# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Siyu Ye'
_publ_contact_author_email       sivyerty@pku.edu.cn
loop_
_publ_author_name
'Zhixiang Yu'
'Siyu Ye'

data_sa750
_database_code_depnum_ccdc_archive 'CCDC 795984'
#TrackingRef 'product-3g.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 N O4'
_chemical_formula_sum            'C26 H21 N O4'
_chemical_formula_weight         411.44

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                   8.3226(18)
_cell_length_b                   13.634(3)
_cell_length_c                   18.604(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.480(3)
_cell_angle_gamma                90.00
_cell_volume                     2061.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    616
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14953
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3616
_reflns_number_gt                3377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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^)+(0.0287P)^2^+0.7799P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3616
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.240
_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 0.15224(16) 0.28823(10) 0.26941(7) 0.0360(3) Uani 1 1 d . . .
O2 O -0.2637(2) 0.65965(14) 0.41208(12) 0.0716(6) Uani 1 1 d . . .
O3 O -0.4042(2) 0.52764(14) 0.41697(11) 0.0657(5) Uani 1 1 d . . .
O4 O 0.23310(19) 0.58323(11) 0.16268(9) 0.0497(4) Uani 1 1 d . . .
N1 N -0.2767(2) 0.57025(16) 0.41230(11) 0.0493(5) Uani 1 1 d . . .
C1 C 0.3024(2) 0.33355(15) 0.31256(11) 0.0359(5) Uani 1 1 d . . .
C2 C 0.4550(3) 0.28643(17) 0.29258(13) 0.0441(6) Uani 1 1 d . . .
H2A H 0.4308 0.2254 0.2634 0.053 Uiso 1 1 calc R . .
H2B H 0.5476 0.2766 0.3354 0.053 Uiso 1 1 calc R . .
C3 C 0.4745(3) 0.37794(18) 0.24583(14) 0.0494(6) Uani 1 1 d . . .
H3A H 0.4548 0.3645 0.1923 0.059 Uiso 1 1 calc R . .
H3B H 0.5801 0.4129 0.2630 0.059 Uiso 1 1 calc R . .
C4 C 0.3259(2) 0.42790(15) 0.26999(11) 0.0359(5) Uani 1 1 d . . .
H4A H 0.3554 0.4873 0.3017 0.043 Uiso 1 1 calc R . .
C5 C 0.1678(2) 0.43636(14) 0.21412(11) 0.0323(5) Uani 1 1 d . . .
C6 C 0.0824(2) 0.35152(15) 0.21543(11) 0.0321(5) Uani 1 1 d . . .
C7 C 0.2869(3) 0.33829(16) 0.39208(11) 0.0383(5) Uani 1 1 d . . .
H7A H 0.2760 0.2710 0.4104 0.046 Uiso 1 1 calc R . .
H7B H 0.3880 0.3676 0.4223 0.046 Uiso 1 1 calc R . .
C8 C 0.1396(3) 0.39845(15) 0.40040(11) 0.0346(5) Uani 1 1 d . . .
C9 C 0.1507(3) 0.49975(16) 0.40610(11) 0.0372(5) Uani 1 1 d . . .
H9A H 0.2539 0.5306 0.4081 0.045 Uiso 1 1 calc R . .
C10 C 0.0152(3) 0.55679(16) 0.40898(12) 0.0398(5) Uani 1 1 d . . .
H10A H 0.0237 0.6262 0.4119 0.048 Uiso 1 1 calc R . .
C11 C -0.1325(2) 0.51061(16) 0.40748(11) 0.0373(5) Uani 1 1 d . . .
C12 C -0.1476(3) 0.40967(17) 0.40348(12) 0.0430(5) Uani 1 1 d . . .
H12A H -0.2501 0.3791 0.4036 0.052 Uiso 1 1 calc R . .
C13 C -0.0119(3) 0.35421(16) 0.39932(12) 0.0407(5) Uani 1 1 d . . .
H13A H -0.0215 0.2849 0.3957 0.049 Uiso 1 1 calc R . .
C14 C 0.1250(3) 0.52437(15) 0.16983(11) 0.0348(5) Uani 1 1 d . . .
C15 C -0.0511(3) 0.54583(14) 0.13479(11) 0.0340(5) Uani 1 1 d . . .
C16 C -0.0876(3) 0.57714(15) 0.06228(12) 0.0423(5) Uani 1 1 d . . .
H16A H -0.0009 0.5881 0.0374 0.051 Uiso 1 1 calc R . .
C17 C -0.2477(3) 0.59247(17) 0.02597(14) 0.0550(7) Uani 1 1 d . . .
H17A H -0.2716 0.6120 -0.0242 0.066 Uiso 1 1 calc R . .
C18 C -0.3736(3) 0.57951(17) 0.06242(16) 0.0587(7) Uani 1 1 d . . .
H18A H -0.4844 0.5892 0.0371 0.070 Uiso 1 1 calc R . .
C19 C -0.3388(3) 0.55240(16) 0.13572(16) 0.0515(6) Uani 1 1 d . . .
H19A H -0.4255 0.5461 0.1613 0.062 Uiso 1 1 calc R . .
C20 C -0.1778(3) 0.53432(15) 0.17197(13) 0.0414(5) Uani 1 1 d . . .
H20A H -0.1542 0.5141 0.2220 0.050 Uiso 1 1 calc R . .
C21 C -0.0671(2) 0.31220(14) 0.16689(11) 0.0325(5) Uani 1 1 d . . .
C22 C -0.0937(3) 0.32721(15) 0.09132(11) 0.0353(5) Uani 1 1 d . . .
H22A H -0.0146 0.3620 0.0714 0.042 Uiso 1 1 calc R . .
C23 C -0.2348(3) 0.29189(15) 0.04480(12) 0.0414(5) Uani 1 1 d . . .
H23A H -0.2526 0.3029 -0.0067 0.050 Uiso 1 1 calc R . .
C24 C -0.3493(3) 0.24063(16) 0.07369(13) 0.0440(6) Uani 1 1 d . . .
H24A H -0.4474 0.2176 0.0421 0.053 Uiso 1 1 calc R . .
C25 C -0.3216(3) 0.22280(16) 0.14835(13) 0.0436(6) Uani 1 1 d . . .
H25A H -0.3997 0.1863 0.1678 0.052 Uiso 1 1 calc R . .
C26 C -0.1806(3) 0.25775(15) 0.19529(12) 0.0383(5) Uani 1 1 d . . .
H26A H -0.1616 0.2446 0.2466 0.046 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 0.0344(8) 0.0364(8) 0.0360(8) 0.0054(6) 0.0053(6) -0.0015(6)
O2 0.0569(12) 0.0531(12) 0.1063(17) 0.0023(11) 0.0209(11) 0.0165(10)
O3 0.0321(9) 0.0803(13) 0.0834(14) -0.0084(10) 0.0099(9) 0.0003(9)
O4 0.0432(9) 0.0466(9) 0.0594(11) 0.0129(8) 0.0113(8) -0.0082(8)
N1 0.0358(11) 0.0591(14) 0.0505(12) -0.0019(10) 0.0036(9) 0.0074(10)
C1 0.0308(11) 0.0379(12) 0.0379(12) 0.0018(9) 0.0048(9) -0.0006(9)
C2 0.0368(12) 0.0474(14) 0.0489(14) 0.0018(11) 0.0106(10) 0.0025(10)
C3 0.0353(12) 0.0624(16) 0.0515(15) 0.0089(12) 0.0115(11) -0.0004(11)
C4 0.0340(11) 0.0388(12) 0.0343(11) 0.0018(9) 0.0058(9) -0.0034(9)
C5 0.0321(11) 0.0352(11) 0.0307(11) 0.0001(8) 0.0089(9) -0.0007(9)
C6 0.0324(11) 0.0350(11) 0.0306(11) 0.0008(8) 0.0101(9) 0.0031(9)
C7 0.0363(12) 0.0405(12) 0.0363(12) 0.0053(9) 0.0040(9) 0.0038(10)
C8 0.0371(11) 0.0392(12) 0.0265(10) 0.0053(8) 0.0045(9) 0.0020(9)
C9 0.0330(11) 0.0402(12) 0.0377(12) 0.0017(9) 0.0066(9) -0.0032(10)
C10 0.0407(12) 0.0354(12) 0.0422(13) 0.0029(9) 0.0068(10) 0.0013(10)
C11 0.0306(11) 0.0458(13) 0.0340(11) 0.0012(9) 0.0033(9) 0.0053(10)
C12 0.0334(12) 0.0511(14) 0.0439(13) -0.0003(10) 0.0072(10) -0.0060(10)
C13 0.0459(13) 0.0380(12) 0.0383(12) 0.0012(9) 0.0095(10) -0.0030(10)
C14 0.0382(12) 0.0354(11) 0.0324(11) 0.0006(9) 0.0108(9) -0.0042(9)
C15 0.0393(12) 0.0263(10) 0.0361(11) 0.0001(8) 0.0077(9) -0.0006(9)
C16 0.0516(14) 0.0342(12) 0.0407(13) 0.0018(10) 0.0087(11) 0.0051(11)
C17 0.0662(17) 0.0431(14) 0.0480(15) 0.0027(11) -0.0048(13) 0.0084(12)
C18 0.0460(15) 0.0352(13) 0.082(2) -0.0011(13) -0.0134(14) 0.0039(11)
C19 0.0377(13) 0.0346(13) 0.0834(19) 0.0009(12) 0.0162(13) 0.0006(10)
C20 0.0411(12) 0.0346(12) 0.0494(13) 0.0013(10) 0.0118(10) -0.0001(10)
C21 0.0337(11) 0.0284(10) 0.0363(11) -0.0013(8) 0.0092(9) 0.0011(9)
C22 0.0379(11) 0.0327(11) 0.0354(11) 0.0002(9) 0.0084(9) -0.0004(9)
C23 0.0456(13) 0.0374(12) 0.0370(12) -0.0042(9) -0.0003(10) 0.0040(10)
C24 0.0333(12) 0.0415(13) 0.0538(14) -0.0109(11) 0.0017(10) -0.0007(10)
C25 0.0391(12) 0.0398(13) 0.0554(15) -0.0093(10) 0.0180(11) -0.0056(10)
C26 0.0396(12) 0.0371(12) 0.0394(12) -0.0036(9) 0.0110(10) -0.0017(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.356(2) . ?
O1 C1 1.468(2) . ?
O2 N1 1.224(3) . ?
O3 N1 1.229(2) . ?
O4 C14 1.234(2) . ?
N1 C11 1.468(3) . ?
C1 C7 1.514(3) . ?
C1 C2 1.539(3) . ?
C1 C4 1.545(3) . ?
C2 C3 1.549(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.561(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.495(3) . ?
C4 H4A 1.0000 . ?
C5 C6 1.361(3) . ?
C5 C14 1.455(3) . ?
C6 C21 1.471(3) . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.387(3) . ?
C8 C13 1.394(3) . ?
C9 C10 1.380(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(3) . ?
C12 C13 1.375(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.499(3) . ?
C15 C16 1.385(3) . ?
C15 C20 1.389(3) . ?
C16 C17 1.374(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.393(3) . ?
C22 C23 1.385(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

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 O1 C1 108.38(15) . . ?
O2 N1 O3 123.3(2) . . ?
O2 N1 C11 118.5(2) . . ?
O3 N1 C11 118.2(2) . . ?
O1 C1 C7 108.07(16) . . ?
O1 C1 C2 109.99(17) . . ?
C7 C1 C2 120.19(18) . . ?
O1 C1 C4 104.92(15) . . ?
C7 C1 C4 120.82(18) . . ?
C2 C1 C4 91.21(16) . . ?
C1 C2 C3 89.51(17) . . ?
C1 C2 H2A 113.7 . . ?
C3 C2 H2A 113.7 . . ?
C1 C2 H2B 113.7 . . ?
C3 C2 H2B 113.7 . . ?
H2A C2 H2B 111.0 . . ?
C2 C3 C4 90.23(16) . . ?
C2 C3 H3A 113.6 . . ?
C4 C3 H3A 113.6 . . ?
C2 C3 H3B 113.6 . . ?
C4 C3 H3B 113.6 . . ?
H3A C3 H3B 110.9 . . ?
C5 C4 C1 103.33(16) . . ?
C5 C4 C3 117.83(18) . . ?
C1 C4 C3 88.87(16) . . ?
C5 C4 H4A 114.5 . . ?
C1 C4 H4A 114.5 . . ?
C3 C4 H4A 114.5 . . ?
C6 C5 C14 130.26(19) . . ?
C6 C5 C4 107.87(18) . . ?
C14 C5 C4 121.87(18) . . ?
O1 C6 C5 114.34(18) . . ?
O1 C6 C21 113.15(17) . . ?
C5 C6 C21 132.41(19) . . ?
C8 C7 C1 111.46(16) . . ?
C8 C7 H7A 109.3 . . ?
C1 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C1 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 118.47(19) . . ?
C9 C8 C7 120.46(19) . . ?
C13 C8 C7 121.01(19) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 N1 118.9(2) . . ?
C12 C11 N1 119.26(19) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
O4 C14 C5 120.16(19) . . ?
O4 C14 C15 119.56(18) . . ?
C5 C14 C15 120.24(18) . . ?
C16 C15 C20 119.3(2) . . ?
C16 C15 C14 118.15(19) . . ?
C20 C15 C14 122.52(19) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
C22 C21 C26 119.27(19) . . ?
C22 C21 C6 119.76(18) . . ?
C26 C21 C6 120.95(18) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 119.7(2) . . ?
C25 C26 H26A 120.1 . . ?
C21 C26 H26A 120.1 . . ?

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 O1 C1 C7 122.54(17) . . . . ?
C6 O1 C1 C2 -104.50(18) . . . . ?
C6 O1 C1 C4 -7.6(2) . . . . ?
O1 C1 C2 C3 103.23(18) . . . . ?
C7 C1 C2 C3 -130.4(2) . . . . ?
C4 C1 C2 C3 -3.13(17) . . . . ?
C1 C2 C3 C4 3.10(17) . . . . ?
O1 C1 C4 C5 10.4(2) . . . . ?
C7 C1 C4 C5 -111.8(2) . . . . ?
C2 C1 C4 C5 121.48(17) . . . . ?
O1 C1 C4 C3 -107.96(17) . . . . ?
C7 C1 C4 C3 129.9(2) . . . . ?
C2 C1 C4 C3 3.11(17) . . . . ?
C2 C3 C4 C5 -107.6(2) . . . . ?
C2 C3 C4 C1 -3.09(17) . . . . ?
C1 C4 C5 C6 -9.9(2) . . . . ?
C3 C4 C5 C6 85.9(2) . . . . ?
C1 C4 C5 C14 169.37(17) . . . . ?
C3 C4 C5 C14 -94.8(2) . . . . ?
C1 O1 C6 C5 1.4(2) . . . . ?
C1 O1 C6 C21 178.07(16) . . . . ?
C14 C5 C6 O1 -173.39(19) . . . . ?
C4 C5 C6 O1 5.8(2) . . . . ?
C14 C5 C6 C21 10.7(4) . . . . ?
C4 C5 C6 C21 -170.1(2) . . . . ?
O1 C1 C7 C8 -60.0(2) . . . . ?
C2 C1 C7 C8 172.73(18) . . . . ?
C4 C1 C7 C8 60.7(2) . . . . ?
C1 C7 C8 C9 -83.8(2) . . . . ?
C1 C7 C8 C13 93.4(2) . . . . ?
C13 C8 C9 C10 -1.5(3) . . . . ?
C7 C8 C9 C10 175.77(19) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C9 C10 C11 N1 178.55(19) . . . . ?
O2 N1 C11 C10 5.2(3) . . . . ?
O3 N1 C11 C10 -174.1(2) . . . . ?
O2 N1 C11 C12 -176.4(2) . . . . ?
O3 N1 C11 C12 4.2(3) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
N1 C11 C12 C13 -179.70(19) . . . . ?
C11 C12 C13 C8 1.1(3) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
C7 C8 C13 C12 -176.95(19) . . . . ?
C6 C5 C14 O4 -161.6(2) . . . . ?
C4 C5 C14 O4 19.3(3) . . . . ?
C6 C5 C14 C15 20.5(3) . . . . ?
C4 C5 C14 C15 -158.57(19) . . . . ?
O4 C14 C15 C16 46.6(3) . . . . ?
C5 C14 C15 C16 -135.5(2) . . . . ?
O4 C14 C15 C20 -134.2(2) . . . . ?
C5 C14 C15 C20 43.7(3) . . . . ?
C20 C15 C16 C17 -3.0(3) . . . . ?
C14 C15 C16 C17 176.2(2) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 -2.6(4) . . . . ?
C18 C19 C20 C15 1.5(3) . . . . ?
C16 C15 C20 C19 1.2(3) . . . . ?
C14 C15 C20 C19 -177.93(19) . . . . ?
O1 C6 C21 C22 -138.38(19) . . . . ?
C5 C6 C21 C22 37.6(3) . . . . ?
O1 C6 C21 C26 39.9(3) . . . . ?
C5 C6 C21 C26 -144.1(2) . . . . ?
C26 C21 C22 C23 2.5(3) . . . . ?
C6 C21 C22 C23 -179.12(18) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C22 C21 C26 C25 -2.6(3) . . . . ?
C6 C21 C26 C25 179.06(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.036