# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
L.Miranda
M.-A.Cano-Herrera
_publ_contact_author_name        'Miranda, Luis'
_publ_contact_author_email       lmiranda@servidor.unam.mx

data_144mgl11
_database_code_depnum_ccdc_archive 'CCDC 831117'
#TrackingRef '- 144MGL11-edited.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_absolute_configuration syn

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C26 H32 N4 O6'

_chemical_formula_sum            'C26 H32 N4 O6'

_chemical_formula_weight         496.56

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic

_symmetry_space_group_name_H-M   'P 21 21 21'

_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   12.5407(19)

_cell_length_b                   13.946(2)

_cell_length_c                   15.358(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     2686.0(7)

_cell_formula_units_Z            4

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    2550

_cell_measurement_theta_min      2.56

_cell_measurement_theta_max      17.88

_exptl_crystal_description       Prism

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.08

_exptl_crystal_size_min          0.06

_exptl_crystal_density_meas      .

_exptl_crystal_density_diffrn    1.228

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1056

_exptl_absorpt_coefficient_mu    0.088

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9774

_exptl_absorpt_correction_T_max  0.9947

_exptl_absorpt_process_details   'sadabs,Sheldrick, G. M. (1996)'

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      298(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  
'Bruker Smart APEX AXS CCD area detector 01-670'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 0.83

_diffrn_reflns_number            30038

_diffrn_reflns_av_R_equivalents  0.1358

_diffrn_reflns_av_sigmaI/netI    0.0934

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -18

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         1.97

_diffrn_reflns_theta_max         25.40

_reflns_number_total             4950

_reflns_number_gt                2539

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'

_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'

_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'

_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_solved_by                       'Simon Hernandez-Ortega'

_refine_special_details          
;
Absolute configuration has not been established by anomalous dispersion
effects in diffraction measurements on the crystal. 2155 Friedel pairs
were merged in refinement process.

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^)+(0.0422P)^2^+1.1838P] 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, 2155 Friedel pairs were merged'

_refine_ls_abs_structure_Flack   ?

_refine_ls_number_reflns         4950

_refine_ls_number_parameters     353

_refine_ls_number_restraints     43

_refine_ls_R_factor_all          0.1723

_refine_ls_R_factor_gt           0.0812

_refine_ls_wR_factor_ref         0.1599

_refine_ls_wR_factor_gt          0.1295

_refine_ls_goodness_of_fit_ref   1.046

_refine_ls_restrained_S_all      1.043

_refine_ls_shift/su_max          0.000

_refine_ls_shift/su_mean         0.000

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

O1 O 0.1557(4) 0.9469(3) 0.2864(3) 0.1012(15) Uani 1 1 d . B .
O3 O 0.3316(3) 0.8280(3) 0.2096(2) 0.0718(11) Uani 1 1 d . . .
O4 O -0.0198(3) 0.8040(3) 0.0633(3) 0.0840(13) Uani 1 1 d . . .
O5 O 0.1703(3) 0.3389(3) 0.1247(3) 0.0919(13) Uani 1 1 d DU . .
C15 C 0.0732(16) 0.317(2) 0.173(2) 0.103(6) Uani 0.45(4) 1 d PDU A 1
H15A H 0.0825 0.2574 0.2038 0.155 Uiso 0.45(4) 1 calc PR A 1
H15B H 0.0148 0.3104 0.1328 0.155 Uiso 0.45(4) 1 calc PR A 1
H15C H 0.0584 0.3672 0.2134 0.155 Uiso 0.45(4) 1 calc PR A 1
C15A C 0.0666(10) 0.2916(15) 0.123(2) 0.101(5) Uani 0.55(4) 1 d PDU A 2
H15D H 0.0690 0.2348 0.1581 0.152 Uiso 0.55(4) 1 calc PR A 2
H15E H 0.0493 0.2744 0.0639 0.152 Uiso 0.55(4) 1 calc PR A 2
H15F H 0.0131 0.3344 0.1450 0.152 Uiso 0.55(4) 1 calc PR A 2
O6 O 0.3588(3) 0.3938(3) 0.0882(3) 0.0788(11) Uani 1 1 d . A .
C1 C 0.1735(4) 0.8561(3) 0.1243(3) 0.0514(13) Uani 1 1 d . . .
H1 H 0.1033 0.8629 0.1518 0.062 Uiso 1 1 calc R . .
N2 N 0.1580(3) 0.7989(3) 0.0454(2) 0.0472(10) Uani 1 1 d . . .
C3 C 0.2528(4) 0.7635(3) -0.0002(3) 0.0542(13) Uani 1 1 d . . .
H3A H 0.3038 0.7398 0.0421 0.065 Uiso 1 1 calc R . .
H3B H 0.2860 0.8161 -0.0315 0.065 Uiso 1 1 calc R . .
C4 C 0.2256(4) 0.6838(3) -0.0641(3) 0.0541(13) Uani 1 1 d . A .
H4 H 0.2865 0.6746 -0.1032 0.065 Uiso 1 1 calc R . .
N5 N 0.1352(3) 0.7179(3) -0.1156(3) 0.0630(12) Uani 1 1 d . . .
C6 C 0.0404(4) 0.7159(4) -0.0590(4) 0.0635(15) Uani 1 1 d . . .
H6 H -0.0194 0.7430 -0.0918 0.076 Uiso 1 1 calc R . .
C7 C 0.0575(4) 0.7770(4) 0.0206(4) 0.0591(15) Uani 1 1 d . . .
C8 C 0.0087(4) 0.6149(4) -0.0297(4) 0.0725(17) Uani 1 1 d . . .
H8A H -0.0436 0.6195 0.0166 0.087 Uiso 1 1 calc R . .
H8B H -0.0239 0.5812 -0.0781 0.087 Uiso 1 1 calc R . .
C9 C 0.1037(4) 0.5589(4) 0.0021(4) 0.0584(15) Uani 1 1 d . A .
C10 C 0.0894(4) 0.4737(4) 0.0487(4) 0.0643(16) Uani 1 1 d . . .
H10 H 0.0208 0.4523 0.0607 0.077 Uiso 1 1 calc R A .
C11 C 0.1746(5) 0.4219(4) 0.0766(4) 0.0654(16) Uani 1 1 d . A .
C12 C 0.2787(4) 0.4522(4) 0.0584(4) 0.0556(14) Uani 1 1 d . . .
C13 C 0.2918(4) 0.5355(3) 0.0129(3) 0.0550(14) Uani 1 1 d . A .
H13 H 0.3606 0.5565 0.0007 0.066 Uiso 1 1 calc R . .
C14 C 0.2055(4) 0.5903(3) -0.0159(3) 0.0495(13) Uani 1 1 d . . .
C16 C 0.4662(4) 0.4222(5) 0.0707(5) 0.102(2) Uani 1 1 d . . .
H16A H 0.4768 0.4264 0.0089 0.154 Uiso 1 1 calc R A .
H16B H 0.5144 0.3756 0.0946 0.154 Uiso 1 1 calc R . .
H16C H 0.4796 0.4836 0.0967 0.154 Uiso 1 1 calc R . .
C17 C 0.2440(5) 0.7994(4) 0.1884(3) 0.0554(14) Uani 1 1 d . . .
N18 N 0.2018(4) 0.7173(3) 0.2151(3) 0.0720(14) Uani 1 1 d D . .
H18 H 0.1349(18) 0.702(4) 0.199(4) 0.086 Uiso 1 1 d D . .
C19 C 0.2476(6) 0.6511(4) 0.2802(4) 0.084(2) Uani 1 1 d . . .
C20 C 0.2541(6) 0.7035(4) 0.3673(3) 0.111(3) Uani 1 1 d . . .
H20A H 0.2932 0.7621 0.3600 0.166 Uiso 1 1 calc R . .
H20B H 0.2897 0.6636 0.4091 0.166 Uiso 1 1 calc R . .
H20C H 0.1834 0.7177 0.3875 0.166 Uiso 1 1 calc R . .
C21 C 0.3553(7) 0.6153(5) 0.2496(5) 0.127(3) Uani 1 1 d . . .
H21A H 0.3472 0.5825 0.1951 0.191 Uiso 1 1 calc R . .
H21B H 0.3842 0.5721 0.2921 0.191 Uiso 1 1 calc R . .
H21C H 0.4027 0.6688 0.2423 0.191 Uiso 1 1 calc R . .
C22 C 0.1673(8) 0.5689(4) 0.2882(4) 0.139(3) Uani 1 1 d . . .
H22A H 0.0985 0.5944 0.3027 0.208 Uiso 1 1 calc R . .
H22B H 0.1901 0.5256 0.3331 0.208 Uiso 1 1 calc R . .
H22C H 0.1631 0.5352 0.2338 0.208 Uiso 1 1 calc R . .
C23 C 0.2144(4) 0.9560(3) 0.1072(3) 0.0509(13) Uani 1 1 d . . .
C24 C 0.2477(5) 1.0186(4) 0.1725(3) 0.0663(16) Uani 1 1 d . B .
C25 C 0.2889(6) 1.1081(4) 0.1563(4) 0.091(2) Uani 1 1 d . . .
H25 H 0.3110 1.1474 0.2018 0.109 Uiso 1 1 calc R . .
C26 C 0.2966(6) 1.1385(4) 0.0707(5) 0.094(2) Uani 1 1 d . . .
H26 H 0.3244 1.1987 0.0580 0.113 Uiso 1 1 calc R . .
C27 C 0.2638(5) 1.0809(4) 0.0062(4) 0.0779(18) Uani 1 1 d . . .
H27 H 0.2680 1.1020 -0.0511 0.093 Uiso 1 1 calc R . .
C28 C 0.2246(4) 0.9920(4) 0.0233(3) 0.0586(15) Uani 1 1 d . . .
H28 H 0.2037 0.9536 -0.0232 0.070 Uiso 1 1 calc R . .
N29 N 0.2318(6) 0.9944(4) 0.2657(3) 0.0949(19) Uani 1 1 d DU . .
O2 O 0.3066(6) 1.0209(5) 0.3153(3) 0.122(3) Uani 0.880(9) 1 d PDU B 1
O2A O 0.204(4) 1.058(2) 0.319(2) 0.112(7) Uani 0.120(9) 1 d PDU B 2
C30 C 0.1204(5) 0.6669(4) -0.1973(4) 0.0846(19) Uani 1 1 d . . .
H30A H 0.1831 0.6738 -0.2326 0.127 Uiso 1 1 calc R . .
H30B H 0.0601 0.6930 -0.2276 0.127 Uiso 1 1 calc R . .
H30C H 0.1082 0.6001 -0.1856 0.127 Uiso 1 1 calc R . .

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

O1 0.132(4) 0.105(4) 0.067(3) -0.005(3) 0.030(3) -0.015(3)
O3 0.075(3) 0.067(3) 0.073(3) 0.022(2) -0.012(2) 0.005(2)
O4 0.043(2) 0.108(3) 0.102(3) -0.025(3) 0.004(2) 0.009(2)
O5 0.079(3) 0.065(3) 0.132(4) 0.023(3) 0.016(3) 0.001(2)
C15 0.092(9) 0.083(11) 0.135(14) 0.017(11) 0.027(9) -0.003(8)
C15A 0.099(6) 0.069(9) 0.134(13) 0.028(10) 0.022(9) -0.020(6)
O6 0.070(3) 0.067(2) 0.099(3) 0.004(2) -0.003(2) 0.010(2)
C1 0.054(3) 0.050(3) 0.050(3) 0.003(3) 0.006(3) 0.010(3)
N2 0.044(2) 0.050(2) 0.048(2) -0.003(2) 0.008(2) 0.003(2)
C3 0.051(3) 0.054(3) 0.057(3) -0.003(3) -0.001(3) 0.005(3)
C4 0.050(3) 0.054(3) 0.058(3) -0.012(3) 0.001(3) 0.002(3)
N5 0.052(3) 0.074(3) 0.063(3) -0.016(3) -0.008(2) 0.002(3)
C6 0.052(3) 0.062(4) 0.076(4) -0.008(3) -0.006(3) 0.003(3)
C7 0.047(3) 0.055(4) 0.076(4) 0.001(3) -0.012(3) 0.012(3)
C8 0.052(3) 0.071(4) 0.095(4) -0.013(3) -0.005(3) 0.001(3)
C9 0.044(3) 0.056(4) 0.075(4) -0.017(3) -0.005(3) -0.003(3)
C10 0.048(3) 0.052(3) 0.093(5) -0.016(3) 0.008(3) -0.007(3)
C11 0.073(4) 0.045(3) 0.077(4) -0.011(3) 0.001(3) 0.002(3)
C12 0.049(3) 0.047(3) 0.071(4) -0.018(3) 0.000(3) 0.006(3)
C13 0.049(3) 0.052(3) 0.064(4) -0.025(3) 0.004(3) -0.007(3)
C14 0.040(3) 0.051(3) 0.057(3) -0.018(3) -0.006(3) 0.002(3)
C16 0.052(4) 0.106(5) 0.149(7) 0.014(5) 0.001(4) 0.018(4)
C17 0.071(4) 0.047(4) 0.049(3) 0.001(3) -0.002(3) 0.002(3)
N18 0.103(4) 0.054(3) 0.059(3) 0.013(3) -0.007(3) -0.017(3)
C19 0.153(7) 0.052(4) 0.047(3) 0.003(3) 0.000(4) 0.008(4)
C20 0.209(8) 0.069(4) 0.055(4) -0.008(3) -0.020(5) 0.005(5)
C21 0.208(9) 0.077(5) 0.096(5) 0.003(4) -0.013(6) 0.054(6)
C22 0.264(11) 0.066(4) 0.087(5) 0.017(4) -0.018(6) -0.055(6)
C23 0.058(3) 0.040(3) 0.055(3) -0.004(3) -0.003(3) 0.005(3)
C24 0.099(4) 0.050(4) 0.050(4) 0.003(3) 0.002(3) 0.003(3)
C25 0.150(6) 0.048(4) 0.075(4) -0.010(3) 0.002(5) -0.003(4)
C26 0.148(7) 0.045(4) 0.091(5) 0.016(4) 0.006(5) -0.012(4)
C27 0.117(5) 0.049(4) 0.068(4) 0.016(3) 0.006(4) 0.012(4)
C28 0.077(4) 0.050(3) 0.050(3) 0.007(3) 0.001(3) 0.014(3)
N29 0.164(6) 0.076(4) 0.044(4) -0.008(3) -0.007(4) -0.019(4)
O2 0.181(7) 0.126(5) 0.057(3) -0.014(3) -0.017(4) -0.036(5)
O2A 0.183(15) 0.092(13) 0.059(12) -0.028(9) -0.013(13) -0.025(13)
C30 0.091(5) 0.096(5) 0.067(4) -0.015(4) -0.014(4) 0.005(4)

_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell esds are taken

into account individually in the estimation of esds in distances, angles

and torsion angles; correlations between esds in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic)

treatment of cell esds is used for estimating esds involving l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

O1 N29 1.204(6) . ?
O3 C17 1.214(6) . ?
O4 C7 1.229(6) . ?
O5 C11 1.374(6) . ?
O5 C15 1.457(9) . ?
O5 C15A 1.459(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
O6 C12 1.371(6) . ?
O6 C16 1.430(6) . ?
C1 N2 1.465(6) . ?
C1 C23 1.508(6) . ?
C1 C17 1.541(6) . ?
C1 H1 0.9800 . ?
N2 C7 1.350(6) . ?
N2 C3 1.466(6) . ?
C3 C4 1.522(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N5 1.461(6) . ?
C4 C14 1.521(6) . ?
C4 H4 0.9800 . ?
N5 C30 1.455(6) . ?
N5 C6 1.472(6) . ?
C6 C7 1.507(7) . ?
C6 C8 1.531(7) . ?
C6 H6 0.9800 . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.378(6) . ?
C9 C10 1.398(7) . ?
C10 C11 1.359(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(7) . ?
C12 C13 1.366(7) . ?
C13 C14 1.396(6) . ?
C13 H13 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N18 1.326(7) . ?
N18 C19 1.477(7) . ?
N18 H18 0.898(10) . ?
C19 C21 1.514(9) . ?
C19 C20 1.527(7) . ?
C19 C22 1.530(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.389(6) . ?
C23 C24 1.394(7) . ?
C24 C25 1.373(8) . ?
C24 N29 1.484(7) . ?
C25 C26 1.385(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.339(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.360(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N29 O2A 1.260(11) . ?
N29 O2 1.263(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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

C11 O5 C15 119.0(10) . . ?
C11 O5 C15A 113.9(9) . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C15A H15D 109.5 . . ?
O5 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
O5 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12 O6 C16 117.6(4) . . ?
N2 C1 C23 113.8(4) . . ?
N2 C1 C17 109.0(4) . . ?
C23 C1 C17 113.0(4) . . ?
N2 C1 H1 106.9 . . ?
C23 C1 H1 106.9 . . ?
C17 C1 H1 106.9 . . ?
C7 N2 C1 118.7(4) . . ?
C7 N2 C3 123.1(4) . . ?
C1 N2 C3 118.1(4) . . ?
N2 C3 C4 111.8(4) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N5 C4 C14 114.5(4) . . ?
N5 C4 C3 106.5(4) . . ?
C14 C4 C3 110.5(4) . . ?
N5 C4 H4 108.4 . . ?
C14 C4 H4 108.4 . . ?
C3 C4 H4 108.4 . . ?
C30 N5 C4 114.0(4) . . ?
C30 N5 C6 113.3(4) . . ?
C4 N5 C6 107.5(4) . . ?
N5 C6 C7 110.7(4) . . ?
N5 C6 C8 113.6(4) . . ?
C7 C6 C8 108.6(5) . . ?
N5 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C8 C6 H6 107.9 . . ?
O4 C7 N2 121.1(5) . . ?
O4 C7 C6 119.6(5) . . ?
N2 C7 C6 119.3(5) . . ?
C9 C8 C6 111.5(4) . . ?
C9 C8 H8A 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 119.4(5) . . ?
C14 C9 C8 120.2(5) . . ?
C10 C9 C8 120.4(5) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 O5 125.9(5) . . ?
C10 C11 C12 120.6(5) . . ?
O5 C11 C12 113.5(5) . . ?
C13 C12 O6 126.0(5) . . ?
C13 C12 C11 118.1(5) . . ?
O6 C12 C11 116.0(5) . . ?
C12 C13 C14 122.3(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C13 118.7(5) . . ?
C9 C14 C4 121.5(5) . . ?
C13 C14 C4 119.7(4) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 N18 124.2(5) . . ?
O3 C17 C1 121.5(5) . . ?
N18 C17 C1 114.3(5) . . ?
C17 N18 C19 126.4(5) . . ?
C17 N18 H18 120(4) . . ?
C19 N18 H18 113(4) . . ?
N18 C19 C21 110.1(5) . . ?
N18 C19 C20 108.3(5) . . ?
C21 C19 C20 112.4(6) . . ?
N18 C19 C22 105.5(6) . . ?
C21 C19 C22 111.4(6) . . ?
C20 C19 C22 108.8(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 114.5(5) . . ?
C28 C23 C1 121.8(5) . . ?
C24 C23 C1 123.7(5) . . ?
C25 C24 C23 123.5(5) . . ?
C25 C24 N29 115.6(5) . . ?
C23 C24 N29 120.8(5) . . ?
C24 C25 C26 118.4(6) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 122.8(5) . . ?
C27 C28 H28 118.6 . . ?
C23 C28 H28 118.6 . . ?
O1 N29 O2A 90(2) . . ?
O1 N29 O2 126.2(6) . . ?
O2A N29 O2 67(2) . . ?
O1 N29 C24 119.0(6) . . ?
O2A N29 C24 120.4(19) . . ?
O2 N29 C24 114.5(6) . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.40

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.296

_refine_diff_density_min         -0.137

_refine_diff_density_rms         0.036