# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) 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
'Zhiyuan Chen'
'Chao Ye'
'Liang Gao'
'Jie Wu'
_publ_contact_author_name        'Wu, Jie'
_publ_contact_author_email       'jie wu@fudan.edu.cn'

data_a01228c
_database_code_depnum_ccdc_archive 'CCDC 815165'
#TrackingRef '- a01228c.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32.50 H32 N2 O5.50 S'
_chemical_formula_weight         570.66

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'
S S 0.1246 0.1234 '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                   24.277(10)
_cell_length_b                   10.347(4)
_cell_length_c                   23.279(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.370(5)
_cell_angle_gamma                90.00
_cell_volume                     5769(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    963
_cell_measurement_theta_min      2.144
_cell_measurement_theta_max      24.412

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9781
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11615
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5070
_reflns_number_gt                3258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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.
The hydrogen atoms of the methanol solvent molecule did't be located due to
the disorder over a symmetry site (at half occupancy).
;

_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^)+(0.1225P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5070
_refine_ls_number_parameters     382
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
S1 S 0.80977(3) 0.36527(7) 0.61128(3) 0.0513(3) Uani 1 1 d . . .
N1 N 0.77462(10) 0.2426(2) 0.62730(11) 0.0529(7) Uani 1 1 d . . .
N2 N 0.76483(10) 0.0424(2) 0.66260(10) 0.0459(6) Uani 1 1 d . . .
O1 O 0.83313(10) 0.4380(2) 0.66199(10) 0.0651(6) Uani 1 1 d . . .
O2 O 0.84814(10) 0.3313(2) 0.57283(11) 0.0693(7) Uani 1 1 d . . .
O4 O 0.76956(10) 0.1575(2) 0.78130(10) 0.0711(7) Uani 1 1 d . . .
C1 C 0.75532(13) 0.4562(3) 0.57168(13) 0.0489(8) Uani 1 1 d . . .
C2 C 0.75534(16) 0.5884(3) 0.57749(15) 0.0647(9) Uani 1 1 d . . .
H2 H 0.7832 0.6290 0.6034 0.078 Uiso 1 1 calc R . .
C3 C 0.71412(18) 0.6600(4) 0.54496(16) 0.0772(11) Uani 1 1 d . . .
H3 H 0.7143 0.7492 0.5496 0.093 Uiso 1 1 calc R . .
C4 C 0.67260(16) 0.6041(4) 0.50566(15) 0.0653(9) Uani 1 1 d . . .
C5 C 0.67422(15) 0.4713(4) 0.49959(16) 0.0671(9) Uani 1 1 d . . .
H5 H 0.6473 0.4312 0.4725 0.081 Uiso 1 1 calc R . .
C6 C 0.71429(14) 0.3973(3) 0.53222(15) 0.0597(9) Uani 1 1 d . . .
H6 H 0.7139 0.3079 0.5279 0.072 Uiso 1 1 calc R . .
C7 C 0.62742(18) 0.6842(5) 0.47102(19) 0.0947(14) Uani 1 1 d . . .
H7A H 0.6174 0.7533 0.4948 0.142 Uiso 1 1 calc R . .
H7B H 0.5953 0.6310 0.4584 0.142 Uiso 1 1 calc R . .
H7C H 0.6407 0.7195 0.4377 0.142 Uiso 1 1 calc R . .
C8 C 0.70687(12) 0.0466(3) 0.63700(13) 0.0467(7) Uani 1 1 d . . .
C9 C 0.69197(14) 0.0259(3) 0.57824(14) 0.0555(8) Uani 1 1 d . . .
H9 H 0.7194 0.0100 0.5555 0.067 Uiso 1 1 calc R . .
C10 C 0.63694(14) 0.0284(4) 0.55283(14) 0.0622(9) Uani 1 1 d . . .
H10 H 0.6273 0.0168 0.5128 0.075 Uiso 1 1 calc R . .
C11 C 0.59596(13) 0.0482(3) 0.58643(15) 0.0566(8) Uani 1 1 d . . .
C12 C 0.61001(14) 0.0708(3) 0.64471(15) 0.0629(9) Uani 1 1 d . . .
H12 H 0.5825 0.0866 0.6673 0.075 Uiso 1 1 calc R . .
C13 C 0.66579(14) 0.0700(3) 0.66984(14) 0.0583(8) Uani 1 1 d . . .
H13 H 0.6756 0.0855 0.7095 0.070 Uiso 1 1 calc R . .
C14 C 0.79814(12) 0.1421(3) 0.65510(12) 0.0472(7) Uani 1 1 d . . .
C15 C 0.85891(13) 0.1309(3) 0.67869(15) 0.0564(8) Uani 1 1 d . . .
H15A H 0.8660 0.1724 0.7165 0.068 Uiso 1 1 calc R . .
H15B H 0.8798 0.1776 0.6532 0.068 Uiso 1 1 calc R . .
C16 C 0.88028(13) -0.0053(3) 0.68494(13) 0.0515(8) Uani 1 1 d . . .
C17 C 0.93509(14) -0.0344(4) 0.68270(15) 0.0650(9) Uani 1 1 d . . .
H17 H 0.9598 0.0317 0.6774 0.078 Uiso 1 1 calc R . .
C18 C 0.95404(16) -0.1599(4) 0.68825(17) 0.0737(10) Uani 1 1 d . . .
H18 H 0.9914 -0.1780 0.6875 0.088 Uiso 1 1 calc R . .
C19 C 0.91762(16) -0.2584(4) 0.69499(15) 0.0717(10) Uani 1 1 d . . .
H19 H 0.9302 -0.3434 0.6977 0.086 Uiso 1 1 calc R . .
C20 C 0.86225(14) -0.2310(3) 0.69774(13) 0.0585(8) Uani 1 1 d . . .
H20 H 0.8376 -0.2975 0.7026 0.070 Uiso 1 1 calc R . .
C21 C 0.84362(13) -0.1040(3) 0.69323(12) 0.0489(7) Uani 1 1 d . . .
C22 C 0.78406(13) -0.0733(3) 0.69740(13) 0.0494(7) Uani 1 1 d . . .
H22 H 0.7616 -0.1460 0.6797 0.059 Uiso 1 1 calc R . .
C23 C 0.77420(14) -0.0643(3) 0.76088(14) 0.0566(8) Uani 1 1 d . . .
H23A H 0.7344 -0.0693 0.7616 0.068 Uiso 1 1 calc R . .
H23B H 0.7917 -0.1379 0.7823 0.068 Uiso 1 1 calc R . .
C24 C 0.79666(14) 0.0577(3) 0.79093(14) 0.0563(8) Uani 1 1 d . . .
C25 C 0.85150(14) 0.0615(3) 0.82964(14) 0.0554(8) Uani 1 1 d . . .
C26 C 0.88148(17) -0.0475(4) 0.85039(17) 0.0724(10) Uani 1 1 d . . .
H26 H 0.8673 -0.1290 0.8395 0.087 Uiso 1 1 calc R . .
C27 C 0.93153(19) -0.0368(4) 0.88653(19) 0.0871(13) Uani 1 1 d . . .
H27 H 0.9509 -0.1114 0.9000 0.105 Uiso 1 1 calc R . .
C28 C 0.95400(16) 0.0824(4) 0.90350(17) 0.0734(11) Uani 1 1 d . . .
C29 C 0.92485(16) 0.1916(4) 0.88327(18) 0.0778(11) Uani 1 1 d . . .
H29 H 0.9393 0.2730 0.8939 0.093 Uiso 1 1 calc R . .
C30 C 0.87447(15) 0.1801(4) 0.84741(17) 0.0700(10) Uani 1 1 d . . .
H30 H 0.8550 0.2548 0.8345 0.084 Uiso 1 1 calc R . .
C31 C 1.02794(19) 0.2032(6) 0.9605(2) 0.1225(19) Uani 1 1 d . . .
H31A H 1.0387 0.2516 0.9289 0.184 Uiso 1 1 calc R . .
H31B H 1.0602 0.1876 0.9895 0.184 Uiso 1 1 calc R . .
H31C H 1.0009 0.2514 0.9775 0.184 Uiso 1 1 calc R . .
O3 O 0.54229(10) 0.0447(3) 0.55650(12) 0.0800(8) Uani 1 1 d . . .
C32 C 0.49787(16) 0.0697(5) 0.5877(2) 0.0933(14) Uani 1 1 d . . .
H32A H 0.5011 0.1561 0.6029 0.140 Uiso 1 1 calc R . .
H32B H 0.4995 0.0094 0.6193 0.140 Uiso 1 1 calc R . .
H32C H 0.4629 0.0604 0.5621 0.140 Uiso 1 1 calc R . .
O5 O 1.00420(13) 0.0820(3) 0.93907(14) 0.1010(10) Uani 1 1 d . . .
C34 C 0.5449(4) 0.8892(13) 0.8172(4) 0.144(5) Uani 0.50 1 d PD . .
O7 O 0.5303(3) 0.8573(11) 0.7575(4) 0.175(4) Uani 0.50 1 d PD . .

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
S1 0.0587(5) 0.0463(5) 0.0516(5) 0.0021(3) 0.0171(4) -0.0071(3)
N1 0.0590(16) 0.0446(15) 0.0562(16) 0.0040(12) 0.0129(12) -0.0074(12)
N2 0.0494(14) 0.0424(13) 0.0467(14) 0.0035(11) 0.0101(11) -0.0045(11)
O1 0.0745(15) 0.0539(13) 0.0643(15) -0.0033(11) 0.0031(12) -0.0124(11)
O2 0.0754(15) 0.0687(15) 0.0732(16) 0.0114(12) 0.0397(13) 0.0040(12)
O4 0.0825(17) 0.0561(14) 0.0699(16) -0.0070(12) -0.0017(13) 0.0191(12)
C1 0.064(2) 0.0458(17) 0.0399(17) 0.0007(13) 0.0187(15) -0.0050(14)
C2 0.095(3) 0.0476(19) 0.049(2) -0.0001(15) 0.0033(18) -0.0053(18)
C3 0.120(3) 0.052(2) 0.058(2) 0.0016(17) 0.008(2) 0.009(2)
C4 0.079(2) 0.073(2) 0.0462(19) 0.0050(17) 0.0168(17) 0.0103(19)
C5 0.065(2) 0.074(3) 0.063(2) -0.0016(18) 0.0098(18) -0.0050(18)
C6 0.064(2) 0.0535(19) 0.062(2) -0.0044(16) 0.0119(17) -0.0068(16)
C7 0.105(3) 0.106(3) 0.072(3) 0.018(2) 0.008(2) 0.028(3)
C8 0.0523(18) 0.0405(16) 0.0476(18) 0.0012(13) 0.0091(14) -0.0050(13)
C9 0.058(2) 0.063(2) 0.0468(19) 0.0032(15) 0.0140(15) -0.0024(16)
C10 0.064(2) 0.082(2) 0.0391(18) -0.0002(16) 0.0058(16) -0.0046(18)
C11 0.056(2) 0.057(2) 0.056(2) 0.0011(15) 0.0041(16) -0.0015(15)
C12 0.055(2) 0.076(2) 0.059(2) -0.0081(17) 0.0138(16) 0.0011(17)
C13 0.061(2) 0.069(2) 0.0444(18) -0.0112(16) 0.0083(15) -0.0025(16)
C14 0.0536(18) 0.0455(17) 0.0441(17) -0.0027(14) 0.0127(14) -0.0058(14)
C15 0.0538(19) 0.0523(19) 0.063(2) 0.0025(15) 0.0085(15) -0.0081(15)
C16 0.0524(19) 0.0572(19) 0.0439(17) -0.0014(14) 0.0047(14) -0.0010(15)
C17 0.053(2) 0.080(3) 0.061(2) -0.0022(18) 0.0070(16) -0.0044(18)
C18 0.059(2) 0.092(3) 0.068(2) 0.004(2) 0.0067(18) 0.018(2)
C19 0.081(3) 0.071(2) 0.063(2) 0.0059(19) 0.0115(19) 0.025(2)
C20 0.074(2) 0.0548(19) 0.0463(18) 0.0021(15) 0.0079(15) 0.0055(17)
C21 0.0582(19) 0.0527(18) 0.0354(16) -0.0008(13) 0.0066(13) 0.0030(15)
C22 0.0599(19) 0.0380(16) 0.0507(18) 0.0004(13) 0.0101(14) -0.0039(14)
C23 0.066(2) 0.0512(19) 0.055(2) 0.0072(15) 0.0181(16) 0.0011(15)
C24 0.073(2) 0.0524(19) 0.0462(19) 0.0036(14) 0.0173(16) 0.0071(17)
C25 0.069(2) 0.0516(19) 0.0484(18) 0.0016(14) 0.0185(16) 0.0093(16)
C26 0.089(3) 0.058(2) 0.067(2) 0.0008(17) 0.003(2) 0.0170(19)
C27 0.099(3) 0.076(3) 0.083(3) 0.002(2) 0.003(2) 0.034(2)
C28 0.067(2) 0.092(3) 0.062(2) 0.000(2) 0.0136(19) 0.016(2)
C29 0.078(3) 0.067(2) 0.087(3) -0.003(2) 0.008(2) 0.003(2)
C30 0.075(2) 0.054(2) 0.079(3) 0.0025(18) 0.005(2) 0.0079(18)
C31 0.076(3) 0.166(6) 0.117(4) -0.031(4) -0.008(3) 0.002(3)
O3 0.0536(15) 0.114(2) 0.0691(16) -0.0028(15) -0.0003(12) 0.0016(14)
C32 0.052(2) 0.124(4) 0.102(3) -0.002(3) 0.005(2) 0.006(2)
O5 0.079(2) 0.122(3) 0.096(2) -0.0060(19) -0.0034(16) 0.0251(18)
C34 0.076(6) 0.157(11) 0.182(13) -0.058(10) -0.025(7) 0.041(7)
O7 0.137(7) 0.260(11) 0.110(6) -0.024(7) -0.032(5) 0.102(6)

_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
S1 O1 1.437(2) . ?
S1 O2 1.437(2) . ?
S1 N1 1.607(3) . ?
S1 C1 1.756(3) . ?
N1 C14 1.306(4) . ?
N2 C14 1.340(4) . ?
N2 C8 1.437(4) . ?
N2 C22 1.478(4) . ?
O4 C24 1.226(4) . ?
C1 C2 1.374(4) . ?
C1 C6 1.382(4) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 C7 1.501(5) . ?
C5 C6 1.368(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C13 1.373(4) . ?
C8 C9 1.374(4) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(5) . ?
C11 O3 1.374(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.492(4) . ?
C15 C16 1.501(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.373(4) . ?
C16 C21 1.389(4) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.499(4) . ?
C22 C23 1.538(5) . ?
C22 H22 0.9800 . ?
C23 C24 1.502(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.482(5) . ?
C25 C30 1.383(5) . ?
C25 C26 1.386(5) . ?
C26 C27 1.365(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9300 . ?
C28 O5 1.357(5) . ?
C28 C29 1.376(5) . ?
C29 C30 1.369(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O5 1.435(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 C32 1.419(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 O7 1.415(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 S1 O2 115.53(15) . . ?
O1 S1 N1 112.13(14) . . ?
O2 S1 N1 111.96(14) . . ?
O1 S1 C1 108.26(14) . . ?
O2 S1 C1 108.24(15) . . ?
N1 S1 C1 99.32(14) . . ?
C14 N1 S1 122.5(2) . . ?
C14 N2 C8 119.6(2) . . ?
C14 N2 C22 123.5(3) . . ?
C8 N2 C22 116.9(2) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 S1 119.5(3) . . ?
C6 C1 S1 120.8(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 121.2(4) . . ?
C5 C4 C7 121.6(4) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.0(3) . . ?
C13 C8 N2 121.7(3) . . ?
C9 C8 N2 119.3(3) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 O3 124.9(3) . . ?
C12 C11 C10 120.2(3) . . ?
O3 C11 C10 114.9(3) . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 121.0(3) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N1 C14 N2 116.9(3) . . ?
N1 C14 C15 124.8(3) . . ?
N2 C14 C15 118.3(3) . . ?
C14 C15 C16 114.4(3) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C21 119.4(3) . . ?
C17 C16 C15 121.6(3) . . ?
C21 C16 C15 119.0(3) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 119.9(3) . . ?
C20 C21 C22 120.1(3) . . ?
C16 C21 C22 120.0(3) . . ?
N2 C22 C21 111.0(2) . . ?
N2 C22 C23 113.2(2) . . ?
C21 C22 C23 112.2(3) . . ?
N2 C22 H22 106.7 . . ?
C21 C22 H22 106.7 . . ?
C23 C22 H22 106.7 . . ?
C24 C23 C22 113.4(3) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O4 C24 C25 119.4(3) . . ?
O4 C24 C23 118.7(3) . . ?
C25 C24 C23 121.9(3) . . ?
C30 C25 C26 117.0(3) . . ?
C30 C25 C24 119.0(3) . . ?
C26 C25 C24 124.0(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 121.3(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
O5 C28 C29 124.9(4) . . ?
O5 C28 C27 116.5(4) . . ?
C29 C28 C27 118.6(4) . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 122.4(3) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 O3 C32 118.2(3) . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 O5 C31 118.7(4) . . ?
C34 O7 O7 108.6(10) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.072