# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 974216'
_audit_update_record             
;
2013-11-28 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H33 Cl3 N10 O14 Sn'
_chemical_formula_weight         1306.97

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   22.531
_cell_length_b                   9.691
_cell_length_c                   26.753
_cell_angle_alpha                90.00
_cell_angle_beta                 113.96
_cell_angle_gamma                90.00
_cell_volume                     5338.1
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5757
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      24.3

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23311
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         24.93
_reflns_number_total             4654
_reflns_number_gt                3523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0438P)²+12.9050P] 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         4654
_refine_ls_number_parameters     426
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.004
_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 0.01815(17) 0.9651(3) 0.39231(14) 0.0323(8) Uani 1 1 d . . .
C2 C -0.01930(19) 0.9567(4) 0.33497(15) 0.0453(9) Uani 1 1 d . . .
H2 H -0.0027 0.9464 0.3085 0.054 Uiso 1 1 calc R . .
C3 C -0.08225(18) 0.9660(4) 0.32528(15) 0.0449(10) Uani 1 1 d . . .
H3 H -0.1168 0.9618 0.2911 0.054 Uiso 1 1 calc R . .
C4 C -0.08716(16) 0.9833(3) 0.37616(13) 0.0321(8) Uani 1 1 d . . .
C5 C -0.14431(16) 0.9943(3) 0.38405(13) 0.0319(7) Uani 1 1 d . . .
C6 C -0.14861(15) 1.0137(3) 0.43460(13) 0.0320(7) Uani 1 1 d . . .
C7 C -0.20638(17) 1.0432(4) 0.44220(15) 0.0439(9) Uani 1 1 d . . .
H7 H -0.2481 1.0495 0.4147 0.053 Uiso 1 1 calc R . .
C8 C -0.18996(17) 1.0603(4) 0.49611(15) 0.0438(9) Uani 1 1 d . . .
H8 H -0.2184 1.0810 0.5123 0.053 Uiso 1 1 calc R . .
C9 C -0.12143(16) 1.0415(3) 0.52431(14) 0.0327(8) Uani 1 1 d . . .
C10 C 0.08560(16) 0.9512(4) 0.41940(14) 0.0319(8) Uani 1 1 d . . .
C11 C -0.20722(16) 0.9818(3) 0.33522(13) 0.0341(8) Uani 1 1 d . . .
C12 C -0.22521(18) 1.0749(4) 0.29270(14) 0.0419(9) Uani 1 1 d . . .
H12 H -0.1980 1.1483 0.2941 0.050 Uiso 1 1 calc R . .
C13 C -0.2838(2) 1.0593(5) 0.24779(15) 0.0500(10) Uani 1 1 d . . .
H13 H -0.2958 1.1228 0.2193 0.060 Uiso 1 1 calc R . .
C14 C -0.3241(2) 0.9513(5) 0.24491(17) 0.0559(11) Uani 1 1 d . . .
H14 H -0.3630 0.9407 0.2144 0.067 Uiso 1 1 calc R . .
C15 C -0.3067(2) 0.8590(5) 0.28717(18) 0.0589(12) Uani 1 1 d . . .
H15 H -0.3342 0.7860 0.2855 0.071 Uiso 1 1 calc R . .
C16 C -0.24842(18) 0.8737(4) 0.33228(16) 0.0500(10) Uani 1 1 d . . .
H16 H -0.2369 0.8104 0.3608 0.060 Uiso 1 1 calc R . .
C17 C 0.12200(16) 0.9227(4) 0.38486(14) 0.0339(8) Uani 1 1 d . . .
C18 C 0.16397(19) 1.0191(4) 0.37960(16) 0.0462(10) Uani 1 1 d . . .
H18 H 0.1699 1.1033 0.3977 0.055 Uiso 1 1 calc R . .
C19 C 0.1975(2) 0.9902(4) 0.34721(17) 0.0520(10) Uani 1 1 d . . .
H19 H 0.2256 1.0558 0.3436 0.062 Uiso 1 1 calc R . .
C20 C 0.18975(19) 0.8676(4) 0.32086(15) 0.0476(10) Uani 1 1 d . . .
H20 H 0.2124 0.8494 0.2993 0.057 Uiso 1 1 calc R . .
C21 C 0.1485(2) 0.7709(5) 0.32616(18) 0.0601(12) Uani 1 1 d . . .
H21 H 0.1434 0.6864 0.3084 0.072 Uiso 1 1 calc R . .
C22 C 0.1145(2) 0.7983(4) 0.35785(17) 0.0540(11) Uani 1 1 d . . .
H22 H 0.0863 0.7322 0.3611 0.065 Uiso 1 1 calc R . .
C23 C -0.02574(17) 1.3133(3) 0.50639(14) 0.0344(8) Uani 1 1 d . A .
C24 C -0.08349(18) 1.3658(4) 0.46561(16) 0.0432(9) Uani 1 1 d . . .
C25 C -0.1224(2) 1.4617(4) 0.4754(2) 0.0634(13) Uani 1 1 d . A .
H25 H -0.1611 1.4899 0.4473 0.076 Uiso 1 1 calc R . .
C26 C -0.1040(3) 1.5142(4) 0.5257(3) 0.0722(15) Uani 1 1 d . . .
C27 C -0.0479(3) 1.4741(4) 0.5673(2) 0.0642(13) Uani 1 1 d . A .
H27 H -0.0356 1.5121 0.6020 0.077 Uiso 1 1 calc R . .
C28 C -0.00926(19) 1.3765(4) 0.55765(15) 0.0432(9) Uani 1 1 d . . .
N1 N -0.02493(12) 0.9829(3) 0.41661(10) 0.0276(6) Uani 1 1 d . . .
N2 N -0.09736(12) 1.0152(3) 0.48527(11) 0.0292(6) Uani 1 1 d . . .
N3 N -0.1037(2) 1.3234(3) 0.40801(16) 0.0595(10) Uani 1 1 d . . .
N5 N 0.0531(2) 1.3458(4) 0.60335(16) 0.0619(11) Uani 1 1 d . A .
O1 O 0.00807(11) 1.2163(2) 0.49727(9) 0.0373(6) Uani 1 1 d . . .
O2 O -0.0619(2) 1.2986(4) 0.39202(13) 0.0773(10) Uani 1 1 d . . .
O3 O -0.16165(17) 1.3192(4) 0.37996(15) 0.0993(13) Uani 1 1 d . . .
N4A N -0.1418(14) 1.610(3) 0.5487(14) 0.091(6) Uani 0.50(4) 1 d PU A 1
O4A O -0.1829(11) 1.662(2) 0.5124(13) 0.116(6) Uani 0.50(4) 1 d PU A 1
O5A O -0.1301(10) 1.627(3) 0.5944(12) 0.127(7) Uani 0.50(4) 1 d PU A 1
N4B N -0.1449(15) 1.632(3) 0.5243(12) 0.090(6) Uani 0.50(4) 1 d PU A 2
O4B O -0.1922(10) 1.675(2) 0.4821(13) 0.104(6) Uani 0.50(4) 1 d PU A 2
O5B O -0.1280(11) 1.687(3) 0.5691(11) 0.138(7) Uani 0.50(4) 1 d PU A 2
O6 O 0.0541(2) 1.3522(4) 0.64924(14) 0.1057(14) Uani 1 1 d . . .
O7 O 0.09957(17) 1.3208(3) 0.59340(14) 0.0768(10) Uani 1 1 d . . .
Sn1 Sn 0.0000 1.0000 0.5000 0.02575(11) Uani 1 2 d S . .
C29 C 0.0000 0.6265(7) 0.7500 0.183(5) Uani 1 2 d SDU . .
H29 H 0.0450(5) 0.6490(9) 0.7602(4) 0.220 Uiso 0.50 1 d PD . .
Cl1 Cl 0.0000 0.4608(3) 0.7500 0.1588(13) Uani 1 2 d SDU . .
Cl2 Cl -0.0348(5) 0.6973(8) 0.6904(3) 0.269(4) Uani 0.50 1 d PDU . .
Cl3 Cl -0.01523(18) 0.7085(4) 0.79680(16) 0.1044(12) 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
C1 N1 1.381(4) . ?
C1 C10 1.399(5) . ?
C1 C2 1.421(5) . ?
C2 C3 1.337(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.380(4) . ?
C4 C5 1.391(5) . ?
C5 C6 1.407(5) . ?
C5 C11 1.492(4) . ?
C6 N2 1.378(4) . ?
C6 C7 1.426(5) . ?
C7 C8 1.346(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.428(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.382(4) . ?
C9 C10 1.392(5) 5_576 ?
C10 C9 1.392(5) 5_576 ?
C10 C17 1.489(4) . ?
C11 C12 1.378(5) . ?
C11 C16 1.381(5) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 C22 1.381(5) . ?
C18 C19 1.390(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O1 1.294(4) . ?
C23 C28 1.407(5) . ?
C23 C24 1.410(5) . ?
C24 C25 1.374(6) . ?
C24 N3 1.477(5) . ?
C25 C26 1.339(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(7) . ?
C26 N4B 1.46(3) . ?
C26 N4A 1.55(3) . ?
C27 C28 1.379(6) . ?
C27 H27 0.9300 . ?
C28 N5 1.470(5) . ?
N1 Sn1 2.074(2) . ?
N2 Sn1 2.071(3) . ?
N3 O2 1.206(5) . ?
N3 O3 1.215(4) . ?
N5 O7 1.206(5) . ?
N5 O6 1.220(5) . ?
O1 Sn1 2.108(2) . ?
N4A O4A 1.15(3) . ?
N4A O5A 1.15(2) . ?
N4B O5B 1.22(3) . ?
N4B O4B 1.27(3) . ?
Sn1 N2 2.071(3) 5_576 ?
Sn1 N1 2.074(2) 5_576 ?
Sn1 O1 2.108(2) 5_576 ?
C29 Cl1 1.606(6) . ?
C29 Cl2 1.616(5) 2_556 ?
C29 Cl2 1.616(5) . ?
C29 Cl3 1.632(4) 2_556 ?
C29 Cl3 1.632(4) . ?
C29 H29 0.961(11) . ?
Cl2 Cl3 1.042(9) 2_556 ?
Cl3 Cl2 1.042(9) 2_556 ?

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
N1 C1 C10 126.2(3) . . ?
N1 C1 C2 107.0(3) . . ?
C10 C1 C2 126.7(3) . . ?
C3 C2 C1 108.9(3) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C5 126.1(3) . . ?
N1 C4 C3 107.6(3) . . ?
C5 C4 C3 126.3(3) . . ?
C4 C5 C6 125.8(3) . . ?
C4 C5 C11 118.0(3) . . ?
C6 C5 C11 116.1(3) . . ?
N2 C6 C5 126.1(3) . . ?
N2 C6 C7 107.8(3) . . ?
C5 C6 C7 126.0(3) . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 108.6(3) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
N2 C9 C10 126.4(3) . 5_576 ?
N2 C9 C8 107.2(3) . . ?
C10 C9 C8 126.3(3) 5_576 . ?
C9 C10 C1 125.9(3) 5_576 . ?
C9 C10 C17 117.2(3) 5_576 . ?
C1 C10 C17 116.9(3) . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 C5 121.7(3) . . ?
C16 C11 C5 119.3(3) . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.4(4) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 C10 120.8(3) . . ?
C22 C17 C10 120.4(3) . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O1 C23 C28 123.9(3) . . ?
O1 C23 C24 123.0(3) . . ?
C28 C23 C24 113.1(3) . . ?
C25 C24 C23 123.8(4) . . ?
C25 C24 N3 115.9(4) . . ?
C23 C24 N3 120.2(3) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 N4B 109.7(13) . . ?
C27 C26 N4B 127.9(13) . . ?
C25 C26 N4A 129.3(13) . . ?
C27 C26 N4A 109.0(13) . . ?
N4B C26 N4A 25.3(12) . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C23 123.0(4) . . ?
C27 C28 N5 116.4(4) . . ?
C23 C28 N5 120.5(4) . . ?
C4 N1 C1 108.4(3) . . ?
C4 N1 Sn1 126.0(2) . . ?
C1 N1 Sn1 125.5(2) . . ?
C6 N2 C9 108.4(3) . . ?
C6 N2 Sn1 125.9(2) . . ?
C9 N2 Sn1 125.4(2) . . ?
O2 N3 O3 125.0(5) . . ?
O2 N3 C24 118.1(4) . . ?
O3 N3 C24 116.9(4) . . ?
O7 N5 O6 124.7(5) . . ?
O7 N5 C28 118.6(4) . . ?
O6 N5 C28 116.6(5) . . ?
C23 O1 Sn1 130.6(2) . . ?
O4A N4A O5A 126(3) . . ?
O4A N4A C26 108(2) . . ?
O5A N4A C26 126(2) . . ?
O5B N4B O4B 123(2) . . ?
O5B N4B C26 112(2) . . ?
O4B N4B C26 125.0(18) . . ?
N2 Sn1 N2 179.999(1) 5_576 . ?
N2 Sn1 N1 89.87(10) 5_576 5_576 ?
N2 Sn1 N1 90.13(10) . 5_576 ?
N2 Sn1 N1 90.12(10) 5_576 . ?
N2 Sn1 N1 89.88(10) . . ?
N1 Sn1 N1 180.00(13) 5_576 . ?
N2 Sn1 O1 91.28(9) 5_576 5_576 ?
N2 Sn1 O1 88.73(9) . 5_576 ?
N1 Sn1 O1 91.81(9) 5_576 5_576 ?
N1 Sn1 O1 88.18(9) . 5_576 ?
N2 Sn1 O1 88.72(9) 5_576 . ?
N2 Sn1 O1 91.28(9) . . ?
N1 Sn1 O1 88.19(9) 5_576 . ?
N1 Sn1 O1 91.81(9) . . ?
O1 Sn1 O1 180.0 5_576 . ?
Cl1 C29 Cl2 115.1(4) . 2_556 ?
Cl1 C29 Cl2 115.1(4) . . ?
Cl2 C29 Cl2 129.8(8) 2_556 . ?
Cl1 C29 Cl3 119.1(3) . 2_556 ?
Cl2 C29 Cl3 112.4(4) 2_556 2_556 ?
Cl2 C29 Cl3 37.4(3) . 2_556 ?
Cl1 C29 Cl3 119.1(3) . . ?
Cl2 C29 Cl3 37.4(3) 2_556 . ?
Cl2 C29 Cl3 112.4(4) . . ?
Cl3 C29 Cl3 121.8(5) 2_556 . ?
Cl1 C29 H29 103.1(6) . . ?
Cl2 C29 H29 65.8(6) 2_556 . ?
Cl2 C29 H29 102.6(6) . . ?
Cl3 C29 H29 65.3(6) 2_556 . ?
Cl3 C29 H29 101.4(6) . . ?
Cl3 Cl2 C29 72.2(4) 2_556 . ?
Cl2 Cl3 C29 70.4(3) 2_556 . ?

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
N1 C1 C2 C3 -1.3(4) . . . . ?
C10 C1 C2 C3 175.9(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 N1 -0.5(4) . . . . ?
C2 C3 C4 C5 -178.6(3) . . . . ?
N1 C4 C5 C6 3.3(5) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
N1 C4 C5 C11 -175.4(3) . . . . ?
C3 C4 C5 C11 2.5(5) . . . . ?
C4 C5 C6 N2 -5.0(6) . . . . ?
C11 C5 C6 N2 173.7(3) . . . . ?
C4 C5 C6 C7 171.2(3) . . . . ?
C11 C5 C6 C7 -10.2(5) . . . . ?
N2 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 -177.4(4) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7 C8 C9 N2 1.2(4) . . . . ?
C7 C8 C9 C10 -179.1(4) . . . 5_576 ?
N1 C1 C10 C9 -2.8(6) . . . 5_576 ?
C2 C1 C10 C9 -179.4(4) . . . 5_576 ?
N1 C1 C10 C17 175.7(3) . . . . ?
C2 C1 C10 C17 -0.9(5) . . . . ?
C4 C5 C11 C12 -62.9(4) . . . . ?
C6 C5 C11 C12 118.3(4) . . . . ?
C4 C5 C11 C16 116.7(4) . . . . ?
C6 C5 C11 C16 -62.1(4) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C5 C11 C12 C13 179.4(3) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C12 C11 C16 C15 0.3(6) . . . . ?
C5 C11 C16 C15 -179.3(4) . . . . ?
C14 C15 C16 C11 0.2(7) . . . . ?
C9 C10 C17 C18 -68.6(5) 5_576 . . . ?
C1 C10 C17 C18 112.8(4) . . . . ?
C9 C10 C17 C22 110.9(4) 5_576 . . . ?
C1 C10 C17 C22 -67.7(5) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C10 C17 C18 C19 179.9(4) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C17 -0.5(7) . . . . ?
C18 C17 C22 C21 0.0(6) . . . . ?
C10 C17 C22 C21 -179.5(4) . . . . ?
O1 C23 C24 C25 175.3(4) . . . . ?
C28 C23 C24 C25 -4.3(5) . . . . ?
O1 C23 C24 N3 -7.9(5) . . . . ?
C28 C23 C24 N3 172.5(3) . . . . ?
C23 C24 C25 C26 3.0(7) . . . . ?
N3 C24 C25 C26 -174.0(4) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C24 C25 C26 N4B 168.8(14) . . . . ?
C24 C25 C26 N4A -172.6(15) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
N4B C26 C27 C28 -167.5(16) . . . . ?
N4A C26 C27 C28 173.2(12) . . . . ?
C26 C27 C28 C23 -1.2(6) . . . . ?
C26 C27 C28 N5 175.5(4) . . . . ?
O1 C23 C28 C27 -176.1(4) . . . . ?
C24 C23 C28 C27 3.5(5) . . . . ?
O1 C23 C28 N5 7.3(5) . . . . ?
C24 C23 C28 N5 -173.2(3) . . . . ?
C5 C4 N1 C1 177.8(3) . . . . ?
C3 C4 N1 C1 -0.4(4) . . . . ?
C5 C4 N1 Sn1 -0.4(5) . . . . ?
C3 C4 N1 Sn1 -178.6(2) . . . . ?
C10 C1 N1 C4 -176.2(3) . . . . ?
C2 C1 N1 C4 1.0(4) . . . . ?
C10 C1 N1 Sn1 2.1(5) . . . . ?
C2 C1 N1 Sn1 179.3(2) . . . . ?
C5 C6 N2 C9 178.1(3) . . . . ?
C7 C6 N2 C9 1.4(4) . . . . ?
C5 C6 N2 Sn1 3.6(5) . . . . ?
C7 C6 N2 Sn1 -173.1(2) . . . . ?
C10 C9 N2 C6 178.7(3) 5_576 . . . ?
C8 C9 N2 C6 -1.5(4) . . . . ?
C10 C9 N2 Sn1 -6.8(5) 5_576 . . . ?
C8 C9 N2 Sn1 173.0(2) . . . . ?
C25 C24 N3 O2 144.6(4) . . . . ?
C23 C24 N3 O2 -32.5(5) . . . . ?
C25 C24 N3 O3 -33.8(5) . . . . ?
C23 C24 N3 O3 149.1(4) . . . . ?
C27 C28 N5 O7 -144.1(4) . . . . ?
C23 C28 N5 O7 32.7(5) . . . . ?
C27 C28 N5 O6 33.5(5) . . . . ?
C23 C28 N5 O6 -149.7(4) . . . . ?
C28 C23 O1 Sn1 92.6(4) . . . . ?
C24 C23 O1 Sn1 -86.9(4) . . . . ?
C25 C26 N4A O4A -20(3) . . . . ?
C27 C26 N4A O4A 167.3(18) . . . . ?
N4B C26 N4A O4A 25(4) . . . . ?
C25 C26 N4A O5A 161(2) . . . . ?
C27 C26 N4A O5A -12(3) . . . . ?
N4B C26 N4A O5A -154(7) . . . . ?
C25 C26 N4B O5B -176.8(19) . . . . ?
C27 C26 N4B O5B -9(3) . . . . ?
N4A C26 N4B O5B 39(4) . . . . ?
C25 C26 N4B O4B 2(3) . . . . ?
C27 C26 N4B O4B 170.4(17) . . . . ?
N4A C26 N4B O4B -143(7) . . . . ?
C6 N2 Sn1 N2 70.9(5) . . . 5_576 ?
C9 N2 Sn1 N2 -102.6(6) . . . 5_576 ?
C6 N2 Sn1 N1 179.1(3) . . . 5_576 ?
C9 N2 Sn1 N1 5.5(3) . . . 5_576 ?
C6 N2 Sn1 N1 -0.9(3) . . . . ?
C9 N2 Sn1 N1 -174.5(3) . . . . ?
C6 N2 Sn1 O1 -89.1(3) . . . 5_576 ?
C9 N2 Sn1 O1 97.4(3) . . . 5_576 ?
C6 N2 Sn1 O1 90.9(3) . . . . ?
C9 N2 Sn1 O1 -82.7(3) . . . . ?
C4 N1 Sn1 N2 179.4(2) . . . 5_576 ?
C1 N1 Sn1 N2 1.5(2) . . . 5_576 ?
C4 N1 Sn1 N2 -0.6(2) . . . . ?
C1 N1 Sn1 N2 -178.5(2) . . . . ?
C4 N1 Sn1 N1 171.8(5) . . . 5_576 ?
C1 N1 Sn1 N1 -6.1(8) . . . 5_576 ?
C4 N1 Sn1 O1 88.2(2) . . . 5_576 ?
C1 N1 Sn1 O1 -89.8(2) . . . 5_576 ?
C4 N1 Sn1 O1 -91.8(2) . . . . ?
C1 N1 Sn1 O1 90.2(2) . . . . ?
C23 O1 Sn1 N2 -155.2(3) . . . 5_576 ?
C23 O1 Sn1 N2 24.8(3) . . . . ?
C23 O1 Sn1 N1 -65.3(3) . . . 5_576 ?
C23 O1 Sn1 N1 114.7(3) . . . . ?
C23 O1 Sn1 O1 164(3) . . . 5_576 ?
Cl1 C29 Cl2 Cl3 -105.7(6) . . . 2_556 ?
Cl2 C29 Cl2 Cl3 74.3(6) 2_556 . . 2_556 ?
Cl3 C29 Cl2 Cl3 113.5(6) . . . 2_556 ?
Cl1 C29 Cl3 Cl2 94.1(6) . . . 2_556 ?
Cl2 C29 Cl3 Cl2 -126.8(9) . . . 2_556 ?
Cl3 C29 Cl3 Cl2 -85.9(6) 2_556 . . 2_556 ?

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
C27 H27 Cl2 0.93 2.96 3.850(9) 160.0 1_565

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.93
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 980779'
_audit_update_record             
;
2014-01-09 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H48 N6 O14'
_chemical_formula_weight         1125.08

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   32.538(2)
_cell_length_b                   7.1831(4)
_cell_length_c                   23.8130(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.118(5)
_cell_angle_gamma                90.00
_cell_volume                     5495.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4822
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_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 axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15984
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4822
_reflns_number_gt                3332
_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_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)+(0.0952P)²+4.2585P] 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       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4822
_refine_ls_number_parameters     396
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_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
C18 C 0.42645(15) -0.4534(5) 0.34123(15) 0.0888(13) Uani 1 1 d . . .
H18A H 0.4296 -0.3886 0.3769 0.133 Uiso 1 1 calc R . .
H18B H 0.4450 -0.5582 0.3444 0.133 Uiso 1 1 calc R . .
H18C H 0.3983 -0.4959 0.3314 0.133 Uiso 1 1 calc R . .
C17 C 0.43349(10) -0.3939(4) 0.24546(13) 0.0497(7) Uani 1 1 d D . .
C14 C 0.44469(8) -0.2546(3) 0.20462(11) 0.0380(6) Uani 1 1 d . A .
C15 C 0.44752(9) -0.0677(4) 0.21787(11) 0.0442(7) Uani 1 1 d . . .
H15 H 0.4428 -0.0268 0.2534 0.053 Uiso 1 1 calc R A .
C16 C 0.45731(9) 0.0581(3) 0.17853(12) 0.0454(7) Uani 1 1 d . A .
H16 H 0.4591 0.1839 0.1878 0.055 Uiso 1 1 calc R . .
C11 C 0.46459(7) 0.0015(3) 0.12559(10) 0.0318(5) Uani 1 1 d . . .
C12 C 0.46166(8) -0.1865(3) 0.11243(11) 0.0405(6) Uani 1 1 d . A .
H12 H 0.4667 -0.2278 0.0771 0.049 Uiso 1 1 calc R . .
C13 C 0.45127(9) -0.3124(4) 0.15148(12) 0.0450(7) Uani 1 1 d . . .
H13 H 0.4487 -0.4379 0.1419 0.054 Uiso 1 1 calc R A .
C5 C 0.47528(7) 0.1428(3) 0.08389(10) 0.0308(5) Uani 1 1 d . A .
C4 C 0.44281(7) 0.2587(3) 0.05887(10) 0.0322(5) Uani 1 1 d . . .
C3 C 0.40041(7) 0.2426(4) 0.06763(12) 0.0410(6) Uani 1 1 d . A .
H3 H 0.3899 0.1545 0.0902 0.049 Uiso 1 1 calc R . .
C2 C 0.37866(8) 0.3776(4) 0.03740(12) 0.0419(7) Uani 1 1 d . . .
H2 H 0.3503 0.4001 0.0352 0.050 Uiso 1 1 calc R A .
C1 C 0.40717(7) 0.4813(3) 0.00900(10) 0.0332(6) Uani 1 1 d . . .
C6 C 0.51663(7) 0.1544(3) 0.07584(10) 0.0317(6) Uani 1 1 d . . .
C7 C 0.54981(8) 0.0406(3) 0.10403(11) 0.0398(6) Uani 1 1 d . A .
H7 H 0.5473 -0.0570 0.1289 0.048 Uiso 1 1 calc R . .
C8 C 0.58521(8) 0.1007(4) 0.08796(11) 0.0405(6) Uani 1 1 d . . .
H8 H 0.6117 0.0524 0.0998 0.049 Uiso 1 1 calc R A .
C9 C 0.57490(7) 0.2526(3) 0.04936(10) 0.0322(5) Uani 1 1 d . A .
C10 C 0.60316(7) 0.3615(3) 0.02506(10) 0.0333(6) Uani 1 1 d . . .
C19 C 0.64809(7) 0.3112(3) 0.03841(11) 0.0366(6) Uani 1 1 d . A .
C20 C 0.66264(8) 0.1381(4) 0.02472(12) 0.0429(7) Uani 1 1 d . . .
H20 H 0.6442 0.0510 0.0061 0.052 Uiso 1 1 calc R A .
C21 C 0.70427(8) 0.0940(4) 0.03846(12) 0.0473(7) Uani 1 1 d . A .
H21 H 0.7136 -0.0228 0.0293 0.057 Uiso 1 1 calc R . .
C22 C 0.73215(8) 0.2212(4) 0.06564(12) 0.0465(7) Uani 1 1 d . . .
C23 C 0.71801(8) 0.3948(4) 0.07932(13) 0.0534(8) Uani 1 1 d . A .
H23 H 0.7366 0.4816 0.0978 0.064 Uiso 1 1 calc R . .
C24 C 0.67650(8) 0.4386(4) 0.06555(12) 0.0482(7) Uani 1 1 d . . .
H24 H 0.6673 0.5558 0.0746 0.058 Uiso 1 1 calc R A .
C25 C 0.77658(9) 0.1672(5) 0.08119(14) 0.0556(8) Uani 1 1 d . A .
C26 C 0.84255(9) 0.2601(6) 0.12920(18) 0.0859(12) Uani 1 1 d . A .
H26A H 0.8557 0.3655 0.1493 0.129 Uiso 1 1 calc R . .
H26B H 0.8559 0.2338 0.0969 0.129 Uiso 1 1 calc R . .
H26C H 0.8450 0.1539 0.1540 0.129 Uiso 1 1 calc R . .
C27 C 0.25930(18) 0.2539(6) -0.2143(2) 0.0932(14) Uani 1 1 d . . .
C28 C 0.24567(19) 0.2886(6) -0.2702(2) 0.1016(15) Uani 1 1 d . . .
H28 H 0.2645 0.3079 -0.2952 0.122 Uiso 1 1 calc R . .
C29 C 0.20329(18) 0.2947(6) -0.2895(2) 0.0968(14) Uani 1 1 d . . .
H29 H 0.1932 0.3170 -0.3276 0.116 Uiso 1 1 calc R . .
C30 C 0.17668(17) 0.2675(6) -0.2517(2) 0.0936(14) Uani 1 1 d . . .
C31 C 0.1896(2) 0.2332(6) -0.1956(2) 0.1044(16) Uani 1 1 d . . .
H31 H 0.1706 0.2158 -0.1707 0.125 Uiso 1 1 calc R . .
C32 C 0.2318(2) 0.2249(6) -0.1770(2) 0.1120(19) Uani 1 1 d . . .
H32 H 0.2418 0.1995 -0.1389 0.134 Uiso 1 1 calc R . .
N3 N 0.3049(2) 0.2455(6) -0.1964(3) 0.1244(17) Uani 1 1 d . . .
O1 O 0.43630(7) -0.3289(3) 0.29743(9) 0.0631(6) Uani 1 1 d . A .
O3 O 0.79918(6) 0.3008(4) 0.11028(11) 0.0759(7) Uani 1 1 d . . .
O4 O 0.79049(7) 0.0197(4) 0.07013(11) 0.0748(7) Uani 1 1 d . . .
O5 O 0.32855(16) 0.2800(8) -0.2298(3) 0.175(2) Uani 1 1 d . . .
O6 O 0.31657(17) 0.1981(6) -0.1460(2) 0.1605(18) Uani 1 1 d . . .
O7 O 0.13529(13) 0.2810(5) -0.27295(16) 0.1257(12) Uani 1 1 d . . .
H7A H 0.1216 0.2614 -0.2475 0.189 Uiso 1 1 calc R . .
O2 O 0.41997(17) -0.5487(4) 0.23112(15) 0.0680(14) Uani 0.868(12) 1 d PDU A 1
O2' O 0.4486(11) -0.553(2) 0.2454(10) 0.070(8) Uani 0.132(12) 1 d PDU A 2
N1 N 0.44598(6) 0.4051(3) 0.02312(8) 0.0313(5) Uani 1 1 d D A .
N2 N 0.53283(6) 0.2806(3) 0.04224(8) 0.0306(5) Uani 1 1 d D A .
H1 H 0.4670(11) 0.432(7) 0.007(2) 0.037 Uiso 0.50 1 d PD . .
H1' H 0.5200(14) 0.370(5) 0.0232(19) 0.037 Uiso 0.50 1 d PD . .


_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
C18 O1 1.448(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 O2 1.224(4) . ?
C17 O2' 1.245(10) . ?
C17 O1 1.312(4) . ?
C17 C14 1.481(4) . ?
C14 C15 1.379(4) . ?
C14 C13 1.380(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C11 1.380(4) . ?
C16 H16 0.9300 . ?
C11 C12 1.386(3) . ?
C11 C5 1.499(3) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C5 C6 1.391(3) . ?
C5 C4 1.402(3) . ?
C4 N1 1.367(3) . ?
C4 C3 1.432(3) . ?
C3 C2 1.341(4) . ?
C3 H3 0.9300 . ?
C2 C1 1.439(3) . ?
C2 H2 0.9300 . ?
C1 N1 1.368(3) . ?
C1 C10 1.400(3) 5_665 ?
C6 N2 1.369(3) . ?
C6 C7 1.434(3) . ?
C7 C8 1.341(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.432(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.367(3) . ?
C9 C10 1.400(3) . ?
C10 C1 1.400(3) 5_665 ?
C10 C19 1.491(3) . ?
C19 C24 1.386(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.379(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C22 C25 1.486(4) . ?
C23 C24 1.375(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O4 1.198(4) . ?
C25 O3 1.334(4) . ?
C26 O3 1.442(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.359(6) . ?
C27 C32 1.373(7) . ?
C27 N3 1.477(7) . ?
C28 C29 1.383(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.358(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(7) . ?
C30 O7 1.365(6) . ?
C31 C32 1.378(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N3 O5 1.218(6) . ?
N3 O6 1.248(6) . ?
O7 H7A 0.8200 . ?
N1 H1 0.85(2) . ?
N2 H1' 0.85(2) . ?

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
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C17 O2' 44.7(15) . . ?
O2 C17 O1 123.7(3) . . ?
O2' C17 O1 111.1(11) . . ?
O2 C17 C14 123.1(3) . . ?
O2' C17 C14 118.8(11) . . ?
O1 C17 C14 113.0(2) . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 C17 121.5(2) . . ?
C13 C14 C17 119.2(2) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C16 C11 C12 118.5(2) . . ?
C16 C11 C5 119.8(2) . . ?
C12 C11 C5 121.7(2) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C6 C5 C4 125.9(2) . . ?
C6 C5 C11 117.6(2) . . ?
C4 C5 C11 116.5(2) . . ?
N1 C4 C5 126.5(2) . . ?
N1 C4 C3 108.8(2) . . ?
C5 C4 C3 124.6(2) . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
N1 C1 C10 126.3(2) . 5_665 ?
N1 C1 C2 108.4(2) . . ?
C10 C1 C2 125.2(2) 5_665 . ?
N2 C6 C5 126.2(2) . . ?
N2 C6 C7 108.7(2) . . ?
C5 C6 C7 125.1(2) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.7(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 125.2(2) . . ?
N2 C9 C8 108.6(2) . . ?
C10 C9 C8 126.1(2) . . ?
C9 C10 C1 125.2(2) . 5_665 ?
C9 C10 C19 117.6(2) . . ?
C1 C10 C19 117.1(2) 5_665 . ?
C24 C19 C20 118.3(2) . . ?
C24 C19 C10 119.9(2) . . ?
C20 C19 C10 121.8(2) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.3(2) . . ?
C21 C22 C25 119.2(3) . . ?
C23 C22 C25 121.5(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
O4 C25 O3 123.6(3) . . ?
O4 C25 C22 124.2(3) . . ?
O3 C25 C22 112.1(3) . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.2(6) . . ?
C28 C27 N3 116.6(5) . . ?
C32 C27 N3 122.2(5) . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 118.9(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 123.2(5) . . ?
C31 C30 O7 120.7(5) . . ?
C29 C30 O7 116.0(5) . . ?
C30 C31 C32 117.5(5) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C27 C32 C31 120.2(5) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O5 N3 O6 123.8(7) . . ?
O5 N3 C27 120.8(5) . . ?
O6 N3 C27 115.4(6) . . ?
C17 O1 C18 118.0(2) . . ?
C25 O3 C26 116.6(3) . . ?
C30 O7 H7A 109.5 . . ?
C4 N1 C1 107.63(19) . . ?
C4 N1 H1 126(3) . . ?
C1 N1 H1 125(3) . . ?
C9 N2 C6 107.51(18) . . ?
C9 N2 H1' 125(3) . . ?
C6 N2 H1' 127(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
O2 C17 C14 C15 159.9(4) . . . . ?
O2' C17 C14 C15 -147.7(19) . . . . ?
O1 C17 C14 C15 -14.8(4) . . . . ?
O2 C17 C14 C13 -18.2(5) . . . . ?
O2' C17 C14 C13 34.2(19) . . . . ?
O1 C17 C14 C13 167.1(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C17 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C15 C16 C11 C12 0.3(4) . . . . ?
C15 C16 C11 C5 -179.9(2) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
C5 C11 C12 C13 -179.2(2) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
C15 C14 C13 C12 1.7(4) . . . . ?
C17 C14 C13 C12 179.9(3) . . . . ?
C16 C11 C5 C6 104.2(3) . . . . ?
C12 C11 C5 C6 -76.0(3) . . . . ?
C16 C11 C5 C4 -72.4(3) . . . . ?
C12 C11 C5 C4 107.4(3) . . . . ?
C6 C5 C4 N1 -1.3(4) . . . . ?
C11 C5 C4 N1 175.0(2) . . . . ?
C6 C5 C4 C3 179.5(2) . . . . ?
C11 C5 C4 C3 -4.2(4) . . . . ?
N1 C4 C3 C2 0.1(3) . . . . ?
C5 C4 C3 C2 179.4(2) . . . . ?
C4 C3 C2 C1 0.0(3) . . . . ?
C3 C2 C1 N1 -0.1(3) . . . . ?
C3 C2 C1 C10 -177.4(2) . . . 5_665 ?
C4 C5 C6 N2 0.1(4) . . . . ?
C11 C5 C6 N2 -176.1(2) . . . . ?
C4 C5 C6 C7 176.7(2) . . . . ?
C11 C5 C6 C7 0.5(4) . . . . ?
N2 C6 C7 C8 0.9(3) . . . . ?
C5 C6 C7 C8 -176.2(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 N2 -0.6(3) . . . . ?
C7 C8 C9 C10 176.3(2) . . . . ?
N2 C9 C10 C1 1.8(4) . . . 5_665 ?
C8 C9 C10 C1 -174.6(2) . . . 5_665 ?
N2 C9 C10 C19 179.1(2) . . . . ?
C8 C9 C10 C19 2.7(4) . . . . ?
C9 C10 C19 C24 -119.5(3) . . . . ?
C1 C10 C19 C24 58.0(3) 5_665 . . . ?
C9 C10 C19 C20 60.1(3) . . . . ?
C1 C10 C19 C20 -122.5(3) 5_665 . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
C10 C19 C20 C21 -178.9(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C20 C21 C22 C25 178.4(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C25 C22 C23 C24 -178.4(3) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C10 C19 C24 C23 178.8(3) . . . . ?
C21 C22 C25 O4 2.3(5) . . . . ?
C23 C22 C25 O4 -179.5(3) . . . . ?
C21 C22 C25 O3 -176.2(3) . . . . ?
C23 C22 C25 O3 2.0(4) . . . . ?
C32 C27 C28 C29 0.1(7) . . . . ?
N3 C27 C28 C29 178.9(4) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C28 C29 C30 O7 178.0(4) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
O7 C30 C31 C32 -178.8(4) . . . . ?
C28 C27 C32 C31 -1.0(7) . . . . ?
N3 C27 C32 C31 -179.7(4) . . . . ?
C30 C31 C32 C27 1.1(7) . . . . ?
C28 C27 N3 O5 4.5(7) . . . . ?
C32 C27 N3 O5 -176.7(5) . . . . ?
C28 C27 N3 O6 -174.2(4) . . . . ?
C32 C27 N3 O6 4.6(6) . . . . ?
O2 C17 O1 C18 5.9(6) . . . . ?
O2' C17 O1 C18 -42.9(18) . . . . ?
C14 C17 O1 C18 -179.4(3) . . . . ?
O4 C25 O3 C26 -0.5(5) . . . . ?
C22 C25 O3 C26 177.9(3) . . . . ?
C5 C4 N1 C1 -179.4(2) . . . . ?
C3 C4 N1 C1 -0.1(3) . . . . ?
C10 C1 N1 C4 177.4(2) 5_665 . . . ?
C2 C1 N1 C4 0.1(3) . . . . ?
C10 C9 N2 C6 -175.7(2) . . . . ?
C8 C9 N2 C6 1.2(3) . . . . ?
C5 C6 N2 C9 175.8(2) . . . . ?
C7 C6 N2 C9 -1.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_NEW
_database_code_depnum_ccdc_archive 'CCDC 1058017'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-10-26 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            'C56 H34 N8 O10 Sn'
_chemical_formula_weight         1097.60

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.8117(3)
_cell_length_b                   11.0391(8)
_cell_length_c                   11.7580(5)
_cell_angle_alpha                102.915(2)
_cell_angle_beta                 111.599(2)
_cell_angle_gamma                105.250(2)
_cell_volume                     1175.85(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6894
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.3

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11808
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.916
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4102
_reflns_number_gt                3948
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0505P)²+0.1870P] 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         4102
_refine_ls_number_parameters     378
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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
C1 C 1.3268(2) 0.1397(2) 1.0926(2) 0.0302(5) Uani 1 1 d . . . . .
C2 C 1.4253(3) 0.2454(3) 1.0809(3) 0.0373(6) Uani 1 1 d . . . . .
H2 H 1.5247 0.2710 1.1188 0.045 Uiso 1 1 calc R U . . .
C3 C 1.3498(3) 0.3017(3) 1.0057(3) 0.0366(6) Uani 1 1 d . . . . .
H3 H 1.3875 0.3719 0.9815 0.044 Uiso 1 1 calc R U . . .
C4 C 1.2004(2) 0.2336(2) 0.9695(2) 0.0299(5) Uani 1 1 d . . . . .
C5 C 1.0872(3) 0.2650(2) 0.8959(2) 0.0305(5) Uani 1 1 d . . . . .
C6 C 0.9415(3) 0.2008(2) 0.8621(2) 0.0304(5) Uani 1 1 d . . . . .
C7 C 0.8253(3) 0.2319(3) 0.7847(3) 0.0381(6) Uani 1 1 d . . . . .
H7 H 0.8335 0.3017 0.7524 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7019(3) 0.1420(3) 0.7670(3) 0.0388(6) Uani 1 1 d . . . . .
H8 H 0.6098 0.1379 0.7188 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7366(2) 0.0536(2) 0.8350(2) 0.0314(5) Uani 1 1 d . . . . .
C10 C 0.6391(2) -0.0542(2) 0.8405(2) 0.0302(5) Uani 1 1 d . . . . .
C11 C 1.1228(3) 0.3813(3) 0.8513(3) 0.0355(6) Uani 1 1 d . . . . .
C12 C 1.1645(4) 0.5095(3) 0.9335(4) 0.0660(10) Uani 1 1 d . . . . .
H12 H 1.1770 0.5254 1.0188 0.079 Uiso 1 1 calc R U . . .
C13 C 1.1881(5) 0.6153(4) 0.8892(5) 0.0810(12) Uani 1 1 d . . . . .
H13 H 1.2145 0.7019 0.9451 0.097 Uiso 1 1 calc R U . . .
C14 C 1.1738(4) 0.5958(4) 0.7676(4) 0.0679(10) Uani 1 1 d . . . . .
H14 H 1.1898 0.6681 0.7394 0.081 Uiso 1 1 calc R U . . .
C15 C 1.1357(4) 0.4688(4) 0.6854(4) 0.0738(11) Uani 1 1 d . . . . .
H15 H 1.1260 0.4546 0.6010 0.089 Uiso 1 1 calc R U . . .
C16 C 1.1112(4) 0.3604(3) 0.7277(3) 0.0574(8) Uani 1 1 d . . . . .
H16 H 1.0871 0.2742 0.6723 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4825(2) -0.0810(2) 0.7655(2) 0.0316(5) Uani 1 1 d . . . . .
C18 C 0.4175(3) -0.0106(3) 0.8179(3) 0.0515(7) Uani 1 1 d . . . . .
H18 H 0.4713 0.0553 0.9011 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2730(3) -0.0359(3) 0.7489(3) 0.0579(8) Uani 1 1 d . . . . .
H19 H 0.2299 0.0114 0.7867 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1941(3) -0.1294(3) 0.6265(3) 0.0496(7) Uani 1 1 d . . . . .
H20 H 0.0972 -0.1458 0.5799 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2573(3) -0.1993(4) 0.5718(3) 0.0572(8) Uani 1 1 d . . . . .
H21 H 0.2035 -0.2626 0.4873 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4012(3) -0.1765(3) 0.6413(3) 0.0496(7) Uani 1 1 d . . . . .
H22 H 0.4431 -0.2259 0.6039 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8785(3) -0.1829(3) 0.7112(3) 0.0392(6) Uani 1 1 d . . . . .
C24 C 0.8484(3) -0.1061(3) 0.6307(3) 0.0511(7) Uani 1 1 d . . . . .
H24 H 0.9034 -0.0143 0.6657 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7430(4) -0.1594(3) 0.5043(3) 0.0590(8) Uani 1 1 d . . . . .
H25 H 0.7261 -0.1049 0.4552 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6623(4) -0.2949(3) 0.4512(3) 0.0579(8) Uani 1 1 d . U . . .
C27 C 0.6861(3) -0.3770(3) 0.5204(3) 0.0543(8) Uani 1 1 d . . . . .
H27 H 0.6314 -0.4689 0.4824 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7934(3) -0.3211(3) 0.6488(3) 0.0431(6) Uani 1 1 d . U . . .
N1 N 1.19026(19) 0.13475(19) 1.02245(19) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.8840(2) 0.09322(19) 0.89279(19) 0.0284(4) Uani 1 1 d . . . . .
O2 O 0.98173(18) -0.13073(18) 0.82675(18) 0.0393(4) Uani 1 1 d . . . . .
N3 N 0.5499(4) -0.3565(4) 0.3155(3) 0.0912(11) Uani 1 1 d D U . . .
N4 N 0.8175(3) -0.4162(3) 0.7160(3) 0.0614(7) Uani 1 1 d D U . . .
O3 O 0.5416(12) -0.2882(7) 0.2454(6) 0.1128(17) Uani 0.894(13) 1 d D U P A 1
O4 O 0.4711(7) -0.4753(4) 0.2773(5) 0.124(2) Uani 0.894(13) 1 d D U P A 1
O5 O 0.7799(9) -0.5321(3) 0.6468(4) 0.103(2) Uani 0.930(16) 1 d D U P B 1
O6 O 0.8734(8) -0.3788(6) 0.8336(3) 0.0775(12) Uani 0.930(16) 1 d D U P B 1
O3' O 0.529(10) -0.267(4) 0.272(4) 0.098(10) Uani 0.106(13) 1 d D U P A 2
O4' O 0.553(5) -0.457(3) 0.247(2) 0.093(9) Uani 0.106(13) 1 d D U P A 2
O5' O 0.715(5) -0.519(5) 0.680(6) 0.084(12) Uani 0.070(16) 1 d D U P B 2
O6' O 0.900(9) -0.353(7) 0.831(2) 0.074(11) Uani 0.070(16) 1 d D U P B 2
Sn1 Sn 1.0000 0.0000 1.0000 0.02617(10) Uani 1 2 d S . P . .


_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 N1 1.380(3) . ?
C1 C10 1.396(3) 2_757 ?
C1 C2 1.428(3) . ?
C2 C3 1.348(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.438(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.372(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.403(3) . ?
C5 C11 1.504(3) . ?
C6 N2 1.376(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.347(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.432(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.377(3) . ?
C9 C10 1.398(3) . ?
C10 C1 1.396(3) 2_757 ?
C10 C17 1.501(3) . ?
C11 C12 1.368(4) . ?
C11 C16 1.372(4) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.341(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.367(4) . ?
C17 C22 1.377(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O2 1.272(3) . ?
C23 C28 1.407(4) . ?
C23 C24 1.413(4) . ?
C24 C25 1.365(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(5) . ?
C26 N3 1.462(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 N4 1.469(4) . ?
N1 Sn1 2.0806(18) . ?
N2 Sn1 2.0772(18) . ?
O2 Sn1 2.1240(18) . ?
N3 O4 1.231(5) . ?
N3 O3 1.230(5) . ?
N3 O4' 1.239(8) . ?
N3 O3' 1.243(9) . ?
N4 O6 1.202(3) . ?
N4 O6' 1.213(9) . ?
N4 O5' 1.215(9) . ?
N4 O5 1.217(3) . ?
Sn1 N2 2.0772(18) 2_757 ?
Sn1 N1 2.0807(18) 2_757 ?
Sn1 O2 2.1240(18) 2_757 ?

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
N1 C1 C10 125.8(2) . 2_757 ?
N1 C1 C2 107.5(2) . . ?
C10 C1 C2 126.6(2) 2_757 . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.5(2) . . ?
N1 C4 C3 107.7(2) . . ?
C5 C4 C3 125.7(2) . . ?
C4 C5 C6 126.2(2) . . ?
C4 C5 C11 117.9(2) . . ?
C6 C5 C11 115.8(2) . . ?
N2 C6 C5 126.1(2) . . ?
N2 C6 C7 107.8(2) . . ?
C5 C6 C7 126.0(2) . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C10 126.2(2) . . ?
N2 C9 C8 107.3(2) . . ?
C10 C9 C8 126.5(2) . . ?
C1 C10 C9 126.4(2) 2_757 . ?
C1 C10 C17 117.1(2) 2_757 . ?
C9 C10 C17 116.5(2) . . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 C5 120.0(3) . . ?
C16 C11 C5 120.8(3) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C22 118.5(2) . . ?
C18 C17 C10 121.0(2) . . ?
C22 C17 C10 120.5(2) . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.2(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O2 C23 C28 123.8(2) . . ?
O2 C23 C24 121.7(3) . . ?
C28 C23 C24 114.3(3) . . ?
C25 C24 C23 123.5(3) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 N3 117.7(3) . . ?
C25 C26 N3 120.5(3) . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C23 122.9(3) . . ?
C27 C28 N4 115.9(3) . . ?
C23 C28 N4 121.2(3) . . ?
C4 N1 C1 108.67(19) . . ?
C4 N1 Sn1 125.42(15) . . ?
C1 N1 Sn1 125.91(16) . . ?
C6 N2 C9 108.64(19) . . ?
C6 N2 Sn1 125.52(15) . . ?
C9 N2 Sn1 125.76(16) . . ?
C23 O2 Sn1 129.80(16) . . ?
O4 N3 O3 123.9(5) . . ?
O4' N3 O3' 120.6(14) . . ?
O4 N3 C26 117.6(4) . . ?
O3 N3 C26 118.5(5) . . ?
O4' N3 C26 115.9(14) . . ?
O3' N3 C26 109(3) . . ?
O6' N4 O5' 122.2(16) . . ?
O6 N4 O5 122.8(4) . . ?
O6 N4 C28 120.5(4) . . ?
O6' N4 C28 109(4) . . ?
O5' N4 C28 117(2) . . ?
O5 N4 C28 116.6(3) . . ?
N2 Sn1 N2 180.0 . 2_757 ?
N2 Sn1 N1 90.16(8) . . ?
N2 Sn1 N1 89.84(8) 2_757 . ?
N2 Sn1 N1 89.84(8) . 2_757 ?
N2 Sn1 N1 90.16(8) 2_757 2_757 ?
N1 Sn1 N1 180.0 . 2_757 ?
N2 Sn1 O2 90.80(7) . . ?
N2 Sn1 O2 89.20(7) 2_757 . ?
N1 Sn1 O2 88.81(7) . . ?
N1 Sn1 O2 91.19(7) 2_757 . ?
N2 Sn1 O2 89.20(7) . 2_757 ?
N2 Sn1 O2 90.80(7) 2_757 2_757 ?
N1 Sn1 O2 91.19(7) . 2_757 ?
N1 Sn1 O2 88.81(7) 2_757 2_757 ?
O2 Sn1 O2 180.0 . 2_757 ?

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
N1 C1 C2 C3 -0.2(3) . . . . ?
C10 C1 C2 C3 178.3(2) 2_757 . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 N1 -1.4(3) . . . . ?
C2 C3 C4 C5 177.4(2) . . . . ?
N1 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 -178.8(2) . . . . ?
N1 C4 C5 C11 177.6(2) . . . . ?
C3 C4 C5 C11 -0.9(4) . . . . ?
C4 C5 C6 N2 -1.7(4) . . . . ?
C11 C5 C6 N2 -179.6(2) . . . . ?
C4 C5 C6 C7 -178.9(2) . . . . ?
C11 C5 C6 C7 3.2(4) . . . . ?
N2 C6 C7 C8 -1.8(3) . . . . ?
C5 C6 C7 C8 175.8(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C7 C8 C9 N2 -0.4(3) . . . . ?
C7 C8 C9 C10 -179.6(3) . . . . ?
N2 C9 C10 C1 1.3(4) . . . 2_757 ?
C8 C9 C10 C1 -179.6(2) . . . 2_757 ?
N2 C9 C10 C17 -177.9(2) . . . . ?
C8 C9 C10 C17 1.2(4) . . . . ?
C4 C5 C11 C12 -84.1(3) . . . . ?
C6 C5 C11 C12 94.0(3) . . . . ?
C4 C5 C11 C16 97.2(3) . . . . ?
C6 C5 C11 C16 -84.7(3) . . . . ?
C16 C11 C12 C13 2.9(6) . . . . ?
C5 C11 C12 C13 -175.8(3) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C12 C11 C16 C15 -2.9(5) . . . . ?
C5 C11 C16 C15 175.9(3) . . . . ?
C14 C15 C16 C11 1.3(5) . . . . ?
C1 C10 C17 C18 97.8(3) 2_757 . . . ?
C9 C10 C17 C18 -82.9(3) . . . . ?
C1 C10 C17 C22 -83.0(3) 2_757 . . . ?
C9 C10 C17 C22 96.3(3) . . . . ?
C22 C17 C18 C19 1.1(5) . . . . ?
C10 C17 C18 C19 -179.7(3) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C18 C17 C22 C21 0.3(5) . . . . ?
C10 C17 C22 C21 -178.9(3) . . . . ?
C20 C21 C22 C17 -1.3(5) . . . . ?
O2 C23 C24 C25 177.0(3) . . . . ?
C28 C23 C24 C25 2.0(4) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C24 C25 C26 N3 -179.0(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
N3 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C23 0.4(5) . . . . ?
C26 C27 C28 N4 -177.4(3) . . . . ?
O2 C23 C28 C27 -176.6(3) . . . . ?
C24 C23 C28 C27 -1.8(4) . . . . ?
O2 C23 C28 N4 1.1(4) . . . . ?
C24 C23 C28 N4 175.9(3) . . . . ?
C5 C4 N1 C1 -177.5(2) . . . . ?
C3 C4 N1 C1 1.3(3) . . . . ?
C5 C4 N1 Sn1 2.6(4) . . . . ?
C3 C4 N1 Sn1 -178.63(16) . . . . ?
C10 C1 N1 C4 -179.2(2) 2_757 . . . ?
C2 C1 N1 C4 -0.7(3) . . . . ?
C10 C1 N1 Sn1 0.8(4) 2_757 . . . ?
C2 C1 N1 Sn1 179.20(16) . . . . ?
C5 C6 N2 C9 -176.0(2) . . . . ?
C7 C6 N2 C9 1.6(3) . . . . ?
C5 C6 N2 Sn1 0.9(4) . . . . ?
C7 C6 N2 Sn1 178.52(16) . . . . ?
C10 C9 N2 C6 178.5(2) . . . . ?
C8 C9 N2 C6 -0.8(3) . . . . ?
C10 C9 N2 Sn1 1.5(4) . . . . ?
C8 C9 N2 Sn1 -177.72(16) . . . . ?
C28 C23 O2 Sn1 -111.9(3) . . . . ?
C24 C23 O2 Sn1 73.6(3) . . . . ?
C27 C26 N3 O4 9.3(7) . . . . ?
C25 C26 N3 O4 -172.5(5) . . . . ?
C27 C26 N3 O3 -169.0(6) . . . . ?
C25 C26 N3 O3 9.2(7) . . . . ?
C27 C26 N3 O4' -48(3) . . . . ?
C25 C26 N3 O4' 130(3) . . . . ?
C27 C26 N3 O3' 171(4) . . . . ?
C25 C26 N3 O3' -11(4) . . . . ?
C27 C28 N4 O6 -157.4(5) . . . . ?
C23 C28 N4 O6 24.7(6) . . . . ?
C27 C28 N4 O6' -171(5) . . . . ?
C23 C28 N4 O6' 11(5) . . . . ?
C27 C28 N4 O5' -28(5) . . . . ?
C23 C28 N4 O5' 154(5) . . . . ?
C27 C28 N4 O5 23.5(7) . . . . ?
C23 C28 N4 O5 -154.4(6) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_BPP
_database_code_depnum_ccdc_archive 'CCDC 1058018'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-10-26 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            'C72 H68 N10 O18'
_chemical_formula_weight         1361.36

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   17.9987(14)
_cell_length_b                   18.3601(12)
_cell_length_c                   20.6419(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6821.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6935
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.5

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45561
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12012
_reflns_number_gt                6548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.1337P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12012
_refine_ls_number_parameters     1026
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2294
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.9320(4) 0.6376(3) 0.0966(3) 0.0492(16) Uani 1 1 d . . . . .
C2 C 0.9454(4) 0.5698(4) 0.0665(3) 0.0575(18) Uani 1 1 d . . . . .
H2 H 0.9103 0.5411 0.0456 0.069 Uiso 1 1 calc R U . . .
C3 C 1.0181(4) 0.5541(3) 0.0732(3) 0.0549(18) Uani 1 1 d . . . . .
H3 H 1.0414 0.5124 0.0577 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0526(4) 0.6100(3) 0.1070(3) 0.0496(17) Uani 1 1 d . . . . .
C5 C 1.1265(4) 0.6142(4) 0.1282(3) 0.0527(17) Uani 1 1 d . . . . .
C6 C 1.1640(4) 0.6787(4) 0.1420(3) 0.0527(18) Uani 1 1 d . . . . .
C7 C 1.2309(4) 0.6881(4) 0.1772(4) 0.0616(19) Uani 1 1 d . . . . .
H7 H 1.2583 0.6515 0.1971 0.074 Uiso 1 1 calc R U . . .
C8 C 1.2480(4) 0.7602(4) 0.1766(4) 0.0613(19) Uani 1 1 d . . . . .
H8 H 1.2895 0.7812 0.1958 0.074 Uiso 1 1 calc R U . . .
C9 C 1.1931(4) 0.7976(4) 0.1426(3) 0.0505(17) Uani 1 1 d . . . . .
C10 C 1.1878(4) 0.8734(4) 0.1321(3) 0.0507(16) Uani 1 1 d . . . . .
C11 C 1.1224(4) 0.9101(4) 0.1187(4) 0.0557(18) Uani 1 1 d . . . . .
C12 C 1.1143(5) 0.9834(4) 0.0955(4) 0.067(2) Uani 1 1 d . . . . .
H12 H 1.1529 1.0145 0.0838 0.080 Uiso 1 1 calc R U . . .
C13 C 1.0422(5) 0.9994(4) 0.0936(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 1.0220 1.0436 0.0804 0.077 Uiso 1 1 calc R U . . .
C14 C 1.0009(4) 0.9374(3) 0.1153(3) 0.0533(17) Uani 1 1 d . . . . .
C16 C 0.8845(4) 0.8660(4) 0.1254(4) 0.0543(17) Uani 1 1 d . . . . .
C17 C 0.8110(4) 0.8559(4) 0.1461(4) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.7792 0.8921 0.1612 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7945(4) 0.7849(4) 0.1402(4) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.7492 0.7634 0.1505 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8574(4) 0.7485(3) 0.1158(3) 0.0496(17) Uani 1 1 d . . . . .
C20 C 0.8644(4) 0.6735(3) 0.1030(3) 0.0513(17) Uani 1 1 d . . . . .
C21 C 1.1662(4) 0.5453(4) 0.1361(4) 0.0568(18) Uani 1 1 d . . . . .
C22 C 1.1367(5) 0.4899(4) 0.1741(4) 0.076(2) Uani 1 1 d . . . . .
H22 H 1.0913 0.4981 0.1943 0.091 Uiso 1 1 calc R U . . .
C23 C 1.1696(7) 0.4262(5) 0.1833(6) 0.104(4) Uani 1 1 d . . . . .
H23 H 1.1475 0.3911 0.2094 0.125 Uiso 1 1 calc R U . . .
C24 C 1.2338(8) 0.4132(5) 0.1551(6) 0.107(4) Uani 1 1 d D U . . .
C25 C 1.2700(6) 0.4648(6) 0.1139(5) 0.099(3) Uani 1 1 d . . . . .
H25 H 1.3146 0.4545 0.0932 0.119 Uiso 1 1 calc R U . . .
C26 C 1.2336(5) 0.5325(5) 0.1065(5) 0.079(2) Uani 1 1 d . . . . .
H26 H 1.2554 0.5688 0.0815 0.095 Uiso 1 1 calc R U . . .
C27 C 1.3118(12) 0.3115(8) 0.1425(10) 0.232(7) Uani 1 1 d D U . . .
H27A H 1.3567 0.3408 0.1435 0.278 Uiso 1 1 calc R U . . .
H27B H 1.2987 0.3054 0.0972 0.278 Uiso 1 1 calc R U . . .
C28 C 1.3314(11) 0.2389(8) 0.1678(9) 0.191(7) Uani 1 1 d D U . . .
H28A H 1.3678 0.2156 0.1401 0.229 Uiso 1 1 calc R U . . .
H28B H 1.2877 0.2081 0.1702 0.229 Uiso 1 1 calc R U . . .
C29 C 1.3627(10) 0.2514(9) 0.2337(8) 0.175(6) Uani 1 1 d D U . . .
H29A H 1.4097 0.2765 0.2289 0.210 Uiso 1 1 calc R U . . .
H29B H 1.3294 0.2839 0.2567 0.210 Uiso 1 1 calc R U . . .
C30 C 1.3749(10) 0.1877(7) 0.2738(8) 0.175(7) Uani 1 1 d D U . . .
H30A H 1.3950 0.2025 0.3148 0.263 Uiso 1 1 calc R U . . .
H30B H 1.3286 0.1629 0.2806 0.263 Uiso 1 1 calc R U . . .
H30C H 1.4092 0.1555 0.2526 0.263 Uiso 1 1 calc R U . . .
C31 C 1.2566(4) 0.9168(4) 0.1390(3) 0.0541(17) Uani 1 1 d . . . . .
C32 C 1.3187(4) 0.9037(4) 0.1030(4) 0.062(2) Uani 1 1 d . . . . .
H32 H 1.3189 0.8652 0.0738 0.074 Uiso 1 1 calc R U . . .
C33 C 1.3829(4) 0.9475(4) 0.1094(4) 0.067(2) Uani 1 1 d . . . . .
H33 H 1.4247 0.9388 0.0841 0.080 Uiso 1 1 calc R U . . .
C34 C 1.3821(5) 1.0040(4) 0.1543(4) 0.077(2) Uani 1 1 d D U . . .
C35 C 1.3198(6) 1.0171(5) 0.1887(5) 0.094(3) Uani 1 1 d . . . . .
H35 H 1.3191 1.0558 0.2178 0.113 Uiso 1 1 calc R U . . .
C36 C 1.2582(5) 0.9752(4) 0.1820(4) 0.080(3) Uani 1 1 d . . . . .
H36 H 1.2162 0.9857 0.2066 0.096 Uiso 1 1 calc R U . . .
C37 C 1.5055(5) 1.0419(6) 0.1291(6) 0.106(3) Uani 1 1 d D U . . .
H37A H 1.4952 1.0489 0.0834 0.127 Uiso 1 1 calc R U . . .
H37B H 1.5258 0.9934 0.1349 0.127 Uiso 1 1 calc R U . . .
C38 C 1.5606(6) 1.0980(7) 0.1521(6) 0.134(4) Uani 1 1 d D U . . .
H38A H 1.6010 1.1000 0.1211 0.160 Uiso 1 1 calc R U . . .
H38B H 1.5364 1.1452 0.1518 0.160 Uiso 1 1 calc R U . . .
C39 C 1.5924(10) 1.0866(9) 0.2165(9) 0.189(7) Uani 1 1 d D U . . .
H39A H 1.5517 1.0808 0.2468 0.227 Uiso 1 1 calc R U . . .
H39B H 1.6189 1.1306 0.2286 0.227 Uiso 1 1 calc R U . . .
C40 C 1.6440(12) 1.0239(10) 0.2251(11) 0.226(9) Uani 1 1 d D U . . .
H40A H 1.6609 1.0224 0.2692 0.340 Uiso 1 1 calc R U . . .
H40B H 1.6185 0.9794 0.2150 0.340 Uiso 1 1 calc R U . . .
H40C H 1.6858 1.0294 0.1967 0.340 Uiso 1 1 calc R U . . .
C15 C 0.9270(18) 0.9285(13) 0.1225(15) 0.060(8) Uani 0.681(13) 1 d . U P A 1
C41 C 0.8769(12) 0.9998(12) 0.1177(12) 0.053(3) Uani 0.681(13) 1 d D U P A 1
C42 C 0.8950(10) 1.0574(9) 0.1569(10) 0.059(4) Uani 0.681(13) 1 d D U P A 1
H42 H 0.9335 1.0526 0.1867 0.071 Uiso 0.681(13) 1 calc R U P A 1
C43 C 0.8568(9) 1.1227(7) 0.1527(7) 0.065(3) Uani 0.681(13) 1 d D U P A 1
H43 H 0.8676 1.1611 0.1805 0.078 Uiso 0.681(13) 1 calc R U P A 1
C44 C 0.8029(7) 1.1291(7) 0.1066(7) 0.063(3) Uani 0.681(13) 1 d D U P A 1
C45 C 0.7825(9) 1.0703(7) 0.0692(8) 0.071(4) Uani 0.681(13) 1 d D U P A 1
H45 H 0.7431 1.0744 0.0403 0.085 Uiso 0.681(13) 1 calc R U P A 1
C46 C 0.8198(12) 1.0067(9) 0.0746(11) 0.065(4) Uani 0.681(13) 1 d D U P A 1
H46 H 0.8064 0.9673 0.0488 0.078 Uiso 0.681(13) 1 calc R U P A 1
O3 O 0.7654(6) 1.1924(4) 0.0981(6) 0.101(4) Uani 0.681(13) 1 d D U P A 1
C47 C 0.7892(10) 1.2559(7) 0.1300(8) 0.107(5) Uani 0.681(13) 1 d D U P A 1
H47A H 0.8428 1.2606 0.1278 0.128 Uiso 0.681(13) 1 calc R U P A 1
H47B H 0.7742 1.2553 0.1751 0.128 Uiso 0.681(13) 1 calc R U P A 1
C48 C 0.7508(13) 1.3193(9) 0.0933(10) 0.142(7) Uani 0.681(13) 1 d D U P A 1
H48A H 0.7423 1.3605 0.1218 0.170 Uiso 0.681(13) 1 calc R U P A 1
H48B H 0.7038 1.3038 0.0749 0.170 Uiso 0.681(13) 1 calc R U P A 1
C49 C 0.8081(15) 1.339(2) 0.0388(14) 0.210(10) Uani 0.681(13) 1 d D U P A 1
H49A H 0.8526 1.3602 0.0573 0.252 Uiso 0.681(13) 1 calc R U P A 1
H49B H 0.8218 1.2959 0.0143 0.252 Uiso 0.681(13) 1 calc R U P A 1
C50 C 0.7684(19) 1.3936(19) -0.0043(15) 0.261(15) Uani 0.681(13) 1 d D U P A 1
H50A H 0.8008 1.4080 -0.0390 0.391 Uiso 0.681(13) 1 calc R U P A 1
H50B H 0.7244 1.3718 -0.0219 0.391 Uiso 0.681(13) 1 calc R U P A 1
H50C H 0.7551 1.4357 0.0208 0.391 Uiso 0.681(13) 1 calc R U P A 1
C15' C 0.920(3) 0.939(3) 0.121(2) 0.037(9) Uani 0.319(13) 1 d . U P A 2
C41' C 0.889(3) 1.003(3) 0.127(3) 0.057(6) Uani 0.319(13) 1 d D U P A 2
C42' C 0.914(2) 1.058(2) 0.168(2) 0.059(6) Uani 0.319(13) 1 d D U P A 2
H42' H 0.9559 1.0494 0.1932 0.071 Uiso 0.319(13) 1 calc R U P A 2
C43' C 0.8799(18) 1.1256(17) 0.1712(18) 0.067(5) Uani 0.319(13) 1 d D U P A 2
H43' H 0.8996 1.1617 0.1977 0.080 Uiso 0.319(13) 1 calc R U P A 2
C44' C 0.8161(17) 1.1394(14) 0.1355(16) 0.065(5) Uani 0.319(13) 1 d D U P A 2
C45' C 0.7890(19) 1.0876(17) 0.0913(17) 0.067(5) Uani 0.319(13) 1 d D U P A 2
H45' H 0.7476 1.0972 0.0656 0.081 Uiso 0.319(13) 1 calc R U P A 2
C46' C 0.827(3) 1.020(2) 0.087(2) 0.066(6) Uani 0.319(13) 1 d D U P A 2
H46' H 0.8103 0.9859 0.0577 0.079 Uiso 0.319(13) 1 calc R U P A 2
O3' O 0.7818(18) 1.2049(15) 0.1487(17) 0.135(8) Uani 0.319(13) 1 d . U P A 2
C47' C 0.735(3) 1.2388(19) 0.108(2) 0.140(9) Uani 0.319(13) 1 d D U P A 2
H47C H 0.6876 1.2501 0.1284 0.168 Uiso 0.319(13) 1 calc R U P A 2
H47D H 0.7268 1.2118 0.0684 0.168 Uiso 0.319(13) 1 calc R U P A 2
C48' C 0.784(3) 1.307(3) 0.0982(18) 0.159(12) Uani 0.319(13) 1 d D U P A 2
H48C H 0.8358 1.2937 0.1001 0.191 Uiso 0.319(13) 1 calc R U P A 2
H48D H 0.7734 1.3427 0.1313 0.191 Uiso 0.319(13) 1 calc R U P A 2
C49' C 0.763(2) 1.336(3) 0.030(2) 0.166(12) Uani 0.319(13) 1 d D U P A 2
H49C H 0.7206 1.3683 0.0323 0.200 Uiso 0.319(13) 1 calc R U P A 2
H49D H 0.7531 1.2969 0.0002 0.200 Uiso 0.319(13) 1 calc R U P A 2
C50' C 0.835(2) 1.379(2) 0.011(2) 0.158(14) Uani 0.319(13) 1 d D U P A 2
H50D H 0.8283 1.3996 -0.0314 0.237 Uiso 0.319(13) 1 calc R U P A 2
H50E H 0.8442 1.4165 0.0417 0.237 Uiso 0.319(13) 1 calc R U P A 2
H50F H 0.8764 1.3456 0.0099 0.237 Uiso 0.319(13) 1 calc R U P A 2
C51 C 0.7954(4) 0.6300(3) 0.0983(3) 0.0513(17) Uani 1 1 d . . . . .
C52 C 0.7381(4) 0.6508(4) 0.0582(3) 0.0561(19) Uani 1 1 d . . . . .
H52 H 0.7423 0.6928 0.0333 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6749(4) 0.6097(4) 0.0550(4) 0.063(2) Uani 1 1 d . . . . .
H53 H 0.6366 0.6242 0.0277 0.076 Uiso 1 1 calc R U . . .
C54 C 0.6669(4) 0.5481(4) 0.0908(4) 0.066(2) Uani 1 1 d D . . . .
C55 C 0.7225(5) 0.5271(4) 0.1310(4) 0.066(2) Uani 1 1 d . . . . .
H55 H 0.7170 0.4855 0.1562 0.079 Uiso 1 1 calc R U . . .
C56 C 0.7868(4) 0.5669(4) 0.1347(4) 0.0618(19) Uani 1 1 d . . . . .
H56 H 0.8250 0.5516 0.1619 0.074 Uiso 1 1 calc R U . . .
C57 C 0.5797(7) 0.4576(7) 0.1260(5) 0.127(4) Uani 1 1 d D . . . .
H57A H 0.5706 0.4793 0.1681 0.152 Uiso 1 1 calc R U . . .
H57B H 0.6181 0.4209 0.1305 0.152 Uiso 1 1 calc R U . . .
C58 C 0.5096(9) 0.4243(8) 0.0996(6) 0.158(6) Uani 1 1 d D . . . .
H58A H 0.4826 0.4003 0.1342 0.189 Uiso 1 1 calc R U . . .
H58B H 0.4781 0.4620 0.0816 0.189 Uiso 1 1 calc R U . . .
C59 C 0.5288(9) 0.3698(9) 0.0478(8) 0.169(7) Uani 1 1 d D . . . .
H59A H 0.5572 0.3944 0.0145 0.203 Uiso 1 1 calc R U . . .
H59B H 0.5606 0.3328 0.0667 0.203 Uiso 1 1 calc R U . . .
C60 C 0.4653(10) 0.3338(10) 0.0173(9) 0.192(7) Uani 1 1 d D . . . .
H60A H 0.4828 0.3002 -0.0149 0.289 Uiso 1 1 calc R U . . .
H60B H 0.4375 0.3079 0.0496 0.289 Uiso 1 1 calc R U . . .
H60C H 0.4341 0.3697 -0.0028 0.289 Uiso 1 1 calc R U . . .
N1 N 0.9989(3) 0.6613(3) 0.1188(3) 0.0500(14) Uani 1 1 d D . . . .
N2 N 1.1417(3) 0.7485(3) 0.1226(3) 0.0505(14) Uani 1 1 d D . . . .
N3 N 1.0520(3) 0.8846(3) 0.1288(3) 0.0509(14) Uani 1 1 d D . . . .
N4 N 0.9117(3) 0.7992(3) 0.1077(3) 0.0495(14) Uani 1 1 d D . . . .
O1 O 1.2634(7) 0.3472(5) 0.1670(6) 0.201(5) Uani 1 1 d D U . . .
O2 O 1.4409(4) 1.0491(4) 0.1644(4) 0.110(2) Uani 1 1 d D U . . .
O4 O 0.6016(4) 0.5109(3) 0.0815(3) 0.099(2) Uani 1 1 d D . . . .
H1 H 1.006(4) 0.697(3) 0.148(3) 0.066(15) Uiso 1 1 d D U . . .
H2A H 1.104(3) 0.753(4) 0.095(3) 0.082(16) Uiso 1 1 d D U . . .
H3A H 1.034(4) 0.849(3) 0.156(3) 0.066(15) Uiso 1 1 d D U . . .
H4A H 0.956(2) 0.791(3) 0.091(3) 0.056(15) Uiso 1 1 d D U . . .
C61 C 1.0162(4) 0.8385(4) 0.3137(3) 0.0553(18) Uani 1 1 d . . . . .
C62 C 0.9892(5) 0.8555(4) 0.3727(4) 0.071(2) Uani 1 1 d . . . . .
H62 H 1.0057 0.8969 0.3944 0.085 Uiso 1 1 calc R U . . .
C63 C 0.9375(6) 0.8111(5) 0.4001(4) 0.083(3) Uani 1 1 d . . . . .
C64 C 0.9131(6) 0.7487(4) 0.3680(5) 0.084(3) Uani 1 1 d . . . . .
H64 H 0.8778 0.7184 0.3870 0.101 Uiso 1 1 calc R U . . .
C65 C 0.9407(5) 0.7328(4) 0.3101(4) 0.065(2) Uani 1 1 d . . . . .
C66 C 0.9938(4) 0.7775(3) 0.2757(4) 0.0512(17) Uani 1 1 d . . . . .
N5 N 1.0734(5) 0.8871(4) 0.2883(3) 0.0752(19) Uani 1 1 d . . . . .
N6 N 0.9049(8) 0.8309(6) 0.4609(5) 0.136(4) Uani 1 1 d . . . . .
N7 N 0.9140(5) 0.6671(4) 0.2806(4) 0.084(2) Uani 1 1 d . . . . .
O5 O 1.1294(4) 0.8615(4) 0.2688(3) 0.100(2) Uani 1 1 d . . . . .
O6 O 1.0594(6) 0.9507(4) 0.2854(5) 0.156(4) Uani 1 1 d . . . . .
O7 O 0.9235(7) 0.8857(5) 0.4857(4) 0.170(5) Uani 1 1 d . . . . .
O8 O 0.8579(8) 0.7918(6) 0.4838(6) 0.209(6) Uani 1 1 d . . . . .
O9 O 0.8526(5) 0.6466(5) 0.2914(6) 0.165(4) Uani 1 1 d . . . . .
O10 O 0.9562(5) 0.6309(3) 0.2477(3) 0.103(2) Uani 1 1 d . . . . .
O11 O 1.0152(3) 0.7674(2) 0.2184(2) 0.0609(13) Uani 1 1 d . . . . .
C67 C 1.0630(4) 0.6952(4) -0.0700(4) 0.0608(19) Uani 1 1 d . . . . .
C68 C 1.0426(5) 0.6691(4) -0.1292(4) 0.072(2) Uani 1 1 d . . . . .
H68 H 1.0684 0.6306 -0.1479 0.086 Uiso 1 1 calc R U . . .
C69 C 0.9836(5) 0.7001(5) -0.1607(4) 0.078(2) Uani 1 1 d . . . . .
C70 C 0.9451(5) 0.7561(5) -0.1343(4) 0.078(2) Uani 1 1 d . . . . .
H70 H 0.9055 0.7771 -0.1563 0.093 Uiso 1 1 calc R U . . .
C71 C 0.9660(5) 0.7812(4) -0.0742(4) 0.073(2) Uani 1 1 d . U . . .
C72 C 1.0244(4) 0.7519(4) -0.0353(4) 0.0538(18) Uani 1 1 d . . . . .
N8 N 1.1276(4) 0.6611(4) -0.0412(4) 0.0699(18) Uani 1 1 d . . . . .
N9 N 0.9610(6) 0.6700(6) -0.2231(4) 0.102(3) Uani 1 1 d . . . . .
N10 N 0.9265(6) 0.8454(6) -0.0491(5) 0.121(3) Uani 1 1 d . U . . .
O12 O 1.1662(3) 0.6949(3) -0.0050(3) 0.0786(15) Uani 1 1 d . . . . .
O13 O 1.1404(5) 0.5973(4) -0.0539(4) 0.118(3) Uani 1 1 d . . . . .
O14 O 0.9945(6) 0.6170(5) -0.2446(4) 0.136(3) Uani 1 1 d . . . . .
O15 O 0.9111(5) 0.6991(5) -0.2517(4) 0.131(3) Uani 1 1 d . . . . .
O16 O 0.8588(6) 0.8347(7) -0.0439(6) 0.201(5) Uani 1 1 d . U . . .
O17 O 0.9529(6) 0.8902(4) -0.0223(4) 0.132(3) Uani 1 1 d . U . . .
O18 O 1.0369(3) 0.7718(2) 0.0206(2) 0.0607(13) 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 N1 1.359(9) . ?
C1 C20 1.392(10) . ?
C1 C2 1.411(9) . ?
C2 C3 1.347(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(9) . ?
C3 H3 0.9300 . ?
C4 N1 1.372(8) . ?
C4 C5 1.401(10) . ?
C5 C6 1.393(10) . ?
C5 C21 1.462(10) . ?
C6 N2 1.400(9) . ?
C6 C7 1.417(10) . ?
C7 C8 1.359(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(10) . ?
C8 H8 0.9300 . ?
C9 N2 1.357(8) . ?
C9 C10 1.412(9) . ?
C10 C11 1.385(10) . ?
C10 C31 1.480(9) . ?
C11 N3 1.368(9) . ?
C11 C12 1.436(10) . ?
C12 C13 1.331(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.432(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.35(3) . ?
C14 N3 1.365(9) . ?
C14 C15' 1.46(5) . ?
C16 N4 1.371(9) . ?
C16 C15 1.38(3) . ?
C16 C17 1.402(10) . ?
C16 C15' 1.48(5) . ?
C17 C18 1.344(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(10) . ?
C18 H18 0.9300 . ?
C19 N4 1.360(8) . ?
C19 C20 1.408(9) . ?
C20 C51 1.479(9) . ?
C21 C26 1.379(11) . ?
C21 C22 1.390(11) . ?
C22 C23 1.324(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.316(16) . ?
C23 H23 0.9300 . ?
C24 O1 1.347(11) . ?
C24 C25 1.431(16) . ?
C25 C26 1.412(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O1 1.201(17) . ?
C27 C28 1.475(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.489(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.450(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.363(10) . ?
C31 C36 1.393(10) . ?
C32 C33 1.413(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.349(12) . ?
C34 O2 1.360(9) . ?
C35 C36 1.356(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O2 1.378(11) . ?
C37 C38 1.508(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.461(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.490(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C15 C41 1.59(3) . ?
C41 C46 1.366(14) . ?
C41 C42 1.371(14) . ?
C42 C43 1.385(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(14) . ?
C43 H43 0.9300 . ?
C44 O3 1.355(12) . ?
C44 C45 1.378(13) . ?
C45 C46 1.352(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O3 C47 1.406(15) . ?
C47 C48 1.550(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.57(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.52(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C15' C41' 1.32(7) . ?
C41' C42' 1.40(2) . ?
C41' C46' 1.41(2) . ?
C42' C43' 1.39(2) . ?
C42' H42' 0.9300 . ?
C43' C44' 1.39(2) . ?
C43' H43' 0.9300 . ?
C44' O3' 1.38(4) . ?
C44' C45' 1.41(2) . ?
C45' C46' 1.41(2) . ?
C45' H45' 0.9300 . ?
C46' H46' 0.9300 . ?
O3' C47' 1.34(5) . ?
C47' C48' 1.54(2) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
C48' C49' 1.55(2) . ?
C48' H48C 0.9700 . ?
C48' H48D 0.9700 . ?
C49' C50' 1.56(2) . ?
C49' H49C 0.9700 . ?
C49' H49D 0.9700 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51 C52 1.377(10) . ?
C51 C56 1.390(9) . ?
C52 C53 1.365(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.359(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.357(11) . ?
C54 O4 1.372(8) . ?
C55 C56 1.371(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 O4 1.399(10) . ?
C57 C58 1.504(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.503(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.463(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N1 H1 0.89(3) . ?
N2 H2A 0.90(3) . ?
N3 H3A 0.92(3) . ?
N4 H4A 0.89(3) . ?
C61 C62 1.349(10) . ?
C61 C66 1.425(10) . ?
C61 N5 1.459(10) . ?
C62 C63 1.361(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.395(13) . ?
C63 N6 1.431(13) . ?
C64 C65 1.327(11) . ?
C64 H64 0.9300 . ?
C65 N7 1.434(11) . ?
C65 C66 1.445(10) . ?
C66 O11 1.258(8) . ?
N5 O5 1.184(9) . ?
N5 O6 1.196(10) . ?
N6 O7 1.177(11) . ?
N6 O8 1.206(12) . ?
N7 O9 1.188(10) . ?
N7 O10 1.217(9) . ?
C67 C68 1.364(11) . ?
C67 C72 1.441(10) . ?
C67 N8 1.448(10) . ?
C68 C69 1.369(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.354(12) . ?
C69 N9 1.459(12) . ?
C70 C71 1.375(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.429(11) . ?
C71 N10 1.470(12) . ?
C72 O18 1.230(8) . ?
N8 O12 1.195(8) . ?
N8 O13 1.223(8) . ?
N9 O15 1.201(11) . ?
N9 O14 1.228(11) . ?
N10 O17 1.100(11) . ?
N10 O16 1.239(14) . ?

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
N1 C1 C20 126.2(6) . . ?
N1 C1 C2 106.3(6) . . ?
C20 C1 C2 127.5(6) . . ?
C3 C2 C1 108.0(6) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 109.1(6) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
N1 C4 C3 106.3(6) . . ?
N1 C4 C5 125.2(6) . . ?
C3 C4 C5 128.5(6) . . ?
C6 C5 C4 124.7(6) . . ?
C6 C5 C21 118.5(6) . . ?
C4 C5 C21 116.8(6) . . ?
C5 C6 N2 125.5(6) . . ?
C5 C6 C7 128.3(6) . . ?
N2 C6 C7 106.2(6) . . ?
C8 C7 C6 107.8(6) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 108.9(7) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C8 108.1(6) . . ?
N2 C9 C10 124.2(6) . . ?
C8 C9 C10 127.6(6) . . ?
C11 C10 C9 124.6(6) . . ?
C11 C10 C31 117.9(6) . . ?
C9 C10 C31 117.4(6) . . ?
N3 C11 C10 126.2(6) . . ?
N3 C11 C12 106.2(6) . . ?
C10 C11 C12 127.5(7) . . ?
C13 C12 C11 108.4(7) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C12 C13 C14 108.8(6) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
C15 C14 N3 123.7(11) . . ?
C15 C14 C13 130.1(12) . . ?
N3 C14 C13 106.2(6) . . ?
N3 C14 C15' 131.9(18) . . ?
C13 C14 C15' 121.9(18) . . ?
N4 C16 C15 122.2(12) . . ?
N4 C16 C17 107.5(6) . . ?
C15 C16 C17 130.3(12) . . ?
N4 C16 C15' 129(2) . . ?
C17 C16 C15' 123(2) . . ?
C18 C17 C16 108.0(7) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C17 C18 C19 108.3(7) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
N4 C19 C18 107.3(6) . . ?
N4 C19 C20 125.6(6) . . ?
C18 C19 C20 127.0(6) . . ?
C1 C20 C19 124.0(6) . . ?
C1 C20 C51 118.2(5) . . ?
C19 C20 C51 117.8(6) . . ?
C26 C21 C22 117.5(7) . . ?
C26 C21 C5 121.9(7) . . ?
C22 C21 C5 120.6(7) . . ?
C23 C22 C21 123.8(10) . . ?
C23 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C24 C23 C22 119.3(10) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 O1 115.5(14) . . ?
C23 C24 C25 122.8(9) . . ?
O1 C24 C25 121.7(14) . . ?
C26 C25 C24 115.9(9) . . ?
C26 C25 H25 122.0 . . ?
C24 C25 H25 122.0 . . ?
C21 C26 C25 120.7(8) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O1 C27 C28 121.0(18) . . ?
O1 C27 H27A 107.1 . . ?
C28 C27 H27A 107.1 . . ?
O1 C27 H27B 107.1 . . ?
C28 C27 H27B 107.1 . . ?
H27A C27 H27B 106.8 . . ?
C27 C28 C29 106.0(14) . . ?
C27 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C28 117.1(14) . . ?
C30 C29 H29A 108.0 . . ?
C28 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
C28 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.8(7) . . ?
C32 C31 C10 122.6(6) . . ?
C36 C31 C10 119.6(7) . . ?
C31 C32 C33 121.3(7) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 118.5(7) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 O2 117.2(8) . . ?
C35 C34 C33 119.6(7) . . ?
O2 C34 C33 123.2(8) . . ?
C34 C35 C36 121.6(8) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 121.2(8) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
O2 C37 C38 108.8(9) . . ?
O2 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O2 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C39 C38 C37 116.5(12) . . ?
C39 C38 H38A 108.2 . . ?
C37 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
C37 C38 H38B 108.2 . . ?
H38A C38 H38B 107.3 . . ?
C38 C39 C40 117.6(17) . . ?
C38 C39 H39A 107.9 . . ?
C40 C39 H39A 107.9 . . ?
C38 C39 H39B 107.9 . . ?
C40 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
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 . . ?
C14 C15 C16 130.8(17) . . ?
C14 C15 C41 117(2) . . ?
C16 C15 C41 112(2) . . ?
C46 C41 C42 119.4(15) . . ?
C46 C41 C15 122.9(17) . . ?
C42 C41 C15 117.6(18) . . ?
C41 C42 C43 120.9(12) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 118.1(11) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
O3 C44 C43 121.3(12) . . ?
O3 C44 C45 117.8(10) . . ?
C43 C44 C45 120.9(11) . . ?
C46 C45 C44 119.9(12) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.5(13) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C44 O3 C47 119.9(11) . . ?
O3 C47 C48 105.0(13) . . ?
O3 C47 H47A 110.7 . . ?
C48 C47 H47A 110.7 . . ?
O3 C47 H47B 110.7 . . ?
C48 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C47 C48 C49 103.3(17) . . ?
C47 C48 H48A 111.1 . . ?
C49 C48 H48A 111.1 . . ?
C47 C48 H48B 111.1 . . ?
C49 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
C50 C49 C48 105.3(19) . . ?
C50 C49 H49A 110.7 . . ?
C48 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C48 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41' C15' C14 117(4) . . ?
C41' C15' C16 128(5) . . ?
C14 C15' C16 115(3) . . ?
C15' C41' C42' 124(4) . . ?
C15' C41' C46' 119(4) . . ?
C42' C41' C46' 116(3) . . ?
C43' C42' C41' 122(3) . . ?
C43' C42' H42' 119.0 . . ?
C41' C42' H42' 119.0 . . ?
C42' C43' C44' 120(3) . . ?
C42' C43' H43' 119.8 . . ?
C44' C43' H43' 119.8 . . ?
O3' C44' C43' 115(2) . . ?
O3' C44' C45' 124(3) . . ?
C43' C44' C45' 121(2) . . ?
C44' C45' C46' 117(2) . . ?
C44' C45' H45' 121.3 . . ?
C46' C45' H45' 121.3 . . ?
C41' C46' C45' 123(3) . . ?
C41' C46' H46' 118.5 . . ?
C45' C46' H46' 118.5 . . ?
C47' O3' C44' 124(4) . . ?
O3' C47' C48' 96(3) . . ?
O3' C47' H47C 112.6 . . ?
C48' C47' H47C 112.6 . . ?
O3' C47' H47D 112.6 . . ?
C48' C47' H47D 112.6 . . ?
H47C C47' H47D 110.1 . . ?
C47' C48' C49' 106(2) . . ?
C47' C48' H48C 110.6 . . ?
C49' C48' H48C 110.6 . . ?
C47' C48' H48D 110.6 . . ?
C49' C48' H48D 110.6 . . ?
H48C C48' H48D 108.7 . . ?
C48' C49' C50' 102(2) . . ?
C48' C49' H49C 111.3 . . ?
C50' C49' H49C 111.3 . . ?
C48' C49' H49D 111.3 . . ?
C50' C49' H49D 111.3 . . ?
H49C C49' H49D 109.2 . . ?
C49' C50' H50D 109.5 . . ?
C49' C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49' C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C52 C51 C56 118.2(6) . . ?
C52 C51 C20 121.3(6) . . ?
C56 C51 C20 120.5(6) . . ?
C53 C52 C51 120.0(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 121.5(7) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C55 C54 C53 119.3(7) . . ?
C55 C54 O4 125.2(7) . . ?
C53 C54 O4 115.5(7) . . ?
C54 C55 C56 120.4(7) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.6(7) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
O4 C57 C58 106.5(9) . . ?
O4 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O4 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C59 C58 C57 109.6(14) . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 115.3(15) . . ?
C60 C59 H59A 108.4 . . ?
C58 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1 N1 C4 110.1(5) . . ?
C1 N1 H1 126(5) . . ?
C4 N1 H1 121(5) . . ?
C9 N2 C6 109.0(6) . . ?
C9 N2 H2A 130(5) . . ?
C6 N2 H2A 120(5) . . ?
C14 N3 C11 110.5(5) . . ?
C14 N3 H3A 113(5) . . ?
C11 N3 H3A 132(5) . . ?
C19 N4 C16 108.8(6) . . ?
C19 N4 H4A 126(4) . . ?
C16 N4 H4A 126(4) . . ?
C27 O1 C24 134.4(17) . . ?
C34 O2 C37 121.2(7) . . ?
C54 O4 C57 119.8(7) . . ?
C62 C61 C66 125.2(7) . . ?
C62 C61 N5 115.9(7) . . ?
C66 C61 N5 118.9(6) . . ?
C61 C62 C63 118.8(7) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C62 C63 C64 120.7(8) . . ?
C62 C63 N6 119.4(9) . . ?
C64 C63 N6 119.8(9) . . ?
C65 C64 C63 119.4(8) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 N7 116.2(8) . . ?
C64 C65 C66 124.4(7) . . ?
N7 C65 C66 119.4(7) . . ?
O11 C66 C61 123.1(6) . . ?
O11 C66 C65 125.5(6) . . ?
C61 C66 C65 111.3(6) . . ?
O5 N5 O6 123.4(9) . . ?
O5 N5 C61 118.7(8) . . ?
O6 N5 C61 117.8(8) . . ?
O7 N6 O8 122.5(10) . . ?
O7 N6 C63 118.8(10) . . ?
O8 N6 C63 118.6(10) . . ?
O9 N7 O10 120.8(9) . . ?
O9 N7 C65 119.9(9) . . ?
O10 N7 C65 119.2(9) . . ?
C68 C67 C72 124.7(8) . . ?
C68 C67 N8 115.6(7) . . ?
C72 C67 N8 119.7(7) . . ?
C67 C68 C69 119.3(8) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 121.4(8) . . ?
C70 C69 N9 120.0(10) . . ?
C68 C69 N9 118.6(9) . . ?
C69 C70 C71 118.5(8) . . ?
C69 C70 H70 120.7 . . ?
C71 C70 H70 120.7 . . ?
C70 C71 C72 125.6(8) . . ?
C70 C71 N10 117.0(8) . . ?
C72 C71 N10 117.4(7) . . ?
O18 C72 C71 123.3(7) . . ?
O18 C72 C67 126.3(7) . . ?
C71 C72 C67 110.3(7) . . ?
O12 N8 O13 121.5(8) . . ?
O12 N8 C67 119.9(7) . . ?
O13 N8 C67 118.6(8) . . ?
O15 N9 O14 122.7(9) . . ?
O15 N9 C69 118.4(11) . . ?
O14 N9 C69 118.9(11) . . ?
O17 N10 O16 119.8(11) . . ?
O17 N10 C71 124.7(11) . . ?
O16 N10 C71 112.4(11) . . ?

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
N1 C1 C2 C3 2.0(8) . . . . ?
C20 C1 C2 C3 -177.8(7) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 N1 -1.8(7) . . . . ?
C2 C3 C4 C5 175.7(7) . . . . ?
N1 C4 C5 C6 -25.4(11) . . . . ?
C3 C4 C5 C6 157.5(7) . . . . ?
N1 C4 C5 C21 154.6(6) . . . . ?
C3 C4 C5 C21 -22.5(10) . . . . ?
C4 C5 C6 N2 -16.5(11) . . . . ?
C21 C5 C6 N2 163.5(7) . . . . ?
C4 C5 C6 C7 164.0(7) . . . . ?
C21 C5 C6 C7 -16.0(11) . . . . ?
C5 C6 C7 C8 178.0(7) . . . . ?
N2 C6 C7 C8 -1.6(8) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C7 C8 C9 N2 0.6(9) . . . . ?
C7 C8 C9 C10 177.9(7) . . . . ?
N2 C9 C10 C11 20.6(11) . . . . ?
C8 C9 C10 C11 -156.3(7) . . . . ?
N2 C9 C10 C31 -162.4(6) . . . . ?
C8 C9 C10 C31 20.7(10) . . . . ?
C9 C10 C11 N3 17.1(11) . . . . ?
C31 C10 C11 N3 -159.8(7) . . . . ?
C9 C10 C11 C12 -167.1(7) . . . . ?
C31 C10 C11 C12 16.0(11) . . . . ?
N3 C11 C12 C13 1.0(9) . . . . ?
C10 C11 C12 C13 -175.4(8) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C12 C13 C14 C15 178.8(19) . . . . ?
C12 C13 C14 N3 -0.9(9) . . . . ?
C12 C13 C14 C15' 178(3) . . . . ?
N4 C16 C17 C18 -0.7(9) . . . . ?
C15 C16 C17 C18 -179.5(18) . . . . ?
C15' C16 C17 C18 175(3) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C17 C18 C19 N4 0.4(9) . . . . ?
C17 C18 C19 C20 179.4(7) . . . . ?
N1 C1 C20 C19 19.8(11) . . . . ?
C2 C1 C20 C19 -160.5(7) . . . . ?
N1 C1 C20 C51 -157.9(6) . . . . ?
C2 C1 C20 C51 21.8(10) . . . . ?
N4 C19 C20 C1 17.7(11) . . . . ?
C18 C19 C20 C1 -161.1(7) . . . . ?
N4 C19 C20 C51 -164.5(6) . . . . ?
C18 C19 C20 C51 16.7(11) . . . . ?
C6 C5 C21 C26 -53.7(10) . . . . ?
C4 C5 C21 C26 126.3(8) . . . . ?
C6 C5 C21 C22 126.4(8) . . . . ?
C4 C5 C21 C22 -53.6(10) . . . . ?
C26 C21 C22 C23 -0.1(13) . . . . ?
C5 C21 C22 C23 179.9(9) . . . . ?
C21 C22 C23 C24 -0.3(16) . . . . ?
C22 C23 C24 O1 179.9(9) . . . . ?
C22 C23 C24 C25 -0.7(18) . . . . ?
C23 C24 C25 C26 1.9(16) . . . . ?
O1 C24 C25 C26 -178.8(10) . . . . ?
C22 C21 C26 C25 1.3(12) . . . . ?
C5 C21 C26 C25 -178.6(8) . . . . ?
C24 C25 C26 C21 -2.2(14) . . . . ?
O1 C27 C28 C29 -66(3) . . . . ?
C27 C28 C29 C30 169.9(17) . . . . ?
C11 C10 C31 C32 -124.6(8) . . . . ?
C9 C10 C31 C32 58.2(9) . . . . ?
C11 C10 C31 C36 53.1(10) . . . . ?
C9 C10 C31 C36 -124.1(8) . . . . ?
C36 C31 C32 C33 0.4(11) . . . . ?
C10 C31 C32 C33 178.2(7) . . . . ?
C31 C32 C33 C34 1.2(11) . . . . ?
C32 C33 C34 C35 -2.3(12) . . . . ?
C32 C33 C34 O2 179.7(8) . . . . ?
O2 C34 C35 C36 179.9(9) . . . . ?
C33 C34 C35 C36 1.8(15) . . . . ?
C34 C35 C36 C31 -0.2(16) . . . . ?
C32 C31 C36 C35 -1.0(13) . . . . ?
C10 C31 C36 C35 -178.8(8) . . . . ?
O2 C37 C38 C39 70.7(16) . . . . ?
C37 C38 C39 C40 69(2) . . . . ?
N3 C14 C15 C16 -21(4) . . . . ?
C13 C14 C15 C16 159.3(19) . . . . ?
N3 C14 C15 C41 168.5(15) . . . . ?
C13 C14 C15 C41 -11(3) . . . . ?
N4 C16 C15 C14 -14(4) . . . . ?
C17 C16 C15 C14 165.0(19) . . . . ?
N4 C16 C15 C41 157.2(15) . . . . ?
C17 C16 C15 C41 -24(3) . . . . ?
C14 C15 C41 C46 124(3) . . . . ?
C16 C15 C41 C46 -49(3) . . . . ?
C14 C15 C41 C42 -53(3) . . . . ?
C16 C15 C41 C42 134(2) . . . . ?
C46 C41 C42 C43 -1(3) . . . . ?
C15 C41 C42 C43 176(2) . . . . ?
C41 C42 C43 C44 -3(3) . . . . ?
C42 C43 C44 O3 -177.4(16) . . . . ?
C42 C43 C44 C45 6(2) . . . . ?
O3 C44 C45 C46 178.1(17) . . . . ?
C43 C44 C45 C46 -5(2) . . . . ?
C44 C45 C46 C41 1(3) . . . . ?
C42 C41 C46 C45 2(3) . . . . ?
C15 C41 C46 C45 -175(3) . . . . ?
C43 C44 O3 C47 10(2) . . . . ?
C45 C44 O3 C47 -173.2(15) . . . . ?
C44 O3 C47 C48 162.7(14) . . . . ?
O3 C47 C48 C49 -90(2) . . . . ?
C47 C48 C49 C50 172(3) . . . . ?
N3 C14 C15' C41' 156(3) . . . . ?
C13 C14 C15' C41' -23(6) . . . . ?
N3 C14 C15' C16 -18(5) . . . . ?
C13 C14 C15' C16 164(2) . . . . ?
N4 C16 C15' C41' 166(4) . . . . ?
C17 C16 C15' C41' -9(7) . . . . ?
N4 C16 C15' C14 -21(5) . . . . ?
C17 C16 C15' C14 164(2) . . . . ?
C14 C15' C41' C42' -44(8) . . . . ?
C16 C15' C41' C42' 128(6) . . . . ?
C14 C15' C41' C46' 133(5) . . . . ?
C16 C15' C41' C46' -54(8) . . . . ?
C15' C41' C42' C43' 179(6) . . . . ?
C46' C41' C42' C43' 2(7) . . . . ?
C41' C42' C43' C44' 3(6) . . . . ?
C42' C43' C44' O3' 173(4) . . . . ?
C42' C43' C44' C45' -5(5) . . . . ?
O3' C44' C45' C46' -175(4) . . . . ?
C43' C44' C45' C46' 3(5) . . . . ?
C15' C41' C46' C45' 179(6) . . . . ?
C42' C41' C46' C45' -4(7) . . . . ?
C44' C45' C46' C41' 1(6) . . . . ?
C43' C44' O3' C47' 159(4) . . . . ?
C45' C44' O3' C47' -23(5) . . . . ?
C44' O3' C47' C48' -117(4) . . . . ?
O3' C47' C48' C49' 152(5) . . . . ?
C47' C48' C49' C50' -155(4) . . . . ?
C1 C20 C51 C52 -130.2(7) . . . . ?
C19 C20 C51 C52 52.0(10) . . . . ?
C1 C20 C51 C56 50.2(9) . . . . ?
C19 C20 C51 C56 -127.7(7) . . . . ?
C56 C51 C52 C53 -0.1(10) . . . . ?
C20 C51 C52 C53 -179.8(6) . . . . ?
C51 C52 C53 C54 0.1(11) . . . . ?
C52 C53 C54 C55 0.5(12) . . . . ?
C52 C53 C54 O4 -178.2(7) . . . . ?
C53 C54 C55 C56 -1.2(12) . . . . ?
O4 C54 C55 C56 177.4(8) . . . . ?
C54 C55 C56 C51 1.2(12) . . . . ?
C52 C51 C56 C55 -0.5(11) . . . . ?
C20 C51 C56 C55 179.2(7) . . . . ?
O4 C57 C58 C59 79.7(15) . . . . ?
C57 C58 C59 C60 -179.2(13) . . . . ?
C20 C1 N1 C4 176.6(6) . . . . ?
C2 C1 N1 C4 -3.2(7) . . . . ?
C3 C4 N1 C1 3.1(7) . . . . ?
C5 C4 N1 C1 -174.5(6) . . . . ?
C8 C9 N2 C6 -1.6(8) . . . . ?
C10 C9 N2 C6 -179.0(6) . . . . ?
C5 C6 N2 C9 -177.6(7) . . . . ?
C7 C6 N2 C9 2.0(7) . . . . ?
C15 C14 N3 C11 -178.2(17) . . . . ?
C13 C14 N3 C11 1.6(7) . . . . ?
C15' C14 N3 C11 -177(3) . . . . ?
C10 C11 N3 C14 174.9(7) . . . . ?
C12 C11 N3 C14 -1.6(8) . . . . ?
C18 C19 N4 C16 -0.8(8) . . . . ?
C20 C19 N4 C16 -179.8(7) . . . . ?
C15 C16 N4 C19 179.9(16) . . . . ?
C17 C16 N4 C19 0.9(8) . . . . ?
C15' C16 N4 C19 -175(3) . . . . ?
C28 C27 O1 C24 -179.9(14) . . . . ?
C23 C24 O1 C27 164.4(19) . . . . ?
C25 C24 O1 C27 -15(2) . . . . ?
C35 C34 O2 C37 -176.8(10) . . . . ?
C33 C34 O2 C37 1.2(14) . . . . ?
C38 C37 O2 C34 -178.8(9) . . . . ?
C55 C54 O4 C57 16.7(14) . . . . ?
C53 C54 O4 C57 -164.7(9) . . . . ?
C58 C57 O4 C54 -176.2(10) . . . . ?
C66 C61 C62 C63 1.6(12) . . . . ?
N5 C61 C62 C63 -177.9(8) . . . . ?
C61 C62 C63 C64 0.4(13) . . . . ?
C61 C62 C63 N6 -176.1(9) . . . . ?
C62 C63 C64 C65 -0.1(14) . . . . ?
N6 C63 C64 C65 176.3(10) . . . . ?
C63 C64 C65 N7 178.9(8) . . . . ?
C63 C64 C65 C66 -2.1(14) . . . . ?
C62 C61 C66 O11 173.1(7) . . . . ?
N5 C61 C66 O11 -7.5(10) . . . . ?
C62 C61 C66 C65 -3.3(10) . . . . ?
N5 C61 C66 C65 176.2(7) . . . . ?
C64 C65 C66 O11 -172.7(8) . . . . ?
N7 C65 C66 O11 6.3(11) . . . . ?
C64 C65 C66 C61 3.6(11) . . . . ?
N7 C65 C66 C61 -177.4(7) . . . . ?
C62 C61 N5 O5 129.0(8) . . . . ?
C66 C61 N5 O5 -50.5(10) . . . . ?
C62 C61 N5 O6 -54.5(11) . . . . ?
C66 C61 N5 O6 126.0(9) . . . . ?
C62 C63 N6 O7 0.3(18) . . . . ?
C64 C63 N6 O7 -176.2(12) . . . . ?
C62 C63 N6 O8 178.3(13) . . . . ?
C64 C63 N6 O8 1.8(19) . . . . ?
C64 C65 N7 O9 30.9(13) . . . . ?
C66 C65 N7 O9 -148.3(10) . . . . ?
C64 C65 N7 O10 -144.8(9) . . . . ?
C66 C65 N7 O10 36.1(11) . . . . ?
C72 C67 C68 C69 3.4(11) . . . . ?
N8 C67 C68 C69 -177.8(7) . . . . ?
C67 C68 C69 C70 0.0(12) . . . . ?
C67 C68 C69 N9 -178.1(7) . . . . ?
C68 C69 C70 C71 -0.7(12) . . . . ?
N9 C69 C70 C71 177.3(8) . . . . ?
C69 C70 C71 C72 -1.9(13) . . . . ?
C69 C70 C71 N10 175.7(9) . . . . ?
C70 C71 C72 O18 -173.3(8) . . . . ?
N10 C71 C72 O18 9.1(12) . . . . ?
C70 C71 C72 C67 4.5(11) . . . . ?
N10 C71 C72 C67 -173.1(8) . . . . ?
C68 C67 C72 O18 172.4(7) . . . . ?
N8 C67 C72 O18 -6.4(10) . . . . ?
C68 C67 C72 C71 -5.3(10) . . . . ?
N8 C67 C72 C71 175.9(6) . . . . ?
C68 C67 N8 O12 151.2(7) . . . . ?
C72 C67 N8 O12 -29.8(10) . . . . ?
C68 C67 N8 O13 -30.2(10) . . . . ?
C72 C67 N8 O13 148.7(7) . . . . ?
C70 C69 N9 O15 4.8(13) . . . . ?
C68 C69 N9 O15 -177.1(9) . . . . ?
C70 C69 N9 O14 -176.6(9) . . . . ?
C68 C69 N9 O14 1.5(13) . . . . ?
C70 C71 N10 O17 -140.4(12) . . . . ?
C72 C71 N10 O17 37.4(16) . . . . ?
C70 C71 N10 O16 59.8(14) . . . . ?
C72 C71 N10 O16 -122.4(11) . . . . ?

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
C3 H3 O7 0.93 2.57 3.485(11) 167.3 3_745
C8 H8 O15 0.93 2.50 3.404(12) 163.8 2_565
C47' H47D O8 0.97 2.32 3.11(5) 138.6 4_674
C58 H58A O14 0.97 2.55 3.304(15) 134.2 4_665
N1 H1 N2 0.89(3) 2.67(7) 3.028(8) 105(5) .
N1 H1 O11 0.89(3) 1.96(3) 2.848(7) 173(7) .
N2 H2A O12 0.90(3) 2.58(8) 2.845(8) 98(6) .
N2 H2A O18 0.90(3) 1.97(3) 2.859(8) 168(8) .
N3 H3A N4 0.92(3) 2.58(7) 3.003(8) 109(5) .
N3 H3A O11 0.92(3) 2.01(3) 2.913(7) 168(7) .
N4 H4A O18 0.89(3) 2.08(4) 2.927(8) 159(6) .

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.055

