# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_894165
_database_code_depnum_ccdc_archive 'CCDC 894165'
#TrackingRef '894165.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H28 N5 O8), C2 O'
_chemical_formula_sum            'C60 H56 N10 O17'
_chemical_formula_weight         1189.15
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           Tetragonal
_symmetry_space_group_name_H-M   P41212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
_cell_length_a                   13.627(4)
_cell_length_b                   13.627(4)
_cell_length_c                   36.416(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6763(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       Cube
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13930
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   "Empirical''Bruker SADABS V2.10"
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'Bruker SADABS V2.10'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35163
_diffrn_reflns_av_R_equivalents  0.2358
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.26
_reflns_number_total             7129
_reflns_number_gt                3099
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_number_reflns         7129
_refine_ls_number_parameters     405
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2713
_refine_ls_wR_factor_gt          0.2331
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_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
O3 O 0.3533(3) 0.4258(3) -0.04844(8) 0.0529(9) Uani 1 1 d . . .
O1 O 0.5875(4) 0.7447(4) -0.19351(13) 0.0990(16) Uani 1 1 d . . .
O2 O 0.6833(4) 0.6228(4) -0.17523(13) 0.1024(17) Uani 1 1 d . . .
C40 C 0.5675(4) 0.3264(6) -0.02644(17) 0.092(2) Uani 1 1 d . . .
H40A H 0.5513 0.3520 -0.0026 0.139 Uiso 1 1 calc R . .
H40B H 0.6002 0.3761 -0.0406 0.139 Uiso 1 1 calc R . .
H40C H 0.6100 0.2707 -0.0237 0.139 Uiso 1 1 calc R . .
O7 O 0.2943(3) 0.2682(3) 0.19507(9) 0.0719(12) Uani 1 1 d . . .
O5 O 0.0792(4) 0.3781(4) 0.27390(10) 0.0848(14) Uani 1 1 d . . .
O6 O -0.0457(5) 0.4749(6) 0.26800(14) 0.155(3) Uani 1 1 d . . .
N6 N 0.3311(3) 0.2027(3) 0.10083(10) 0.0483(11) Uani 1 1 d D . .
N3 N 0.4077(4) 0.2444(3) -0.02145(11) 0.0545(12) Uani 1 1 d D . .
N4 N 0.2058(3) 0.3136(3) 0.14555(11) 0.0527(12) Uani 1 1 d . . .
O8 O 0.3333(3) 0.1565(3) -0.06562(8) 0.0701(12) Uani 1 1 d . . .
N2 N 0.4699(3) 0.4196(3) -0.09315(10) 0.0523(11) Uani 1 1 d . . .
N1 N 0.3044(3) 0.1480(3) 0.03129(10) 0.0469(10) Uani 1 1 d . . .
C8 C 0.4235(4) 0.3862(4) -0.06255(12) 0.0452(12) Uani 1 1 d . . .
C9 C 0.2914(4) 0.1223(4) -0.00373(13) 0.0513(14) Uani 1 1 d . . .
C10 C 0.2521(4) 0.1005(4) 0.05713(12) 0.0469(13) Uani 1 1 d . . .
C11 C 0.3454(4) 0.1757(4) -0.03322(13) 0.0524(14) Uani 1 1 d . . .
C12 C 0.2663(4) 0.1297(4) 0.09528(12) 0.0461(12) Uani 1 1 d . . .
C13 C 0.4730(4) 0.2949(4) -0.04628(14) 0.0579(15) Uani 1 1 d . . .
H13 H 0.4905 0.2503 -0.0664 0.069 Uiso 1 1 calc R . .
C14 C 0.2825(4) 0.2713(4) 0.16207(12) 0.0512(13) Uani 1 1 d . . .
C15 C 0.2273(5) 0.0452(4) -0.01410(15) 0.0592(15) Uani 1 1 d . . .
H15 H 0.2202 0.0280 -0.0387 0.071 Uiso 1 1 calc R . .
C16 C 0.1124(4) 0.3685(4) 0.20033(13) 0.0544(14) Uani 1 1 d . . .
H16 H 0.1585 0.3400 0.2158 0.065 Uiso 1 1 calc R . .
C17 C 0.3743(4) 0.5703(4) -0.10432(15) 0.0619(15) Uani 1 1 d . . .
H17 H 0.3241 0.5507 -0.0886 0.074 Uiso 1 1 calc R . .
C18 C 0.3626(4) 0.2343(4) 0.13667(12) 0.0521(14) Uani 1 1 d . . .
H18 H 0.4057 0.2907 0.1324 0.062 Uiso 1 1 calc R . .
C19 C 0.4559(4) 0.5112(4) -0.10956(12) 0.0502(13) Uani 1 1 d . . .
C20 C 0.5282(5) 0.5434(4) -0.13308(14) 0.0601(15) Uani 1 1 d . . .
H20 H 0.5827 0.5038 -0.1371 0.072 Uiso 1 1 calc R . .
C21 C 0.1245(4) 0.3629(5) 0.16294(14) 0.0591(15) Uani 1 1 d . . .
C22 C 0.1767(5) -0.0029(4) 0.01222(15) 0.0649(16) Uani 1 1 d . . .
H22 H 0.1351 -0.0543 0.0059 0.078 Uiso 1 1 calc R . .
C23 C 0.0175(6) 0.4258(7) 0.25451(16) 0.085(2) Uani 1 1 d . . .
C24 C 0.4408(5) 0.6899(5) -0.14671(16) 0.0737(18) Uani 1 1 d . . .
H24 H 0.4337 0.7485 -0.1596 0.088 Uiso 1 1 calc R . .
C25 C 0.3688(5) 0.6579(5) -0.12264(17) 0.0779(19) Uani 1 1 d . . .
H25 H 0.3143 0.6977 -0.1188 0.093 Uiso 1 1 calc R . .
C26 C 0.6051(6) 0.6658(5) -0.17436(16) 0.0707(17) Uani 1 1 d . . .
C27 C 0.4272(5) 0.1564(6) 0.15538(16) 0.081(2) Uani 1 1 d . . .
H27A H 0.3916 0.0958 0.1571 0.121 Uiso 1 1 calc R . .
H27B H 0.4448 0.1783 0.1795 0.121 Uiso 1 1 calc R . .
H27C H 0.4856 0.1463 0.1411 0.121 Uiso 1 1 calc R . .
C28 C 0.5224(4) 0.6330(4) -0.15097(14) 0.0576(14) Uani 1 1 d . . .
C29 C 0.1868(4) 0.0240(4) 0.04793(15) 0.0578(14) Uani 1 1 d . . .
H29 H 0.1510 -0.0077 0.0662 0.069 Uiso 1 1 calc R . .
C30 C 0.0330(5) 0.4159(6) 0.21487(15) 0.0704(17) Uani 1 1 d . . .
C31 C 0.0587(5) 0.4087(7) 0.14004(17) 0.095(3) Uani 1 1 d . . .
H31 H 0.0661 0.4044 0.1147 0.114 Uiso 1 1 calc R . .
C32 C -0.0190(6) 0.4615(7) 0.15486(19) 0.113(3) Uani 1 1 d . . .
H32 H -0.0620 0.4948 0.1394 0.135 Uiso 1 1 calc R . .
C33 C 0.6683(7) 0.7829(6) -0.21590(19) 0.112(3) Uani 1 1 d . . .
H33A H 0.7261 0.7890 -0.2010 0.168 Uiso 1 1 calc R . .
H33B H 0.6507 0.8462 -0.2255 0.168 Uiso 1 1 calc R . .
H33C H 0.6810 0.7387 -0.2359 0.168 Uiso 1 1 calc R . .
C34 C 0.0703(7) 0.3880(7) 0.31265(16) 0.116(3) Uani 1 1 d . . .
H34A H 0.0592 0.4557 0.3187 0.174 Uiso 1 1 calc R . .
H34B H 0.1296 0.3659 0.3242 0.174 Uiso 1 1 calc R . .
H34C H 0.0161 0.3492 0.3212 0.174 Uiso 1 1 calc R . .
C35 C -0.0323(6) 0.4647(7) 0.19193(18) 0.099(3) Uani 1 1 d . . .
H35 H -0.0848 0.4994 0.2018 0.119 Uiso 1 1 calc R . .
O9 O 0.2224(3) 0.0903(3) 0.12102(9) 0.0635(11) Uani 1 1 d . . .
C1S O 0.6091(13) 0.3909(13) 0.2500 0.301(9) Uiso 1 2 d S . .
C2S C 0.7032(12) 0.4156(13) 0.2674(4) 0.099(5) Uiso 0.50 1 d P . .
C3S C 0.5375(14) 0.4439(14) 0.2675(4) 0.116(6) Uiso 0.50 1 d P . .
H2A H 0.406(3) 0.260(3) 0.0007(6) 0.035(13) Uiso 1 1 d D . .
H3A H 0.365(3) 0.218(4) 0.0803(9) 0.057(15) Uiso 1 1 d D . .
H1A H 0.207(3) 0.322(3) 0.1214(10) 0.016(9) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O3 0.053(2) 0.061(2) 0.0443(19) 0.0043(17) 0.0128(17) 0.0088(19)
O1 0.108(4) 0.083(3) 0.106(3) 0.050(3) 0.038(3) 0.005(3)
O2 0.110(4) 0.079(3) 0.118(4) 0.020(3) 0.056(3) 0.001(3)
C40 0.043(4) 0.158(7) 0.076(4) 0.032(4) 0.001(3) 0.021(4)
O7 0.080(3) 0.099(3) 0.036(2) 0.000(2) -0.0017(18) 0.018(2)
O5 0.083(3) 0.137(4) 0.034(2) -0.009(2) 0.006(2) 0.005(3)
O6 0.132(5) 0.254(9) 0.080(3) -0.038(4) 0.016(3) 0.092(6)
N6 0.056(3) 0.057(3) 0.032(2) 0.001(2) 0.005(2) -0.001(2)
N3 0.082(3) 0.053(3) 0.028(2) 0.004(2) 0.013(2) 0.006(3)
N4 0.053(3) 0.077(3) 0.028(2) 0.001(2) 0.003(2) 0.006(2)
O8 0.106(3) 0.079(3) 0.0259(19) -0.0053(18) 0.0058(19) 0.011(2)
N2 0.063(3) 0.053(3) 0.041(2) 0.006(2) 0.015(2) 0.005(2)
N1 0.061(3) 0.042(2) 0.037(2) 0.0037(19) 0.002(2) 0.003(2)
C8 0.054(3) 0.046(3) 0.035(3) -0.005(2) 0.003(2) 0.002(3)
C9 0.069(4) 0.046(3) 0.039(3) 0.004(2) -0.001(3) 0.014(3)
C10 0.056(3) 0.048(3) 0.037(3) 0.007(2) 0.008(2) 0.005(3)
C11 0.074(4) 0.042(3) 0.040(3) 0.000(2) 0.010(3) 0.014(3)
C12 0.054(3) 0.044(3) 0.040(3) 0.004(2) 0.010(2) 0.001(3)
C13 0.072(4) 0.063(4) 0.038(3) 0.004(3) 0.017(3) 0.010(3)
C14 0.063(4) 0.062(3) 0.029(3) 0.000(2) -0.004(2) -0.005(3)
C15 0.077(4) 0.048(3) 0.052(3) -0.012(3) -0.005(3) 0.007(3)
C16 0.049(3) 0.076(4) 0.038(3) -0.006(3) 0.002(2) 0.002(3)
C17 0.069(4) 0.051(4) 0.066(4) 0.009(3) 0.011(3) 0.007(3)
C18 0.055(3) 0.064(4) 0.037(3) 0.005(2) 0.000(2) -0.002(3)
C19 0.064(4) 0.046(3) 0.041(3) 0.001(2) 0.009(3) 0.002(3)
C20 0.074(4) 0.061(4) 0.046(3) -0.002(3) 0.003(3) 0.010(3)
C21 0.045(3) 0.084(4) 0.049(3) 0.004(3) -0.004(3) 0.003(3)
C22 0.078(4) 0.059(4) 0.058(3) 0.004(3) -0.008(3) -0.010(3)
C23 0.082(5) 0.130(6) 0.043(3) -0.017(4) 0.007(4) 0.002(5)
C24 0.094(5) 0.052(4) 0.075(4) 0.015(3) 0.008(4) 0.005(4)
C25 0.080(5) 0.062(4) 0.091(5) 0.007(4) 0.022(4) 0.018(4)
C26 0.081(5) 0.065(4) 0.066(4) 0.005(3) 0.025(3) 0.006(4)
C27 0.071(4) 0.108(6) 0.063(4) 0.004(4) -0.003(3) 0.018(4)
C28 0.069(4) 0.052(4) 0.051(3) 0.008(3) 0.006(3) 0.004(3)
C29 0.070(4) 0.049(3) 0.054(3) 0.001(3) 0.001(3) -0.004(3)
C30 0.059(4) 0.104(5) 0.048(3) -0.011(3) 0.006(3) -0.004(4)
C31 0.063(4) 0.165(8) 0.057(4) -0.006(4) 0.011(3) 0.026(5)
C32 0.094(6) 0.176(9) 0.068(4) 0.019(5) 0.013(4) 0.053(6)
C33 0.140(7) 0.098(6) 0.099(5) 0.039(5) 0.059(5) -0.002(5)
C34 0.111(6) 0.189(10) 0.048(4) -0.006(5) 0.006(4) 0.007(6)
C35 0.086(5) 0.153(8) 0.059(4) -0.010(4) 0.010(4) 0.029(5)
O9 0.070(3) 0.075(3) 0.045(2) 0.0116(19) 0.0074(19) -0.012(2)
_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
O3 C8 1.213(6) . ?
O1 C26 1.305(8) . ?
O1 C33 1.466(8) . ?
O2 C26 1.217(8) . ?
C40 C13 1.537(8) . ?
O7 C14 1.213(5) . ?
O5 C23 1.276(8) . ?
O5 C34 1.423(7) . ?
O6 C23 1.196(8) . ?
N6 C12 1.345(6) . ?
N6 C18 1.440(6) . ?
N3 C11 1.335(7) . ?
N3 C13 1.444(7) . ?
N4 C14 1.336(7) . ?
N4 C21 1.442(7) . ?
O8 C11 1.220(5) . ?
N2 C8 1.359(6) . ?
N2 C19 1.397(7) . ?
N1 C9 1.334(6) . ?
N1 C10 1.346(6) . ?
C8 C13 1.534(7) . ?
C9 C15 1.418(7) . ?
C9 C11 1.491(7) . ?
C10 C29 1.411(7) . ?
C10 C12 1.458(7) . ?
C12 O9 1.235(5) . ?
C14 C18 1.517(7) . ?
C15 C22 1.351(8) . ?
C16 C30 1.367(8) . ?
C16 C21 1.374(7) . ?
C17 C25 1.370(8) . ?
C17 C19 1.386(7) . ?
C18 C27 1.539(8) . ?
C19 C20 1.377(7) . ?
C20 C28 1.386(7) . ?
C21 C31 1.375(9) . ?
C22 C29 1.358(7) . ?
C23 C30 1.465(8) . ?
C24 C28 1.365(9) . ?
C24 C25 1.386(8) . ?
C26 C28 1.482(8) . ?
C30 C35 1.390(9) . ?
C31 C32 1.389(10) . ?
C32 C35 1.363(9) . ?
C1S C3S 1.37(2) 8_665 ?
C1S C3S 1.37(2) . ?
C1S C2S 1.470(18) . ?
C1S C2S 1.470(18) 8_665 ?
C3S C3S 1.33(3) 8_665 ?
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
C26 O1 C33 116.9(6) . . ?
C23 O5 C34 116.4(6) . . ?
C12 N6 C18 123.6(4) . . ?
C11 N3 C13 121.7(4) . . ?
C14 N4 C21 127.2(4) . . ?
C8 N2 C19 125.9(4) . . ?
C9 N1 C10 118.2(4) . . ?
O3 C8 N2 124.5(5) . . ?
O3 C8 C13 122.9(4) . . ?
N2 C8 C13 112.5(4) . . ?
N1 C9 C15 122.1(5) . . ?
N1 C9 C11 119.7(5) . . ?
C15 C9 C11 118.3(4) . . ?
N1 C10 C29 121.5(4) . . ?
N1 C10 C12 117.7(5) . . ?
C29 C10 C12 120.8(4) . . ?
O8 C11 N3 123.2(5) . . ?
O8 C11 C9 121.7(5) . . ?
N3 C11 C9 115.2(4) . . ?
O9 C12 N6 121.7(4) . . ?
O9 C12 C10 122.7(5) . . ?
N6 C12 C10 115.6(4) . . ?
N3 C13 C8 110.9(4) . . ?
N3 C13 C40 110.8(4) . . ?
C8 C13 C40 108.9(5) . . ?
O7 C14 N4 124.4(5) . . ?
O7 C14 C18 119.8(5) . . ?
N4 C14 C18 115.6(4) . . ?
C22 C15 C9 119.0(5) . . ?
C30 C16 C21 120.3(5) . . ?
C25 C17 C19 118.9(5) . . ?
N6 C18 C14 116.0(4) . . ?
N6 C18 C27 111.4(5) . . ?
C14 C18 C27 111.8(4) . . ?
C20 C19 C17 118.3(5) . . ?
C20 C19 N2 116.9(5) . . ?
C17 C19 N2 124.8(5) . . ?
C19 C20 C28 122.2(6) . . ?
C16 C21 C31 119.9(5) . . ?
C16 C21 N4 123.6(5) . . ?
C31 C21 N4 116.5(5) . . ?
C15 C22 C29 119.8(5) . . ?
O6 C23 O5 122.1(6) . . ?
O6 C23 C30 124.0(8) . . ?
O5 C23 C30 113.8(7) . . ?
C28 C24 C25 118.0(6) . . ?
C17 C25 C24 122.9(6) . . ?
O2 C26 O1 123.0(6) . . ?
O2 C26 C28 122.5(6) . . ?
O1 C26 C28 114.6(6) . . ?
C24 C28 C20 119.6(5) . . ?
C24 C28 C26 120.9(6) . . ?
C20 C28 C26 119.5(6) . . ?
C22 C29 C10 119.4(5) . . ?
C16 C30 C35 120.0(5) . . ?
C16 C30 C23 122.6(6) . . ?
C35 C30 C23 117.1(6) . . ?
C21 C31 C32 119.8(6) . . ?
C35 C32 C31 120.2(7) . . ?
C32 C35 C30 119.7(7) . . ?
C3S C1S C3S 57.9(18) 8_665 . ?
C3S C1S C2S 119.8(13) 8_665 . ?
C3S C1S C2S 107.4(11) . . ?
C3S C1S C2S 107.4(11) 8_665 8_665 ?
C3S C1S C2S 119.8(13) . 8_665 ?
C2S C1S C2S 126(2) . 8_665 ?
C3S C3S C1S 61.0(9) 8_665 . ?
_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.26
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.111


data_894166
_database_code_depnum_ccdc_archive 'CCDC 894166'
#TrackingRef '894166.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H29 N5 O8) C4 O'
_chemical_formula_sum            'C62 H58 N10 O17'
_chemical_formula_weight         1215.18
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           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
_cell_length_a                   13.5368(6)
_cell_length_b                   13.5368(6)
_cell_length_c                   36.4665(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6682.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       Cube
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   "Empirical''Bruker SADABS V2.10"
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'Bruker SADABS V2.10'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28283
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.19
_reflns_number_total             7415
_reflns_number_gt                5753
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1515P)^2^+1.4528P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(16)
_refine_ls_number_reflns         7415
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.011
_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
N4 N 0.64626(19) 0.8034(2) 0.03070(7) 0.0300(6) Uani 1 1 d . . .
O5 O 0.7640(2) 0.7984(2) 0.19525(6) 0.0474(7) Uani 1 1 d . . .
O2 O 0.92876(17) 0.85088(17) -0.04860(6) 0.0328(5) Uani 1 1 d . . .
N6 N 0.7452(2) 0.9079(2) -0.02156(7) 0.0353(6) Uani 1 1 d . . .
O3 O 0.6565(2) 0.8329(2) -0.06640(6) 0.0478(7) Uani 1 1 d . . .
N2 N 0.6997(2) 0.8326(2) 0.10060(7) 0.0309(6) Uani 1 1 d . . .
O4 O 0.58665(19) 0.72301(19) 0.12098(6) 0.0408(6) Uani 1 1 d . . .
N1 N 0.9227(2) 0.9669(2) -0.09374(8) 0.0333(6) Uani 1 1 d . . .
C9 C 0.8881(2) 0.9220(2) -0.06302(7) 0.0274(6) Uani 1 1 d . . .
C17 C 0.5975(2) 0.7516(3) 0.05601(8) 0.0318(7) Uani 1 1 d . . .
N3 N 0.8103(2) 0.7078(2) 0.14568(7) 0.0347(6) Uani 1 1 d . . .
C27 C 0.8632(3) 0.6143(3) 0.20109(8) 0.0346(7) Uani 1 1 d . . .
H5 H 0.8332 0.6597 0.2166 0.042 Uiso 1 1 calc R . .
C12 C 0.6764(2) 0.8460(3) -0.03354(8) 0.0358(8) Uani 1 1 d . . .
O7 O 0.8735(3) 0.5838(2) 0.27465(6) 0.0567(8) Uani 1 1 d . . .
C14 C 0.5448(3) 0.7265(3) -0.01507(9) 0.0399(8) Uani 1 1 d . . .
H20 H 0.5286 0.7192 -0.0397 0.048 Uiso 1 1 calc R . .
C22 C 0.8579(3) 0.6260(2) 0.16308(8) 0.0356(7) Uani 1 1 d . . .
C18 C 0.6272(2) 0.7674(2) 0.09545(8) 0.0307(7) Uani 1 1 d . . .
C13 C 0.6200(2) 0.7899(3) -0.00433(8) 0.0338(7) Uani 1 1 d . . .
C21 C 0.7674(3) 0.7858(2) 0.16239(8) 0.0327(7) Uani 1 1 d . . .
C10 C 0.7972(3) 0.9714(3) -0.04710(9) 0.0403(8) Uani 1 1 d . . .
H18 H 0.7524 0.9887 -0.0672 0.048 Uiso 1 1 calc R . .
C15 C 0.4944(3) 0.6744(3) 0.01177(10) 0.0443(9) Uani 1 1 d . . .
H21 H 0.4432 0.6320 0.0054 0.053 Uiso 1 1 calc R . .
C16 C 0.5211(3) 0.6861(3) 0.04811(9) 0.0372(8) Uani 1 1 d . . .
H22 H 0.4890 0.6515 0.0666 0.045 Uiso 1 1 calc R . .
C5 C 1.1620(3) 0.8612(3) -0.12445(11) 0.0491(9) Uani 1 1 d . . .
H12 H 1.2009 0.8053 -0.1210 0.059 Uiso 1 1 calc R . .
C6 C 1.0727(3) 0.8693(3) -0.10600(10) 0.0393(8) Uani 1 1 d . . .
H13 H 1.0523 0.8193 -0.0902 0.047 Uiso 1 1 calc R . .
C7 C 1.0137(2) 0.9524(2) -0.11107(8) 0.0321(7) Uani 1 1 d . . .
C8 C 1.0463(3) 1.0259(3) -0.13467(9) 0.0365(7) Uani 1 1 d . . .
H9 H 1.0072 1.0815 -0.1385 0.044 Uiso 1 1 calc R . .
O1 O 1.1269(2) 1.1811(2) -0.17599(8) 0.0603(8) Uani 1 1 d . . .
C23 C 0.9033(4) 0.5573(3) 0.14064(10) 0.0553(12) Uani 1 1 d . . .
H3 H 0.8994 0.5643 0.1153 0.066 Uiso 1 1 calc R . .
O8 O 1.2501(2) 1.0840(3) -0.19435(8) 0.0646(9) Uani 1 1 d . . .
C2 C 1.1688(3) 1.1032(3) -0.17560(10) 0.0437(9) Uani 1 1 d . . .
C28 C 0.9246(4) 0.5196(3) 0.25550(11) 0.0546(11) Uani 1 1 d . . .
C19 C 0.7305(3) 0.8673(3) 0.13676(8) 0.0333(7) Uani 1 1 d . . .
H26 H 0.7870 0.9112 0.1326 0.040 Uiso 1 1 calc R . .
C3 C 1.1359(3) 1.0178(3) -0.15249(9) 0.0401(8) Uani 1 1 d . . .
C4 C 1.1941(3) 0.9354(3) -0.14801(11) 0.0471(9) Uani 1 1 d . . .
H11 H 1.2537 0.9294 -0.1605 0.056 Uiso 1 1 calc R . .
C20 C 0.6504(3) 0.9312(3) 0.15498(10) 0.0495(10) Uani 1 1 d . . .
H27A H 0.6364 0.9872 0.1397 0.074 Uiso 1 1 calc R . .
H27B H 0.6735 0.9535 0.1785 0.074 Uiso 1 1 calc R . .
H27C H 0.5915 0.8928 0.1582 0.074 Uiso 1 1 calc R . .
O6 O 0.9755(4) 0.4565(3) 0.26898(9) 0.1028(17) Uani 1 1 d . . .
C26 C 0.9137(3) 0.5340(3) 0.21521(9) 0.0423(8) Uani 1 1 d . . .
C24 C 0.9543(5) 0.4783(4) 0.15538(12) 0.0700(15) Uani 1 1 d . . .
H2 H 0.9854 0.4332 0.1400 0.084 Uiso 1 1 calc R . .
C25 C 0.9593(4) 0.4664(3) 0.19270(12) 0.0621(13) Uani 1 1 d . . .
H1 H 0.9932 0.4131 0.2027 0.075 Uiso 1 1 calc R . .
C11 C 0.8280(4) 1.0666(3) -0.02717(12) 0.0641(14) Uani 1 1 d . . .
H32A H 0.7701 1.1036 -0.0206 0.096 Uiso 1 1 calc R . .
H32B H 0.8689 1.1057 -0.0430 0.096 Uiso 1 1 calc R . .
H32C H 0.8642 1.0500 -0.0054 0.096 Uiso 1 1 calc R . .
C29 C 0.8853(5) 0.5760(4) 0.31394(10) 0.0797(18) Uani 1 1 d . . .
H7A H 0.8342 0.5344 0.3238 0.120 Uiso 1 1 calc R . .
H7B H 0.8807 0.6404 0.3248 0.120 Uiso 1 1 calc R . .
H7C H 0.9487 0.5478 0.3194 0.120 Uiso 1 1 calc R . .
C1 C 1.2884(4) 1.1626(4) -0.21725(14) 0.0742(15) Uani 1 1 d . . .
H1A H 1.2364 1.1880 -0.2324 0.111 Uiso 1 1 calc R . .
H1B H 1.3405 1.1372 -0.2325 0.111 Uiso 1 1 calc R . .
H1C H 1.3138 1.2146 -0.2020 0.111 Uiso 1 1 calc R . .
H13A H 0.716(3) 0.861(3) 0.0846(10) 0.028(9) Uiso 1 1 d . . .
H15A H 0.897(4) 0.993(4) -0.1046(13) 0.057(17) Uiso 1 1 d . . .
H6A H 0.771(3) 0.899(3) 0.0047(11) 0.042(10) Uiso 1 1 d . . .
H3A H 0.816(2) 0.712(3) 0.1192(10) 0.028(8) Uiso 1 1 d . . .
C3S C 0.7959(8) 0.0880(8) 0.2333(3) 0.068(2) Uiso 0.50 1 d P . .
O3S O 0.3477(15) 0.6960(15) 0.8174(5) 0.206(7) Uiso 0.50 1 d P . .
C1S C 0.8889(6) 0.1111(6) 0.2500 0.105(3) Uiso 1 2 d S . .
C2S C 0.9594(8) 0.0610(8) 0.2323(3) 0.140(3) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N4 0.0271(13) 0.0426(15) 0.0204(11) 0.0033(10) 0.0023(10) 0.0036(11)
O5 0.0668(17) 0.0567(16) 0.0188(10) -0.0009(10) 0.0020(11) 0.0159(14)
O2 0.0376(13) 0.0332(12) 0.0277(11) 0.0042(9) -0.0011(9) 0.0033(10)
N6 0.0318(14) 0.0519(17) 0.0222(12) 0.0089(12) 0.0025(11) 0.0058(13)
O3 0.0500(15) 0.078(2) 0.0152(10) 0.0011(11) -0.0042(10) 0.0156(14)
N2 0.0392(15) 0.0363(15) 0.0172(12) 0.0066(11) 0.0038(11) 0.0010(12)
O4 0.0487(14) 0.0489(15) 0.0249(11) 0.0064(10) 0.0091(10) -0.0084(12)
N1 0.0329(15) 0.0420(16) 0.0252(13) 0.0103(12) 0.0009(11) 0.0060(13)
C9 0.0317(15) 0.0309(15) 0.0195(13) 0.0024(11) -0.0005(11) -0.0009(13)
C17 0.0288(16) 0.0425(18) 0.0240(14) 0.0031(12) 0.0040(12) 0.0036(14)
N3 0.0482(17) 0.0367(15) 0.0192(12) 0.0036(11) -0.0003(11) 0.0040(13)
C27 0.0450(19) 0.0371(18) 0.0217(14) 0.0001(12) -0.0021(13) -0.0007(14)
C12 0.0319(17) 0.057(2) 0.0188(14) 0.0039(14) 0.0001(12) 0.0145(16)
O7 0.093(2) 0.0548(17) 0.0226(12) 0.0079(11) -0.0051(13) 0.0090(16)
C14 0.0353(18) 0.055(2) 0.0299(15) -0.0038(15) -0.0056(13) 0.0054(16)
C22 0.049(2) 0.0341(17) 0.0234(14) 0.0044(13) 0.0001(14) 0.0004(15)
C18 0.0300(16) 0.0364(17) 0.0258(14) 0.0049(13) 0.0045(12) 0.0039(13)
C13 0.0277(16) 0.0472(19) 0.0266(15) 0.0006(13) 0.0001(12) 0.0100(14)
C21 0.0379(17) 0.0373(17) 0.0228(14) 0.0021(12) 0.0038(13) -0.0001(14)
C10 0.0426(19) 0.053(2) 0.0252(15) 0.0149(15) 0.0081(14) 0.0151(16)
C15 0.0358(19) 0.057(2) 0.0400(18) -0.0058(16) -0.0057(15) -0.0023(17)
C16 0.0331(17) 0.046(2) 0.0329(16) 0.0039(14) -0.0010(13) -0.0012(15)
C5 0.042(2) 0.053(2) 0.053(2) 0.0065(18) 0.0090(18) 0.0119(17)
C6 0.0364(18) 0.0398(19) 0.0419(18) 0.0044(15) 0.0034(15) 0.0022(15)
C7 0.0317(17) 0.0371(17) 0.0274(15) 0.0001(12) -0.0002(12) 0.0009(14)
C8 0.0388(18) 0.0416(19) 0.0292(15) 0.0046(14) 0.0032(13) 0.0041(15)
O1 0.0522(17) 0.0597(19) 0.0690(19) 0.0271(15) 0.0134(15) 0.0039(15)
C23 0.097(4) 0.046(2) 0.0235(16) 0.0061(15) 0.0073(19) 0.016(2)
O8 0.0582(18) 0.070(2) 0.0654(18) 0.0269(16) 0.0300(15) 0.0096(16)
C2 0.0371(19) 0.057(2) 0.0368(18) 0.0124(16) 0.0007(15) 0.0026(17)
C28 0.079(3) 0.049(2) 0.0358(19) 0.0067(17) -0.012(2) 0.005(2)
C19 0.0401(18) 0.0372(18) 0.0227(13) 0.0020(12) 0.0009(13) -0.0012(14)
C3 0.0404(19) 0.048(2) 0.0317(16) 0.0046(15) 0.0039(14) -0.0022(16)
C4 0.0381(19) 0.057(2) 0.046(2) 0.0071(17) 0.0093(15) 0.0045(18)
C20 0.074(3) 0.046(2) 0.0285(16) -0.0018(15) 0.0031(17) 0.014(2)
O6 0.174(5) 0.091(3) 0.0436(18) 0.0134(17) -0.023(2) 0.064(3)
C26 0.059(2) 0.0405(19) 0.0274(16) 0.0061(14) -0.0071(16) -0.0014(17)
C24 0.112(4) 0.058(3) 0.040(2) 0.0054(19) 0.009(2) 0.031(3)
C25 0.091(4) 0.052(3) 0.043(2) 0.0133(19) -0.002(2) 0.019(3)
C11 0.107(4) 0.033(2) 0.052(2) 0.0064(17) 0.038(3) 0.010(2)
C29 0.146(6) 0.069(3) 0.0242(19) 0.0055(19) -0.012(3) 0.007(3)
C1 0.069(3) 0.088(4) 0.065(3) 0.041(3) 0.028(2) 0.009(3)
_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
N4 C17 1.334(4) . ?
N4 C13 1.338(4) . ?
O5 C21 1.211(4) . ?
O2 C9 1.227(4) . ?
N6 C12 1.327(5) . ?
N6 C10 1.450(4) . ?
O3 C12 1.241(4) . ?
N2 C18 1.333(4) . ?
N2 C19 1.460(4) . ?
O4 C18 1.236(4) . ?
N1 C9 1.358(4) . ?
N1 C7 1.399(4) . ?
C9 C10 1.516(5) . ?
C17 C16 1.392(5) . ?
C17 C18 1.509(4) . ?
N3 C21 1.351(4) . ?
N3 C22 1.429(4) . ?
C27 C26 1.383(5) . ?
C27 C22 1.397(4) . ?
C12 C13 1.514(5) . ?
O7 C28 1.312(5) . ?
O7 C29 1.445(4) . ?
C14 C15 1.386(5) . ?
C14 C13 1.388(5) . ?
C22 C23 1.383(5) . ?
C21 C19 1.530(4) . ?
C10 C11 1.537(6) . ?
C15 C16 1.383(5) . ?
C5 C6 1.387(5) . ?
C5 C4 1.392(6) . ?
C6 C7 1.391(5) . ?
C7 C8 1.388(5) . ?
C8 C3 1.381(5) . ?
O1 C2 1.198(5) . ?
C23 C24 1.382(6) . ?
O8 C2 1.321(5) . ?
O8 C1 1.449(5) . ?
C2 C3 1.499(5) . ?
C28 O6 1.202(5) . ?
C28 C26 1.490(5) . ?
C19 C20 1.537(5) . ?
C3 C4 1.375(6) . ?
C26 C25 1.376(6) . ?
C24 C25 1.372(6) . ?
C3S C1S 1.433(12) . ?
C1S C2S 1.337(13) . ?
C1S C2S 1.337(13) 8_665 ?
C1S C3S 1.433(12) 8_665 ?
C2S C2S 1.348(19) 8_665 ?
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
C17 N4 C13 117.2(3) . . ?
C12 N6 C10 120.3(3) . . ?
C18 N2 C19 123.4(3) . . ?
C9 N1 C7 127.8(3) . . ?
O2 C9 N1 123.4(3) . . ?
O2 C9 C10 123.1(3) . . ?
N1 C9 C10 113.4(3) . . ?
N4 C17 C16 124.0(3) . . ?
N4 C17 C18 116.9(3) . . ?
C16 C17 C18 119.0(3) . . ?
C21 N3 C22 126.8(3) . . ?
C26 C27 C22 119.0(3) . . ?
O3 C12 N6 124.1(3) . . ?
O3 C12 C13 119.9(3) . . ?
N6 C12 C13 116.0(3) . . ?
C28 O7 C29 114.9(4) . . ?
C15 C14 C13 118.4(3) . . ?
C23 C22 C27 119.2(3) . . ?
C23 C22 N3 117.3(3) . . ?
C27 C22 N3 123.5(3) . . ?
O4 C18 N2 122.9(3) . . ?
O4 C18 C17 122.0(3) . . ?
N2 C18 C17 115.1(3) . . ?
N4 C13 C14 123.3(3) . . ?
N4 C13 C12 118.0(3) . . ?
C14 C13 C12 118.7(3) . . ?
O5 C21 N3 125.0(3) . . ?
O5 C21 C19 119.4(3) . . ?
N3 C21 C19 115.4(2) . . ?
N6 C10 C9 112.2(3) . . ?
N6 C10 C11 109.0(3) . . ?
C9 C10 C11 109.3(3) . . ?
C16 C15 C14 119.3(3) . . ?
C15 C16 C17 117.7(3) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C7 120.0(3) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 N1 117.3(3) . . ?
C6 C7 N1 124.0(3) . . ?
C3 C8 C7 120.9(3) . . ?
C24 C23 C22 120.8(3) . . ?
C2 O8 C1 116.9(4) . . ?
O1 C2 O8 124.2(4) . . ?
O1 C2 C3 123.0(3) . . ?
O8 C2 C3 112.7(4) . . ?
O6 C28 O7 123.7(4) . . ?
O6 C28 C26 123.6(4) . . ?
O7 C28 C26 112.7(3) . . ?
N2 C19 C21 114.4(3) . . ?
N2 C19 C20 111.7(3) . . ?
C21 C19 C20 111.8(3) . . ?
C4 C3 C8 120.8(3) . . ?
C4 C3 C2 121.5(3) . . ?
C8 C3 C2 117.6(3) . . ?
C3 C4 C5 118.7(3) . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 C28 117.2(4) . . ?
C27 C26 C28 121.3(3) . . ?
C25 C24 C23 120.1(4) . . ?
C24 C25 C26 119.5(4) . . ?
C2S C1S C2S 60.5(10) . 8_665 ?
C2S C1S C3S 108.2(7) . . ?
C2S C1S C3S 119.7(7) 8_665 . ?
C2S C1S C3S 119.7(7) . 8_665 ?
C2S C1S C3S 108.2(7) 8_665 8_665 ?
C3S C1S C3S 124.3(12) . 8_665 ?
C1S C2S C2S 59.7(5) . 8_665 ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.106