 0.249 Uiso 1 1 calc R . .
H39B H 0.8806 1.2662 0.4870 0.249 Uiso 1 1 calc R . .
H39C H 1.0173 1.1899 0.4672 0.249 Uiso 1 1 calc R . .
C43 C 0.8597(4) 0.1636(4) 0.0061(3) 0.1092(12) Uani 1 1 d . . .
H43A H 0.8957 0.1031 0.0624 0.164 Uiso 1 1 calc R . .
H43B H 0.9175 0.1964 -0.0186 0.164 Uiso 1 1 calc R . .
H43C H 0.8408 0.1226 -0.0335 0.164 Uiso 1 1 calc R . .
C44 C 0.6757(4) 0.3661(4) -0.0575(3) 0.1143(13) Uani 1 1 d . . .
H44A H 0.5961 0.4174 -0.0413 0.171 Uiso 1 1 calc R . .
H44B H 0.6645 0.3295 -0.1031 0.171 Uiso 1 1 calc R . .
H44C H 0.7184 0.4182 -0.0792 0.171 Uiso 1 1 calc R . .
C45 C 0.7113(4) 0.2676(4) 0.0992(3) 0.1046(12) Uani 1 1 d . . .
H45 H 0.7606 0.1996 0.1460 0.125 Uiso 1 1 calc R . .
N1 N 0.84275(17) 0.81117(16) 0.10735(11) 0.0441(4) Uani 1 1 d . . .
N2 N 0.91781(16) 0.72429(16) 0.18092(11) 0.0434(4) Uani 1 1 d . . .
N3 N 0.9739(2) 1.1752(2) 0.30597(19) 0.0849(8) Uani 1 1 d . . .
N4 N 0.4644(2) 0.7359(3) 0.4163(2) 0.1088(10) Uani 1 1 d U . .
N5 N 0.7472(3) 0.2668(3) 0.0183(2) 0.0886(8) Uani 1 1 d . . .
O1 O 0.79091(18) 0.90015(18) -0.06629(11) 0.0686(5) Uani 1 1 d . . .
H1 H 0.8302 0.8497 -0.0198 0.103 Uiso 1 1 calc R . .
O2 O 0.53545(15) 1.10470(15) 0.13682(10) 0.0590(4) Uani 1 1 d . . .
O3 O 0.4212(2) 1.1894(2) 0.23650(16) 0.1154(9) Uani 1 1 d . . .
O4 O 1.04891(16) 0.59546(16) 0.09852(11) 0.0613(4) Uani 1 1 d . . .
O5 O 0.74625(17) 0.92553(17) 0.36344(14) 0.0750(6) Uani 1 1 d . . .
O6 O 0.6180(3) 0.3514(3) 0.1169(2) 0.1371(11) 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 O3 1.205(3) . ?
C1 O2 1.384(3) . ?
C1 C2 1.443(4) . ?
C2 C3 1.336(4) . ?
C2 H2 0.9300 . ?
C3 C5 1.449(4) . ?
C3 C4 1.501(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.390(3) . ?
C5 C6 1.402(4) . ?
C6 C7 1.362(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(3) . ?
C7 H7 0.9300 . ?
C8 O1 1.351(3) . ?
C8 C9 1.406(3) . ?
C9 C10 1.400(3) . ?
C9 C11 1.452(3) . ?
C10 O2 1.370(3) . ?
C11 N1 1.290(3) . ?
C11 H11 0.9300 . ?
C12 O4 1.213(2) . ?
C12 N2 1.391(3) . ?
C12 C13 1.479(3) . ?
C13 C18 1.376(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.521(3) . ?
C19 N2 1.499(3) . ?
C19 C31 1.513(3) . ?
C19 C20 1.518(3) . ?
C20 C25 1.385(3) . ?
C20 C21 1.388(3) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(4) . ?
C22 H22 0.9300 . ?
C23 N3 1.383(3) . ?
C23 C24 1.392(4) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 O5 1.382(3) . ?
C26 O5 1.376(3) . ?
C26 C31 1.382(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.392(4) . ?
C27 H27 0.9300 . ?
C28 N4 1.375(3) . ?
C28 C29 1.404(4) . ?
C29 C30 1.376(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(3) . ?
C30 H30 0.9300 . ?
C32 C33 1.482(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N4 1.469(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.388(6) . ?
C34 N4 1.621(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N3 1.464(4) . ?
C36 C37 1.490(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N3 1.469(4) . ?
C38 C39 1.506(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 N5 1.442(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N5 1.428(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O6 1.229(5) . ?
C45 N5 1.329(5) . ?
C45 H45 0.9300 . ?
N1 N2 1.369(2) . ?
O1 H1 0.8200 . ?

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
O3 C1 O2 116.5(2) . . ?
O3 C1 C2 127.3(3) . . ?
O2 C1 C2 116.2(3) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C2 C3 C5 118.8(2) . . ?
C2 C3 C4 120.4(3) . . ?
C5 C3 C4 120.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 117.0(2) . . ?
C10 C5 C3 118.3(2) . . ?
C6 C5 C3 124.7(2) . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
O1 C8 C7 117.9(2) . . ?
O1 C8 C9 122.1(2) . . ?
C7 C8 C9 120.1(2) . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 C11 119.57(19) . . ?
C8 C9 C11 123.0(2) . . ?
O2 C10 C5 121.4(2) . . ?
O2 C10 C9 115.37(19) . . ?
C5 C10 C9 123.2(2) . . ?
N1 C11 C9 120.4(2) . . ?
N1 C11 H11 119.8 . . ?
C9 C11 H11 119.8 . . ?
O4 C12 N2 125.4(2) . . ?
O4 C12 C13 129.6(2) . . ?
N2 C12 C13 104.91(17) . . ?
C18 C13 C14 121.3(2) . . ?
C18 C13 C12 109.49(18) . . ?
C14 C13 C12 129.3(2) . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 117.9(2) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C13 C18 C17 120.9(2) . . ?
C13 C18 C19 111.75(18) . . ?
C17 C18 C19 127.38(19) . . ?
N2 C19 C31 112.40(16) . . ?
N2 C19 C20 110.66(16) . . ?
C31 C19 C20 110.59(17) . . ?
N2 C19 C18 99.06(15) . . ?
C31 C19 C18 111.65(16) . . ?
C20 C19 C18 112.03(16) . . ?
C25 C20 C21 116.1(2) . . ?
C25 C20 C19 122.03(19) . . ?
C21 C20 C19 121.87(19) . . ?
C22 C21 C20 122.9(2) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N3 C23 C24 121.3(2) . . ?
N3 C23 C22 121.6(2) . . ?
C24 C23 C22 117.1(2) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 O5 115.0(2) . . ?
C24 C25 C20 122.5(2) . . ?
O5 C25 C20 122.5(2) . . ?
O5 C26 C31 122.8(2) . . ?
O5 C26 C27 115.2(2) . . ?
C31 C26 C27 122.0(2) . . ?
C26 C27 C28 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
N4 C28 C27 121.8(3) . . ?
N4 C28 C29 121.4(3) . . ?
C27 C28 C29 116.7(2) . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 123.1(2) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C26 C31 C30 115.9(2) . . ?
C26 C31 C19 122.16(19) . . ?
C30 C31 C19 121.89(19) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C32 114.2(3) . . ?
N4 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 N4 101.6(5) . . ?
C35 C34 H34A 111.5 . . ?
N4 C34 H34A 111.5 . . ?
C35 C34 H34B 111.5 . . ?
N4 C34 H34B 111.5 . . ?
H34A C34 H34B 109.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 112.9(3) . . ?
N3 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
N3 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C39 112.5(4) . . ?
N3 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
N3 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 N5 125.0(4) . . ?
O6 C45 H45 117.5 . . ?
N5 C45 H45 117.5 . . ?
C11 N1 N2 119.59(17) . . ?
N1 N2 C12 118.24(17) . . ?
N1 N2 C19 126.56(16) . . ?
C12 N2 C19 114.61(16) . . ?
C23 N3 C36 122.2(2) . . ?
C23 N3 C38 120.8(3) . . ?
C36 N3 C38 116.7(2) . . ?
C28 N4 C33 122.6(3) . . ?
C28 N4 C34 119.1(3) . . ?
C33 N4 C34 118.0(3) . . ?
C45 N5 C44 121.2(4) . . ?
C45 N5 C43 119.8(3) . . ?
C44 N5 C43 119.0(3) . . ?
C8 O1 H1 109.5 . . ?
C10 O2 C1 122.0(2) . . ?
C26 O5 C25 119.15(18) . . ?

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
O3 C1 C2 C3 -179.1(3) . . . . ?
O2 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C5 0.2(4) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C2 C3 C5 C10 -1.3(3) . . . . ?
C4 C3 C5 C10 178.5(2) . . . . ?
C2 C3 C5 C6 178.3(2) . . . . ?
C4 C3 C5 C6 -1.9(4) . . . . ?
C10 C5 C6 C7 -0.3(3) . . . . ?
C3 C5 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 O1 -178.8(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
O1 C8 C9 C10 179.6(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
O1 C8 C9 C11 -0.5(3) . . . . ?
C7 C8 C9 C11 179.8(2) . . . . ?
C6 C5 C10 O2 -178.75(19) . . . . ?
C3 C5 C10 O2 0.9(3) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
C3 C5 C10 C9 -179.23(19) . . . . ?
C8 C9 C10 O2 178.95(18) . . . . ?
C11 C9 C10 O2 -1.0(3) . . . . ?
C8 C9 C10 C5 -1.0(3) . . . . ?
C11 C9 C10 C5 179.14(19) . . . . ?
C10 C9 C11 N1 177.46(19) . . . . ?
C8 C9 C11 N1 -2.4(3) . . . . ?
O4 C12 C13 C18 178.4(2) . . . . ?
N2 C12 C13 C18 -1.9(2) . . . . ?
O4 C12 C13 C14 -2.3(4) . . . . ?
N2 C12 C13 C14 177.5(2) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
C12 C13 C14 C15 -179.0(2) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C12 C13 C18 C17 179.00(19) . . . . ?
C14 C13 C18 C19 179.71(19) . . . . ?
C12 C13 C18 C19 -0.9(2) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C16 C17 C18 C19 179.9(2) . . . . ?
C13 C18 C19 N2 3.0(2) . . . . ?
C17 C18 C19 N2 -176.9(2) . . . . ?
C13 C18 C19 C31 121.60(19) . . . . ?
C17 C18 C19 C31 -58.3(3) . . . . ?
C13 C18 C19 C20 -113.73(19) . . . . ?
C17 C18 C19 C20 66.4(3) . . . . ?
N2 C19 C20 C25 133.9(2) . . . . ?
C31 C19 C20 C25 8.7(3) . . . . ?
C18 C19 C20 C25 -116.6(2) . . . . ?
N2 C19 C20 C21 -47.3(3) . . . . ?
C31 C19 C20 C21 -172.55(19) . . . . ?
C18 C19 C20 C21 62.2(3) . . . . ?
C25 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C22 -177.8(2) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 N3 177.4(2) . . . . ?
C21 C22 C23 C24 -3.1(4) . . . . ?
N3 C23 C24 C25 -178.1(2) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C23 C24 C25 O5 -179.1(2) . . . . ?
C23 C24 C25 C20 0.1(4) . . . . ?
C21 C20 C25 C24 -1.8(3) . . . . ?
C19 C20 C25 C24 177.0(2) . . . . ?
C21 C20 C25 O5 177.3(2) . . . . ?
C19 C20 C25 O5 -3.9(3) . . . . ?
O5 C26 C27 C28 -179.1(3) . . . . ?
C31 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 N4 178.0(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
N4 C28 C29 C30 -177.9(3) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
O5 C26 C31 C30 179.0(2) . . . . ?
C27 C26 C31 C30 -0.7(3) . . . . ?
O5 C26 C31 C19 -0.8(3) . . . . ?
C27 C26 C31 C19 179.5(2) . . . . ?
C29 C30 C31 C26 0.9(3) . . . . ?
C29 C30 C31 C19 -179.27(19) . . . . ?
N2 C19 C31 C26 -130.7(2) . . . . ?
C20 C19 C31 C26 -6.5(3) . . . . ?
C18 C19 C31 C26 119.0(2) . . . . ?
N2 C19 C31 C30 49.5(3) . . . . ?
C20 C19 C31 C30 173.74(18) . . . . ?
C18 C19 C31 C30 -60.8(2) . . . . ?
C9 C11 N1 N2 -179.84(17) . . . . ?
C11 N1 N2 C12 179.68(18) . . . . ?
C11 N1 N2 C19 -9.6(3) . . . . ?
O4 C12 N2 N1 -4.4(3) . . . . ?
C13 C12 N2 N1 175.89(16) . . . . ?
O4 C12 N2 C19 -176.2(2) . . . . ?
C13 C12 N2 C19 4.1(2) . . . . ?
C31 C19 N2 N1 66.6(2) . . . . ?
C20 C19 N2 N1 -57.6(2) . . . . ?
C18 C19 N2 N1 -175.39(18) . . . . ?
C31 C19 N2 C12 -122.42(18) . . . . ?
C20 C19 N2 C12 113.38(19) . . . . ?
C18 C19 N2 C12 -4.4(2) . . . . ?
C24 C23 N3 C36 -172.8(3) . . . . ?
C22 C23 N3 C36 6.6(4) . . . . ?
C24 C23 N3 C38 1.0(5) . . . . ?
C22 C23 N3 C38 -179.6(3) . . . . ?
C37 C36 N3 C23 88.9(4) . . . . ?
C37 C36 N3 C38 -85.1(4) . . . . ?
C39 C38 N3 C23 82.7(4) . . . . ?
C39 C38 N3 C36 -103.2(4) . . . . ?
C27 C28 N4 C33 176.5(3) . . . . ?
C29 C28 N4 C33 -5.0(5) . . . . ?
C27 C28 N4 C34 -9.7(5) . . . . ?
C29 C28 N4 C34 168.7(3) . . . . ?
C32 C33 N4 C28 -80.4(5) . . . . ?
C32 C33 N4 C34 105.7(4) . . . . ?
C35 C34 N4 C28 88.3(4) . . . . ?
C35 C34 N4 C33 -97.7(4) . . . . ?
O6 C45 N5 C44 -1.3(6) . . . . ?
O6 C45 N5 C43 179.2(4) . . . . ?
C5 C10 O2 C1 0.7(3) . . . . ?
C9 C10 O2 C1 -179.2(2) . . . . ?
O3 C1 O2 C10 178.6(3) . . . . ?
C2 C1 O2 C10 -1.8(4) . . . . ?
C31 C26 O5 C25 6.7(4) . . . . ?
C27 C26 O5 C25 -173.6(2) . . . . ?
C24 C25 O5 C26 174.9(2) . . . . ?
C20 C25 O5 C26 -4.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045
