# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2006

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_coden_cambridge         0440
_publ_contact_author             
;
Prof Chuan-Feng Chen
Institute of Chemistry, CAS
Beijing
100080
CHINA
;

_publ_contact_author_email       CCHEN@ICCAS.AC.CN
_publ_contact_author_name        'Prof Chuan-Feng Chen'
loop_
_publ_author_name
'Chuan-Feng Chen'
'Yalin Tang'
'Yong Yang'
'Yazhou Zhang'

data_040924f
_database_code_depnum_ccdc_archive 'CCDC 293557'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            N'-Acetyl-2-(octyloxy)benzohydrazide
_chemical_melting_point          102-3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H26 N2 O3'
_chemical_formula_weight         306.40

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_H-M   P2(1)/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                   8.329(2)
_cell_length_b                   23.399(6)
_cell_length_c                   9.458(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.075(9)
_cell_angle_gamma                90.00
_cell_volume                     1752.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    826
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9000
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3090
_reflns_number_gt                2165
_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^)+(0.0531P)^2^+0.7065P] 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         3090
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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 0.03571(18) 0.28049(5) -0.03657(15) 0.0512(4) Uani 1 1 d . . .
O2 O -0.0800(2) 0.45035(6) -0.13186(17) 0.0694(5) Uani 1 1 d . . .
O3 O 0.2869(2) 0.36282(6) 0.28851(18) 0.0759(6) Uani 1 1 d . . .
N1 N 0.0718(2) 0.38815(7) 0.03249(18) 0.0502(5) Uani 1 1 d . . .
H1 H 0.0977 0.3530 0.0548 0.060 Uiso 1 1 calc R . .
N2 N 0.1502(2) 0.43026(7) 0.13142(18) 0.0515(5) Uani 1 1 d . . .
H2 H 0.1319 0.4659 0.1102 0.062 Uiso 1 1 calc R . .
C1 C 0.3324(4) 0.45982(10) 0.3695(3) 0.0772(8) Uani 1 1 d . . .
H1A H 0.2674 0.4650 0.4364 0.116 Uiso 1 1 calc R . .
H1B H 0.3327 0.4947 0.3161 0.116 Uiso 1 1 calc R . .
H1C H 0.4462 0.4497 0.4250 0.116 Uiso 1 1 calc R . .
C2 C 0.2559(3) 0.41323(9) 0.2619(2) 0.0525(6) Uani 1 1 d . . .
C3 C -0.0427(3) 0.40053(8) -0.0964(2) 0.0436(5) Uani 1 1 d . . .
C4 C -0.1251(2) 0.35190(8) -0.1941(2) 0.0401(5) Uani 1 1 d . . .
C5 C -0.2492(3) 0.36621(9) -0.3251(2) 0.0501(5) Uani 1 1 d . . .
H5 H -0.2726 0.4046 -0.3473 0.060 Uiso 1 1 calc R . .
C6 C -0.3388(3) 0.32572(9) -0.4231(2) 0.0554(6) Uani 1 1 d . . .
H6 H -0.4213 0.3364 -0.5106 0.067 Uiso 1 1 calc R . .
C7 C -0.3039(3) 0.26939(10) -0.3892(2) 0.0590(6) Uani 1 1 d . . .
H7 H -0.3648 0.2415 -0.4538 0.071 Uiso 1 1 calc R . .
C8 C -0.1807(3) 0.25324(9) -0.2615(2) 0.0538(6) Uani 1 1 d . . .
H8 H -0.1585 0.2146 -0.2410 0.065 Uiso 1 1 calc R . .
C9 C -0.0898(2) 0.29387(8) -0.1634(2) 0.0418(5) Uani 1 1 d . . .
C10 C 0.0812(3) 0.22136(8) -0.0021(2) 0.0486(5) Uani 1 1 d . . .
H10A H 0.1154 0.2040 -0.0813 0.058 Uiso 1 1 calc R . .
H10B H -0.0143 0.2002 0.0092 0.058 Uiso 1 1 calc R . .
C11 C 0.2245(3) 0.22069(8) 0.1403(2) 0.0485(5) Uani 1 1 d . . .
H11A H 0.1915 0.2417 0.2153 0.058 Uiso 1 1 calc R . .
H11B H 0.3206 0.2401 0.1250 0.058 Uiso 1 1 calc R . .
C12 C 0.2770(3) 0.16111(8) 0.1973(2) 0.0489(5) Uani 1 1 d . . .
H12A H 0.3193 0.1409 0.1265 0.059 Uiso 1 1 calc R . .
H12B H 0.1794 0.1405 0.2058 0.059 Uiso 1 1 calc R . .
C13 C 0.4129(3) 0.16230(8) 0.3477(2) 0.0503(5) Uani 1 1 d . . .
H13A H 0.5096 0.1829 0.3374 0.060 Uiso 1 1 calc R . .
H13B H 0.3701 0.1837 0.4164 0.060 Uiso 1 1 calc R . .
C14 C 0.4723(3) 0.10453(9) 0.4158(2) 0.0551(6) Uani 1 1 d . . .
H14A H 0.5190 0.0833 0.3496 0.066 Uiso 1 1 calc R . .
H14B H 0.3762 0.0833 0.4254 0.066 Uiso 1 1 calc R . .
C15 C 0.6049(3) 0.10906(10) 0.5677(3) 0.0606(6) Uani 1 1 d . . .
H15A H 0.6997 0.1309 0.5576 0.073 Uiso 1 1 calc R . .
H15B H 0.5572 0.1302 0.6334 0.073 Uiso 1 1 calc R . .
C16 C 0.6695(4) 0.05266(11) 0.6394(3) 0.0777(8) Uani 1 1 d . . .
H16A H 0.7206 0.0318 0.5756 0.093 Uiso 1 1 calc R . .
H16B H 0.5750 0.0303 0.6481 0.093 Uiso 1 1 calc R . .
C17 C 0.7981(4) 0.05913(15) 0.7920(3) 0.1048(11) Uani 1 1 d . . .
H17A H 0.8887 0.0832 0.7852 0.157 Uiso 1 1 calc R . .
H17B H 0.8420 0.0222 0.8288 0.157 Uiso 1 1 calc R . .
H17C H 0.7450 0.0760 0.8586 0.157 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0585(10) 0.0311(7) 0.0507(9) -0.0018(6) -0.0024(7) 0.0017(6)
O2 0.0920(13) 0.0335(8) 0.0580(10) -0.0020(7) -0.0128(8) 0.0058(8)
O3 0.0954(14) 0.0407(9) 0.0647(11) 0.0049(7) -0.0142(9) 0.0038(9)
N1 0.0596(12) 0.0292(9) 0.0479(10) -0.0045(7) -0.0036(9) -0.0003(8)
N2 0.0632(12) 0.0305(9) 0.0461(10) -0.0032(7) -0.0044(9) -0.0014(8)
C1 0.096(2) 0.0531(15) 0.0554(15) -0.0074(11) -0.0165(13) -0.0045(14)
C2 0.0601(15) 0.0384(12) 0.0472(12) 0.0009(9) -0.0007(10) -0.0025(10)
C3 0.0496(13) 0.0343(11) 0.0424(11) -0.0016(9) 0.0077(9) 0.0028(9)
C4 0.0393(11) 0.0371(10) 0.0409(11) -0.0034(8) 0.0082(9) 0.0008(8)
C5 0.0524(14) 0.0439(12) 0.0468(12) 0.0004(9) 0.0051(10) 0.0054(10)
C6 0.0509(14) 0.0572(14) 0.0465(12) -0.0065(10) -0.0019(10) 0.0004(11)
C7 0.0602(15) 0.0529(14) 0.0530(13) -0.0160(11) 0.0017(11) -0.0094(11)
C8 0.0595(15) 0.0356(11) 0.0586(13) -0.0061(10) 0.0073(11) -0.0023(10)
C9 0.0410(12) 0.0399(11) 0.0403(11) -0.0023(8) 0.0063(9) -0.0008(9)
C10 0.0584(14) 0.0303(10) 0.0538(13) 0.0003(9) 0.0127(11) 0.0019(9)
C11 0.0500(13) 0.0357(11) 0.0567(13) 0.0002(9) 0.0121(10) 0.0016(9)
C12 0.0524(13) 0.0357(11) 0.0562(13) -0.0007(9) 0.0135(10) -0.0003(9)
C13 0.0567(14) 0.0391(12) 0.0531(13) -0.0007(9) 0.0142(10) 0.0023(10)
C14 0.0623(15) 0.0426(12) 0.0589(14) 0.0040(10) 0.0165(11) 0.0026(11)
C15 0.0679(16) 0.0525(13) 0.0596(14) 0.0043(11) 0.0172(12) 0.0058(12)
C16 0.095(2) 0.0670(17) 0.0690(17) 0.0171(13) 0.0217(15) 0.0184(15)
C17 0.104(3) 0.126(3) 0.073(2) 0.0290(19) 0.0120(18) 0.032(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.361(2) . ?
O1 C10 1.445(2) . ?
O2 C3 1.226(2) . ?
O3 C2 1.217(2) . ?
N1 C3 1.326(2) . ?
N1 N2 1.376(2) . ?
N1 H1 0.8600 . ?
N2 C2 1.335(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.492(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.492(3) . ?
C4 C5 1.386(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.373(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C10 C11 1.498(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.520(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.505(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C9 O1 C10 119.67(15) . . ?
C3 N1 N2 121.53(16) . . ?
C3 N1 H1 119.2 . . ?
N2 N1 H1 119.2 . . ?
C2 N2 N1 116.91(16) . . ?
C2 N2 H2 121.5 . . ?
N1 N2 H2 121.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 N2 121.13(19) . . ?
O3 C2 C1 123.3(2) . . ?
N2 C2 C1 115.57(18) . . ?
O2 C3 N1 120.53(18) . . ?
O2 C3 C4 121.81(18) . . ?
N1 C3 C4 117.65(17) . . ?
C5 C4 C9 118.04(18) . . ?
C5 C4 C3 116.19(17) . . ?
C9 C4 C3 125.76(17) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C5 118.4(2) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
O1 C9 C8 123.07(18) . . ?
O1 C9 C4 117.41(16) . . ?
C8 C9 C4 119.52(18) . . ?
O1 C10 C11 107.03(16) . . ?
O1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
O1 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C10 C11 C12 113.11(17) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.50(17) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 115.65(17) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 112.71(18) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 114.7(2) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 113.0(2) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C3 N1 N2 C2 176.0(2) . . . . ?
N1 N2 C2 O3 3.4(3) . . . . ?
N1 N2 C2 C1 -177.1(2) . . . . ?
N2 N1 C3 O2 1.1(3) . . . . ?
N2 N1 C3 C4 -177.95(17) . . . . ?
O2 C3 C4 C5 -1.7(3) . . . . ?
N1 C3 C4 C5 177.37(19) . . . . ?
O2 C3 C4 C9 179.5(2) . . . . ?
N1 C3 C4 C9 -1.5(3) . . . . ?
C9 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C5 C6 -178.0(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C10 O1 C9 C8 1.6(3) . . . . ?
C10 O1 C9 C4 -177.90(18) . . . . ?
C7 C8 C9 O1 -178.8(2) . . . . ?
C7 C8 C9 C4 0.7(3) . . . . ?
C5 C4 C9 O1 178.13(18) . . . . ?
C3 C4 C9 O1 -3.0(3) . . . . ?
C5 C4 C9 C8 -1.3(3) . . . . ?
C3 C4 C9 C8 177.5(2) . . . . ?
C9 O1 C10 C11 178.47(18) . . . . ?
O1 C10 C11 C12 175.41(17) . . . . ?
C10 C11 C12 C13 -175.47(18) . . . . ?
C11 C12 C13 C14 179.03(19) . . . . ?
C12 C13 C14 C15 -178.6(2) . . . . ?
C13 C14 C15 C16 -179.4(2) . . . . ?
C14 C15 C16 C17 -178.6(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 H1 O1 0.86 1.90 2.596(2) 136.9 .
N2 H2 O2 0.86 2.03 2.855(2) 160.0 3_565

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.035

#===END

# Attachment '2.cif'

data_040821g
_database_code_depnum_ccdc_archive 'CCDC 293558'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          201-2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H46 N4 O6'
_chemical_formula_weight         534.69

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_H-M   C2/c

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

_cell_length_a                   28.56(2)
_cell_length_b                   14.706(10)
_cell_length_c                   15.859(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.10(2)
_cell_angle_gamma                90.00
_cell_volume                     6127(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    572
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.76

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.886941
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15422
_diffrn_reflns_av_R_equivalents  0.1948
_diffrn_reflns_av_sigmaI/netI    0.2580
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5399
_reflns_number_gt                1419
_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^)+(0.1504P)^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         5399
_refine_ls_number_parameters     339
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.3462
_refine_ls_R_factor_gt           0.1250
_refine_ls_wR_factor_ref         0.3791
_refine_ls_wR_factor_gt          0.2706
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2580(3) 1.1212(4) 0.4922(5) 0.099(2) Uani 1 1 d . . .
O2 O 0.2641(2) 0.8893(3) 0.6952(4) 0.077(2) Uani 1 1 d . . .
O3 O 0.1888(2) 0.9061(3) 0.4140(3) 0.0633(17) Uani 1 1 d . . .
O4 O 0.1341(2) 0.5967(4) 0.4111(4) 0.0688(18) Uani 1 1 d . . .
O5 O 0.2129(2) 0.5894(3) 0.6925(4) 0.077(2) Uani 1 1 d . . .
O6 O 0.1209(3) 0.3617(5) 0.4886(5) 0.107(3) Uani 1 1 d . . .
N1 N 0.2698(3) 1.0508(4) 0.6234(5) 0.072(2) Uani 1 1 d . . .
H1 H 0.2822 1.0496 0.6823 0.087 Uiso 1 1 calc R . .
N2 N 0.2429(3) 0.9789(4) 0.5720(4) 0.060(2) Uani 1 1 d . . .
H2 H 0.2262 0.9853 0.5140 0.072 Uiso 1 1 calc R . .
N3 N 0.1677(3) 0.5093(4) 0.5684(5) 0.065(2) Uani 1 1 d . . .
H3 H 0.1500 0.5089 0.5102 0.077 Uiso 1 1 calc R . .
N4 N 0.1731(3) 0.4303(4) 0.6177(5) 0.066(2) Uani 1 1 d . . .
H4 H 0.1907 0.4274 0.6758 0.080 Uiso 1 1 calc R . .
C1 C 0.3041(4) 1.2023(6) 0.6331(6) 0.088(3) Uani 1 1 d . . .
H1A H 0.3346 1.2122 0.6227 0.132 Uiso 1 1 calc R . .
H1B H 0.3128 1.1899 0.6969 0.132 Uiso 1 1 calc R . .
H1C H 0.2831 1.2556 0.6156 0.132 Uiso 1 1 calc R . .
C2 C 0.2757(4) 1.1230(6) 0.5772(7) 0.070(3) Uani 1 1 d . . .
C3 C 0.2425(3) 0.8994(5) 0.6117(6) 0.050(2) Uani 1 1 d . . .
C4 C 0.2127(3) 0.8247(5) 0.5524(5) 0.040(2) Uani 1 1 d . . .
C5 C 0.1864(3) 0.8265(5) 0.4556(5) 0.048(2) Uani 1 1 d . . .
C6 C 0.1604(3) 0.7509(5) 0.4094(5) 0.052(2) Uani 1 1 d . . .
H6 H 0.1428 0.7532 0.3461 0.062 Uiso 1 1 calc R . .
C7 C 0.1599(3) 0.6725(5) 0.4556(5) 0.048(2) Uani 1 1 d . . .
C8 C 0.1851(3) 0.6675(5) 0.5516(5) 0.047(2) Uani 1 1 d . . .
C9 C 0.2099(3) 0.7451(5) 0.5946(5) 0.050(2) Uani 1 1 d . . .
H9 H 0.2262 0.7432 0.6581 0.060 Uiso 1 1 calc R . .
C10 C 0.1890(3) 0.5848(5) 0.6083(6) 0.050(2) Uani 1 1 d . . .
C11 C 0.1490(4) 0.3586(6) 0.5688(8) 0.075(3) Uani 1 1 d . . .
C12 C 0.1612(4) 0.2711(6) 0.6219(7) 0.105(4) Uani 1 1 d . . .
H12A H 0.1357 0.2264 0.5909 0.158 Uiso 1 1 d R . .
H12B H 0.1619 0.2812 0.6822 0.158 Uiso 1 1 d R . .
H12C H 0.1938 0.2497 0.6265 0.158 Uiso 1 1 d R . .
C13 C 0.1637(4) 0.9142(5) 0.3172(6) 0.076(3) Uani 1 1 d D . .
H13A H 0.1277 0.9006 0.2981 0.091 Uiso 1 1 calc R . .
H13B H 0.1781 0.8718 0.2872 0.091 Uiso 1 1 calc R . .
C14 C 0.1706(4) 1.0112(5) 0.2912(6) 0.077(3) Uani 1 1 d D . .
H14A H 0.1635 1.0520 0.3328 0.093 Uiso 1 1 calc R . .
H14B H 0.2061 1.0193 0.3011 0.093 Uiso 1 1 calc R . .
C15 C 0.1384(7) 1.0403(9) 0.1941(8) 0.196(8) Uani 1 1 d D . .
H15A H 0.1086 1.0699 0.1966 0.235 Uiso 1 1 calc R . .
H15B H 0.1575 1.0873 0.1787 0.235 Uiso 1 1 calc R . .
C16 C 0.1198(7) 0.9795(9) 0.1160(9) 0.223(9) Uani 1 1 d D . .
H16A H 0.1006 0.9307 0.1285 0.268 Uiso 1 1 calc R . .
H16B H 0.1486 0.9525 0.1072 0.268 Uiso 1 1 calc R . .
C17 C 0.0860(5) 1.0284(10) 0.0280(9) 0.186(7) Uani 1 1 d D . .
H17A H 0.0504 1.0279 0.0195 0.223 Uiso 1 1 calc R . .
H17B H 0.0970 1.0904 0.0259 0.223 Uiso 1 1 calc R . .
C18 C 0.0958(7) 0.9683(14) -0.0398(15) 0.307(13) Uani 1 1 d DU . .
H18A H 0.1040 1.0064 -0.0820 0.368 Uiso 1 1 calc R . .
H18B H 0.1254 0.9310 -0.0070 0.368 Uiso 1 1 calc R . .
C19 C 0.0529(7) 0.9076(14) -0.0937(14) 0.291 Uiso 1 1 d D . .
H19A H 0.0246 0.9444 -0.1331 0.349 Uiso 1 1 calc R . .
H19B H 0.0418 0.8743 -0.0521 0.349 Uiso 1 1 calc R . .
C20 C 0.0674(7) 0.8399(12) -0.1527(12) 0.265(10) Uani 1 1 d DU . .
H20A H 0.0381 0.8048 -0.1890 0.398 Uiso 1 1 calc R . .
H20B H 0.0936 0.8000 -0.1138 0.398 Uiso 1 1 calc R . .
H20C H 0.0798 0.8724 -0.1924 0.398 Uiso 1 1 calc R . .
C21 C 0.1098(4) 0.5939(5) 0.3123(5) 0.070(3) Uani 1 1 d D . .
H21A H 0.1342 0.6070 0.2853 0.084 Uiso 1 1 calc R . .
H21B H 0.0824 0.6381 0.2900 0.084 Uiso 1 1 calc R . .
C22 C 0.0891(4) 0.4984(6) 0.2883(6) 0.089(3) Uani 1 1 d D . .
H22A H 0.0619 0.4888 0.3095 0.107 Uiso 1 1 calc R . .
H22B H 0.1158 0.4547 0.3191 0.107 Uiso 1 1 calc R . .
C23 C 0.0690(5) 0.4832(7) 0.1852(6) 0.118(4) Uani 1 1 d D . .
H23A H 0.0401 0.5231 0.1561 0.141 Uiso 1 1 calc R . .
H23B H 0.0952 0.5011 0.1641 0.141 Uiso 1 1 calc R . .
C24 C 0.0527(5) 0.3865(7) 0.1531(7) 0.130(5) Uani 1 1 d D . .
H24A H 0.0256 0.3684 0.1720 0.156 Uiso 1 1 calc R . .
H24B H 0.0812 0.3457 0.1821 0.156 Uiso 1 1 calc R . .
C25 C 0.0341(6) 0.3774(9) 0.0489(8) 0.157(6) Uani 1 1 d D . .
H25A H 0.0041 0.4150 0.0213 0.189 Uiso 1 1 calc R . .
H25B H 0.0602 0.4022 0.0306 0.189 Uiso 1 1 calc R . .
C26 C 0.0213(7) 0.2838(10) 0.0090(10) 0.205(8) Uani 1 1 d D . .
H26A H -0.0067 0.2601 0.0224 0.246 Uiso 1 1 calc R . .
H26B H 0.0505 0.2445 0.0387 0.246 Uiso 1 1 calc R . .
C27 C 0.0067(7) 0.2800(10) -0.0946(9) 0.193(7) Uani 1 1 d D . .
H27A H -0.0172 0.3290 -0.1223 0.232 Uiso 1 1 calc R . .
H27B H 0.0370 0.2926 -0.1061 0.232 Uiso 1 1 calc R . .
C28 C -0.0165(8) 0.1931(12) -0.1441(14) 0.283(11) Uani 1 1 d DU . .
H28A H 0.0068 0.1437 -0.1190 0.425 Uiso 1 1 calc R . .
H28B H -0.0235 0.1995 -0.2081 0.425 Uiso 1 1 calc R . .
H28C H -0.0477 0.1808 -0.1364 0.425 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.174(7) 0.064(4) 0.053(4) 0.006(4) 0.038(5) -0.018(4)
O2 0.135(6) 0.042(4) 0.038(4) -0.002(3) 0.017(4) -0.002(4)
O3 0.107(5) 0.039(3) 0.031(3) 0.002(3) 0.013(3) 0.000(3)
O4 0.100(5) 0.048(4) 0.048(4) 0.005(3) 0.017(3) -0.011(3)
O5 0.127(6) 0.047(4) 0.039(4) 0.005(3) 0.014(4) -0.009(4)
O6 0.154(7) 0.080(5) 0.055(5) -0.004(4) 0.007(5) -0.033(5)
N1 0.132(7) 0.038(4) 0.044(5) 0.007(4) 0.032(5) -0.010(5)
N2 0.100(6) 0.032(4) 0.042(4) -0.006(4) 0.021(4) -0.007(4)
N3 0.102(6) 0.038(4) 0.045(4) 0.001(4) 0.019(4) -0.008(4)
N4 0.115(7) 0.039(4) 0.044(4) 0.003(4) 0.031(4) -0.011(4)
C1 0.138(10) 0.052(6) 0.072(7) -0.002(5) 0.040(7) -0.030(6)
C2 0.099(8) 0.053(6) 0.059(7) -0.006(6) 0.030(6) -0.006(6)
C3 0.063(6) 0.042(5) 0.047(6) -0.001(5) 0.024(5) 0.009(5)
C4 0.065(6) 0.025(4) 0.028(5) 0.004(4) 0.016(4) 0.007(4)
C5 0.072(7) 0.033(5) 0.047(5) 0.008(4) 0.031(5) 0.013(5)
C6 0.074(7) 0.038(5) 0.034(5) -0.006(4) 0.012(4) 0.001(5)
C7 0.067(7) 0.029(5) 0.045(5) -0.006(4) 0.019(5) -0.001(5)
C8 0.065(6) 0.038(5) 0.037(5) 0.001(4) 0.019(4) 0.001(4)
C9 0.072(7) 0.046(5) 0.029(5) 0.003(4) 0.017(4) 0.006(5)
C10 0.076(7) 0.043(5) 0.031(5) 0.002(4) 0.022(5) 0.011(5)
C11 0.109(9) 0.047(6) 0.069(7) -0.001(6) 0.036(7) -0.023(6)
C12 0.161(11) 0.055(7) 0.101(9) 0.003(6) 0.054(8) -0.021(7)
C13 0.109(8) 0.067(7) 0.040(6) 0.010(5) 0.017(5) -0.002(6)
C14 0.121(9) 0.049(6) 0.059(6) 0.015(5) 0.032(6) -0.015(6)
C15 0.38(3) 0.093(10) 0.095(12) 0.035(9) 0.070(14) -0.051(13)
C16 0.33(3) 0.164(17) 0.153(18) 0.063(14) 0.069(18) -0.053(17)
C17 0.188(16) 0.244(19) 0.110(12) 0.099(13) 0.041(11) 0.029(13)
C18 0.301(16) 0.321(16) 0.307(16) 0.005(10) 0.127(10) 0.006(10)
C20 0.266(13) 0.273(13) 0.266(13) -0.007(9) 0.113(9) 0.012(9)
C21 0.095(7) 0.067(6) 0.030(5) 0.003(4) 0.005(5) -0.011(6)
C22 0.114(9) 0.078(8) 0.056(7) -0.006(6) 0.013(6) -0.025(7)
C23 0.163(12) 0.099(9) 0.068(8) -0.007(7) 0.020(8) -0.036(8)
C24 0.153(12) 0.109(10) 0.100(10) -0.030(8) 0.020(9) -0.031(9)
C25 0.189(15) 0.147(14) 0.113(12) -0.035(10) 0.035(11) -0.046(11)
C26 0.27(2) 0.149(15) 0.183(19) -0.061(14) 0.072(16) -0.057(14)
C27 0.29(2) 0.154(14) 0.086(11) -0.033(10) 0.021(12) 0.001(13)
C28 0.291(14) 0.279(14) 0.280(14) 0.005(9) 0.112(10) -0.006(9)

_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 C2 1.240(10) . ?
O2 C3 1.231(9) . ?
O3 C5 1.359(8) . ?
O3 C13 1.422(9) . ?
O4 C7 1.370(8) . ?
O4 C21 1.444(9) . ?
O5 C10 1.240(9) . ?
O6 C11 1.209(10) . ?
N1 C2 1.337(10) . ?
N1 N2 1.373(8) . ?
N1 H1 0.8600 . ?
N2 C3 1.330(9) . ?
N2 H2 0.8600 . ?
N3 C10 1.305(9) . ?
N3 N4 1.376(8) . ?
N3 H3 0.8600 . ?
N4 C11 1.330(10) . ?
N4 H4 0.8600 . ?
C1 C2 1.496(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.478(10) . ?
C4 C9 1.366(9) . ?
C4 C5 1.420(10) . ?
C5 C6 1.378(10) . ?
C6 C7 1.369(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(10) . ?
C8 C9 1.375(10) . ?
C8 C10 1.490(10) . ?
C9 H9 0.9300 . ?
C11 C12 1.503(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9602 . ?
C12 H12C 0.9600 . ?
C13 C14 1.519(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.513(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.449(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.530(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.500(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.485(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.530(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.514(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.522(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.520(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.530(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.499(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.529(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.510(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C5 O3 C13 119.8(6) . . ?
C7 O4 C21 120.9(6) . . ?
C2 N1 N2 116.6(7) . . ?
C2 N1 H1 121.7 . . ?
N2 N1 H1 121.7 . . ?
C3 N2 N1 120.2(7) . . ?
C3 N2 H2 119.9 . . ?
N1 N2 H2 119.9 . . ?
C10 N3 N4 121.1(7) . . ?
C10 N3 H3 119.5 . . ?
N4 N3 H3 119.5 . . ?
C11 N4 N3 114.8(7) . . ?
C11 N4 H4 122.6 . . ?
N3 N4 H4 122.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 119.6(9) . . ?
O1 C2 C1 123.7(9) . . ?
N1 C2 C1 116.7(9) . . ?
O2 C3 N2 121.4(8) . . ?
O2 C3 C4 121.0(7) . . ?
N2 C3 C4 117.5(7) . . ?
C9 C4 C5 115.9(7) . . ?
C9 C4 C3 117.1(7) . . ?
C5 C4 C3 127.0(7) . . ?
O3 C5 C6 123.8(7) . . ?
O3 C5 C4 115.8(7) . . ?
C6 C5 C4 120.4(7) . . ?
C7 C6 C5 120.8(8) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 O4 121.8(7) . . ?
C6 C7 C8 121.0(8) . . ?
O4 C7 C8 117.2(7) . . ?
C9 C8 C7 116.0(7) . . ?
C9 C8 C10 118.4(7) . . ?
C7 C8 C10 125.6(8) . . ?
C4 C9 C8 125.9(7) . . ?
C4 C9 H9 117.0 . . ?
C8 C9 H9 117.0 . . ?
O5 C10 N3 121.6(8) . . ?
O5 C10 C8 119.0(8) . . ?
N3 C10 C8 119.4(7) . . ?
O6 C11 N4 124.3(9) . . ?
O6 C11 C12 122.2(10) . . ?
N4 C11 C12 113.5(9) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.1 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 107.9(7) . . ?
O3 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
O3 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C13 116.7(8) . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C14 124.6(11) . . ?
C16 C15 H15A 106.2 . . ?
C14 C15 H15A 106.2 . . ?
C16 C15 H15B 106.2 . . ?
C14 C15 H15B 106.2 . . ?
H15A C15 H15B 106.4 . . ?
C15 C16 C17 112.2(12) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 98.5(15) . . ?
C18 C17 H17A 112.1 . . ?
C16 C17 H17A 112.1 . . ?
C18 C17 H17B 112.1 . . ?
C16 C17 H17B 112.1 . . ?
H17A C17 H17B 109.7 . . ?
C19 C18 C17 115.1(13) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 112.6(13) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C22 105.9(6) . . ?
O4 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
O4 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 110.6(7) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 115.8(8) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 112.0(9) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 117.4(11) . . ?
C26 C25 H25A 107.9 . . ?
C24 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C24 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C25 C26 C27 113.9(12) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 117.9(14) . . ?
C28 C27 H27A 107.8 . . ?
C26 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C2 N1 N2 C3 168.7(8) . . . . ?
C10 N3 N4 C11 179.3(8) . . . . ?
N2 N1 C2 O1 -1.3(13) . . . . ?
N2 N1 C2 C1 178.7(8) . . . . ?
N1 N2 C3 O2 3.3(12) . . . . ?
N1 N2 C3 C4 180.0(7) . . . . ?
O2 C3 C4 C9 0.8(11) . . . . ?
N2 C3 C4 C9 -175.9(7) . . . . ?
O2 C3 C4 C5 -179.3(8) . . . . ?
N2 C3 C4 C5 4.0(12) . . . . ?
C13 O3 C5 C6 -0.5(11) . . . . ?
C13 O3 C5 C4 179.9(7) . . . . ?
C9 C4 C5 O3 179.2(7) . . . . ?
C3 C4 C5 O3 -0.8(11) . . . . ?
C9 C4 C5 C6 -0.4(11) . . . . ?
C3 C4 C5 C6 179.6(7) . . . . ?
O3 C5 C6 C7 179.4(7) . . . . ?
C4 C5 C6 C7 -1.0(12) . . . . ?
C5 C6 C7 O4 179.7(7) . . . . ?
C5 C6 C7 C8 1.5(12) . . . . ?
C21 O4 C7 C6 5.5(12) . . . . ?
C21 O4 C7 C8 -176.2(7) . . . . ?
C6 C7 C8 C9 -0.5(12) . . . . ?
O4 C7 C8 C9 -178.8(7) . . . . ?
C6 C7 C8 C10 -177.1(8) . . . . ?
O4 C7 C8 C10 4.6(12) . . . . ?
C5 C4 C9 C8 1.4(12) . . . . ?
C3 C4 C9 C8 -178.6(7) . . . . ?
C7 C8 C9 C4 -1.0(12) . . . . ?
C10 C8 C9 C4 175.9(8) . . . . ?
N4 N3 C10 O5 -3.4(13) . . . . ?
N4 N3 C10 C8 176.1(7) . . . . ?
C9 C8 C10 O5 2.6(12) . . . . ?
C7 C8 C10 O5 179.1(8) . . . . ?
C9 C8 C10 N3 -176.9(8) . . . . ?
C7 C8 C10 N3 -0.3(12) . . . . ?
N3 N4 C11 O6 -5.7(15) . . . . ?
N3 N4 C11 C12 172.3(8) . . . . ?
C5 O3 C13 C14 177.2(7) . . . . ?
O3 C13 C14 C15 -168.2(11) . . . . ?
C13 C14 C15 C16 -29(2) . . . . ?
C14 C15 C16 C17 177.1(13) . . . . ?
C15 C16 C17 C18 152.4(16) . . . . ?
C16 C17 C18 C19 107(2) . . . . ?
C17 C18 C19 C20 -172.8(17) . . . . ?
C7 O4 C21 C22 175.6(7) . . . . ?
O4 C21 C22 C23 -172.1(9) . . . . ?
C21 C22 C23 C24 173.2(10) . . . . ?
C22 C23 C24 C25 -178.8(11) . . . . ?
C23 C24 C25 C26 174.6(13) . . . . ?
C24 C25 C26 C27 -176.0(15) . . . . ?
C25 C26 C27 C28 -168.4(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.072

#====END