# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Tian-Lin Liu'
'Hai Ma'
'Fa-Guang Zhang'
'Yan Zheng'
'Jing Nie'
;
Jun-An Ma
;
_publ_contact_author_name        'Tian-Lin Liu'
_publ_contact_author_email       hollandtian@gmail.com

data_110524
_database_code_depnum_ccdc_archive 'CCDC 830329'
#TrackingRef '- 110524.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H16 Br N O4'
_chemical_formula_weight         474.30

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   7.0214(6)
_cell_length_b                   16.2366(16)
_cell_length_c                   19.0401(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2170.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4778
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3913
_exptl_absorpt_correction_T_max  0.6147
_exptl_absorpt_process_details   'REQAB Spherical 4,3'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  RigakuMercury375R
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22562
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4940
_reflns_number_gt                3161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_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^)+(0.0554P)^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    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.047(9)
_refine_ls_number_reflns         4940
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
C1 C 0.7945(5) 0.25330(19) 0.23364(16) 0.0694(8) Uani 1 1 d . . .
C2 C 0.7184(7) 0.1818(2) 0.2056(2) 0.0855(10) Uani 1 1 d . . .
H2 H 0.7863 0.1523 0.1720 0.103 Uiso 1 1 calc R . .
C3 C 0.5454(8) 0.1548(2) 0.2269(2) 0.0995(14) Uani 1 1 d . . .
H3 H 0.4935 0.1074 0.2073 0.119 Uiso 1 1 calc R . .
C4 C 0.4461(6) 0.1973(2) 0.2775(2) 0.0886(11) Uani 1 1 d . . .
H4 H 0.3300 0.1776 0.2939 0.106 Uiso 1 1 calc R . .
C5 C 0.5217(5) 0.26962(18) 0.30357(18) 0.0737(8) Uani 1 1 d . . .
H5 H 0.4518 0.2995 0.3363 0.088 Uiso 1 1 calc R . .
C6 C 0.6970(4) 0.29912(17) 0.28291(14) 0.0600(7) Uani 1 1 d . . .
C7 C 0.7747(5) 0.37662(17) 0.31879(14) 0.0607(7) Uani 1 1 d . . .
C8 C 0.9266(5) 0.3535(2) 0.37278(16) 0.0762(9) Uani 1 1 d . . .
H8A H 1.0263 0.3229 0.3501 0.114 Uiso 1 1 calc R . .
H8B H 0.8703 0.3203 0.4090 0.114 Uiso 1 1 calc R . .
H8C H 0.9788 0.4027 0.3931 0.114 Uiso 1 1 calc R . .
C9 C 0.6228(5) 0.42437(19) 0.35340(17) 0.0684(8) Uani 1 1 d . . .
C10 C 0.5067(5) 0.46216(18) 0.38450(16) 0.0703(9) Uani 1 1 d . . .
C11 C 0.3639(5) 0.50560(19) 0.41733(18) 0.0719(8) Uani 1 1 d . . .
C12 C 0.2411(6) 0.5431(2) 0.44645(17) 0.0733(9) Uani 1 1 d . . .
C13 C 0.0920(6) 0.58908(18) 0.47908(18) 0.0726(9) Uani 1 1 d . . .
C14 C -0.0826(7) 0.5960(3) 0.4464(3) 0.1001(13) Uani 1 1 d . . .
H14 H -0.1053 0.5696 0.4039 0.120 Uiso 1 1 calc R . .
C15 C -0.2226(8) 0.6426(3) 0.4776(3) 0.1216(17) Uani 1 1 d . . .
H15 H -0.3394 0.6488 0.4551 0.146 Uiso 1 1 calc R . .
C16 C -0.1930(10) 0.6801(3) 0.5409(3) 0.1194(18) Uani 1 1 d . . .
H16 H -0.2892 0.7110 0.5616 0.143 Uiso 1 1 calc R . .
C17 C -0.0237(11) 0.6717(3) 0.5729(3) 0.1223(18) Uani 1 1 d . . .
H17 H -0.0030 0.6970 0.6161 0.147 Uiso 1 1 calc R . .
C18 C 0.1194(7) 0.6262(2) 0.5425(2) 0.0929(12) Uani 1 1 d . . .
H18 H 0.2357 0.6207 0.5654 0.112 Uiso 1 1 calc R . .
C19 C 0.7798(4) 0.46377(18) 0.21542(15) 0.0602(7) Uani 1 1 d . . .
C20 C 0.9081(4) 0.51156(17) 0.16908(15) 0.0595(7) Uani 1 1 d . . .
C21 C 1.1042(5) 0.5136(2) 0.18008(16) 0.0734(8) Uani 1 1 d . . .
H21 H 1.1578 0.4851 0.2176 0.088 Uiso 1 1 calc R . .
C22 C 1.2179(6) 0.5578(2) 0.13515(17) 0.0765(9) Uani 1 1 d . . .
H22 H 1.3491 0.5590 0.1416 0.092 Uiso 1 1 calc R . .
C23 C 1.1369(5) 0.6000(2) 0.08104(16) 0.0665(8) Uani 1 1 d . . .
C24 C 0.9440(6) 0.6002(2) 0.06964(17) 0.0791(10) Uani 1 1 d . . .
H24 H 0.8915 0.6309 0.0333 0.095 Uiso 1 1 calc R . .
C25 C 0.8299(5) 0.5538(2) 0.11305(17) 0.0745(9) Uani 1 1 d . . .
H25 H 0.6995 0.5510 0.1047 0.089 Uiso 1 1 calc R . .
N1 N 1.2626(6) 0.6470(2) 0.03356(15) 0.0820(8) Uani 1 1 d . . .
O1 O 0.8754(3) 0.43097(12) 0.27018(10) 0.0633(5) Uani 1 1 d . . .
O2 O 0.6116(3) 0.45594(14) 0.20696(13) 0.0734(6) Uani 1 1 d . . .
O3 O 1.4356(5) 0.6387(3) 0.04038(16) 0.1227(12) Uani 1 1 d . . .
O4 O 1.1853(5) 0.68916(17) -0.01193(17) 0.1118(10) Uani 1 1 d . . .
Br1 Br 1.04053(6) 0.28106(3) 0.19901(2) 0.10317(19) Uani 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
C1 0.082(2) 0.0614(16) 0.0645(16) -0.0001(14) -0.0114(17) 0.0116(16)
C2 0.117(3) 0.0670(19) 0.0723(19) -0.0110(18) -0.012(2) 0.014(2)
C3 0.143(4) 0.062(2) 0.093(3) 0.0060(19) -0.029(3) -0.013(3)
C4 0.095(3) 0.0636(19) 0.108(3) 0.0179(19) -0.017(2) -0.0120(19)
C5 0.0759(19) 0.0615(17) 0.084(2) 0.0047(16) -0.0060(19) 0.0023(16)
C6 0.0654(16) 0.0558(15) 0.0589(15) 0.0034(12) -0.0102(14) 0.0058(13)
C7 0.0663(17) 0.0609(15) 0.0549(15) 0.0032(13) -0.0022(14) 0.0046(14)
C8 0.086(2) 0.081(2) 0.0616(17) 0.0063(15) -0.0222(17) 0.0027(19)
C9 0.082(2) 0.0604(16) 0.0628(16) 0.0011(15) 0.0029(17) -0.0021(17)
C10 0.090(2) 0.0568(16) 0.0641(17) 0.0021(14) 0.0140(18) 0.0025(17)
C11 0.088(2) 0.0602(17) 0.0678(18) 0.0080(15) 0.0102(18) -0.0007(17)
C12 0.095(3) 0.0565(16) 0.0684(18) 0.0078(15) 0.017(2) 0.0051(18)
C13 0.090(3) 0.0551(16) 0.0723(19) 0.0053(15) 0.0212(18) 0.0023(16)
C14 0.095(3) 0.092(3) 0.114(3) -0.016(2) 0.007(3) 0.007(2)
C15 0.091(3) 0.103(3) 0.171(5) -0.011(3) 0.030(3) 0.010(3)
C16 0.133(4) 0.087(3) 0.137(4) -0.003(3) 0.065(4) 0.016(3)
C17 0.169(5) 0.107(3) 0.091(3) -0.014(2) 0.044(4) 0.024(4)
C18 0.121(3) 0.085(2) 0.072(2) -0.0010(19) 0.021(2) 0.017(2)
C19 0.0596(16) 0.0658(16) 0.0553(15) 0.0018(13) -0.0024(14) 0.0066(14)
C20 0.0664(17) 0.0582(15) 0.0541(14) -0.0053(13) 0.0000(13) 0.0018(14)
C21 0.0662(17) 0.090(2) 0.0639(18) 0.0104(17) -0.0103(15) -0.0105(17)
C22 0.070(2) 0.092(2) 0.0667(18) -0.0012(18) -0.0028(17) -0.0230(19)
C23 0.080(2) 0.0625(17) 0.0573(16) -0.0066(14) 0.0133(16) -0.0051(16)
C24 0.083(2) 0.091(2) 0.0627(18) 0.0133(17) 0.0107(18) 0.022(2)
C25 0.0613(18) 0.098(2) 0.0638(18) 0.0142(17) 0.0018(16) 0.0107(18)
N1 0.100(2) 0.0813(19) 0.0647(16) -0.0063(15) 0.0142(17) -0.0111(18)
O1 0.0601(11) 0.0699(12) 0.0600(10) 0.0071(10) -0.0060(10) -0.0008(10)
O2 0.0574(11) 0.0867(13) 0.0762(13) 0.0181(12) -0.0047(12) 0.0009(10)
O3 0.091(2) 0.183(3) 0.0945(19) 0.016(2) 0.0125(17) -0.048(2)
O4 0.136(3) 0.0891(17) 0.110(2) 0.0271(17) 0.033(2) 0.0084(18)
Br1 0.0829(3) 0.1208(3) 0.1057(3) -0.0185(3) 0.0124(2) 0.0249(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
C1 C6 1.379(4) . ?
C1 C2 1.386(5) . ?
C1 Br1 1.903(4) . ?
C2 C3 1.354(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.532(4) . ?
C7 O1 1.461(3) . ?
C7 C9 1.474(5) . ?
C7 C8 1.528(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.180(4) . ?
C10 C11 1.376(5) . ?
C11 C12 1.192(5) . ?
C12 C13 1.428(5) . ?
C13 C18 1.363(5) . ?
C13 C14 1.379(6) . ?
C14 C15 1.375(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.199(4) . ?
C19 O1 1.349(3) . ?
C19 C20 1.480(4) . ?
C20 C25 1.382(4) . ?
C20 C21 1.394(5) . ?
C21 C22 1.373(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.361(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(5) . ?
C23 N1 1.476(4) . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N1 O3 1.229(5) . ?
N1 O4 1.230(4) . ?

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 121.5(4) . . ?
C6 C1 Br1 124.0(2) . . ?
C2 C1 Br1 114.5(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 116.8(3) . . ?
C5 C6 C7 118.4(3) . . ?
C1 C6 C7 124.7(3) . . ?
O1 C7 C9 108.4(2) . . ?
O1 C7 C8 103.7(2) . . ?
C9 C7 C8 109.5(3) . . ?
O1 C7 C6 112.7(2) . . ?
C9 C7 C6 111.9(3) . . ?
C8 C7 C6 110.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 176.3(4) . . ?
C9 C10 C11 176.5(4) . . ?
C12 C11 C10 179.3(4) . . ?
C11 C12 C13 178.0(4) . . ?
C18 C13 C14 119.3(4) . . ?
C18 C13 C12 120.9(4) . . ?
C14 C13 C12 119.9(3) . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.5(5) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O2 C19 O1 123.5(3) . . ?
O2 C19 C20 125.1(3) . . ?
O1 C19 C20 111.4(2) . . ?
C25 C20 C21 119.8(3) . . ?
C25 C20 C19 118.6(3) . . ?
C21 C20 C19 121.6(3) . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 122.2(3) . . ?
C22 C23 N1 118.3(3) . . ?
C24 C23 N1 119.5(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
O3 N1 O4 124.9(4) . . ?
O3 N1 C23 118.0(3) . . ?
O4 N1 C23 117.1(4) . . ?
C19 O1 C7 119.2(2) . . ?

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 -0.7(5) . . . . ?
Br1 C1 C2 C3 178.9(3) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C2 C3 C4 C5 3.0(6) . . . . ?
C3 C4 C5 C6 -2.8(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C7 -175.6(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
Br1 C1 C6 C5 -178.6(2) . . . . ?
C2 C1 C6 C7 177.2(3) . . . . ?
Br1 C1 C6 C7 -2.4(4) . . . . ?
C5 C6 C7 O1 -142.0(3) . . . . ?
C1 C6 C7 O1 41.9(4) . . . . ?
C5 C6 C7 C9 -19.5(4) . . . . ?
C1 C6 C7 C9 164.3(3) . . . . ?
C5 C6 C7 C8 102.6(3) . . . . ?
C1 C6 C7 C8 -73.5(4) . . . . ?
O1 C7 C9 C10 -112(5) . . . . ?
C8 C7 C9 C10 0(5) . . . . ?
C6 C7 C9 C10 123(5) . . . . ?
C7 C9 C10 C11 -166(4) . . . . ?
C9 C10 C11 C12 160(100) . . . . ?
C10 C11 C12 C13 165(100) . . . . ?
C11 C12 C13 C18 -142(11) . . . . ?
C11 C12 C13 C14 39(11) . . . . ?
C18 C13 C14 C15 2.2(6) . . . . ?
C12 C13 C14 C15 -178.0(4) . . . . ?
C13 C14 C15 C16 -1.7(8) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C14 C13 C18 C17 -1.5(6) . . . . ?
C12 C13 C18 C17 178.7(4) . . . . ?
C16 C17 C18 C13 0.3(8) . . . . ?
O2 C19 C20 C25 2.9(5) . . . . ?
O1 C19 C20 C25 -175.7(3) . . . . ?
O2 C19 C20 C21 -176.0(3) . . . . ?
O1 C19 C20 C21 5.4(4) . . . . ?
C25 C20 C21 C22 0.2(5) . . . . ?
C19 C20 C21 C22 179.1(3) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C21 C22 C23 N1 -180.0(3) . . . . ?
C22 C23 C24 C25 -2.2(6) . . . . ?
N1 C23 C24 C25 177.9(3) . . . . ?
C23 C24 C25 C20 3.2(6) . . . . ?
C21 C20 C25 C24 -2.3(5) . . . . ?
C19 C20 C25 C24 178.8(3) . . . . ?
C22 C23 N1 O3 7.8(5) . . . . ?
C24 C23 N1 O3 -172.3(4) . . . . ?
C22 C23 N1 O4 -175.1(3) . . . . ?
C24 C23 N1 O4 4.7(5) . . . . ?
O2 C19 O1 C7 5.9(4) . . . . ?
C20 C19 O1 C7 -175.5(2) . . . . ?
C9 C7 O1 C19 -63.0(3) . . . . ?
C8 C7 O1 C19 -179.3(2) . . . . ?
C6 C7 O1 C19 61.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.045