# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       g0701201@nus.edu.sg
_publ_contact_author_name        'Ong Wei Qiang'
loop_
_publ_author_name
'Huaqiang Zeng'
'Huaiqing Zhao'

data_b041
_database_code_depnum_ccdc_archive 'CCDC 834710'
#TrackingRef 'web_deposit_cif_file_0_OngWeiQiang_1310658534.B041.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H33 N11 O8'
_chemical_formula_weight         759.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2092(10)
_cell_length_b                   13.6899(14)
_cell_length_c                   14.6484(16)
_cell_angle_alpha                90.884(3)
_cell_angle_beta                 99.028(3)
_cell_angle_gamma                103.338(3)
_cell_volume                     1772.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    723
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      23.24

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            12748
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8020
_reflns_number_gt                5302
_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^)+(0.0673P)^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_number_reflns         8020
_refine_ls_number_parameters     549
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.962
_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 0.32456(15) 0.57021(11) 0.41742(9) 0.0279(3) Uani 1 1 d . . .
O2 O 0.80019(15) 0.44830(10) 0.07903(10) 0.0271(3) Uani 1 1 d . . .
O3 O 0.55300(16) 0.76264(10) -0.30511(9) 0.0292(3) Uani 1 1 d . . .
O4 O 0.22372(16) 1.08690(10) -0.02309(10) 0.0301(4) Uani 1 1 d . . .
O5 O 0.37620(16) 0.88250(12) 0.44604(10) 0.0330(4) Uani 1 1 d . . .
O6 O 0.56191(15) 0.81634(10) 0.40441(9) 0.0264(3) Uani 1 1 d . . .
N1 N -0.0350(2) 0.77012(13) 0.08118(13) 0.0277(4) Uani 1 1 d . . .
H1N H 0.029(3) 0.7710(17) 0.0356(17) 0.039(7) Uiso 1 1 d . . .
H2N H -0.105(3) 0.8019(18) 0.0725(17) 0.043(7) Uiso 1 1 d . . .
N2 N 0.12104(17) 0.69721(11) 0.18158(11) 0.0204(4) Uani 1 1 d . . .
N3 N 0.29130(18) 0.62664(12) 0.27078(12) 0.0199(4) Uani 1 1 d . . .
H3N H 0.332(2) 0.6288(15) 0.2232(15) 0.020(6) Uiso 1 1 d . . .
N4 N 0.52195(17) 0.56368(11) 0.22872(11) 0.0183(3) Uani 1 1 d . . .
N5 N 0.65767(18) 0.55586(12) 0.11280(11) 0.0203(4) Uani 1 1 d . . .
H5N H 0.616(2) 0.5996(15) 0.0877(14) 0.020(5) Uiso 1 1 d . . .
N6 N 0.65272(17) 0.62751(11) -0.05511(11) 0.0195(3) Uani 1 1 d . . .
N7 N 0.56003(18) 0.73643(12) -0.15074(12) 0.0222(4) Uani 1 1 d . . .
H7N H 0.523(3) 0.7499(17) -0.1023(17) 0.037(7) Uiso 1 1 d . . .
N8 N 0.39077(17) 0.86257(11) -0.13264(11) 0.0209(4) Uani 1 1 d . . .
N9 N 0.28690(18) 0.93566(13) -0.02579(12) 0.0227(4) Uani 1 1 d . . .
H9N H 0.306(2) 0.8894(16) 0.0111(15) 0.029(6) Uiso 1 1 d . . .
N10 N 0.31816(17) 0.93933(11) 0.16179(11) 0.0194(3) Uani 1 1 d . . .
N11 N 0.41199(19) 0.87305(12) 0.29421(12) 0.0225(4) Uani 1 1 d . . .
H11N H 0.461(3) 0.8508(18) 0.2546(17) 0.041(7) Uiso 1 1 d . . .
C1 C -0.0018(2) 0.73629(13) 0.16700(14) 0.0219(4) Uani 1 1 d . . .
C2 C -0.0911(2) 0.73898(14) 0.23608(15) 0.0246(5) Uani 1 1 d . . .
H2 H -0.1777 0.7664 0.2250 0.030 Uiso 1 1 calc R . .
C3 C -0.0508(2) 0.70135(15) 0.31926(15) 0.0268(5) Uani 1 1 d . . .
H3 H -0.1107 0.7020 0.3664 0.032 Uiso 1 1 calc R . .
C4 C 0.0772(2) 0.66181(15) 0.33650(14) 0.0236(4) Uani 1 1 d . . .
H4 H 0.1067 0.6360 0.3946 0.028 Uiso 1 1 calc R . .
C5 C 0.1586(2) 0.66205(13) 0.26516(13) 0.0192(4) Uani 1 1 d . . .
C6 C 0.3616(2) 0.58249(14) 0.34131(13) 0.0196(4) Uani 1 1 d . . .
C7 C 0.4932(2) 0.54606(13) 0.31459(13) 0.0197(4) Uani 1 1 d . . .
C8 C 0.5737(2) 0.49480(14) 0.37649(14) 0.0218(4) Uani 1 1 d . . .
H8 H 0.5521 0.4852 0.4375 0.026 Uiso 1 1 calc R . .
C9 C 0.6874(2) 0.45793(14) 0.34622(14) 0.0234(4) Uani 1 1 d . . .
H9 H 0.7438 0.4214 0.3866 0.028 Uiso 1 1 calc R . .
C10 C 0.7185(2) 0.47388(14) 0.25856(14) 0.0229(4) Uani 1 1 d . . .
H10 H 0.7954 0.4486 0.2369 0.027 Uiso 1 1 calc R . .
C11 C 0.6326(2) 0.52897(13) 0.20185(13) 0.0181(4) Uani 1 1 d . . .
C12 C 0.7372(2) 0.51684(14) 0.05801(14) 0.0205(4) Uani 1 1 d . . .
C13 C 0.7447(2) 0.56514(14) -0.03329(13) 0.0203(4) Uani 1 1 d . . .
C14 C 0.8453(2) 0.54675(14) -0.08873(14) 0.0231(4) Uani 1 1 d . . .
H14 H 0.9071 0.5011 -0.0717 0.028 Uiso 1 1 calc R . .
C15 C 0.8529(2) 0.59703(15) -0.16982(14) 0.0262(5) Uani 1 1 d . . .
H15 H 0.9230 0.5875 -0.2084 0.031 Uiso 1 1 calc R . .
C16 C 0.7590(2) 0.66093(14) -0.19471(14) 0.0243(4) Uani 1 1 d . . .
H16 H 0.7619 0.6956 -0.2503 0.029 Uiso 1 1 calc R . .
C17 C 0.6590(2) 0.67257(14) -0.13445(14) 0.0210(4) Uani 1 1 d . . .
C18 C 0.5165(2) 0.77811(14) -0.23080(14) 0.0226(4) Uani 1 1 d . . .
C19 C 0.4161(2) 0.84845(14) -0.21918(14) 0.0213(4) Uani 1 1 d . . .
C20 C 0.3591(2) 0.89660(14) -0.29408(14) 0.0241(4) Uani 1 1 d . . .
H20 H 0.3793 0.8849 -0.3544 0.029 Uiso 1 1 calc R . .
C21 C 0.2714(2) 0.96247(15) -0.27759(14) 0.0269(5) Uani 1 1 d . . .
H21 H 0.2298 0.9965 -0.3274 0.032 Uiso 1 1 calc R . .
C22 C 0.2439(2) 0.97910(15) -0.18970(14) 0.0248(5) Uani 1 1 d . . .
H22 H 0.1840 1.0243 -0.1777 0.030 Uiso 1 1 calc R . .
C23 C 0.3076(2) 0.92690(14) -0.11836(14) 0.0214(4) Uani 1 1 d . . .
C24 C 0.2492(2) 1.01214(14) 0.01640(14) 0.0218(4) Uani 1 1 d . . .
C25 C 0.2396(2) 1.00113(14) 0.11731(14) 0.0209(4) Uani 1 1 d . . .
C26 C 0.1565(2) 1.05471(14) 0.15982(14) 0.0243(4) Uani 1 1 d . . .
H26 H 0.1042 1.0985 0.1261 0.029 Uiso 1 1 calc R . .
C27 C 0.1517(2) 1.04281(15) 0.25288(15) 0.0274(5) Uani 1 1 d . . .
H27 H 0.0939 1.0775 0.2839 0.033 Uiso 1 1 calc R . .
C28 C 0.2313(2) 0.98037(15) 0.30046(15) 0.0261(5) Uani 1 1 d . . .
H28 H 0.2281 0.9706 0.3643 0.031 Uiso 1 1 calc R . .
C29 C 0.3169(2) 0.93170(13) 0.25257(14) 0.0202(4) Uani 1 1 d . . .
C30 C 0.4426(2) 0.85933(15) 0.38753(14) 0.0235(4) Uani 1 1 d . . .
C31 C 0.5991(2) 0.79463(17) 0.50112(14) 0.0289(5) Uani 1 1 d . . .
H31A H 0.5260 0.7339 0.5154 0.035 Uiso 1 1 calc R . .
H31B H 0.5932 0.8517 0.5416 0.035 Uiso 1 1 calc R . .
C32 C 0.7568(2) 0.77781(15) 0.51831(13) 0.0241(4) Uani 1 1 d . . .
C33 C 0.8808(2) 0.85335(15) 0.50522(14) 0.0253(4) Uani 1 1 d . . .
H33 H 0.8657 0.9159 0.4836 0.030 Uiso 1 1 calc R . .
C34 C 1.0259(2) 0.83814(15) 0.52341(15) 0.0284(5) Uani 1 1 d . . .
H34 H 1.1096 0.8899 0.5135 0.034 Uiso 1 1 calc R . .
C35 C 1.0494(2) 0.74722(16) 0.55611(15) 0.0303(5) Uani 1 1 d . . .
H35 H 1.1489 0.7369 0.5691 0.036 Uiso 1 1 calc R . .
C36 C 0.9270(2) 0.67195(16) 0.56956(15) 0.0310(5) Uani 1 1 d . . .
H36 H 0.9427 0.6099 0.5922 0.037 Uiso 1 1 calc R . .
C37 C 0.7816(2) 0.68659(15) 0.55009(14) 0.0274(5) Uani 1 1 d . . .
H37 H 0.6981 0.6340 0.5585 0.033 Uiso 1 1 calc R . .
O1W O 0.27949(18) 0.72919(11) 0.03650(11) 0.0299(3) Uani 1 1 d D . .
H1W H 0.258(3) 0.6799(13) -0.0004(15) 0.064(9) Uiso 1 1 d D . .
H2W H 0.236(3) 0.7144(18) 0.0813(11) 0.047(8) Uiso 1 1 d D . .
O2W O 0.5691(2) 0.78392(13) 0.13663(14) 0.0476(5) Uani 1 1 d D . .
H3W H 0.4845(14) 0.7666(18) 0.1036(15) 0.049(8) Uiso 1 1 d D . .
H4W H 0.615(3) 0.8260(17) 0.1050(18) 0.068(10) Uiso 1 1 d 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
O1 0.0332(8) 0.0385(8) 0.0188(8) 0.0095(6) 0.0101(6) 0.0178(7)
O2 0.0310(8) 0.0304(8) 0.0256(8) 0.0026(6) 0.0052(6) 0.0186(7)
O3 0.0368(8) 0.0347(8) 0.0176(8) 0.0012(6) 0.0076(6) 0.0093(7)
O4 0.0388(9) 0.0265(8) 0.0286(9) 0.0059(6) 0.0013(7) 0.0175(7)
O5 0.0290(8) 0.0507(10) 0.0221(8) 0.0025(7) 0.0074(7) 0.0132(7)
O6 0.0253(7) 0.0386(8) 0.0164(7) 0.0052(6) 0.0017(6) 0.0107(6)
N1 0.0244(10) 0.0303(10) 0.0304(11) 0.0043(8) -0.0016(8) 0.0143(8)
N2 0.0196(8) 0.0186(8) 0.0236(9) 0.0009(7) 0.0027(7) 0.0064(7)
N3 0.0216(8) 0.0247(8) 0.0174(9) 0.0047(7) 0.0069(7) 0.0109(7)
N4 0.0186(8) 0.0177(8) 0.0192(9) 0.0024(6) 0.0008(7) 0.0069(6)
N5 0.0200(8) 0.0219(9) 0.0203(9) 0.0038(7) 0.0012(7) 0.0090(7)
N6 0.0189(8) 0.0208(8) 0.0182(9) -0.0007(7) 0.0029(7) 0.0039(7)
N7 0.0260(9) 0.0251(9) 0.0187(9) 0.0017(7) 0.0073(7) 0.0099(7)
N8 0.0210(8) 0.0206(8) 0.0214(9) 0.0035(7) 0.0029(7) 0.0059(7)
N9 0.0289(9) 0.0233(9) 0.0193(9) 0.0077(7) 0.0046(7) 0.0122(7)
N10 0.0169(8) 0.0191(8) 0.0209(9) 0.0016(7) 0.0008(7) 0.0029(6)
N11 0.0241(9) 0.0264(9) 0.0171(9) 0.0009(7) 0.0036(7) 0.0064(7)
C1 0.0191(10) 0.0166(9) 0.0269(11) -0.0015(8) -0.0034(8) 0.0032(8)
C2 0.0164(9) 0.0234(10) 0.0342(12) -0.0056(9) 0.0006(9) 0.0082(8)
C3 0.0222(10) 0.0299(11) 0.0293(12) -0.0047(9) 0.0054(9) 0.0080(9)
C4 0.0247(10) 0.0260(10) 0.0214(11) 0.0005(8) 0.0043(8) 0.0085(9)
C5 0.0182(9) 0.0171(9) 0.0225(11) -0.0005(8) 0.0004(8) 0.0062(8)
C6 0.0213(10) 0.0191(9) 0.0186(11) 0.0017(8) 0.0019(8) 0.0059(8)
C7 0.0216(10) 0.0175(9) 0.0200(11) 0.0004(8) 0.0019(8) 0.0058(8)
C8 0.0240(10) 0.0224(10) 0.0193(10) 0.0032(8) 0.0029(8) 0.0068(8)
C9 0.0244(10) 0.0220(10) 0.0252(11) 0.0062(8) -0.0008(9) 0.0114(8)
C10 0.0188(10) 0.0235(10) 0.0287(12) 0.0007(9) 0.0028(8) 0.0105(8)
C11 0.0181(9) 0.0179(9) 0.0173(10) 0.0000(8) 0.0020(8) 0.0030(8)
C12 0.0164(9) 0.0220(10) 0.0225(11) -0.0024(8) 0.0028(8) 0.0040(8)
C13 0.0183(9) 0.0211(9) 0.0203(11) -0.0031(8) 0.0009(8) 0.0039(8)
C14 0.0219(10) 0.0254(10) 0.0239(11) -0.0025(9) 0.0038(8) 0.0099(8)
C15 0.0247(10) 0.0318(11) 0.0242(11) -0.0037(9) 0.0093(9) 0.0079(9)
C16 0.0280(11) 0.0264(10) 0.0182(11) 0.0001(8) 0.0059(8) 0.0042(9)
C17 0.0211(10) 0.0197(9) 0.0210(11) -0.0036(8) 0.0026(8) 0.0032(8)
C18 0.0232(10) 0.0221(10) 0.0185(11) -0.0005(8) 0.0013(8) -0.0012(8)
C19 0.0205(10) 0.0214(9) 0.0196(10) 0.0020(8) 0.0019(8) 0.0011(8)
C20 0.0232(10) 0.0265(10) 0.0196(11) 0.0023(8) 0.0008(8) 0.0015(8)
C21 0.0241(10) 0.0313(11) 0.0206(11) 0.0075(9) -0.0056(8) 0.0029(9)
C22 0.0232(10) 0.0252(10) 0.0258(12) 0.0042(9) -0.0009(9) 0.0085(8)
C23 0.0196(10) 0.0205(9) 0.0215(11) 0.0024(8) 0.0005(8) 0.0015(8)
C24 0.0162(9) 0.0209(10) 0.0275(11) 0.0020(8) -0.0013(8) 0.0059(8)
C25 0.0161(9) 0.0189(9) 0.0263(11) -0.0003(8) 0.0003(8) 0.0037(8)
C26 0.0215(10) 0.0237(10) 0.0282(12) -0.0010(9) 0.0005(9) 0.0087(8)
C27 0.0227(10) 0.0297(11) 0.0306(12) -0.0039(9) 0.0038(9) 0.0085(9)
C28 0.0241(10) 0.0305(11) 0.0226(11) -0.0017(9) 0.0053(9) 0.0035(9)
C29 0.0174(9) 0.0181(9) 0.0216(11) 0.0006(8) -0.0017(8) 0.0005(8)
C30 0.0213(10) 0.0271(10) 0.0198(11) 0.0038(9) 0.0019(8) 0.0014(8)
C31 0.0277(11) 0.0435(13) 0.0150(11) 0.0068(9) 0.0005(9) 0.0092(10)
C32 0.0261(10) 0.0332(11) 0.0124(10) 0.0019(8) 0.0019(8) 0.0070(9)
C33 0.0311(11) 0.0246(10) 0.0201(11) 0.0009(8) 0.0029(9) 0.0070(9)
C34 0.0257(11) 0.0294(11) 0.0272(12) -0.0022(9) 0.0021(9) 0.0023(9)
C35 0.0261(11) 0.0380(12) 0.0260(12) -0.0017(10) -0.0020(9) 0.0106(10)
C36 0.0395(13) 0.0303(11) 0.0239(12) 0.0062(9) 0.0010(10) 0.0123(10)
C37 0.0314(11) 0.0292(11) 0.0194(11) 0.0037(9) 0.0031(9) 0.0031(9)
O1W 0.0390(9) 0.0266(8) 0.0262(9) 0.0029(7) 0.0109(7) 0.0085(7)
O2W 0.0320(10) 0.0451(11) 0.0621(13) 0.0247(10) -0.0017(9) 0.0065(8)

_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 C6 1.219(2) . ?
O2 C12 1.231(2) . ?
O3 C18 1.218(2) . ?
O4 C24 1.234(2) . ?
O5 C30 1.206(2) . ?
O6 C30 1.353(2) . ?
O6 C31 1.456(2) . ?
N1 C1 1.360(3) . ?
N2 C5 1.346(2) . ?
N2 C1 1.348(2) . ?
N3 C6 1.357(2) . ?
N3 C5 1.406(2) . ?
N4 C11 1.328(2) . ?
N4 C7 1.340(2) . ?
N5 C12 1.348(2) . ?
N5 C11 1.400(2) . ?
N6 C17 1.327(2) . ?
N6 C13 1.344(2) . ?
N7 C18 1.356(3) . ?
N7 C17 1.399(2) . ?
N8 C23 1.327(2) . ?
N8 C19 1.343(2) . ?
N9 C24 1.347(2) . ?
N9 C23 1.406(3) . ?
N10 C29 1.337(2) . ?
N10 C25 1.347(2) . ?
N11 C30 1.377(3) . ?
N11 C29 1.399(2) . ?
C1 C2 1.406(3) . ?
C2 C3 1.362(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.378(3) . ?
C6 C7 1.514(3) . ?
C7 C8 1.383(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.369(3) . ?
C10 C11 1.404(3) . ?
C12 C13 1.505(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.404(3) . ?
C18 C19 1.505(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.404(3) . ?
C24 C25 1.503(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.379(3) . ?
C28 C29 1.400(3) . ?
C31 C32 1.505(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.395(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.391(3) . ?
C35 C36 1.382(3) . ?
C36 C37 1.386(3) . ?

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
C30 O6 C31 113.30(15) . . ?
C5 N2 C1 118.33(17) . . ?
C6 N3 C5 129.50(18) . . ?
C11 N4 C7 117.91(15) . . ?
C12 N5 C11 127.85(17) . . ?
C17 N6 C13 117.56(16) . . ?
C18 N7 C17 128.43(18) . . ?
C23 N8 C19 118.03(16) . . ?
C24 N9 C23 127.58(17) . . ?
C29 N10 C25 117.43(16) . . ?
C30 N11 C29 125.79(17) . . ?
N2 C1 N1 115.81(19) . . ?
N2 C1 C2 121.45(18) . . ?
N1 C1 C2 122.72(18) . . ?
C3 C2 C1 118.50(18) . . ?
C2 C3 C4 121.12(19) . . ?
C5 C4 C3 116.72(18) . . ?
N2 C5 C4 123.86(17) . . ?
N2 C5 N3 111.77(17) . . ?
C4 C5 N3 124.37(17) . . ?
O1 C6 N3 125.68(18) . . ?
O1 C6 C7 122.21(16) . . ?
N3 C6 C7 112.09(17) . . ?
N4 C7 C8 123.39(17) . . ?
N4 C7 C6 116.45(16) . . ?
C8 C7 C6 120.13(18) . . ?
C7 C8 C9 117.57(19) . . ?
C10 C9 C8 120.40(17) . . ?
C9 C10 C11 117.59(17) . . ?
N4 C11 N5 113.05(16) . . ?
N4 C11 C10 123.12(18) . . ?
N5 C11 C10 123.80(17) . . ?
O2 C12 N5 124.40(19) . . ?
O2 C12 C13 121.54(17) . . ?
N5 C12 C13 114.06(16) . . ?
N6 C13 C14 123.37(18) . . ?
N6 C13 C12 116.28(16) . . ?
C14 C13 C12 120.33(17) . . ?
C13 C14 C15 117.96(18) . . ?
C16 C15 C14 120.12(18) . . ?
C15 C16 C17 117.27(19) . . ?
N6 C17 N7 113.34(17) . . ?
N6 C17 C16 123.69(17) . . ?
N7 C17 C16 122.93(18) . . ?
O3 C18 N7 125.38(19) . . ?
O3 C18 C19 121.93(17) . . ?
N7 C18 C19 112.68(17) . . ?
N8 C19 C20 123.53(18) . . ?
N8 C19 C18 115.84(16) . . ?
C20 C19 C18 120.60(18) . . ?
C21 C20 C19 117.34(19) . . ?
C22 C21 C20 120.63(18) . . ?
C21 C22 C23 117.61(19) . . ?
N8 C23 C22 122.85(19) . . ?
N8 C23 N9 113.55(16) . . ?
C22 C23 N9 123.58(18) . . ?
O4 C24 N9 123.81(19) . . ?
O4 C24 C25 120.95(18) . . ?
N9 C24 C25 115.24(16) . . ?
N10 C25 C26 123.70(19) . . ?
N10 C25 C24 116.27(16) . . ?
C26 C25 C24 120.01(17) . . ?
C25 C26 C27 118.02(18) . . ?
C28 C27 C26 119.70(19) . . ?
C27 C28 C29 118.43(19) . . ?
N10 C29 N11 113.29(17) . . ?
N10 C29 C28 122.62(17) . . ?
N11 C29 C28 124.07(18) . . ?
O5 C30 O6 124.63(18) . . ?
O5 C30 N11 126.23(18) . . ?
O6 C30 N11 109.14(17) . . ?
O6 C31 C32 108.90(16) . . ?
C33 C32 C37 118.67(18) . . ?
C33 C32 C31 121.00(18) . . ?
C37 C32 C31 120.31(19) . . ?
C34 C33 C32 120.65(19) . . ?
C33 C34 C35 120.1(2) . . ?
C36 C35 C34 119.64(19) . . ?
C35 C36 C37 120.28(19) . . ?
C36 C37 C32 120.6(2) . . ?

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
N1 H1N O1W 0.95(2) 2.50(2) 3.234(3) 133.6(18) .
N1 H2N O4 0.85(2) 2.14(3) 2.955(2) 159(2) 2_575
N3 H3N N4 0.84(2) 2.13(2) 2.622(2) 117.3(17) .
N5 H5N N6 0.84(2) 2.20(2) 2.660(2) 114.8(17) .
N7 H7N N8 0.87(2) 2.18(2) 2.615(2) 110.2(18) .
N9 H9N O1W 0.87(2) 2.19(2) 2.973(2) 148.8(19) .
O1W H1W O2 0.825(5) 2.001(6) 2.823(2) 174(3) 2_665
O1W H2W N2 0.826(5) 1.928(7) 2.747(2) 171(2) .
O2W H3W O1W 0.831(5) 1.936(6) 2.765(2) 175(3) .
O2W H4W O4 0.826(5) 2.204(9) 3.011(2) 165(3) 2_675

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.062