# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       'spgoswamical@yahoo.com '
_publ_contact_author_name        'Shyamaprosad Goswami'
loop_
_publ_author_name
'Shyamaprosad Goswami'
N.K.Das
D.Sen
G.Hazra
C.S.Yeap
H.-K.Fun
# Attachment 'Polymporph-A-Cif.txt'

data_fs93_0m
_database_code_depnum_ccdc_archive 'CCDC 780314'
#TrackingRef 'Polymporph-A-Cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 N5 O2'
_chemical_formula_sum            'C31 H29 N5 O2'
_chemical_formula_weight         503.59

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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.4245(2)
_cell_length_b                   9.9653(2)
_cell_length_c                   13.9428(3)
_cell_angle_alpha                84.353(1)
_cell_angle_beta                 88.257(1)
_cell_angle_gamma                89.524(1)
_cell_volume                     1302.50(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7576
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.09
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38829
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         32.49
_reflns_number_total             9347
_reflns_number_gt                5742
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)
;

_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^)+(0.0663P)^2^+0.1391P] 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         9347
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001

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 0.26588(10) 0.76289(12) -0.05271(9) 0.0661(3) Uani 1 1 d . . .
O2 O 1.23438(10) 1.13247(12) 0.06119(9) 0.0688(3) Uani 1 1 d . . .
N1 N 0.49049(12) 0.74924(12) 0.00137(8) 0.0446(3) Uani 1 1 d . . .
N2 N 0.59657(10) 0.63055(10) 0.12817(7) 0.0386(2) Uani 1 1 d . . .
N3 N 0.73829(11) 0.62025(9) 0.33524(7) 0.0381(2) Uani 1 1 d . . .
N4 N 0.88985(10) 0.91990(10) 0.19569(7) 0.0364(2) Uani 1 1 d . . .
N5 N 1.00298(11) 1.08943(11) 0.10069(8) 0.0412(2) Uani 1 1 d . . .
C1 C 0.48918(15) 0.76193(13) 0.49914(9) 0.0450(3) Uani 1 1 d . . .
C2 C 0.36699(18) 0.75592(17) 0.44116(12) 0.0604(4) Uani 1 1 d . . .
H2A H 0.3710 0.7034 0.3896 0.072 Uiso 1 1 calc R . .
C3 C 0.24614(19) 0.82411(19) 0.45895(14) 0.0730(5) Uani 1 1 d . . .
H3A H 0.1694 0.8177 0.4193 0.088 Uiso 1 1 calc R . .
C4 C 0.23385(19) 0.90456(19) 0.53611(14) 0.0721(5) Uani 1 1 d . . .
H4A H 0.1490 0.9488 0.5484 0.087 Uiso 1 1 calc R . .
C5 C 0.34580(18) 0.91696(16) 0.59195(12) 0.0607(4) Uani 1 1 d . . .
H5A H 0.3375 0.9706 0.6428 0.073 Uiso 1 1 calc R . .
C6 C 0.47701(15) 0.84983(13) 0.57501(10) 0.0477(3) Uani 1 1 d . . .
C7 C 0.59350(16) 0.86716(14) 0.63094(10) 0.0504(3) Uani 1 1 d . . .
H7A H 0.5868 0.9281 0.6773 0.060 Uiso 1 1 calc R . .
C8 C 0.71921(15) 0.79689(13) 0.61998(9) 0.0451(3) Uani 1 1 d . . .
C9 C 0.83676(17) 0.81346(16) 0.67973(10) 0.0568(4) Uani 1 1 d . . .
H9A H 0.8301 0.8755 0.7253 0.068 Uiso 1 1 calc R . .
C10 C 0.95748(18) 0.74107(18) 0.67153(12) 0.0639(4) Uani 1 1 d . . .
H10A H 1.0330 0.7531 0.7111 0.077 Uiso 1 1 calc R . .
C11 C 0.96794(18) 0.64724(18) 0.60250(12) 0.0643(4) Uani 1 1 d . . .
H11A H 1.0506 0.5965 0.5976 0.077 Uiso 1 1 calc R . .
C12 C 0.85979(16) 0.62925(15) 0.54287(11) 0.0540(3) Uani 1 1 d . . .
H12A H 0.8705 0.5671 0.4976 0.065 Uiso 1 1 calc R . .
C13 C 0.73035(14) 0.70345(12) 0.54815(9) 0.0423(3) Uani 1 1 d . . .
C14 C 0.61630(14) 0.68857(12) 0.48701(9) 0.0419(3) Uani 1 1 d . . .
C15 C 0.62885(15) 0.58907(13) 0.41161(9) 0.0456(3) Uani 1 1 d . . .
H15A H 0.6489 0.5006 0.4439 0.055 Uiso 1 1 calc R . .
H15B H 0.5377 0.5843 0.3816 0.055 Uiso 1 1 calc R . .
C16 C 0.73140(13) 0.52542(12) 0.26100(9) 0.0405(3) Uani 1 1 d . . .
H16A H 0.7395 0.4345 0.2924 0.049 Uiso 1 1 calc R . .
H16B H 0.8132 0.5407 0.2174 0.049 Uiso 1 1 calc R . .
C17 C 0.59929(13) 0.53313(12) 0.20159(9) 0.0390(3) Uani 1 1 d . . .
C18 C 0.48643(16) 0.44620(13) 0.22325(10) 0.0505(3) Uani 1 1 d . . .
H18A H 0.4898 0.3804 0.2753 0.061 Uiso 1 1 calc R . .
C19 C 0.36909(16) 0.45876(15) 0.16641(12) 0.0578(4) Uani 1 1 d . . .
H19A H 0.2933 0.3999 0.1792 0.069 Uiso 1 1 calc R . .
C20 C 0.36377(14) 0.55819(14) 0.09066(10) 0.0489(3) Uani 1 1 d . . .
H20A H 0.2854 0.5684 0.0516 0.059 Uiso 1 1 calc R . .
C21 C 0.48071(12) 0.64286(12) 0.07510(9) 0.0383(3) Uani 1 1 d . . .
C22 C 0.38740(14) 0.80462(14) -0.05601(9) 0.0459(3) Uani 1 1 d . . .
C23 C 0.43274(17) 0.92247(19) -0.12391(12) 0.0692(5) Uani 1 1 d . . .
H23A H 0.3942 0.9147 -0.1861 0.104 Uiso 1 1 calc R . .
H23B H 0.5345 0.9244 -0.1296 0.104 Uiso 1 1 calc R . .
H23C H 0.3987 1.0042 -0.0998 0.104 Uiso 1 1 calc R . .
C24 C 0.74533(13) 0.76166(11) 0.29648(9) 0.0393(3) Uani 1 1 d . . .
H24A H 0.7254 0.8179 0.3483 0.047 Uiso 1 1 calc R . .
H24B H 0.6723 0.7793 0.2492 0.047 Uiso 1 1 calc R . .
C25 C 0.88778(12) 0.80066(11) 0.24972(8) 0.0364(2) Uani 1 1 d . . .
C26 C 1.00896(14) 0.72225(13) 0.26441(10) 0.0469(3) Uani 1 1 d . . .
H26A H 1.0058 0.6414 0.3039 0.056 Uiso 1 1 calc R . .
C27 C 1.13442(14) 0.76732(14) 0.21892(11) 0.0517(3) Uani 1 1 d . . .
H27A H 1.2165 0.7155 0.2266 0.062 Uiso 1 1 calc R . .
C28 C 1.13868(14) 0.88811(14) 0.16239(10) 0.0475(3) Uani 1 1 d . . .
H28A H 1.2223 0.9191 0.1310 0.057 Uiso 1 1 calc R . .
C29 C 1.01331(12) 0.96258(12) 0.15381(8) 0.0372(2) Uani 1 1 d . . .
C30 C 1.10995(14) 1.16784(14) 0.05924(9) 0.0452(3) Uani 1 1 d . . .
C31 C 1.06638(16) 1.30203(15) 0.01168(12) 0.0577(4) Uani 1 1 d . . .
H31A H 1.1416 1.3377 -0.0311 0.087 Uiso 1 1 calc R . .
H31B H 1.0469 1.3627 0.0599 0.087 Uiso 1 1 calc R . .
H31D H 0.9826 1.2920 -0.0244 0.087 Uiso 1 1 calc R . .
H1N1 H 0.5734(17) 0.7828(15) -0.0078(11) 0.049(4) Uiso 1 1 d . . .
H1N5 H 0.9192(17) 1.1198(15) 0.0947(11) 0.051(4) 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
O1 0.0372(5) 0.0796(7) 0.0766(8) 0.0205(6) -0.0094(5) -0.0035(5)
O2 0.0354(5) 0.0804(8) 0.0836(8) 0.0283(6) 0.0007(5) -0.0135(5)
N1 0.0334(5) 0.0560(6) 0.0418(6) 0.0096(5) -0.0024(4) -0.0053(5)
N2 0.0381(5) 0.0428(5) 0.0339(5) 0.0020(4) -0.0011(4) -0.0037(4)
N3 0.0457(6) 0.0345(5) 0.0332(5) 0.0019(4) 0.0001(4) -0.0060(4)
N4 0.0354(5) 0.0376(5) 0.0355(5) 0.0018(4) -0.0021(4) -0.0060(4)
N5 0.0328(5) 0.0448(6) 0.0441(6) 0.0064(4) -0.0013(4) -0.0079(4)
C1 0.0524(7) 0.0421(6) 0.0379(6) 0.0075(5) 0.0037(5) -0.0091(5)
C2 0.0614(9) 0.0639(9) 0.0548(9) 0.0012(7) -0.0055(7) -0.0061(7)
C3 0.0567(10) 0.0828(12) 0.0766(12) 0.0101(10) -0.0109(9) -0.0027(9)
C4 0.0609(10) 0.0736(11) 0.0767(12) 0.0142(9) 0.0113(9) 0.0114(8)
C5 0.0675(10) 0.0539(8) 0.0573(9) 0.0066(7) 0.0125(8) 0.0072(7)
C6 0.0568(8) 0.0418(7) 0.0415(7) 0.0068(5) 0.0099(6) -0.0018(6)
C7 0.0684(9) 0.0437(7) 0.0383(7) -0.0036(5) 0.0086(6) -0.0057(6)
C8 0.0576(8) 0.0424(6) 0.0341(6) 0.0010(5) 0.0038(5) -0.0084(6)
C9 0.0692(10) 0.0605(9) 0.0420(7) -0.0103(6) -0.0025(7) -0.0135(7)
C10 0.0608(10) 0.0809(11) 0.0508(9) -0.0071(8) -0.0108(7) -0.0074(8)
C11 0.0590(9) 0.0777(11) 0.0565(9) -0.0071(8) -0.0066(7) 0.0089(8)
C12 0.0610(9) 0.0556(8) 0.0459(8) -0.0069(6) -0.0028(6) 0.0037(7)
C13 0.0523(7) 0.0400(6) 0.0332(6) 0.0027(5) 0.0027(5) -0.0071(5)
C14 0.0530(7) 0.0392(6) 0.0319(6) 0.0031(5) 0.0056(5) -0.0111(5)
C15 0.0562(8) 0.0426(6) 0.0373(6) -0.0018(5) 0.0049(6) -0.0145(6)
C16 0.0469(7) 0.0366(6) 0.0375(6) -0.0002(5) -0.0044(5) 0.0016(5)
C17 0.0451(6) 0.0368(6) 0.0351(6) -0.0025(5) -0.0020(5) -0.0020(5)
C18 0.0604(8) 0.0407(7) 0.0483(7) 0.0076(5) -0.0053(6) -0.0125(6)
C19 0.0560(8) 0.0508(8) 0.0647(9) 0.0073(7) -0.0059(7) -0.0221(6)
C20 0.0420(7) 0.0508(7) 0.0532(8) 0.0011(6) -0.0063(6) -0.0089(5)
C21 0.0363(6) 0.0424(6) 0.0354(6) -0.0003(5) 0.0001(5) -0.0019(5)
C22 0.0391(6) 0.0580(8) 0.0390(7) 0.0034(6) -0.0006(5) 0.0033(5)
C23 0.0510(8) 0.0887(12) 0.0602(10) 0.0315(9) -0.0042(7) 0.0005(8)
C24 0.0435(6) 0.0347(6) 0.0383(6) 0.0032(5) 0.0025(5) -0.0031(5)
C25 0.0388(6) 0.0371(6) 0.0328(6) 0.0004(4) -0.0025(4) -0.0050(4)
C26 0.0462(7) 0.0433(7) 0.0493(7) 0.0068(5) -0.0061(6) 0.0008(5)
C27 0.0398(7) 0.0512(8) 0.0631(9) -0.0008(6) -0.0043(6) 0.0058(6)
C28 0.0351(6) 0.0538(7) 0.0527(8) -0.0013(6) 0.0038(5) -0.0028(5)
C29 0.0359(6) 0.0408(6) 0.0345(6) -0.0004(5) -0.0026(4) -0.0070(5)
C30 0.0397(6) 0.0548(7) 0.0396(7) 0.0052(5) -0.0038(5) -0.0150(5)
C31 0.0502(8) 0.0558(8) 0.0631(9) 0.0161(7) -0.0052(7) -0.0176(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
O1 C22 1.2196(16) . ?
O2 C30 1.2221(16) . ?
N1 C22 1.3565(16) . ?
N1 C21 1.4037(15) . ?
N1 H1N1 0.854(15) . ?
N2 C21 1.3357(15) . ?
N2 C17 1.3403(14) . ?
N3 C24 1.4601(14) . ?
N3 C16 1.4718(15) . ?
N3 C15 1.4723(16) . ?
N4 C29 1.3393(15) . ?
N4 C25 1.3428(14) . ?
N5 C30 1.3600(15) . ?
N5 C29 1.4050(15) . ?
N5 H1N5 0.847(15) . ?
C1 C14 1.4127(19) . ?
C1 C2 1.432(2) . ?
C1 C6 1.4397(19) . ?
C2 C3 1.350(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.405(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.344(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.425(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.387(2) . ?
C7 C8 1.383(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.426(2) . ?
C8 C13 1.4341(18) . ?
C9 C10 1.350(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.407(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.359(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.425(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.4096(18) . ?
C14 C15 1.5159(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.5136(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.3847(17) . ?
C18 C19 1.378(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.3770(19) . ?
C19 H19A 0.9300 . ?
C20 C21 1.3923(17) . ?
C20 H20A 0.9300 . ?
C22 C23 1.491(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.5113(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.3873(17) . ?
C26 C27 1.3818(19) . ?
C26 H26A 0.9300 . ?
C27 C28 1.3725(19) . ?
C27 H27A 0.9300 . ?
C28 C29 1.3920(18) . ?
C28 H28A 0.9300 . ?
C30 C31 1.4931(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31D 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
C22 N1 C21 129.01(11) . . ?
C22 N1 H1N1 116.7(10) . . ?
C21 N1 H1N1 114.3(10) . . ?
C21 N2 C17 118.25(10) . . ?
C24 N3 C16 113.95(9) . . ?
C24 N3 C15 115.06(10) . . ?
C16 N3 C15 110.83(9) . . ?
C29 N4 C25 118.30(10) . . ?
C30 N5 C29 128.05(11) . . ?
C30 N5 H1N5 117.2(10) . . ?
C29 N5 H1N5 114.7(10) . . ?
C14 C1 C2 124.89(13) . . ?
C14 C1 C6 119.41(12) . . ?
C2 C1 C6 115.70(14) . . ?
C3 C2 C1 122.12(16) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 121.40(17) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 119.43(17) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.51(17) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C7 C6 C5 121.04(14) . . ?
C7 C6 C1 119.25(13) . . ?
C5 C6 C1 119.72(14) . . ?
C8 C7 C6 122.20(13) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 121.46(13) . . ?
C7 C8 C13 119.14(13) . . ?
C9 C8 C13 119.39(13) . . ?
C10 C9 C8 121.46(14) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 119.40(15) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 121.39(16) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 121.51(14) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 123.20(12) . . ?
C14 C13 C8 119.97(12) . . ?
C12 C13 C8 116.83(12) . . ?
C13 C14 C1 119.87(12) . . ?
C13 C14 C15 119.57(12) . . ?
C1 C14 C15 120.50(12) . . ?
N3 C15 C14 115.48(10) . . ?
N3 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
N3 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
N3 C16 C17 116.26(10) . . ?
N3 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
N3 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
N2 C17 C18 121.96(12) . . ?
N2 C17 C16 116.24(10) . . ?
C18 C17 C16 121.79(11) . . ?
C19 C18 C17 118.90(12) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C20 C19 C18 120.18(12) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 117.15(13) . . ?
C19 C20 H20A 121.4 . . ?
C21 C20 H20A 121.4 . . ?
N2 C21 C20 123.54(11) . . ?
N2 C21 N1 112.69(10) . . ?
C20 C21 N1 123.77(11) . . ?
O1 C22 N1 123.22(12) . . ?
O1 C22 C23 121.73(12) . . ?
N1 C22 C23 115.05(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 113.23(10) . . ?
N3 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N4 C25 C26 122.23(11) . . ?
N4 C25 C24 114.95(10) . . ?
C26 C25 C24 122.76(10) . . ?
C27 C26 C25 118.31(12) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
C28 C27 C26 120.44(12) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 117.60(12) . . ?
C27 C28 H28A 121.2 . . ?
C29 C28 H28A 121.2 . . ?
N4 C29 C28 123.06(11) . . ?
N4 C29 N5 113.18(10) . . ?
C28 C29 N5 123.76(11) . . ?
O2 C30 N5 122.71(13) . . ?
O2 C30 C31 121.52(11) . . ?
N5 C30 C31 115.76(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31D 109.5 . . ?
H31A C31 H31D 109.5 . . ?
H31B C31 H31D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 177.06(14) . . . . ?
C6 C1 C2 C3 -2.6(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 C7 177.66(14) . . . . ?
C4 C5 C6 C1 -2.7(2) . . . . ?
C14 C1 C6 C7 3.97(17) . . . . ?
C2 C1 C6 C7 -176.39(12) . . . . ?
C14 C1 C6 C5 -175.68(11) . . . . ?
C2 C1 C6 C5 3.97(18) . . . . ?
C5 C6 C7 C8 175.91(12) . . . . ?
C1 C6 C7 C8 -3.72(19) . . . . ?
C6 C7 C8 C9 -178.41(12) . . . . ?
C6 C7 C8 C13 0.36(19) . . . . ?
C7 C8 C9 C10 177.41(14) . . . . ?
C13 C8 C9 C10 -1.4(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 179.39(13) . . . . ?
C11 C12 C13 C8 -0.6(2) . . . . ?
C7 C8 C13 C14 2.78(18) . . . . ?
C9 C8 C13 C14 -178.42(11) . . . . ?
C7 C8 C13 C12 -177.21(12) . . . . ?
C9 C8 C13 C12 1.59(18) . . . . ?
C12 C13 C14 C1 177.54(12) . . . . ?
C8 C13 C14 C1 -2.46(17) . . . . ?
C12 C13 C14 C15 0.27(18) . . . . ?
C8 C13 C14 C15 -179.72(10) . . . . ?
C2 C1 C14 C13 179.49(12) . . . . ?
C6 C1 C14 C13 -0.90(17) . . . . ?
C2 C1 C14 C15 -3.27(18) . . . . ?
C6 C1 C14 C15 176.34(10) . . . . ?
C24 N3 C15 C14 -43.13(16) . . . . ?
C16 N3 C15 C14 -174.22(11) . . . . ?
C13 C14 C15 N3 -64.79(15) . . . . ?
C1 C14 C15 N3 117.96(13) . . . . ?
C24 N3 C16 C17 -65.35(13) . . . . ?
C15 N3 C16 C17 66.31(13) . . . . ?
C21 N2 C17 C18 0.06(19) . . . . ?
C21 N2 C17 C16 -178.59(11) . . . . ?
N3 C16 C17 N2 81.18(14) . . . . ?
N3 C16 C17 C18 -97.47(14) . . . . ?
N2 C17 C18 C19 1.3(2) . . . . ?
C16 C17 C18 C19 179.84(13) . . . . ?
C17 C18 C19 C20 -1.3(2) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C17 N2 C21 C20 -1.38(19) . . . . ?
C17 N2 C21 N1 179.34(11) . . . . ?
C19 C20 C21 N2 1.3(2) . . . . ?
C19 C20 C21 N1 -179.51(13) . . . . ?
C22 N1 C21 N2 -168.63(13) . . . . ?
C22 N1 C21 C20 12.1(2) . . . . ?
C21 N1 C22 O1 -2.8(2) . . . . ?
C21 N1 C22 C23 176.68(14) . . . . ?
C16 N3 C24 C25 -73.01(13) . . . . ?
C15 N3 C24 C25 157.41(10) . . . . ?
C29 N4 C25 C26 0.98(18) . . . . ?
C29 N4 C25 C24 178.47(10) . . . . ?
N3 C24 C25 N4 166.45(10) . . . . ?
N3 C24 C25 C26 -16.07(17) . . . . ?
N4 C25 C26 C27 -2.2(2) . . . . ?
C24 C25 C26 C27 -179.49(12) . . . . ?
C25 C26 C27 C28 1.3(2) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C25 N4 C29 C28 1.13(18) . . . . ?
C25 N4 C29 N5 -178.90(10) . . . . ?
C27 C28 C29 N4 -1.9(2) . . . . ?
C27 C28 C29 N5 178.13(12) . . . . ?
C30 N5 C29 N4 171.65(12) . . . . ?
C30 N5 C29 C28 -8.4(2) . . . . ?
C29 N5 C30 O2 2.5(2) . . . . ?
C29 N5 C30 C31 -176.74(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        32.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.039


# Attachment '- Polymorph B_cif.txt'

data_fs94a_0m
_database_code_depnum_ccdc_archive 'CCDC 780315'
#TrackingRef '- Polymorph B_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 N5 O2'
_chemical_formula_sum            'C31 H29 N5 O2'
_chemical_formula_weight         503.59

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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.3680(2)
_cell_length_b                   9.5760(3)
_cell_length_c                   16.6792(5)
_cell_angle_alpha                79.700(2)
_cell_angle_beta                 77.133(2)
_cell_angle_gamma                66.303(2)
_cell_volume                     1328.99(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6225
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.05
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20782
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5206
_reflns_number_gt                3539
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)
;

_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^)+(0.0634P)^2^+0.3599P] 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         5206
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001

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 1.37512(19) 0.2350(2) 0.46850(11) 0.0711(5) Uani 1 1 d . . .
O2 O 0.1685(2) 0.6315(2) 0.54281(12) 0.0841(6) Uani 1 1 d . . .
N1 N 1.1294(2) 0.2365(2) 0.51853(11) 0.0483(5) Uani 1 1 d . . .
N2 N 1.01938(19) 0.13250(18) 0.63762(9) 0.0411(4) Uani 1 1 d . . .
N3 N 0.79366(19) 0.16510(18) 0.81354(9) 0.0409(4) Uani 1 1 d . . .
N4 N 0.54301(19) 0.45949(18) 0.67668(9) 0.0406(4) Uani 1 1 d . . .
N5 N 0.3913(2) 0.6147(2) 0.58186(11) 0.0476(4) Uani 1 1 d . . .
C1 C 0.8397(2) 0.4090(2) 0.92953(12) 0.0455(5) Uani 1 1 d . . .
C2 C 0.9370(3) 0.4601(3) 0.86153(14) 0.0560(6) Uani 1 1 d . . .
H2A H 0.9845 0.4021 0.8168 0.067 Uiso 1 1 calc R . .
C3 C 0.9615(3) 0.5902(3) 0.86070(16) 0.0661(7) Uani 1 1 d . . .
H3A H 1.0242 0.6207 0.8152 0.079 Uiso 1 1 calc R . .
C4 C 0.8935(3) 0.6804(3) 0.92777(18) 0.0692(7) Uani 1 1 d . . .
H4A H 0.9144 0.7676 0.9274 0.083 Uiso 1 1 calc R . .
C5 C 0.7984(3) 0.6396(3) 0.99219(16) 0.0616(6) Uani 1 1 d . . .
H5A H 0.7522 0.7009 1.0356 0.074 Uiso 1 1 calc R . .
C6 C 0.7663(3) 0.5054(2) 0.99590(13) 0.0488(5) Uani 1 1 d . . .
C7 C 0.6682(3) 0.4635(3) 1.06293(13) 0.0517(6) Uani 1 1 d . . .
H7A H 0.6218 0.5257 1.1060 0.062 Uiso 1 1 calc R . .
C8 C 0.6376(2) 0.3318(2) 1.06752(12) 0.0458(5) Uani 1 1 d . . .
C9 C 0.5342(3) 0.2910(3) 1.13543(13) 0.0567(6) Uani 1 1 d . . .
H9A H 0.4880 0.3527 1.1787 0.068 Uiso 1 1 calc R . .
C10 C 0.5022(3) 0.1652(3) 1.13832(14) 0.0655(7) Uani 1 1 d . . .
H10A H 0.4340 0.1408 1.1831 0.079 Uiso 1 1 calc R . .
C11 C 0.5719(3) 0.0705(3) 1.07353(14) 0.0657(7) Uani 1 1 d . . .
H11A H 0.5484 -0.0158 1.0756 0.079 Uiso 1 1 calc R . .
C12 C 0.6727(3) 0.1030(3) 1.00815(13) 0.0571(6) Uani 1 1 d . . .
H12A H 0.7182 0.0377 0.9665 0.069 Uiso 1 1 calc R . .
C13 C 0.7106(2) 0.2350(2) 1.00176(12) 0.0433(5) Uani 1 1 d . . .
C14 C 0.8137(2) 0.2727(2) 0.93420(12) 0.0426(5) Uani 1 1 d . . .
C15 C 0.8977(2) 0.1621(2) 0.86871(12) 0.0458(5) Uani 1 1 d . . .
H15A H 0.9852 0.1872 0.8359 0.055 Uiso 1 1 calc R . .
H15B H 0.9412 0.0590 0.8956 0.055 Uiso 1 1 calc R . .
C16 C 0.8729(2) 0.0402(2) 0.75934(12) 0.0447(5) Uani 1 1 d . . .
H16A H 0.8016 0.0492 0.7228 0.054 Uiso 1 1 calc R . .
H16B H 0.8907 -0.0565 0.7935 0.054 Uiso 1 1 calc R . .
C17 C 1.0284(2) 0.0347(2) 0.70713(11) 0.0426(5) Uani 1 1 d . . .
C18 C 1.1715(3) -0.0631(3) 0.72970(13) 0.0561(6) Uani 1 1 d . . .
H18A H 1.1751 -0.1309 0.7774 0.067 Uiso 1 1 calc R . .
C19 C 1.3086(3) -0.0583(3) 0.68033(14) 0.0608(6) Uani 1 1 d . . .
H19A H 1.4060 -0.1236 0.6945 0.073 Uiso 1 1 calc R . .
C20 C 1.3020(3) 0.0427(3) 0.61014(13) 0.0523(6) Uani 1 1 d . . .
H20A H 1.3935 0.0488 0.5768 0.063 Uiso 1 1 calc R . .
C21 C 1.1539(2) 0.1352(2) 0.59098(12) 0.0412(5) Uani 1 1 d . . .
C22 C 1.2370(3) 0.2779(3) 0.46174(14) 0.0531(6) Uani 1 1 d . . .
C23 C 1.1736(3) 0.3814(4) 0.38834(17) 0.0840(9) Uani 1 1 d . . .
H23A H 1.2501 0.4223 0.3575 0.126 Uiso 1 1 calc R . .
H23B H 1.0775 0.4639 0.4068 0.126 Uiso 1 1 calc R . .
H23C H 1.1526 0.3242 0.3537 0.126 Uiso 1 1 calc R . .
C24 C 0.7274(2) 0.3155(2) 0.76837(12) 0.0423(5) Uani 1 1 d . . .
H24A H 0.8070 0.3278 0.7224 0.051 Uiso 1 1 calc R . .
H24B H 0.7027 0.3936 0.8047 0.051 Uiso 1 1 calc R . .
C25 C 0.5810(2) 0.3415(2) 0.73559(11) 0.0400(5) Uani 1 1 d . . .
C26 C 0.4884(3) 0.2557(3) 0.76463(13) 0.0499(5) Uani 1 1 d . . .
H26A H 0.5157 0.1753 0.8060 0.060 Uiso 1 1 calc R . .
C27 C 0.3548(3) 0.2917(3) 0.73097(15) 0.0589(6) Uani 1 1 d . . .
H27A H 0.2913 0.2348 0.7496 0.071 Uiso 1 1 calc R . .
C28 C 0.3145(3) 0.4109(3) 0.67014(15) 0.0566(6) Uani 1 1 d . . .
H28A H 0.2245 0.4363 0.6470 0.068 Uiso 1 1 calc R . .
C29 C 0.4134(2) 0.4921(2) 0.64452(12) 0.0439(5) Uani 1 1 d . . .
C30 C 0.2753(3) 0.6778(3) 0.53527(13) 0.0515(6) Uani 1 1 d . . .
C31 C 0.2862(3) 0.8077(3) 0.47280(14) 0.0581(6) Uani 1 1 d . . .
H31A H 0.2702 0.7926 0.4206 0.087 Uiso 1 1 calc R . .
H31B H 0.3888 0.8118 0.4668 0.087 Uiso 1 1 calc R . .
H31C H 0.2066 0.9023 0.4909 0.087 Uiso 1 1 calc R . .
H1N1 H 1.033(3) 0.274(2) 0.5103(13) 0.047(6) Uiso 1 1 d . . .
H1N5 H 0.465(3) 0.654(2) 0.5726(12) 0.044(6) 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
O1 0.0378(10) 0.0835(12) 0.0822(12) 0.0180(9) -0.0111(8) -0.0232(8)
O2 0.0555(11) 0.1139(15) 0.0951(14) 0.0295(11) -0.0419(10) -0.0456(11)
N1 0.0293(10) 0.0629(12) 0.0471(10) 0.0082(8) -0.0116(8) -0.0147(9)
N2 0.0394(10) 0.0465(9) 0.0361(8) -0.0043(7) -0.0082(7) -0.0139(8)
N3 0.0464(10) 0.0431(9) 0.0320(8) -0.0006(7) -0.0098(7) -0.0152(8)
N4 0.0360(10) 0.0478(9) 0.0372(8) -0.0040(7) -0.0095(7) -0.0135(8)
N5 0.0383(11) 0.0567(11) 0.0521(11) 0.0021(8) -0.0180(8) -0.0201(9)
C1 0.0419(12) 0.0525(12) 0.0424(11) -0.0020(9) -0.0176(9) -0.0140(10)
C2 0.0553(15) 0.0657(15) 0.0497(13) -0.0036(11) -0.0134(11) -0.0240(12)
C3 0.0691(17) 0.0708(16) 0.0659(16) 0.0097(13) -0.0210(13) -0.0358(14)
C4 0.0820(19) 0.0531(14) 0.0826(19) 0.0053(13) -0.0365(16) -0.0290(14)
C5 0.0708(17) 0.0501(14) 0.0652(15) -0.0076(11) -0.0290(13) -0.0140(12)
C6 0.0487(13) 0.0484(12) 0.0489(12) -0.0039(9) -0.0240(10) -0.0101(10)
C7 0.0493(13) 0.0550(13) 0.0438(12) -0.0123(10) -0.0145(10) -0.0061(11)
C8 0.0428(12) 0.0514(12) 0.0375(10) -0.0023(9) -0.0164(9) -0.0080(10)
C9 0.0520(14) 0.0679(15) 0.0376(11) -0.0032(10) -0.0086(10) -0.0100(12)
C10 0.0671(17) 0.0839(18) 0.0418(12) 0.0070(12) -0.0066(11) -0.0315(14)
C11 0.0844(19) 0.0727(16) 0.0472(13) 0.0038(12) -0.0110(13) -0.0411(14)
C12 0.0696(16) 0.0595(14) 0.0423(12) -0.0029(10) -0.0093(11) -0.0253(12)
C13 0.0443(12) 0.0483(12) 0.0346(10) -0.0013(8) -0.0144(9) -0.0121(10)
C14 0.0405(12) 0.0495(12) 0.0365(10) -0.0044(9) -0.0154(9) -0.0110(9)
C15 0.0463(13) 0.0501(12) 0.0380(11) -0.0038(9) -0.0114(9) -0.0132(10)
C16 0.0539(13) 0.0426(11) 0.0375(10) -0.0016(8) -0.0097(9) -0.0180(10)
C17 0.0492(13) 0.0425(11) 0.0338(10) -0.0056(8) -0.0099(9) -0.0128(9)
C18 0.0595(15) 0.0548(13) 0.0394(11) 0.0008(10) -0.0133(11) -0.0064(11)
C19 0.0458(14) 0.0691(15) 0.0502(13) -0.0033(11) -0.0178(11) 0.0001(11)
C20 0.0391(13) 0.0664(14) 0.0452(12) -0.0066(10) -0.0102(10) -0.0116(11)
C21 0.0386(12) 0.0466(11) 0.0379(10) -0.0056(8) -0.0114(9) -0.0125(9)
C22 0.0377(14) 0.0627(14) 0.0547(13) 0.0040(11) -0.0072(10) -0.0189(11)
C23 0.0608(17) 0.113(2) 0.0710(17) 0.0395(16) -0.0206(14) -0.0410(16)
C24 0.0429(12) 0.0429(11) 0.0397(10) -0.0017(8) -0.0105(9) -0.0141(9)
C25 0.0382(11) 0.0462(11) 0.0334(10) -0.0070(8) -0.0039(8) -0.0134(9)
C26 0.0477(14) 0.0575(13) 0.0437(11) 0.0009(10) -0.0036(10) -0.0237(11)
C27 0.0495(15) 0.0706(15) 0.0637(15) 0.0012(12) -0.0045(12) -0.0358(12)
C28 0.0416(13) 0.0709(15) 0.0638(14) -0.0012(12) -0.0139(11) -0.0276(12)
C29 0.0356(12) 0.0514(12) 0.0423(11) -0.0070(9) -0.0073(9) -0.0126(9)
C30 0.0361(13) 0.0668(14) 0.0492(12) -0.0032(11) -0.0151(10) -0.0139(11)
C31 0.0570(15) 0.0636(15) 0.0538(13) -0.0006(11) -0.0264(11) -0.0161(12)

_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 C22 1.216(3) . ?
O2 C30 1.222(3) . ?
N1 C22 1.353(3) . ?
N1 C21 1.407(3) . ?
N1 H1N1 0.86(2) . ?
N2 C21 1.333(2) . ?
N2 C17 1.349(2) . ?
N3 C24 1.459(2) . ?
N3 C15 1.472(3) . ?
N3 C16 1.474(2) . ?
N4 C29 1.336(3) . ?
N4 C25 1.343(2) . ?
N5 C30 1.353(3) . ?
N5 C29 1.406(3) . ?
N5 H1N5 0.88(2) . ?
C1 C14 1.407(3) . ?
C1 C2 1.434(3) . ?
C1 C6 1.437(3) . ?
C2 C3 1.352(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.410(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.343(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.421(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.390(3) . ?
C7 C8 1.388(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.425(3) . ?
C8 C13 1.432(3) . ?
C9 C10 1.345(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.406(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.354(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.425(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.408(3) . ?
C14 C15 1.515(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.508(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.380(3) . ?
C18 C19 1.376(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.385(3) . ?
C20 H20A 0.9300 . ?
C22 C23 1.500(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.501(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.380(3) . ?
C26 C27 1.378(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.373(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.390(3) . ?
C28 H28A 0.9300 . ?
C30 C31 1.495(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C22 N1 C21 128.4(2) . . ?
C22 N1 H1N1 117.8(14) . . ?
C21 N1 H1N1 113.8(14) . . ?
C21 N2 C17 118.08(17) . . ?
C24 N3 C15 112.41(16) . . ?
C24 N3 C16 113.15(15) . . ?
C15 N3 C16 111.26(16) . . ?
C29 N4 C25 118.67(17) . . ?
C30 N5 C29 129.0(2) . . ?
C30 N5 H1N5 117.4(14) . . ?
C29 N5 H1N5 113.6(14) . . ?
C14 C1 C2 123.92(19) . . ?
C14 C1 C6 119.57(19) . . ?
C2 C1 C6 116.5(2) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 C1 119.3(2) . . ?
C5 C6 C1 119.2(2) . . ?
C8 C7 C6 121.97(19) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 C13 119.08(19) . . ?
C9 C8 C13 119.1(2) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C14 C13 C12 122.82(18) . . ?
C14 C13 C8 120.06(19) . . ?
C12 C13 C8 117.12(19) . . ?
C1 C14 C13 119.99(18) . . ?
C1 C14 C15 121.35(18) . . ?
C13 C14 C15 118.64(18) . . ?
N3 C15 C14 113.11(16) . . ?
N3 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C17 115.99(17) . . ?
N3 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
N3 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
N2 C17 C18 122.00(19) . . ?
N2 C17 C16 116.02(18) . . ?
C18 C17 C16 121.97(18) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 117.5(2) . . ?
C19 C20 H20A 121.2 . . ?
C21 C20 H20A 121.2 . . ?
N2 C21 C20 123.41(19) . . ?
N2 C21 N1 112.74(17) . . ?
C20 C21 N1 123.79(19) . . ?
O1 C22 N1 123.4(2) . . ?
O1 C22 C23 121.7(2) . . ?
N1 C22 C23 115.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 114.17(17) . . ?
N3 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N3 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N4 C25 C26 121.87(19) . . ?
N4 C25 C24 114.52(17) . . ?
C26 C25 C24 123.57(18) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 117.4(2) . . ?
C27 C28 H28A 121.3 . . ?
C29 C28 H28A 121.3 . . ?
N4 C29 C28 122.9(2) . . ?
N4 C29 N5 112.44(18) . . ?
C28 C29 N5 124.6(2) . . ?
O2 C30 N5 122.6(2) . . ?
O2 C30 C31 121.6(2) . . ?
N5 C30 C31 115.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 -178.4(2) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C7 179.7(2) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C14 C1 C6 C7 -1.3(3) . . . . ?
C2 C1 C6 C7 178.83(19) . . . . ?
C14 C1 C6 C5 177.48(19) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
C1 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 -178.6(2) . . . . ?
C6 C7 C8 C13 0.8(3) . . . . ?
C7 C8 C9 C10 178.3(2) . . . . ?
C13 C8 C9 C10 -1.1(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C14 -179.3(2) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C7 C8 C13 C14 0.9(3) . . . . ?
C9 C8 C13 C14 -179.73(19) . . . . ?
C7 C8 C13 C12 -178.54(19) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
C2 C1 C14 C13 -177.2(2) . . . . ?
C6 C1 C14 C13 2.9(3) . . . . ?
C2 C1 C14 C15 4.3(3) . . . . ?
C6 C1 C14 C15 -175.55(18) . . . . ?
C12 C13 C14 C1 176.65(19) . . . . ?
C8 C13 C14 C1 -2.7(3) . . . . ?
C12 C13 C14 C15 -4.8(3) . . . . ?
C8 C13 C14 C15 175.78(18) . . . . ?
C24 N3 C15 C14 60.6(2) . . . . ?
C16 N3 C15 C14 -171.30(16) . . . . ?
C1 C14 C15 N3 -106.5(2) . . . . ?
C13 C14 C15 N3 75.0(2) . . . . ?
C24 N3 C16 C17 71.7(2) . . . . ?
C15 N3 C16 C17 -55.9(2) . . . . ?
C21 N2 C17 C18 -1.4(3) . . . . ?
C21 N2 C17 C16 177.81(17) . . . . ?
N3 C16 C17 N2 -80.2(2) . . . . ?
N3 C16 C17 C18 99.0(2) . . . . ?
N2 C17 C18 C19 1.2(3) . . . . ?
C16 C17 C18 C19 -177.9(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C17 N2 C21 C20 0.1(3) . . . . ?
C17 N2 C21 N1 177.37(17) . . . . ?
C19 C20 C21 N2 1.2(3) . . . . ?
C19 C20 C21 N1 -175.7(2) . . . . ?
C22 N1 C21 N2 173.4(2) . . . . ?
C22 N1 C21 C20 -9.4(4) . . . . ?
C21 N1 C22 O1 -3.5(4) . . . . ?
C21 N1 C22 C23 176.3(2) . . . . ?
C15 N3 C24 C25 -159.53(15) . . . . ?
C16 N3 C24 C25 73.4(2) . . . . ?
C29 N4 C25 C26 -1.3(3) . . . . ?
C29 N4 C25 C24 -179.30(16) . . . . ?
N3 C24 C25 N4 -163.26(15) . . . . ?
N3 C24 C25 C26 18.8(3) . . . . ?
N4 C25 C26 C27 0.9(3) . . . . ?
C24 C25 C26 C27 178.77(19) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C25 N4 C29 C28 1.0(3) . . . . ?
C25 N4 C29 N5 -178.03(16) . . . . ?
C27 C28 C29 N4 -0.4(3) . . . . ?
C27 C28 C29 N5 178.5(2) . . . . ?
C30 N5 C29 N4 179.20(19) . . . . ?
C30 N5 C29 C28 0.2(3) . . . . ?
C29 N5 C30 O2 -0.2(4) . . . . ?
C29 N5 C30 C31 -179.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.036

data_a
_database_code_depnum_ccdc_archive 'CCDC 789746'
#TrackingRef '- ComplexA_revised_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C31 H30 N5 O2), 4(C4 H4 O4), C4 H2 O4, 2(H2 O)'
_chemical_formula_sum            'C41 H41 N5 O13'
_chemical_formula_weight         811.79

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   13.9724(4)
_cell_length_b                   32.9044(9)
_cell_length_c                   8.6563(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.086(2)
_cell_angle_gamma                90.00
_cell_volume                     3905.50(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.87
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_special_details           
;
The crystal was placed in the cold stream of an Oxford Cyrosystems
Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating
at 100.0 (1) K.
;
_diffrn_ambient_temperature      100
_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 APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49862
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         30.03
_reflns_number_total             11307
_reflns_number_gt                6796
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL, PLATON (Spek, 2009)'

_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^)+(0.1180P)^2^+4.1389P] 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         11307
_refine_ls_number_parameters     675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2570
_refine_ls_wR_factor_gt          0.2207
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 -0.19810(15) 0.06524(7) 0.3234(2) 0.0331(5) Uani 1 1 d . . .
O2 O -0.14402(16) 0.16868(7) 1.3016(3) 0.0405(6) Uani 1 1 d . . .
N1 N -0.10715(17) 0.07544(8) 0.5676(3) 0.0246(5) Uani 1 1 d . . .
N2 N 0.05228(16) 0.06460(7) 0.6793(3) 0.0204(4) Uani 1 1 d . . .
N3 N 0.19525(16) 0.09388(7) 0.9134(3) 0.0188(4) Uani 1 1 d . . .
N4 N 0.08609(16) 0.11421(7) 1.1291(3) 0.0206(5) Uani 1 1 d . . .
N5 N -0.07086(17) 0.13049(7) 1.1374(3) 0.0249(5) Uani 1 1 d . . .
C1 C 0.2966(10) 0.1885(8) 1.021(3) 0.025(3) Uani 0.50 1 d P A 1
C2 C 0.3942(10) 0.1723(5) 1.043(2) 0.030(3) Uani 0.50 1 d P A 1
H2A H 0.4073 0.1499 0.9850 0.036 Uiso 0.50 1 calc PR A 1
C3 C 0.4657(7) 0.1898(4) 1.1463(15) 0.039(2) Uani 0.50 1 d P A 1
H3A H 0.5286 0.1793 1.1588 0.046 Uiso 0.50 1 calc PR A 1
C4 C 0.4479(8) 0.2241(5) 1.2383(18) 0.045(3) Uani 0.50 1 d P A 1
H4A H 0.4982 0.2354 1.3115 0.054 Uiso 0.50 1 calc PR A 1
C5 C 0.3564(9) 0.2398(4) 1.2169(15) 0.040(3) Uani 0.50 1 d P A 1
H5A H 0.3448 0.2623 1.2753 0.048 Uiso 0.50 1 calc PR A 1
C6 C 0.2767(10) 0.2222(7) 1.105(3) 0.034(3) Uani 0.50 1 d P A 1
C7 C 0.1838(9) 0.2372(4) 1.0976(15) 0.029(2) Uani 0.50 1 d P A 1
H7A H 0.1730 0.2582 1.1641 0.035 Uiso 0.50 1 calc PR A 1
C8 C 0.1057(7) 0.2210(4) 0.9902(16) 0.027(2) Uani 0.50 1 d P A 1
C9 C 0.0084(11) 0.2365(6) 0.980(2) 0.042(3) Uani 0.50 1 d P A 1
H9A H -0.0012 0.2585 1.0432 0.050 Uiso 0.50 1 calc PR A 1
C10 C -0.0683(12) 0.2207(6) 0.8847(19) 0.049(5) Uani 0.50 1 d P A 1
H10A H -0.1302 0.2315 0.8806 0.059 Uiso 0.50 1 calc PR A 1
C11 C -0.0540(13) 0.1861(5) 0.7861(18) 0.041(3) Uani 0.50 1 d P A 1
H11A H -0.1063 0.1751 0.7157 0.049 Uiso 0.50 1 calc PR A 1
C12 C 0.032(2) 0.1710(9) 0.798(4) 0.043(7) Uani 0.50 1 d P A 1
H12A H 0.0395 0.1484 0.7366 0.052 Uiso 0.50 1 calc PR A 1
C13 C 0.1217(10) 0.1869(6) 0.9032(17) 0.022(2) Uani 0.50 1 d P A 1
C14 C 0.2178(10) 0.1685(6) 0.917(2) 0.021(3) Uani 0.50 1 d P A 1
C1X C 0.2684(12) 0.1902(9) 1.002(3) 0.026(3) Uani 0.50 1 d P A 2
C2X C 0.3672(8) 0.1802(5) 1.0329(19) 0.029(2) Uani 0.50 1 d P A 2
H2XA H 0.3882 0.1585 0.9793 0.035 Uiso 0.50 1 calc PR A 2
C3X C 0.4345(8) 0.2011(4) 1.1391(18) 0.052(3) Uani 0.50 1 d P A 2
H3XA H 0.5000 0.1940 1.1534 0.062 Uiso 0.50 1 calc PR A 2
C4X C 0.4054(11) 0.2338(4) 1.2285(16) 0.058(5) Uani 0.50 1 d P A 2
H4XA H 0.4499 0.2457 1.3093 0.069 Uiso 0.50 1 calc PR A 2
C5X C 0.3151(9) 0.2466(4) 1.1948(17) 0.049(3) Uani 0.50 1 d P A 2
H5XA H 0.2991 0.2703 1.2428 0.058 Uiso 0.50 1 calc PR A 2
C6X C 0.2418(12) 0.2267(5) 1.091(2) 0.036(3) Uani 0.50 1 d P A 2
C7X C 0.1445(10) 0.2381(4) 1.0616(14) 0.034(3) Uani 0.50 1 d P A 2
H7XA H 0.1274 0.2604 1.1163 0.041 Uiso 0.50 1 calc PR A 2
C8X C 0.0712(7) 0.2192(4) 0.9583(16) 0.028(2) Uani 0.50 1 d P A 2
C9X C -0.0259(11) 0.2330(5) 0.9322(19) 0.043(4) Uani 0.50 1 d P A 2
H9XA H -0.0420 0.2551 0.9890 0.052 Uiso 0.50 1 calc PR A 2
C10X C -0.0963(13) 0.2146(6) 0.8251(17) 0.050(4) Uani 0.50 1 d P A 2
H10B H -0.1599 0.2245 0.8078 0.060 Uiso 0.50 1 calc PR A 2
C11X C -0.0732(12) 0.1800(5) 0.7386(19) 0.039(3) Uani 0.50 1 d P A 2
H11B H -0.1215 0.1672 0.6657 0.047 Uiso 0.50 1 calc PR A 2
C12X C 0.0264(19) 0.1651(9) 0.766(3) 0.026(3) Uani 0.50 1 d P A 2
H12B H 0.0419 0.1423 0.7118 0.031 Uiso 0.50 1 calc PR A 2
C13X C 0.0966(9) 0.1841(4) 0.8700(15) 0.016(2) Uani 0.50 1 d P A 2
C14X C 0.1919(9) 0.1716(5) 0.900(2) 0.014(2) Uani 0.50 1 d P A 2
C15 C 0.2231(2) 0.13108(8) 0.8287(3) 0.0243(6) Uani 1 1 d . . .
H15A H 0.2890 0.1277 0.8104 0.029 Uiso 0.50 1 calc PR A 1
H15B H 0.1798 0.1333 0.7270 0.029 Uiso 0.50 1 calc PR A 1
H15C H 0.1914 0.1303 0.7200 0.029 Uiso 0.50 1 d PR A 2
H15D H 0.2923 0.1312 0.8339 0.029 Uiso 0.50 1 d PR A 2
C16 C 0.21428(19) 0.05602(8) 0.8281(3) 0.0218(5) Uani 1 1 d . . .
H16A H 0.2070 0.0324 0.8921 0.026 Uiso 1 1 calc R A .
H16B H 0.2806 0.0564 0.8097 0.026 Uiso 1 1 calc R . .
C17 C 0.14369(19) 0.05326(8) 0.6733(3) 0.0196(5) Uani 1 1 d . A .
C18 C 0.1719(2) 0.03968(8) 0.5384(3) 0.0233(5) Uani 1 1 d . . .
H18A H 0.2363 0.0325 0.5382 0.028 Uiso 1 1 calc R A .
C19 C 0.1010(2) 0.03703(8) 0.4029(3) 0.0250(6) Uani 1 1 d . A .
H19A H 0.1177 0.0279 0.3099 0.030 Uiso 1 1 calc R . .
C20 C 0.0060(2) 0.04786(8) 0.4047(3) 0.0249(6) Uani 1 1 d . . .
H20A H -0.0423 0.0459 0.3147 0.030 Uiso 1 1 calc R A .
C21 C -0.01519(19) 0.06191(8) 0.5472(3) 0.0218(5) Uani 1 1 d . A .
C22 C -0.1919(2) 0.07703(9) 0.4600(3) 0.0271(6) Uani 1 1 d . . .
C23 C -0.2761(2) 0.09591(11) 0.5181(4) 0.0360(7) Uani 1 1 d . . .
H23A H -0.3357 0.0832 0.4671 0.054 Uiso 1 1 calc R . .
H23B H -0.2787 0.1244 0.4944 0.054 Uiso 1 1 calc R . .
H23C H -0.2677 0.0922 0.6298 0.054 Uiso 1 1 calc R . .
C24 C 0.24234(19) 0.09261(8) 1.0848(3) 0.0217(5) Uani 1 1 d . . .
H24A H 0.3076 0.1039 1.0989 0.026 Uiso 1 1 calc R A .
H24B H 0.2475 0.0647 1.1210 0.026 Uiso 1 1 calc R . .
C25 C 0.18242(18) 0.11683(8) 1.1809(3) 0.0204(5) Uani 1 1 d . A .
C26 C 0.2248(2) 0.13882(8) 1.3127(3) 0.0237(6) Uani 1 1 d . . .
H26A H 0.2922 0.1399 1.3459 0.028 Uiso 1 1 calc R A .
C27 C 0.1626(2) 0.15927(8) 1.3930(3) 0.0261(6) Uani 1 1 d . A .
H27A H 0.1884 0.1744 1.4820 0.031 Uiso 1 1 calc R . .
C28 C 0.0628(2) 0.15733(8) 1.3420(3) 0.0257(6) Uani 1 1 d . . .
H28A H 0.0206 0.1708 1.3958 0.031 Uiso 1 1 calc R A .
C29 C 0.02728(19) 0.13451(8) 1.2069(3) 0.0214(5) Uani 1 1 d . A .
C30 C -0.1502(2) 0.14803(9) 1.1815(4) 0.0314(7) Uani 1 1 d . . .
C31 C -0.2451(2) 0.14093(12) 1.0706(4) 0.0420(8) Uani 1 1 d . . .
H31A H -0.2945 0.1342 1.1296 0.063 Uiso 1 1 calc R . .
H31B H -0.2380 0.1189 1.0010 0.063 Uiso 1 1 calc R . .
H31C H -0.2637 0.1651 1.0101 0.063 Uiso 1 1 calc R . .
O3 O 0.6509(4) 0.22586(15) 0.6141(6) 0.1291(19) Uani 1 1 d . . .
O4 O 0.6169(3) 0.20859(13) 0.8359(6) 0.1116(16) Uani 1 1 d . . .
H4O H 0.6384 0.2313 0.8616 0.167 Uiso 1 1 calc R . .
O5 O 0.45718(19) 0.10119(8) 0.4654(4) 0.0549(7) Uani 1 1 d . . .
H5O H 0.4248 0.0810 0.4345 0.082 Uiso 1 1 calc R . .
O6 O 0.4065(2) 0.08919(11) 0.6977(4) 0.0716(9) Uani 1 1 d . . .
C32 C 0.6246(8) 0.20161(17) 0.6956(8) 0.135(4) Uani 1 1 d . . .
C33 C 0.5535(4) 0.16800(14) 0.6113(6) 0.0711(14) Uani 1 1 d . . .
H33A H 0.5399 0.1667 0.5020 0.085 Uiso 1 1 calc R . .
C34 C 0.5144(3) 0.14258(17) 0.6904(6) 0.0682(13) Uani 1 1 d . . .
H34A H 0.5245 0.1458 0.7991 0.082 Uiso 1 1 calc R . .
C35 C 0.4537(3) 0.10811(14) 0.6192(5) 0.0547(10) Uani 1 1 d . . .
O7 O 0.65213(15) 0.02768(7) 0.1586(3) 0.0371(5) Uani 1 1 d . . .
H7B H 0.6909 0.0440 0.2075 0.056 Uiso 1 1 calc R . .
O8 O 0.55957(19) 0.08312(8) 0.1047(4) 0.0583(8) Uani 1 1 d . . .
C36 C 0.5716(2) 0.04696(10) 0.0913(4) 0.0339(7) Uani 1 1 d . . .
C37 C 0.4967(2) 0.01990(10) 0.0008(4) 0.0325(7) Uani 1 1 d . . .
H37A H 0.4414 0.0318 -0.0588 0.039 Uiso 1 1 calc R . .
O9 O 0.64820(14) -0.03781(6) 0.6555(2) 0.0295(5) Uani 1 1 d . . .
O10 O 0.65505(14) 0.02503(6) 0.7547(2) 0.0280(5) Uani 1 1 d . . .
H10O H 0.7197 0.0179 0.7958 0.042 Uiso 0.80(6) 1 d PR B 1
C38 C 0.61306(18) -0.00385(9) 0.6664(3) 0.0237(6) Uani 1 1 d . . .
C39 C 0.51646(19) 0.00749(9) 0.5704(3) 0.0275(6) Uani 1 1 d . . .
H39A H 0.4778 0.0260 0.6119 0.033 Uiso 1 1 calc R . .
O11 O 0.87086(13) 0.07014(6) 0.8946(2) 0.0231(4) Uani 1 1 d . . .
O12 O 0.81952(13) 0.00580(6) 0.8958(2) 0.0225(4) Uani 1 1 d . . .
H12O H 0.7646 0.0183 0.8554 0.034 Uiso 0.20(6) 1 d PR B 2
C40 C 0.88549(18) 0.03348(8) 0.9241(3) 0.0188(5) Uani 1 1 d . . .
C41 C 0.98652(17) 0.01940(8) 0.9943(3) 0.0183(5) Uani 1 1 d . . .
H41A H 1.0332 0.0390 1.0320 0.022 Uiso 1 1 calc R . .
O1W O 0.6989(2) 0.21472(10) 0.3225(6) 0.0983(14) Uani 1 1 d . . .
H1W1 H 0.7478 0.2047 0.2965 0.147 Uiso 1 1 d R . .
H2W1 H 0.7081 0.2167 0.4201 0.147 Uiso 1 1 d R . .
H1N1 H -0.112(3) 0.0812(11) 0.658(5) 0.039(10) Uiso 1 1 d . . .
H1N3 H 0.138(2) 0.0956(8) 0.911(3) 0.015(7) Uiso 1 1 d . . .
H1N5 H -0.085(2) 0.1148(10) 1.052(4) 0.029(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
O1 0.0267(10) 0.0425(12) 0.0255(11) 0.0031(9) -0.0071(8) -0.0044(9)
O2 0.0347(12) 0.0459(14) 0.0426(14) -0.0084(11) 0.0120(10) 0.0060(10)
N1 0.0229(11) 0.0324(13) 0.0168(11) 0.0036(10) -0.0008(9) 0.0022(9)
N2 0.0218(11) 0.0213(11) 0.0170(10) 0.0015(8) 0.0007(8) 0.0003(8)
N3 0.0164(10) 0.0228(11) 0.0165(10) -0.0017(8) 0.0014(8) -0.0001(8)
N4 0.0244(11) 0.0207(11) 0.0161(10) 0.0020(9) 0.0026(9) -0.0020(8)
N5 0.0225(11) 0.0287(12) 0.0233(12) 0.0014(10) 0.0041(9) 0.0002(9)
C1 0.024(9) 0.031(5) 0.020(6) -0.010(4) 0.007(7) -0.015(7)
C2 0.010(5) 0.042(6) 0.040(5) -0.006(4) 0.007(5) 0.006(4)
C3 0.017(4) 0.054(7) 0.043(5) -0.011(5) 0.000(4) -0.004(3)
C4 0.033(6) 0.055(8) 0.043(6) -0.019(5) -0.001(5) -0.019(5)
C5 0.042(8) 0.040(6) 0.030(6) -0.014(5) -0.011(8) -0.001(8)
C6 0.042(7) 0.028(5) 0.041(6) -0.001(4) 0.028(7) -0.006(6)
C7 0.040(7) 0.026(4) 0.026(5) -0.006(4) 0.018(5) -0.005(5)
C8 0.017(5) 0.020(4) 0.044(7) 0.007(4) 0.011(5) -0.002(5)
C9 0.042(8) 0.026(4) 0.062(10) 0.007(6) 0.023(6) 0.004(5)
C10 0.041(11) 0.044(11) 0.066(13) 0.017(10) 0.016(8) 0.021(7)
C11 0.029(6) 0.038(7) 0.050(8) 0.008(5) -0.010(5) 0.000(4)
C12 0.070(13) 0.022(10) 0.045(14) 0.010(8) 0.031(10) 0.018(8)
C13 0.021(6) 0.024(4) 0.018(6) 0.000(4) -0.005(4) -0.010(4)
C14 0.010(6) 0.028(4) 0.026(6) 0.009(3) 0.007(5) 0.007(5)
C1X 0.023(8) 0.033(5) 0.022(6) 0.000(4) 0.003(6) -0.018(7)
C2X 0.016(8) 0.041(7) 0.028(4) -0.003(4) -0.001(5) -0.010(5)
C3X 0.033(6) 0.053(8) 0.064(6) 0.010(6) -0.004(6) -0.011(5)
C4X 0.061(11) 0.046(10) 0.051(6) -0.003(6) -0.025(12) -0.022(11)
C5X 0.072(9) 0.034(6) 0.034(5) -0.008(4) -0.004(7) -0.018(6)
C6X 0.063(11) 0.022(6) 0.031(5) -0.011(4) 0.025(9) -0.017(8)
C7X 0.054(8) 0.017(4) 0.034(6) -0.001(4) 0.014(5) -0.003(6)
C8X 0.028(5) 0.023(4) 0.037(5) 0.006(4) 0.017(5) -0.001(5)
C9X 0.051(14) 0.026(7) 0.056(12) 0.002(7) 0.020(9) 0.012(8)
C10X 0.054(9) 0.036(6) 0.064(10) 0.017(7) 0.021(7) 0.022(6)
C11X 0.034(7) 0.025(5) 0.053(9) 0.009(5) -0.004(5) 0.005(4)
C12X 0.033(5) 0.015(6) 0.032(8) 0.004(5) 0.011(5) 0.005(4)
C13X 0.019(6) 0.012(3) 0.014(5) -0.003(4) -0.003(4) -0.005(4)
C14X 0.013(7) 0.014(4) 0.015(4) -0.003(3) 0.001(5) 0.000(4)
C15 0.0296(14) 0.0238(13) 0.0213(13) -0.0005(11) 0.0092(11) -0.0047(11)
C16 0.0211(12) 0.0236(13) 0.0189(12) -0.0027(10) -0.0004(10) 0.0036(10)
C17 0.0229(12) 0.0182(12) 0.0166(12) 0.0005(10) 0.0011(10) -0.0002(9)
C18 0.0247(13) 0.0225(13) 0.0229(13) -0.0019(11) 0.0048(11) 0.0008(10)
C19 0.0355(15) 0.0256(14) 0.0140(12) -0.0007(10) 0.0045(11) -0.0026(11)
C20 0.0311(14) 0.0260(14) 0.0155(12) 0.0008(10) -0.0007(11) -0.0039(11)
C21 0.0240(13) 0.0213(13) 0.0179(12) 0.0037(10) -0.0012(10) -0.0027(10)
C22 0.0229(13) 0.0293(15) 0.0263(14) 0.0089(12) -0.0020(11) -0.0028(11)
C23 0.0232(14) 0.0483(19) 0.0341(17) 0.0093(15) -0.0005(13) 0.0034(13)
C24 0.0205(12) 0.0244(13) 0.0175(12) -0.0022(10) -0.0030(10) -0.0004(10)
C25 0.0219(12) 0.0224(13) 0.0161(12) 0.0014(10) 0.0014(10) -0.0031(10)
C26 0.0259(13) 0.0263(14) 0.0174(12) -0.0013(11) 0.0002(10) -0.0035(10)
C27 0.0363(15) 0.0235(14) 0.0174(12) -0.0031(11) 0.0027(11) -0.0054(11)
C28 0.0336(15) 0.0232(14) 0.0215(13) -0.0023(11) 0.0081(11) 0.0002(11)
C29 0.0224(12) 0.0205(12) 0.0214(13) 0.0036(10) 0.0046(10) -0.0015(10)
C30 0.0256(14) 0.0324(16) 0.0375(17) 0.0065(14) 0.0091(13) 0.0028(12)
C31 0.0271(15) 0.055(2) 0.044(2) 0.0065(17) 0.0078(14) 0.0088(14)
O3 0.174(5) 0.087(3) 0.111(4) -0.013(3) -0.010(3) -0.036(3)
O4 0.079(3) 0.104(3) 0.137(4) -0.048(3) -0.016(3) 0.015(2)
O5 0.0373(14) 0.0528(17) 0.072(2) -0.0110(14) 0.0040(13) 0.0012(12)
O6 0.0472(16) 0.097(3) 0.078(2) 0.0194(19) 0.0306(16) 0.0199(16)
C32 0.280(11) 0.038(3) 0.060(4) -0.006(3) -0.036(5) 0.006(4)
C33 0.099(4) 0.052(3) 0.059(3) -0.005(2) 0.005(3) 0.022(3)
C34 0.046(2) 0.088(4) 0.069(3) -0.020(3) 0.009(2) 0.012(2)
C35 0.037(2) 0.071(3) 0.055(3) -0.010(2) 0.0058(18) 0.0099(19)
O7 0.0240(10) 0.0428(13) 0.0394(13) -0.0061(10) -0.0064(9) -0.0028(9)
O8 0.0391(14) 0.0408(15) 0.084(2) -0.0043(14) -0.0168(14) -0.0012(11)
C36 0.0260(14) 0.0420(18) 0.0319(16) -0.0001(14) 0.0006(12) -0.0015(13)
C37 0.0200(13) 0.0416(16) 0.0325(16) -0.0010(14) -0.0033(12) -0.0007(12)
O9 0.0221(9) 0.0353(11) 0.0276(11) 0.0030(9) -0.0044(8) 0.0015(8)
O10 0.0172(9) 0.0366(11) 0.0268(10) 0.0017(9) -0.0041(8) 0.0015(8)
C38 0.0147(11) 0.0389(16) 0.0165(12) 0.0057(11) 0.0004(9) -0.0009(10)
C39 0.0157(12) 0.0412(17) 0.0240(14) 0.0056(12) 0.0002(10) 0.0053(11)
O11 0.0220(9) 0.0232(10) 0.0220(9) 0.0012(8) -0.0010(7) -0.0001(7)
O12 0.0156(8) 0.0252(10) 0.0242(10) -0.0003(8) -0.0026(7) -0.0024(7)
C40 0.0177(11) 0.0267(13) 0.0109(11) -0.0005(10) -0.0002(9) 0.0007(9)
C41 0.0142(10) 0.0251(12) 0.0137(11) -0.0001(10) -0.0021(9) -0.0040(9)
O1W 0.0411(17) 0.064(2) 0.194(5) 0.008(2) 0.033(2) 0.0151(15)

_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 C22 1.232(4) . ?
O2 C30 1.231(4) . ?
N1 C22 1.359(4) . ?
N1 C21 1.403(4) . ?
N1 H1N1 0.82(4) . ?
N2 C21 1.338(3) . ?
N2 C17 1.341(3) . ?
N3 C16 1.498(3) . ?
N3 C24 1.504(3) . ?
N3 C15 1.515(3) . ?
N3 H1N3 0.80(3) . ?
N4 C29 1.337(3) . ?
N4 C25 1.337(3) . ?
N5 C30 1.367(4) . ?
N5 C29 1.394(3) . ?
N5 H1N5 0.89(4) . ?
C1 C6 1.39(4) . ?
C1 C14 1.44(2) . ?
C1 C2 1.442(17) . ?
C2 C3 1.34(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.430(19) . ?
C3 H3A 0.9300 . ?
C4 C5 1.358(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.45(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(12) . ?
C7 C8 1.396(13) . ?
C7 H7A 0.9300 . ?
C8 C13 1.39(2) . ?
C8 C9 1.440(17) . ?
C9 C10 1.327(17) . ?
C9 H9A 0.9300 . ?
C10 C11 1.46(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.29(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.49(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.457(18) . ?
C14 C15 1.46(2) . ?
C1X C14X 1.39(2) . ?
C1X C2X 1.395(16) . ?
C1X C6X 1.51(4) . ?
C2X C3X 1.37(2) . ?
C2X H2XA 0.9300 . ?
C3X C4X 1.43(2) . ?
C3X H3XA 0.9300 . ?
C4X C5X 1.310(16) . ?
C4X H4XA 0.9300 . ?
C5X C6X 1.39(2) . ?
C5X H5XA 0.9300 . ?
C6X C7X 1.387(16) . ?
C7X C8X 1.372(13) . ?
C7X H7XA 0.9300 . ?
C8X C9X 1.407(16) . ?
C8X C13X 1.46(2) . ?
C9X C10X 1.359(17) . ?
C9X H9XA 0.9300 . ?
C10X C11X 1.43(3) . ?
C10X H10B 0.9300 . ?
C11X C12X 1.45(3) . ?
C11X H11B 0.9300 . ?
C12X C13X 1.35(2) . ?
C12X H12B 0.9300 . ?
C13X C14X 1.371(15) . ?
C14X C15 1.566(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9601 . ?
C16 C17 1.506(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.378(4) . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.401(4) . ?
C20 H20A 0.9300 . ?
C22 C23 1.500(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.515(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.384(4) . ?
C26 C27 1.387(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.381(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.398(4) . ?
C28 H28A 0.9300 . ?
C30 C31 1.499(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 C32 1.170(9) . ?
O4 C32 1.261(8) . ?
O4 H4O 0.8200 . ?
O5 C35 1.361(5) . ?
O5 H5O 0.8200 . ?
O6 C35 1.207(5) . ?
C32 C33 1.570(9) . ?
C33 C34 1.269(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.479(6) . ?
C34 H34A 0.9300 . ?
O7 C36 1.325(4) . ?
O7 H7B 0.8200 . ?
O8 C36 1.210(4) . ?
C36 C37 1.479(4) . ?
C37 C37 1.313(6) 3_655 ?
C37 H37A 0.9300 . ?
O9 C38 1.231(4) . ?
O10 C38 1.288(3) . ?
O10 H10O 0.9349 . ?
C38 C39 1.490(4) . ?
C39 C39 1.313(6) 3_656 ?
C39 H39A 0.9300 . ?
O11 C40 1.242(3) . ?
O12 C40 1.286(3) . ?
O12 H12O 0.8814 . ?
C40 C41 1.499(3) . ?
C41 C41 1.329(5) 3_757 ?
C41 H41A 0.9300 . ?
O1W H1W1 0.8284 . ?
O1W H2W1 0.8330 . ?

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
C22 N1 C21 128.6(3) . . ?
C22 N1 H1N1 115(3) . . ?
C21 N1 H1N1 116(3) . . ?
C21 N2 C17 117.9(2) . . ?
C16 N3 C24 112.2(2) . . ?
C16 N3 C15 110.3(2) . . ?
C24 N3 C15 113.3(2) . . ?
C16 N3 H1N3 109(2) . . ?
C24 N3 H1N3 106(2) . . ?
C15 N3 H1N3 106(2) . . ?
C29 N4 C25 118.4(2) . . ?
C30 N5 C29 128.5(3) . . ?
C30 N5 H1N5 114(2) . . ?
C29 N5 H1N5 117(2) . . ?
C6 C1 C14 119.2(15) . . ?
C6 C1 C2 120.5(15) . . ?
C14 C1 C2 120.2(19) . . ?
C3 C2 C1 119.7(14) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 121.6(9) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 118.9(12) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 121.6(13) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C7 C6 C1 122.9(18) . . ?
C7 C6 C5 119.2(17) . . ?
C1 C6 C5 117.6(11) . . ?
C6 C7 C8 120.2(15) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C13 C8 C7 118.8(11) . . ?
C13 C8 C9 120.1(11) . . ?
C7 C8 C9 120.8(13) . . ?
C10 C9 C8 122.5(18) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C9 C10 C11 119.1(16) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 118.9(15) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
C11 C12 C13 125.0(19) . . ?
C11 C12 H12A 117.5 . . ?
C13 C12 H12A 117.5 . . ?
C8 C13 C14 122.1(13) . . ?
C8 C13 C12 114.2(16) . . ?
C14 C13 C12 124(2) . . ?
C1 C14 C13 116.4(18) . . ?
C1 C14 C15 127.1(14) . . ?
C13 C14 C15 116.5(14) . . ?
C14X C1X C2X 129(2) . . ?
C14X C1X C6X 116.1(16) . . ?
C2X C1X C6X 114.7(16) . . ?
C3X C2X C1X 122.7(14) . . ?
C3X C2X H2XA 118.7 . . ?
C1X C2X H2XA 118.7 . . ?
C2X C3X C4X 120.8(10) . . ?
C2X C3X H3XA 119.6 . . ?
C4X C3X H3XA 119.6 . . ?
C5X C4X C3X 119.0(13) . . ?
C5X C4X H4XA 120.5 . . ?
C3X C4X H4XA 120.5 . . ?
C4X C5X C6X 123.4(15) . . ?
C4X C5X H5XA 118.3 . . ?
C6X C5X H5XA 118.3 . . ?
C7X C6X C5X 124.6(14) . . ?
C7X C6X C1X 116.6(14) . . ?
C5X C6X C1X 118.8(13) . . ?
C8X C7X C6X 125.5(13) . . ?
C8X C7X H7XA 117.3 . . ?
C6X C7X H7XA 117.3 . . ?
C7X C8X C9X 122.2(13) . . ?
C7X C8X C13X 118.1(10) . . ?
C9X C8X C13X 119.6(11) . . ?
C10X C9X C8X 120.9(16) . . ?
C10X C9X H9XA 119.5 . . ?
C8X C9X H9XA 119.5 . . ?
C9X C10X C11X 120.3(16) . . ?
C9X C10X H10B 119.8 . . ?
C11X C10X H10B 119.8 . . ?
C10X C11X C12X 119.3(14) . . ?
C10X C11X H11B 120.4 . . ?
C12X C11X H11B 120.4 . . ?
C13X C12X C11X 120.1(18) . . ?
C13X C12X H12B 119.9 . . ?
C11X C12X H12B 119.9 . . ?
C12X C13X C14X 122.8(18) . . ?
C12X C13X C8X 119.7(15) . . ?
C14X C13X C8X 117.5(10) . . ?
C13X C14X C1X 126.1(16) . . ?
C13X C14X C15 121.0(13) . . ?
C1X C14X C15 112.8(13) . . ?
C14 C15 N3 112.5(8) . . ?
N3 C15 C14X 112.2(7) . . ?
C14 C15 H15A 109.1 . . ?
N3 C15 H15A 109.1 . . ?
C14X C15 H15A 120.4 . . ?
C14 C15 H15B 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C14X C15 H15B 97.0 . . ?
H15A C15 H15B 107.8 . . ?
C14 C15 H15C 118.5 . . ?
N3 C15 H15C 109.9 . . ?
C14X C15 H15C 107.4 . . ?
H15A C15 H15C 96.3 . . ?
C14 C15 H15D 97.1 . . ?
N3 C15 H15D 109.4 . . ?
C14X C15 H15D 109.4 . . ?
H15B C15 H15D 119.3 . . ?
H15C C15 H15D 108.5 . . ?
N3 C16 C17 109.9(2) . . ?
N3 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C18 123.6(2) . . ?
N2 C17 C16 114.5(2) . . ?
C18 C17 C16 121.9(2) . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 117.6(2) . . ?
C19 C20 H20A 121.2 . . ?
C21 C20 H20A 121.2 . . ?
N2 C21 C20 122.8(3) . . ?
N2 C21 N1 112.5(2) . . ?
C20 C21 N1 124.7(2) . . ?
O1 C22 N1 122.5(3) . . ?
O1 C22 C23 122.5(3) . . ?
N1 C22 C23 115.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 110.1(2) . . ?
N3 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N3 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
N4 C25 C26 123.6(2) . . ?
N4 C25 C24 114.2(2) . . ?
C26 C25 C24 122.2(2) . . ?
C25 C26 C27 117.2(3) . . ?
C25 C26 H26A 121.4 . . ?
C27 C26 H26A 121.4 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 117.8(3) . . ?
C27 C28 H28A 121.1 . . ?
C29 C28 H28A 121.1 . . ?
N4 C29 N5 112.6(2) . . ?
N4 C29 C28 122.4(2) . . ?
N5 C29 C28 125.0(3) . . ?
O2 C30 N5 122.7(3) . . ?
O2 C30 C31 122.4(3) . . ?
N5 C30 C31 114.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O4 H4O 109.5 . . ?
C35 O5 H5O 109.5 . . ?
O3 C32 O4 123.5(6) . . ?
O3 C32 C33 116.4(6) . . ?
O4 C32 C33 114.4(8) . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 123.5(5) . . ?
C33 C34 H34A 118.2 . . ?
C35 C34 H34A 118.2 . . ?
O6 C35 O5 126.2(4) . . ?
O6 C35 C34 119.5(4) . . ?
O5 C35 C34 114.2(4) . . ?
C36 O7 H7B 109.5 . . ?
O8 C36 O7 123.4(3) . . ?
O8 C36 C37 123.1(3) . . ?
O7 C36 C37 113.5(3) . . ?
C37 C37 C36 124.2(4) 3_655 . ?
C37 C37 H37A 117.9 3_655 . ?
C36 C37 H37A 117.9 . . ?
C38 O10 H10O 109.8 . . ?
O9 C38 O10 124.9(2) . . ?
O9 C38 C39 121.1(3) . . ?
O10 C38 C39 114.0(3) . . ?
C39 C39 C38 122.8(3) 3_656 . ?
C39 C39 H39A 118.6 3_656 . ?
C38 C39 H39A 118.6 . . ?
C40 O12 H12O 106.5 . . ?
O11 C40 O12 124.4(2) . . ?
O11 C40 C41 119.3(2) . . ?
O12 C40 C41 116.3(2) . . ?
C41 C41 C40 123.9(3) 3_757 . ?
C41 C41 H41A 118.0 3_757 . ?
C40 C41 H41A 118.0 . . ?
H1W1 O1W H2W1 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1(3) . . . . ?
C14 C1 C2 C3 -176(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C14 C1 C6 C7 2(3) . . . . ?
C2 C1 C6 C7 -175.4(19) . . . . ?
C14 C1 C6 C5 175.7(19) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
C4 C5 C6 C7 174.7(17) . . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C1 C6 C7 C8 -7(3) . . . . ?
C5 C6 C7 C8 179.6(14) . . . . ?
C6 C7 C8 C13 7(2) . . . . ?
C6 C7 C8 C9 -179.6(17) . . . . ?
C13 C8 C9 C10 -3(3) . . . . ?
C7 C8 C9 C10 -176.9(17) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C13 -2(4) . . . . ?
C7 C8 C13 C14 -2(2) . . . . ?
C9 C8 C13 C14 -175.8(16) . . . . ?
C7 C8 C13 C12 177.1(18) . . . . ?
C9 C8 C13 C12 3(2) . . . . ?
C11 C12 C13 C8 -1(4) . . . . ?
C11 C12 C13 C14 178(3) . . . . ?
C6 C1 C14 C13 3(3) . . . . ?
C2 C1 C14 C13 179.9(17) . . . . ?
C6 C1 C14 C15 -175.1(19) . . . . ?
C2 C1 C14 C15 2(3) . . . . ?
C8 C13 C14 C1 -3(3) . . . . ?
C12 C13 C14 C1 178(2) . . . . ?
C8 C13 C14 C15 175.4(14) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C14X C1X C2X C3X -179(2) . . . . ?
C6X C1X C2X C3X 2(3) . . . . ?
C1X C2X C3X C4X 2(2) . . . . ?
C2X C3X C4X C5X -8(2) . . . . ?
C3X C4X C5X C6X 9(3) . . . . ?
C4X C5X C6X C7X 175.5(17) . . . . ?
C4X C5X C6X C1X -5(3) . . . . ?
C14X C1X C6X C7X -1(3) . . . . ?
C2X C1X C6X C7X 178.9(16) . . . . ?
C14X C1X C6X C5X 179.8(18) . . . . ?
C2X C1X C6X C5X 0(3) . . . . ?
C5X C6X C7X C8X 179.1(16) . . . . ?
C1X C6X C7X C8X 0(2) . . . . ?
C6X C7X C8X C9X -178.7(15) . . . . ?
C6X C7X C8X C13X 0(2) . . . . ?
C7X C8X C9X C10X 177.7(16) . . . . ?
C13X C8X C9X C10X -1(2) . . . . ?
C8X C9X C10X C11X 1(3) . . . . ?
C9X C10X C11X C12X 0(3) . . . . ?
C10X C11X C12X C13X -1(4) . . . . ?
C11X C12X C13X C14X -180(2) . . . . ?
C11X C12X C13X C8X 2(3) . . . . ?
C7X C8X C13X C12X -179.3(19) . . . . ?
C9X C8X C13X C12X -1(2) . . . . ?
C7X C8X C13X C14X 2(2) . . . . ?
C9X C8X C13X C14X -179.5(15) . . . . ?
C12X C13X C14X C1X 178(2) . . . . ?
C8X C13X C14X C1X -4(3) . . . . ?
C12X C13X C14X C15 -7(3) . . . . ?
C8X C13X C14X C15 171.8(12) . . . . ?
C2X C1X C14X C13X -176.9(19) . . . . ?
C6X C1X C14X C13X 3(3) . . . . ?
C2X C1X C14X C15 7(3) . . . . ?
C6X C1X C14X C15 -172.8(15) . . . . ?
C1 C14 C15 N3 96(2) . . . . ?
C13 C14 C15 N3 -82.2(15) . . . . ?
C1 C14 C15 C14X -173(8) . . . . ?
C13 C14 C15 C14X 9(5) . . . . ?
C16 N3 C15 C14 -172.7(6) . . . . ?
C24 N3 C15 C14 -45.9(6) . . . . ?
C16 N3 C15 C14X 172.5(5) . . . . ?
C24 N3 C15 C14X -60.8(6) . . . . ?
C13X C14X C15 C14 -170(7) . . . . ?
C1X C14X C15 C14 6(5) . . . . ?
C13X C14X C15 N3 -76.3(16) . . . . ?
C1X C14X C15 N3 99.6(16) . . . . ?
C24 N3 C16 C17 163.6(2) . . . . ?
C15 N3 C16 C17 -69.1(3) . . . . ?
C21 N2 C17 C18 1.1(4) . . . . ?
C21 N2 C17 C16 -178.2(2) . . . . ?
N3 C16 C17 N2 -40.3(3) . . . . ?
N3 C16 C17 C18 140.4(3) . . . . ?
N2 C17 C18 C19 -1.2(4) . . . . ?
C16 C17 C18 C19 178.0(2) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C17 N2 C21 C20 0.0(4) . . . . ?
C17 N2 C21 N1 -178.7(2) . . . . ?
C19 C20 C21 N2 -0.9(4) . . . . ?
C19 C20 C21 N1 177.6(3) . . . . ?
C22 N1 C21 N2 -179.9(3) . . . . ?
C22 N1 C21 C20 1.4(5) . . . . ?
C21 N1 C22 O1 1.4(5) . . . . ?
C21 N1 C22 C23 -176.0(3) . . . . ?
C16 N3 C24 C25 -149.3(2) . . . . ?
C15 N3 C24 C25 85.0(3) . . . . ?
C29 N4 C25 C26 1.3(4) . . . . ?
C29 N4 C25 C24 179.8(2) . . . . ?
N3 C24 C25 N4 36.3(3) . . . . ?
N3 C24 C25 C26 -145.2(2) . . . . ?
N4 C25 C26 C27 -0.5(4) . . . . ?
C24 C25 C26 C27 -178.9(2) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C25 N4 C29 N5 177.6(2) . . . . ?
C25 N4 C29 C28 -1.8(4) . . . . ?
C30 N5 C29 N4 -177.6(3) . . . . ?
C30 N5 C29 C28 1.8(4) . . . . ?
C27 C28 C29 N4 1.4(4) . . . . ?
C27 C28 C29 N5 -177.9(3) . . . . ?
C29 N5 C30 O2 -5.1(5) . . . . ?
C29 N5 C30 C31 173.7(3) . . . . ?
O3 C32 C33 C34 -173.8(7) . . . . ?
O4 C32 C33 C34 -19.6(9) . . . . ?
C32 C33 C34 C35 -174.6(5) . . . . ?
C33 C34 C35 O6 -168.2(5) . . . . ?
C33 C34 C35 O5 11.5(6) . . . . ?
O8 C36 C37 C37 -171.8(4) . . . 3_655 ?
O7 C36 C37 C37 6.9(6) . . . 3_655 ?
O9 C38 C39 C39 -30.9(5) . . . 3_656 ?
O10 C38 C39 C39 147.3(4) . . . 3_656 ?
O11 C40 C41 C41 -168.2(3) . . . 3_757 ?
O12 C40 C41 C41 10.5(4) . . . 3_757 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.081

#=============================================================================
#End of CIF--Message-Boundary-8143