# 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 1509525'
_audit_update_record             
;
2016-10-12 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H49.50 N6.50 O5'
_chemical_formula_weight         773.42

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                   10.543(8)
_cell_length_b                   11.218(9)
_cell_length_c                   19.322(16)
_cell_angle_alpha                85.354(17)
_cell_angle_beta                 74.292(15)
_cell_angle_gamma                78.481(16)
_cell_volume                     2155(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    569
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      19.68

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9922
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10993
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.2267
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7551
_reflns_number_gt                2225
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0299P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7551
_refine_ls_number_parameters     530
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.2663
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.008
_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
N1 N 0.4689(5) 1.0661(4) 0.2894(3) 0.0743(16) Uani 1 1 d U . .
H1A H 0.4670 1.1361 0.3054 0.089 Uiso 1 1 calc R . .
N2 N 0.8077(4) 0.2212(4) 0.2480(2) 0.0683(15) Uani 1 1 d U . .
H2A H 0.8504 0.1539 0.2618 0.082 Uiso 1 1 calc R . .
N3 N 0.9045(4) 0.6674(4) 0.3993(2) 0.0446(12) Uani 1 1 d U . .
N4 N 1.0089(4) 0.6590(4) 0.3373(2) 0.0498(12) Uani 1 1 d U . .
H4A H 1.0347 0.5906 0.3160 0.060 Uiso 1 1 calc R . .
N5 N 1.9136(5) 0.4308(5) -0.0806(3) 0.0827(17) Uani 1 1 d U . .
N6 N 0.2000(10) 1.0284(7) 0.4526(7) 0.177(4) Uani 1 1 d U . .
C1 C 0.6941(5) 0.7577(5) 0.3663(3) 0.0413(14) Uani 1 1 d U . .
C2 C 0.6633(5) 0.8695(5) 0.3996(3) 0.0467(15) Uani 1 1 d U . .
H2B H 0.6928 0.8751 0.4402 0.056 Uiso 1 1 calc R . .
C3 C 0.5902(5) 0.9729(5) 0.3744(3) 0.0494(15) Uani 1 1 d U . .
C4 C 0.5447(5) 0.9639(5) 0.3133(3) 0.0537(16) Uani 1 1 d U . .
C5 C 0.5755(5) 0.8530(5) 0.2799(3) 0.0565(17) Uani 1 1 d U . .
H5A H 0.5466 0.8459 0.2392 0.068 Uiso 1 1 calc R . .
C6 C 0.6486(5) 0.7537(5) 0.3068(3) 0.0476(15) Uani 1 1 d U . .
C7 C 0.7310(5) 0.5411(5) 0.2980(3) 0.0453(15) Uani 1 1 d U . .
C8 C 0.7358(5) 0.4377(5) 0.2611(3) 0.0486(15) Uani 1 1 d U . .
H8A H 0.6993 0.4433 0.2219 0.058 Uiso 1 1 calc R . .
C9 C 0.7962(5) 0.3269(5) 0.2844(3) 0.0484(15) Uani 1 1 d U . .
C10 C 0.8507(5) 0.3162(5) 0.3438(3) 0.0489(15) Uani 1 1 d U . .
C11 C 0.8415(5) 0.4221(5) 0.3782(3) 0.0477(15) Uani 1 1 d U . .
H11A H 0.8774 0.4172 0.4175 0.057 Uiso 1 1 calc R . .
C12 C 0.7804(5) 0.5367(5) 0.3566(3) 0.0391(14) Uani 1 1 d U . .
C13 C 0.7708(5) 0.6490(4) 0.3975(3) 0.0400(14) Uani 1 1 d U . .
C14 C 0.7111(5) 0.6317(4) 0.4765(3) 0.0408(14) Uani 1 1 d U . .
C15 C 0.5837(5) 0.6131(4) 0.5118(3) 0.0493(15) Uani 1 1 d U . .
H15A H 0.5203 0.6123 0.4865 0.059 Uiso 1 1 calc R . .
C16 C 0.5528(6) 0.5958(4) 0.5849(3) 0.0616(17) Uani 1 1 d U . .
H16A H 0.4680 0.5809 0.6090 0.074 Uiso 1 1 calc R . .
C17 C 0.6448(7) 0.5999(4) 0.6246(3) 0.0648(18) Uani 1 1 d U . .
H17A H 0.6214 0.5882 0.6743 0.078 Uiso 1 1 calc R . .
C18 C 0.7709(6) 0.6215(4) 0.5889(3) 0.0595(17) Uani 1 1 d U . .
H18A H 0.8334 0.6254 0.6142 0.071 Uiso 1 1 calc R . .
C19 C 0.8026(6) 0.6371(4) 0.5152(3) 0.0465(15) Uani 1 1 d U . .
C20 C 0.9316(6) 0.6540(4) 0.4655(3) 0.0466(15) Uani 1 1 d U . .
C21 C 1.0721(6) 0.7504(5) 0.3087(3) 0.0533(16) Uani 1 1 d U . .
C22 C 1.0078(5) 0.8749(4) 0.3390(3) 0.086(2) Uani 1 1 d U . .
H22A H 0.9274 0.8689 0.3760 0.130 Uiso 1 1 calc R . .
H22B H 0.9861 0.9297 0.3013 0.130 Uiso 1 1 calc R . .
H22C H 1.0691 0.9050 0.3589 0.130 Uiso 1 1 calc R . .
C23 C 1.1877(5) 0.7342(5) 0.2551(3) 0.0569(17) Uani 1 1 d U . .
H23A H 1.2253 0.8020 0.2363 0.068 Uiso 1 1 calc R . .
C24 C 1.2542(5) 0.6178(5) 0.2261(3) 0.0476(15) Uani 1 1 d U . .
C25 C 1.3814(5) 0.6053(5) 0.1664(3) 0.0452(15) Uani 1 1 d U . .
C26 C 1.4458(6) 0.7037(6) 0.1357(3) 0.0664(19) Uani 1 1 d U . .
C27 C 1.6194(6) 0.5650(6) 0.0566(3) 0.0573(17) Uani 1 1 d U . .
C28 C 1.7366(6) 0.5569(6) 0.0048(3) 0.0712(19) Uani 1 1 d U . .
H28A H 1.7775 0.6244 -0.0087 0.085 Uiso 1 1 calc R . .
C29 C 1.7956(6) 0.4442(7) -0.0282(3) 0.0681(19) Uani 1 1 d U . .
C30 C 1.7308(6) 0.3451(6) -0.0029(3) 0.0655(18) Uani 1 1 d U . .
H30A H 1.7684 0.2692 -0.0226 0.079 Uiso 1 1 calc R . .
C31 C 1.6133(6) 0.3583(5) 0.0504(3) 0.0679(18) Uani 1 1 d U . .
H31A H 1.5719 0.2915 0.0656 0.081 Uiso 1 1 calc R . .
C32 C 1.5546(6) 0.4704(6) 0.0823(3) 0.0547(17) Uani 1 1 d U . .
C33 C 1.4355(5) 0.4934(5) 0.1383(3) 0.0576(16) Uani 1 1 d U . .
H33A H 1.3919 0.4289 0.1568 0.069 Uiso 1 1 calc R . .
C34 C 0.5597(5) 1.0929(4) 0.4119(3) 0.0672(18) Uani 1 1 d U . .
H34A H 0.5980 1.0826 0.4523 0.101 Uiso 1 1 calc R . .
H34B H 0.4643 1.1190 0.4284 0.101 Uiso 1 1 calc R . .
H34C H 0.5974 1.1531 0.3789 0.101 Uiso 1 1 calc R . .
C35 C 0.3934(7) 1.0584(5) 0.2387(4) 0.107(3) Uani 1 1 d U . .
H35A H 0.3398 0.9958 0.2554 0.128 Uiso 1 1 calc R . .
H35B H 0.4553 1.0341 0.1929 0.128 Uiso 1 1 calc R . .
C36 C 0.3054(8) 1.1721(6) 0.2282(4) 0.176(4) Uani 1 1 d U . .
H36A H 0.2566 1.1607 0.1946 0.263 Uiso 1 1 calc R . .
H36B H 0.3580 1.2339 0.2097 0.263 Uiso 1 1 calc R . .
H36C H 0.2435 1.1968 0.2733 0.263 Uiso 1 1 calc R . .
C37 C 0.7509(6) 0.2202(5) 0.1880(3) 0.080(2) Uani 1 1 d U . .
H37A H 0.7837 0.2791 0.1513 0.096 Uiso 1 1 calc R . .
H37B H 0.6540 0.2427 0.2038 0.096 Uiso 1 1 calc R . .
C38 C 0.7899(6) 0.0939(5) 0.1569(3) 0.119(3) Uani 1 1 d U . .
H38A H 0.7527 0.0936 0.1167 0.179 Uiso 1 1 calc R . .
H38B H 0.7558 0.0361 0.1931 0.179 Uiso 1 1 calc R . .
H38C H 0.8858 0.0720 0.1412 0.179 Uiso 1 1 calc R . .
C39 C 0.9209(5) 0.1965(4) 0.3686(3) 0.0715(19) Uani 1 1 d U . .
H39A H 0.9505 0.2089 0.4099 0.107 Uiso 1 1 calc R . .
H39B H 0.9970 0.1643 0.3306 0.107 Uiso 1 1 calc R . .
H39C H 0.8601 0.1402 0.3811 0.107 Uiso 1 1 calc R . .
C40 C 1.9858(6) 0.5360(7) -0.1010(4) 0.097(2) Uani 1 1 d U . .
H40A H 1.9804 0.5781 -0.0581 0.117 Uiso 1 1 calc R . .
H40B H 2.0796 0.5062 -0.1238 0.117 Uiso 1 1 calc R . .
C41 C 1.9269(6) 0.6200(6) -0.1500(3) 0.108(2) Uani 1 1 d U . .
H41A H 1.9732 0.6874 -0.1620 0.162 Uiso 1 1 calc R . .
H41B H 1.8340 0.6492 -0.1275 0.162 Uiso 1 1 calc R . .
H41C H 1.9348 0.5788 -0.1931 0.162 Uiso 1 1 calc R . .
C42 C 1.9735(6) 0.3193(6) -0.1200(3) 0.097(2) Uani 1 1 d U . .
H42A H 2.0130 0.3402 -0.1698 0.117 Uiso 1 1 calc R . .
H42B H 1.9037 0.2739 -0.1190 0.117 Uiso 1 1 calc R . .
C43 C 2.0783(7) 0.2406(6) -0.0900(4) 0.161(4) Uani 1 1 d U . .
H43A H 2.1152 0.1691 -0.1181 0.241 Uiso 1 1 calc R . .
H43B H 2.0392 0.2173 -0.0411 0.241 Uiso 1 1 calc R . .
H43C H 2.1482 0.2847 -0.0913 0.241 Uiso 1 1 calc R . .
C44 C 0.2920(7) 0.7969(7) 0.4325(4) 0.124(3) Uani 1 1 d U . .
H44A H 0.3065 0.7811 0.3826 0.186 Uiso 1 1 calc R . .
H44B H 0.2282 0.7506 0.4612 0.186 Uiso 1 1 calc R . .
H44C H 0.3752 0.7739 0.4457 0.186 Uiso 1 1 calc R . .
C45 C 0.2397(9) 0.9283(10) 0.4447(6) 0.129(4) Uani 1 1 d U . .
O1 O 0.6688(3) 0.6476(3) 0.27005(17) 0.0562(11) Uani 1 1 d . . .
O2 O 1.0378(4) 0.6556(3) 0.47704(19) 0.0683(12) Uani 1 1 d . . .
O3 O 1.2095(3) 0.5229(3) 0.24883(19) 0.0639(12) Uani 1 1 d . . .
O4 O 1.4092(4) 0.8116(4) 0.1495(2) 0.0924(15) Uani 1 1 d . . .
O5 O 1.5669(4) 0.6795(4) 0.0839(2) 0.0718(12) Uani 1 1 d . . .
C46 C 1.5000 1.0000 0.0000 0.371(11) Uani 1 2 d SDU . .
C47 C 1.3494(9) 1.036(3) 0.018(2) 0.366(12) Uani 0.50 1 d PDU . .
N7 N 1.2444(19) 1.015(2) 0.0450(14) 0.330(11) Uani 0.50 1 d PDU . .


_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
N1 C4 1.383(6) . ?
N1 C35 1.437(6) . ?
N1 H1A 0.8600 . ?
N2 C9 1.396(5) . ?
N2 C37 1.444(6) . ?
N2 H2A 0.8600 . ?
N3 C20 1.374(6) . ?
N3 N4 1.384(5) . ?
N3 C13 1.475(5) . ?
N4 C21 1.336(6) . ?
N4 H4A 0.8600 . ?
N5 C29 1.365(6) . ?
N5 C42 1.457(6) . ?
N5 C40 1.499(7) . ?
N6 C45 1.124(10) . ?
C1 C6 1.367(6) . ?
C1 C2 1.396(6) . ?
C1 C13 1.502(6) . ?
C2 C3 1.390(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.407(7) . ?
C3 C34 1.517(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9300 . ?
C6 O1 1.385(5) . ?
C7 C12 1.361(6) . ?
C7 O1 1.387(5) . ?
C7 C8 1.396(6) . ?
C8 C9 1.379(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.404(6) . ?
C10 C11 1.381(6) . ?
C10 C39 1.507(6) . ?
C11 C12 1.404(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.513(6) . ?
C13 C14 1.498(6) . ?
C14 C15 1.381(6) . ?
C14 C19 1.384(6) . ?
C15 C16 1.368(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.399(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.376(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.475(7) . ?
C20 O2 1.204(5) . ?
C21 C23 1.360(6) . ?
C21 C22 1.514(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.432(6) . ?
C23 H23A 0.9300 . ?
C24 O3 1.250(5) . ?
C24 C25 1.504(6) . ?
C25 C33 1.361(6) . ?
C25 C26 1.417(7) . ?
C26 O4 1.223(6) . ?
C26 O5 1.386(6) . ?
C27 C28 1.355(6) . ?
C27 C32 1.365(6) . ?
C27 O5 1.378(6) . ?
C28 C29 1.413(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.406(7) . ?
C30 C31 1.369(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.397(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.411(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.455(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.520(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.453(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.487(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.482(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 C47 1.508(10) 2_875 ?
C46 C47 1.508(10) . ?
C47 N7 1.150(10) . ?

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
C4 N1 C35 121.7(5) . . ?
C4 N1 H1A 119.2 . . ?
C35 N1 H1A 119.2 . . ?
C9 N2 C37 122.6(5) . . ?
C9 N2 H2A 118.7 . . ?
C37 N2 H2A 118.7 . . ?
C20 N3 N4 119.9(4) . . ?
C20 N3 C13 116.2(4) . . ?
N4 N3 C13 120.7(4) . . ?
C21 N4 N3 124.1(4) . . ?
C21 N4 H4A 118.0 . . ?
N3 N4 H4A 118.0 . . ?
C29 N5 C42 123.5(6) . . ?
C29 N5 C40 119.4(6) . . ?
C42 N5 C40 117.1(5) . . ?
C6 C1 C2 116.7(5) . . ?
C6 C1 C13 123.6(5) . . ?
C2 C1 C13 119.7(5) . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 H2B 118.7 . . ?
C1 C2 H2B 118.7 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 C34 120.8(5) . . ?
C4 C3 C34 120.6(5) . . ?
N1 C4 C5 122.5(6) . . ?
N1 C4 C3 118.4(5) . . ?
C5 C4 C3 119.1(5) . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C1 C6 C5 123.0(5) . . ?
C1 C6 O1 122.5(5) . . ?
C5 C6 O1 114.4(5) . . ?
C12 C7 O1 123.7(5) . . ?
C12 C7 C8 122.9(5) . . ?
O1 C7 C8 113.4(5) . . ?
C9 C8 C7 118.1(5) . . ?
C9 C8 H8A 121.0 . . ?
C7 C8 H8A 121.0 . . ?
C8 C9 N2 120.4(5) . . ?
C8 C9 C10 121.9(5) . . ?
N2 C9 C10 117.7(5) . . ?
C11 C10 C9 117.0(5) . . ?
C11 C10 C39 120.4(5) . . ?
C9 C10 C39 122.6(5) . . ?
C10 C11 C12 123.1(5) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C7 C12 C11 117.0(5) . . ?
C7 C12 C13 122.5(5) . . ?
C11 C12 C13 120.5(5) . . ?
N3 C13 C14 99.2(4) . . ?
N3 C13 C1 112.4(4) . . ?
C14 C13 C1 111.9(4) . . ?
N3 C13 C12 111.3(4) . . ?
C14 C13 C12 111.7(4) . . ?
C1 C13 C12 109.9(4) . . ?
C15 C14 C19 120.1(5) . . ?
C15 C14 C13 128.9(5) . . ?
C19 C14 C13 111.1(5) . . ?
C16 C15 C14 118.4(5) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
C15 C16 C17 122.0(6) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C19 C18 C17 118.9(6) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C14 121.5(6) . . ?
C18 C19 C20 128.7(6) . . ?
C14 C19 C20 109.7(5) . . ?
O2 C20 N3 126.0(5) . . ?
O2 C20 C19 130.5(6) . . ?
N3 C20 C19 103.5(5) . . ?
N4 C21 C23 122.5(5) . . ?
N4 C21 C22 116.3(5) . . ?
C23 C21 C22 121.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 123.1(5) . . ?
C21 C23 H23A 118.4 . . ?
C24 C23 H23A 118.4 . . ?
O3 C24 C23 121.9(5) . . ?
O3 C24 C25 117.2(5) . . ?
C23 C24 C25 120.9(5) . . ?
C33 C25 C26 117.8(5) . . ?
C33 C25 C24 118.1(5) . . ?
C26 C25 C24 124.0(5) . . ?
O4 C26 O5 113.1(6) . . ?
O4 C26 C25 128.2(6) . . ?
O5 C26 C25 118.6(5) . . ?
C28 C27 C32 125.0(6) . . ?
C28 C27 O5 114.8(6) . . ?
C32 C27 O5 120.2(5) . . ?
C27 C28 C29 118.9(6) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
N5 C29 C30 121.3(7) . . ?
N5 C29 C28 121.4(7) . . ?
C30 C29 C28 117.3(6) . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C27 C32 C31 116.3(6) . . ?
C27 C32 C33 117.9(6) . . ?
C31 C32 C33 125.8(6) . . ?
C25 C33 C32 123.3(5) . . ?
C25 C33 H33A 118.4 . . ?
C32 C33 H33A 118.4 . . ?
C3 C34 H34A 109.5 . . ?
C3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 113.4(5) . . ?
N1 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N1 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
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 . . ?
N2 C37 C38 109.6(5) . . ?
N2 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
N2 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
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 . . ?
C10 C39 H39A 109.5 . . ?
C10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N5 110.4(6) . . ?
C41 C40 H40A 109.6 . . ?
N5 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
N5 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 112.8(6) . . ?
N5 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
N5 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C44 178.7(14) . . ?
C6 O1 C7 117.7(4) . . ?
C27 O5 C26 121.9(5) . . ?
C47 C46 C47 179.998(2) 2_875 . ?
N7 C47 C46 151(3) . . ?

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
C20 N3 N4 C21 -82.1(6) . . . . ?
C13 N3 N4 C21 118.7(5) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C13 C1 C2 C3 -178.6(5) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C1 C2 C3 C34 -179.6(5) . . . . ?
C35 N1 C4 C5 13.6(8) . . . . ?
C35 N1 C4 C3 -165.4(6) . . . . ?
C2 C3 C4 N1 178.3(5) . . . . ?
C34 C3 C4 N1 -1.5(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C34 C3 C4 C5 179.4(5) . . . . ?
N1 C4 C5 C6 -178.5(5) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C2 C1 C6 C5 -0.3(8) . . . . ?
C13 C1 C6 C5 178.2(5) . . . . ?
C2 C1 C6 O1 -178.1(4) . . . . ?
C13 C1 C6 O1 0.4(8) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C4 C5 C6 O1 178.0(5) . . . . ?
C12 C7 C8 C9 -1.5(8) . . . . ?
O1 C7 C8 C9 179.7(4) . . . . ?
C7 C8 C9 N2 -177.9(4) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C37 N2 C9 C8 -3.9(8) . . . . ?
C37 N2 C9 C10 177.5(5) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
N2 C9 C10 C11 178.4(4) . . . . ?
C8 C9 C10 C39 -178.0(5) . . . . ?
N2 C9 C10 C39 0.6(8) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C39 C10 C11 C12 178.3(5) . . . . ?
O1 C7 C12 C11 -179.6(4) . . . . ?
C8 C7 C12 C11 1.7(8) . . . . ?
O1 C7 C12 C13 0.6(8) . . . . ?
C8 C7 C12 C13 -178.1(5) . . . . ?
C10 C11 C12 C7 -1.2(7) . . . . ?
C10 C11 C12 C13 178.6(5) . . . . ?
C20 N3 C13 C14 4.7(5) . . . . ?
N4 N3 C13 C14 164.6(4) . . . . ?
C20 N3 C13 C1 123.2(5) . . . . ?
N4 N3 C13 C1 -76.9(5) . . . . ?
C20 N3 C13 C12 -113.1(5) . . . . ?
N4 N3 C13 C12 46.8(6) . . . . ?
C6 C1 C13 N3 120.8(5) . . . . ?
C2 C1 C13 N3 -60.8(6) . . . . ?
C6 C1 C13 C14 -128.5(5) . . . . ?
C2 C1 C13 C14 49.9(6) . . . . ?
C6 C1 C13 C12 -3.8(7) . . . . ?
C2 C1 C13 C12 174.7(4) . . . . ?
C7 C12 C13 N3 -121.9(5) . . . . ?
C11 C12 C13 N3 58.3(6) . . . . ?
C7 C12 C13 C14 128.1(5) . . . . ?
C11 C12 C13 C14 -51.7(6) . . . . ?
C7 C12 C13 C1 3.3(6) . . . . ?
C11 C12 C13 C1 -176.5(4) . . . . ?
N3 C13 C14 C15 178.3(5) . . . . ?
C1 C13 C14 C15 59.5(7) . . . . ?
C12 C13 C14 C15 -64.2(7) . . . . ?
N3 C13 C14 C19 -1.3(5) . . . . ?
C1 C13 C14 C19 -120.1(5) . . . . ?
C12 C13 C14 C19 116.1(5) . . . . ?
C19 C14 C15 C16 -2.4(7) . . . . ?
C13 C14 C15 C16 178.0(5) . . . . ?
C14 C15 C16 C17 1.8(8) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C14 0.0(8) . . . . ?
C17 C18 C19 C20 -176.2(5) . . . . ?
C15 C14 C19 C18 1.5(8) . . . . ?
C13 C14 C19 C18 -178.8(5) . . . . ?
C15 C14 C19 C20 178.4(4) . . . . ?
C13 C14 C19 C20 -2.0(6) . . . . ?
N4 N3 C20 O2 13.5(8) . . . . ?
C13 N3 C20 O2 173.6(5) . . . . ?
N4 N3 C20 C19 -166.0(4) . . . . ?
C13 N3 C20 C19 -5.9(6) . . . . ?
C18 C19 C20 O2 1.7(10) . . . . ?
C14 C19 C20 O2 -174.8(5) . . . . ?
C18 C19 C20 N3 -178.8(5) . . . . ?
C14 C19 C20 N3 4.6(5) . . . . ?
N3 N4 C21 C23 168.9(5) . . . . ?
N3 N4 C21 C22 -11.3(7) . . . . ?
N4 C21 C23 C24 -2.1(9) . . . . ?
C22 C21 C23 C24 178.2(5) . . . . ?
C21 C23 C24 O3 -0.1(8) . . . . ?
C21 C23 C24 C25 179.6(5) . . . . ?
O3 C24 C25 C33 3.6(7) . . . . ?
C23 C24 C25 C33 -176.1(5) . . . . ?
O3 C24 C25 C26 -179.0(5) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C33 C25 C26 O4 174.6(6) . . . . ?
C24 C25 C26 O4 -2.8(10) . . . . ?
C33 C25 C26 O5 -6.4(8) . . . . ?
C24 C25 C26 O5 176.2(5) . . . . ?
C32 C27 C28 C29 2.9(9) . . . . ?
O5 C27 C28 C29 -177.8(5) . . . . ?
C42 N5 C29 C30 7.3(9) . . . . ?
C40 N5 C29 C30 -174.2(6) . . . . ?
C42 N5 C29 C28 -175.3(6) . . . . ?
C40 N5 C29 C28 3.2(9) . . . . ?
C27 C28 C29 N5 -180.0(6) . . . . ?
C27 C28 C29 C30 -2.5(8) . . . . ?
N5 C29 C30 C31 179.2(5) . . . . ?
C28 C29 C30 C31 1.7(9) . . . . ?
C29 C30 C31 C32 -1.0(9) . . . . ?
C28 C27 C32 C31 -2.1(9) . . . . ?
O5 C27 C32 C31 178.6(5) . . . . ?
C28 C27 C32 C33 177.8(5) . . . . ?
O5 C27 C32 C33 -1.5(8) . . . . ?
C30 C31 C32 C27 1.1(8) . . . . ?
C30 C31 C32 C33 -178.8(5) . . . . ?
C26 C25 C33 C32 2.6(8) . . . . ?
C24 C25 C33 C32 -179.9(5) . . . . ?
C27 C32 C33 C25 1.4(8) . . . . ?
C31 C32 C33 C25 -178.7(5) . . . . ?
C4 N1 C35 C36 171.6(6) . . . . ?
C9 N2 C37 C38 175.7(5) . . . . ?
C29 N5 C40 C41 -80.9(7) . . . . ?
C42 N5 C40 C41 97.7(6) . . . . ?
C29 N5 C42 C43 -97.0(7) . . . . ?
C40 N5 C42 C43 84.5(7) . . . . ?
C1 C6 O1 C7 3.8(7) . . . . ?
C5 C6 O1 C7 -174.2(5) . . . . ?
C12 C7 O1 C6 -4.4(7) . . . . ?
C8 C7 O1 C6 174.4(4) . . . . ?
C28 C27 O5 C26 178.2(5) . . . . ?
C32 C27 O5 C26 -2.4(8) . . . . ?
O4 C26 O5 C27 -174.4(5) . . . . ?
C25 C26 O5 C27 6.5(8) . . . . ?
C47 C46 C47 N7 -52(54) 2_875 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O3 0.86 1.99 2.627(5) 130.0 .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.047
