# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       zengzhzh@yahoo.com.cn
_publ_contact_author_name        'Zhengzhi Zeng'
loop_
_publ_author_name
'Fengping Hou'
'Ju Cheng'
'Pinxian Xi'
'Fengjuan Chen'
'Liang Huang'
'Guoqiang Xie'
'Yanjun Shi'
'Hongyan Liu'
'Decheng Bai'
'Zhengzhi Zeng'

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 854854'
#TrackingRef 'P-1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 N2 O7'
_chemical_formula_weight         510.49

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.837(4)
_cell_length_b                   12.342(6)
_cell_length_c                   13.048(7)
_cell_angle_alpha                108.194(5)
_cell_angle_beta                 90.845(6)
_cell_angle_gamma                90.795(6)
_cell_volume                     1198.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1103
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      22.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_process_details   ?

_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 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8647
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1500
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4391
_reflns_number_gt                1859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0698P)^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         4391
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
C1 C 0.8367(8) 0.6964(5) 0.8671(4) 0.0548(15) Uani 1 1 d . . .
H1 H 0.8445 0.7724 0.8695 0.066 Uiso 1 1 calc R . .
C2 C 0.9785(8) 0.6399(7) 0.8861(4) 0.0724(19) Uani 1 1 d . . .
H2 H 1.0834 0.6783 0.9012 0.087 Uiso 1 1 calc R . .
C3 C 0.9670(10) 0.5300(8) 0.8832(5) 0.086(2) Uani 1 1 d . . .
H3A H 1.0655 0.4936 0.8943 0.103 Uiso 1 1 calc R . .
C4 C 0.8118(11) 0.4688(6) 0.8640(5) 0.084(2) Uani 1 1 d . . .
H4A H 0.8034 0.3936 0.8643 0.101 Uiso 1 1 calc R . .
C5 C 0.6706(8) 0.5276(5) 0.8446(4) 0.0527(15) Uani 1 1 d . . .
C6 C 0.6864(7) 0.6383(5) 0.8447(3) 0.0435(14) Uani 1 1 d . . .
C7 C 0.4964(9) 0.4879(6) 0.8220(4) 0.0591(17) Uani 1 1 d . . .
C8 C 0.5180(6) 0.6790(4) 0.8176(4) 0.0419(13) Uani 1 1 d . . .
C9 C 0.5134(6) 0.7058(4) 0.7137(3) 0.0343(12) Uani 1 1 d . . .
C10 C 0.5794(6) 0.6321(4) 0.6191(4) 0.0416(13) Uani 1 1 d . . .
H10 H 0.6332 0.5665 0.6225 0.050 Uiso 1 1 calc R . .
C11 C 0.5687(6) 0.6516(4) 0.5230(4) 0.0446(14) Uani 1 1 d . . .
H11 H 0.6141 0.6001 0.4619 0.053 Uiso 1 1 calc R . .
C12 C 0.4901(6) 0.7486(4) 0.5161(3) 0.0396(13) Uani 1 1 d . . .
C13 C 0.4282(6) 0.8283(4) 0.6083(3) 0.0375(13) Uani 1 1 d . . .
C14 C 0.4382(6) 0.8022(4) 0.7059(3) 0.0369(12) Uani 1 1 d . . .
C15 C 0.3651(6) 0.8638(4) 0.8892(3) 0.0382(13) Uani 1 1 d . . .
C16 C 0.4420(6) 0.7716(4) 0.9078(3) 0.0342(12) Uani 1 1 d . . .
C17 C 0.4366(6) 0.7660(4) 1.0121(4) 0.0446(14) Uani 1 1 d . . .
H17 H 0.4865 0.7045 1.0270 0.054 Uiso 1 1 calc R . .
C18 C 0.3604(7) 0.8478(4) 1.0945(4) 0.0489(14) Uani 1 1 d . . .
H18 H 0.3615 0.8431 1.1643 0.059 Uiso 1 1 calc R . .
C19 C 0.2825(7) 0.9369(4) 1.0713(4) 0.0477(14) Uani 1 1 d . . .
C20 C 0.2861(7) 0.9455(4) 0.9692(4) 0.0502(15) Uani 1 1 d . . .
H20 H 0.2350 1.0067 0.9543 0.060 Uiso 1 1 calc R . .
C21 C 0.3431(6) 0.9299(4) 0.6052(3) 0.0397(13) Uani 1 1 d . . .
H21 H 0.3110 0.9834 0.6692 0.048 Uiso 1 1 calc R . .
C22 C 0.1675(6) 1.0663(4) 0.4326(4) 0.0411(13) Uani 1 1 d . . .
C23 C 0.0744(6) 1.1734(4) 0.4486(4) 0.0388(13) Uani 1 1 d . . .
C24 C 0.0345(6) 1.2076(5) 0.3604(4) 0.0531(15) Uani 1 1 d . . .
H24 H 0.0667 1.1629 0.2921 0.064 Uiso 1 1 calc R . .
C25 C -0.0520(7) 1.3064(5) 0.3715(5) 0.0632(17) Uani 1 1 d . . .
H25 H -0.0772 1.3283 0.3111 0.076 Uiso 1 1 calc R . .
C26 C -0.1008(7) 1.3722(5) 0.4705(6) 0.0648(17) Uani 1 1 d . . .
H26 H -0.1582 1.4397 0.4783 0.078 Uiso 1 1 calc R . .
C27 C -0.0651(8) 1.3387(6) 0.5581(5) 0.077(2) Uani 1 1 d . . .
H27 H -0.1000 1.3829 0.6260 0.092 Uiso 1 1 calc R . .
C28 C 0.0215(7) 1.2407(5) 0.5475(4) 0.0652(17) Uani 1 1 d . . .
H28 H 0.0451 1.2192 0.6084 0.078 Uiso 1 1 calc R . .
C29 C 0.1378(9) 0.1970(6) 0.8292(5) 0.092(2) Uani 1 1 d . . .
H29A H 0.1893 0.1610 0.8770 0.138 Uiso 1 1 calc R . .
H29B H 0.0318 0.1587 0.8009 0.138 Uiso 1 1 calc R . .
H29C H 0.1168 0.2755 0.8680 0.138 Uiso 1 1 calc R . .
H1N H 0.224(6) 1.097(4) 0.585(4) 0.056(16) Uiso 1 1 d . . .
N1 N 0.3112(5) 0.9472(3) 0.5155(3) 0.0399(11) Uani 1 1 d . . .
N2 N 0.2253(5) 1.0451(4) 0.5217(3) 0.0416(11) Uani 1 1 d . . .
O1 O 0.4291(6) 0.4002(4) 0.8228(3) 0.0892(15) Uani 1 1 d . . .
O2 O 0.4051(5) 0.5718(3) 0.8025(3) 0.0539(10) Uani 1 1 d . . .
O3 O 0.2040(6) 1.0210(3) 1.1483(3) 0.0772(13) Uani 1 1 d . . .
H3 H 0.2019 1.0047 1.2047 0.116 Uiso 1 1 calc R . .
O4 O 0.4720(4) 0.7648(3) 0.4189(2) 0.0543(10) Uani 1 1 d . . .
H4 H 0.5664 0.7737 0.3960 0.081 Uiso 1 1 calc R . .
O5 O 0.3648(4) 0.8821(3) 0.7908(2) 0.0463(9) Uani 1 1 d . . .
O6 O 0.1914(4) 0.9966(3) 0.3429(2) 0.0535(10) Uani 1 1 d . . .
O7 O 0.2491(6) 0.1911(3) 0.7431(3) 0.0814(13) Uani 1 1 d . . .
H7 H 0.2907 0.2545 0.7507 0.122 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
C1 0.057(4) 0.070(4) 0.044(3) 0.028(3) 0.013(3) 0.001(4)
C2 0.060(5) 0.112(6) 0.061(4) 0.049(4) 0.008(3) 0.027(4)
C3 0.082(6) 0.121(7) 0.071(5) 0.054(5) 0.012(4) 0.040(6)
C4 0.109(6) 0.086(5) 0.070(5) 0.043(4) 0.016(4) 0.045(5)
C5 0.069(5) 0.054(4) 0.041(3) 0.022(3) 0.012(3) 0.018(4)
C6 0.046(4) 0.061(4) 0.025(3) 0.015(3) 0.017(2) 0.007(3)
C7 0.086(5) 0.053(4) 0.040(3) 0.015(3) 0.011(3) -0.006(4)
C8 0.037(3) 0.050(4) 0.042(3) 0.020(3) 0.004(2) -0.002(3)
C9 0.029(3) 0.041(3) 0.033(3) 0.010(2) 0.002(2) 0.001(3)
C10 0.041(3) 0.041(3) 0.039(3) 0.007(3) 0.011(2) 0.003(3)
C11 0.048(4) 0.052(4) 0.028(3) 0.004(3) 0.012(2) 0.007(3)
C12 0.043(3) 0.053(4) 0.020(3) 0.009(2) 0.002(2) -0.009(3)
C13 0.045(3) 0.042(3) 0.027(3) 0.014(2) 0.002(2) -0.002(3)
C14 0.036(3) 0.047(3) 0.024(3) 0.006(2) 0.004(2) 0.001(3)
C15 0.056(4) 0.036(3) 0.023(3) 0.009(2) 0.002(2) 0.006(3)
C16 0.036(3) 0.041(3) 0.029(3) 0.014(2) 0.010(2) 0.010(2)
C17 0.058(4) 0.049(3) 0.033(3) 0.021(3) 0.003(3) 0.013(3)
C18 0.067(4) 0.060(4) 0.026(3) 0.022(3) 0.002(3) 0.016(3)
C19 0.071(4) 0.048(4) 0.027(3) 0.013(3) 0.014(3) 0.019(3)
C20 0.072(4) 0.049(4) 0.034(3) 0.019(3) 0.003(3) 0.019(3)
C21 0.055(4) 0.046(3) 0.017(2) 0.010(2) 0.007(2) -0.010(3)
C22 0.047(3) 0.059(4) 0.022(3) 0.020(3) 0.006(2) -0.008(3)
C23 0.039(3) 0.052(4) 0.029(3) 0.019(3) 0.002(2) -0.003(3)
C24 0.053(4) 0.067(4) 0.046(3) 0.026(3) 0.016(3) 0.017(3)
C25 0.052(4) 0.079(5) 0.073(4) 0.044(4) 0.012(3) 0.018(3)
C26 0.051(4) 0.054(4) 0.087(5) 0.018(4) 0.012(4) 0.005(3)
C27 0.082(5) 0.082(5) 0.055(4) 0.003(4) 0.006(4) 0.029(4)
C28 0.077(5) 0.079(5) 0.037(3) 0.014(3) 0.002(3) 0.020(4)
C29 0.104(6) 0.108(6) 0.065(4) 0.026(4) 0.026(4) 0.013(4)
N1 0.053(3) 0.043(3) 0.028(2) 0.017(2) 0.003(2) -0.004(2)
N2 0.058(3) 0.045(3) 0.022(2) 0.011(2) 0.002(2) -0.003(2)
O1 0.139(4) 0.053(3) 0.080(3) 0.027(2) 0.014(3) -0.028(3)
O2 0.060(3) 0.050(2) 0.054(2) 0.0200(19) 0.0026(19) -0.004(2)
O3 0.139(4) 0.071(3) 0.031(2) 0.026(2) 0.029(2) 0.054(3)
O4 0.059(2) 0.080(3) 0.0225(18) 0.0139(17) 0.0131(17) -0.006(2)
O5 0.074(3) 0.047(2) 0.0227(18) 0.0166(16) 0.0076(17) 0.0222(19)
O6 0.082(3) 0.058(2) 0.0222(18) 0.0143(17) 0.0057(18) 0.010(2)
O7 0.116(4) 0.072(3) 0.049(2) 0.009(2) -0.004(2) -0.019(3)

_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
C1 C6 1.350(7) . ?
C1 C2 1.380(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.370(7) . ?
C5 C7 1.439(8) . ?
C6 C8 1.495(7) . ?
C7 O1 1.201(6) . ?
C7 O2 1.353(6) . ?
C8 C9 1.492(6) . ?
C8 C16 1.499(6) . ?
C8 O2 1.540(5) . ?
C9 C14 1.367(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.351(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 O4 1.349(5) . ?
C12 C13 1.393(6) . ?
C13 C14 1.409(6) . ?
C13 C21 1.440(6) . ?
C14 O5 1.372(5) . ?
C15 C20 1.367(6) . ?
C15 O5 1.371(5) . ?
C15 C16 1.381(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 O3 1.360(5) . ?
C19 C20 1.370(6) . ?
C20 H20 0.9300 . ?
C21 N1 1.276(5) . ?
C21 H21 0.9300 . ?
C22 O6 1.236(5) . ?
C22 N2 1.343(6) . ?
C22 C23 1.477(6) . ?
C23 C28 1.372(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.372(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O7 1.417(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 N2 1.372(5) . ?
N2 H1N 0.87(5) . ?
O3 H3 0.8200 . ?
O4 H4 0.8200 . ?
O7 H7 0.8200 . ?

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
C6 C1 C2 118.2(6) . . ?
C6 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.2(7) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C5 C4 C3 115.8(7) . . ?
C5 C4 H4A 122.1 . . ?
C3 C4 H4A 122.1 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 C7 110.4(5) . . ?
C4 C5 C7 128.7(7) . . ?
C1 C6 C5 121.9(6) . . ?
C1 C6 C8 128.2(5) . . ?
C5 C6 C8 109.9(5) . . ?
O1 C7 O2 121.2(6) . . ?
O1 C7 C5 130.6(7) . . ?
O2 C7 C5 108.2(5) . . ?
C9 C8 C6 114.4(4) . . ?
C9 C8 C16 112.1(4) . . ?
C6 C8 C16 114.5(4) . . ?
C9 C8 O2 107.5(4) . . ?
C6 C8 O2 100.8(4) . . ?
C16 C8 O2 106.2(4) . . ?
C14 C9 C10 116.7(4) . . ?
C14 C9 C8 121.3(4) . . ?
C10 C9 C8 122.0(5) . . ?
C11 C10 C9 123.0(5) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
O4 C12 C11 119.3(4) . . ?
O4 C12 C13 120.3(5) . . ?
C11 C12 C13 120.3(4) . . ?
C12 C13 C14 117.7(5) . . ?
C12 C13 C21 122.5(4) . . ?
C14 C13 C21 119.6(4) . . ?
C9 C14 O5 123.9(4) . . ?
C9 C14 C13 122.6(4) . . ?
O5 C14 C13 113.5(4) . . ?
C20 C15 O5 114.9(4) . . ?
C20 C15 C16 121.9(4) . . ?
O5 C15 C16 123.2(4) . . ?
C15 C16 C17 116.8(4) . . ?
C15 C16 C8 121.1(4) . . ?
C17 C16 C8 122.0(4) . . ?
C18 C17 C16 122.6(5) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
O3 C19 C20 117.5(5) . . ?
O3 C19 C18 121.9(4) . . ?
C20 C19 C18 120.6(5) . . ?
C15 C20 C19 119.7(5) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N1 C21 C13 120.7(4) . . ?
N1 C21 H21 119.6 . . ?
C13 C21 H21 119.6 . . ?
O6 C22 N2 119.7(5) . . ?
O6 C22 C23 123.4(4) . . ?
N2 C22 C23 116.9(4) . . ?
C28 C23 C24 117.4(5) . . ?
C28 C23 C22 123.4(5) . . ?
C24 C23 C22 119.2(4) . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.4(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 121.2(5) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 N1 N2 115.8(4) . . ?
C22 N2 N1 121.3(4) . . ?
C22 N2 H1N 121(3) . . ?
N1 N2 H1N 117(3) . . ?
C7 O2 C8 110.6(4) . . ?
C19 O3 H3 109.5 . . ?
C12 O4 H4 109.5 . . ?
C15 O5 C14 118.2(4) . . ?
C29 O7 H7 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
C6 C1 C2 C3 -0.4(8) . . . . ?
C1 C2 C3 C4 -1.9(9) . . . . ?
C2 C3 C4 C5 2.1(9) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C3 C4 C5 C7 179.7(5) . . . . ?
C2 C1 C6 C5 2.4(7) . . . . ?
C2 C1 C6 C8 -177.6(5) . . . . ?
C4 C5 C6 C1 -2.2(7) . . . . ?
C7 C5 C6 C1 178.0(4) . . . . ?
C4 C5 C6 C8 177.8(5) . . . . ?
C7 C5 C6 C8 -1.9(5) . . . . ?
C6 C5 C7 O1 -173.7(5) . . . . ?
C4 C5 C7 O1 6.6(9) . . . . ?
C6 C5 C7 O2 3.2(5) . . . . ?
C4 C5 C7 O2 -176.5(5) . . . . ?
C1 C6 C8 C9 65.1(6) . . . . ?
C5 C6 C8 C9 -114.9(5) . . . . ?
C1 C6 C8 C16 -66.3(6) . . . . ?
C5 C6 C8 C16 113.6(5) . . . . ?
C1 C6 C8 O2 -179.8(4) . . . . ?
C5 C6 C8 O2 0.1(5) . . . . ?
C6 C8 C9 C14 -135.9(5) . . . . ?
C16 C8 C9 C14 -3.3(6) . . . . ?
O2 C8 C9 C14 113.0(5) . . . . ?
C6 C8 C9 C10 46.6(6) . . . . ?
C16 C8 C9 C10 179.2(4) . . . . ?
O2 C8 C9 C10 -64.5(6) . . . . ?
C14 C9 C10 C11 -1.2(7) . . . . ?
C8 C9 C10 C11 176.4(5) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 O4 -176.6(4) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
O4 C12 C13 C14 174.9(4) . . . . ?
C11 C12 C13 C14 -4.4(7) . . . . ?
O4 C12 C13 C21 0.1(7) . . . . ?
C11 C12 C13 C21 -179.1(5) . . . . ?
C10 C9 C14 O5 178.9(4) . . . . ?
C8 C9 C14 O5 1.2(7) . . . . ?
C10 C9 C14 C13 -0.8(7) . . . . ?
C8 C9 C14 C13 -178.4(4) . . . . ?
C12 C13 C14 C9 3.5(7) . . . . ?
C21 C13 C14 C9 178.4(4) . . . . ?
C12 C13 C14 O5 -176.2(4) . . . . ?
C21 C13 C14 O5 -1.3(6) . . . . ?
C20 C15 C16 C17 -0.5(7) . . . . ?
O5 C15 C16 C17 178.1(4) . . . . ?
C20 C15 C16 C8 176.0(5) . . . . ?
O5 C15 C16 C8 -5.5(7) . . . . ?
C9 C8 C16 C15 5.3(6) . . . . ?
C6 C8 C16 C15 137.9(5) . . . . ?
O2 C8 C16 C15 -111.8(5) . . . . ?
C9 C8 C16 C17 -178.4(4) . . . . ?
C6 C8 C16 C17 -45.9(6) . . . . ?
O2 C8 C16 C17 64.4(6) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C8 C16 C17 C18 -177.0(5) . . . . ?
C16 C17 C18 C19 1.9(8) . . . . ?
C17 C18 C19 O3 179.8(5) . . . . ?
C17 C18 C19 C20 -2.1(8) . . . . ?
O5 C15 C20 C19 -178.5(5) . . . . ?
C16 C15 C20 C19 0.2(8) . . . . ?
O3 C19 C20 C15 179.3(5) . . . . ?
C18 C19 C20 C15 1.2(8) . . . . ?
C12 C13 C21 N1 4.6(7) . . . . ?
C14 C13 C21 N1 -170.1(4) . . . . ?
O6 C22 C23 C28 168.1(5) . . . . ?
N2 C22 C23 C28 -10.8(7) . . . . ?
O6 C22 C23 C24 -10.5(7) . . . . ?
N2 C22 C23 C24 170.5(5) . . . . ?
C28 C23 C24 C25 1.2(8) . . . . ?
C22 C23 C24 C25 179.9(5) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C24 C25 C26 C27 -0.8(9) . . . . ?
C25 C26 C27 C28 1.1(10) . . . . ?
C26 C27 C28 C23 -0.2(10) . . . . ?
C24 C23 C28 C27 -0.9(8) . . . . ?
C22 C23 C28 C27 -179.6(5) . . . . ?
C13 C21 N1 N2 178.2(4) . . . . ?
O6 C22 N2 N1 0.1(7) . . . . ?
C23 C22 N2 N1 179.1(4) . . . . ?
C21 N1 N2 C22 -172.3(4) . . . . ?
O1 C7 O2 C8 174.2(4) . . . . ?
C5 C7 O2 C8 -3.1(5) . . . . ?
C9 C8 O2 C7 122.0(4) . . . . ?
C6 C8 O2 C7 1.9(4) . . . . ?
C16 C8 O2 C7 -117.8(4) . . . . ?
C20 C15 O5 C14 -178.4(4) . . . . ?
C16 C15 O5 C14 2.9(7) . . . . ?
C9 C14 O5 C15 -0.8(6) . . . . ?
C13 C14 O5 C15 178.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048