# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_121107b
_audit_block_doi                 10.5517/cczrs8r
_database_code_depnum_ccdc_archive 'CCDC 916585'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/np4004646 2013
_audit_update_record             
;
2012-12-20 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
#TrackingRef '121107b.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'aniduquinolones A'
_chemical_melting_point          125-127
_chemical_formula_moiety         'C26 H29 N O5'
_chemical_formula_sum            'C27 H33 N O6'
_chemical_formula_weight         467.54

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)

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

_cell_length_a                   8.3638(8)
_cell_length_b                   13.8405(12)
_cell_length_c                   11.1316(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7550(10)
_cell_angle_gamma                90.00
_cell_volume                     1284.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1796
_cell_measurement_theta_min      2.853
_cell_measurement_theta_max      22.101

_exptl_crystal_description       flaky
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            6507
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4305
_reflns_number_gt                2932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(12)
_refine_ls_number_reflns         4305
_refine_ls_number_parameters     322
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
N1 N 0.8576(3) 0.31557(18) 0.7289(2) 0.0477(7) Uani 1 1 d . . .
H1 H 0.8806 0.2588 0.7042 0.057 Uiso 1 1 calc R . .
O1 O 1.0242(3) 0.29517(17) 0.8973(2) 0.0664(7) Uani 1 1 d . . .
O2 O 1.0076(3) 0.50895(17) 0.7802(2) 0.0607(6) Uani 1 1 d . . .
O3 O 0.7302(2) 0.58918(15) 0.84659(18) 0.0550(6) Uani 1 1 d . . .
H3 H 0.8200 0.6129 0.8458 0.082 Uiso 1 1 calc R . .
O4 O 0.4995(2) 0.58955(14) 0.67232(18) 0.0541(6) Uani 1 1 d . . .
H4 H 0.5590 0.6113 0.7281 0.081 Uiso 1 1 calc R . .
O5 O 0.0956(2) 0.62622(14) 0.35841(17) 0.0446(5) Uani 1 1 d . A .
O6 O 1.0382(4) 0.2330(2) 0.1365(3) 0.1019(10) Uani 1 1 d . . .
H6 H 1.0589 0.2680 0.0805 0.153 Uiso 1 1 calc R . .
C1 C 0.9351(4) 0.3468(2) 0.8322(3) 0.0467(8) Uani 1 1 d . . .
C2 C 0.9151(3) 0.4546(2) 0.8582(3) 0.0484(8) Uani 1 1 d . . .
H2 H 0.9509 0.4685 0.9425 0.058 Uiso 1 1 calc R . .
C3 C 0.7400(3) 0.4868(2) 0.8309(3) 0.0452(8) Uani 1 1 d . . .
C4 C 0.6833(3) 0.4563(2) 0.7031(3) 0.0378(7) Uani 1 1 d . . .
C5 C 0.5618(3) 0.5053(2) 0.6329(3) 0.0398(7) Uani 1 1 d . . .
C6 C 0.4979(4) 0.4690(2) 0.5219(3) 0.0407(7) Uani 1 1 d . . .
C7 C 0.5594(4) 0.3822(2) 0.4825(3) 0.0427(8) Uani 1 1 d . . .
H7 H 0.5176 0.3567 0.4092 0.051 Uiso 1 1 calc R . .
C8 C 0.6798(4) 0.3326(2) 0.5483(3) 0.0429(8) Uani 1 1 d . . .
H8 H 0.7195 0.2752 0.5191 0.052 Uiso 1 1 calc R . .
C9 C 0.7408(3) 0.3692(2) 0.6578(3) 0.0379(7) Uani 1 1 d . . .
C10 C 0.6378(3) 0.4396(2) 0.9240(3) 0.0462(8) Uani 1 1 d . . .
C11 C 0.6356(4) 0.4813(3) 1.0377(3) 0.0571(9) Uani 1 1 d . . .
H11 H 0.6918 0.5381 1.0557 0.069 Uiso 1 1 calc R . .
C12 C 0.5491(5) 0.4376(3) 1.1242(3) 0.0742(11) Uani 1 1 d . . .
H12 H 0.5490 0.4652 1.2003 0.089 Uiso 1 1 calc R . .
C13 C 0.4641(5) 0.3546(3) 1.0989(4) 0.0734(11) Uani 1 1 d . . .
H13 H 0.4055 0.3266 1.1573 0.088 Uiso 1 1 calc R . .
C14 C 0.4652(4) 0.3129(3) 0.9879(4) 0.0699(11) Uani 1 1 d . . .
H14 H 0.4092 0.2558 0.9709 0.084 Uiso 1 1 calc R . .
C15 C 0.5509(4) 0.3563(3) 0.9003(3) 0.0570(9) Uani 1 1 d . . .
H15 H 0.5494 0.3284 0.8242 0.068 Uiso 1 1 calc R . .
C16 C 0.3655(3) 0.5207(2) 0.4539(3) 0.0459(8) Uani 1 1 d . . .
H16 H 0.3444 0.5829 0.4797 0.055 Uiso 1 1 calc R . .
C17 C 0.2743(4) 0.4886(2) 0.3612(3) 0.0477(8) Uani 1 1 d . A .
H17 H 0.2998 0.4280 0.3321 0.057 Uiso 1 1 calc R . .
C18 C 0.1330(4) 0.5390(3) 0.2964(3) 0.0589(9) Uani 1 1 d . . .
C19 C -0.0216(5) 0.4794(3) 0.3077(5) 0.1011(17) Uani 1 1 d . A .
H19A H -0.1060 0.4989 0.2475 0.121 Uiso 1 1 calc R . .
H19B H -0.0015 0.4109 0.2993 0.121 Uiso 1 1 calc R . .
C20 C -0.0652(5) 0.5032(3) 0.4327(5) 0.0991(15) Uani 1 1 d . . .
H20A H -0.1797 0.4964 0.4387 0.119 Uiso 1 1 calc R A .
H20B H -0.0085 0.4616 0.4921 0.119 Uiso 1 1 calc R . .
C21 C -0.0137(4) 0.6059(3) 0.4495(3) 0.0621(10) Uani 1 1 d . A .
H21 H 0.0456 0.6119 0.5288 0.075 Uiso 1 1 calc R . .
C22 C -0.1462(4) 0.6789(3) 0.4417(4) 0.0698(10) Uani 1 1 d . . .
C23 C -0.2533(5) 0.6867(4) 0.3297(4) 0.0949(14) Uani 1 1 d . A .
H23A H -0.3326 0.7356 0.3394 0.142 Uiso 1 1 calc R . .
H23B H -0.3056 0.6258 0.3131 0.142 Uiso 1 1 calc R . .
H23C H -0.1914 0.7036 0.2640 0.142 Uiso 1 1 calc R . .
C24 C -0.1677(7) 0.7311(4) 0.5369(5) 0.142(2) Uani 1 1 d . A .
H24A H -0.2525 0.7746 0.5355 0.170 Uiso 1 1 calc R . .
H24B H -0.0983 0.7246 0.6062 0.170 Uiso 1 1 calc R . .
C25 C 0.208(5) 0.588(3) 0.177(3) 0.076(7) Uani 0.38(6) 1 d P A 1
H25A H 0.1287 0.6285 0.1346 0.113 Uiso 0.38(6) 1 calc PR A 1
H25B H 0.2391 0.5379 0.1237 0.113 Uiso 0.38(6) 1 calc PR A 1
H25C H 0.3006 0.6264 0.2024 0.113 Uiso 0.38(6) 1 calc PR A 1
C25' C 0.147(4) 0.555(2) 0.1679(16) 0.076(5) Uani 0.62(6) 1 d P A 2
H25D H 0.0546 0.5900 0.1340 0.113 Uiso 0.62(6) 1 calc PR A 2
H25E H 0.1541 0.4944 0.1276 0.113 Uiso 0.62(6) 1 calc PR A 2
H25F H 0.2420 0.5926 0.1577 0.113 Uiso 0.62(6) 1 calc PR A 2
C26 C 1.1764(4) 0.4886(3) 0.7952(4) 0.0892(13) Uani 1 1 d . . .
H26A H 1.2137 0.4945 0.8788 0.134 Uiso 1 1 calc R . .
H26B H 1.2330 0.5337 0.7486 0.134 Uiso 1 1 calc R . .
H26C H 1.1955 0.4241 0.7682 0.134 Uiso 1 1 calc R . .
C27 C 0.8756(6) 0.2382(4) 0.1518(4) 0.1060(16) Uani 1 1 d . . .
H27A H 0.8589 0.2279 0.2352 0.159 Uiso 1 1 calc R . .
H27B H 0.8195 0.1894 0.1036 0.159 Uiso 1 1 calc R . .
H27C H 0.8357 0.3008 0.1274 0.159 Uiso 1 1 calc R . .


_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
N1 C1 1.344(4) . ?
N1 C9 1.415(3) . ?
N1 H1 0.8600 . ?
O1 C1 1.226(3) . ?
O2 C2 1.425(4) . ?
O2 C26 1.436(4) . ?
O3 C3 1.431(3) . ?
O3 H3 0.8200 . ?
O4 C5 1.364(3) . ?
O4 H4 0.8200 . ?
O5 C18 1.437(4) . ?
O5 C21 1.448(4) . ?
O6 C27 1.387(5) . ?
O6 H6 0.8200 . ?
C1 C2 1.531(4) . ?
C2 C3 1.537(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.522(4) . ?
C3 C10 1.543(4) . ?
C4 C5 1.404(4) . ?
C4 C9 1.407(4) . ?
C5 C6 1.398(4) . ?
C6 C7 1.391(4) . ?
C6 C16 1.475(4) . ?
C7 C8 1.378(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C10 C15 1.376(4) . ?
C10 C11 1.393(4) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.309(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.504(4) . ?
C17 H17 0.9300 . ?
C18 C25' 1.463(18) . ?
C18 C19 1.547(5) . ?
C18 C25 1.67(4) . ?
C19 C20 1.503(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.494(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.496(5) . ?
C21 H21 0.9800 . ?
C22 C24 1.308(6) . ?
C22 C23 1.477(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9300 . ?
C24 H24B 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C1 N1 C9 124.9(3) . . ?
C1 N1 H1 117.6 . . ?
C9 N1 H1 117.6 . . ?
C2 O2 C26 113.8(3) . . ?
C3 O3 H3 109.5 . . ?
C5 O4 H4 109.5 . . ?
C18 O5 C21 110.4(2) . . ?
C27 O6 H6 109.5 . . ?
O1 C1 N1 123.0(3) . . ?
O1 C1 C2 121.8(3) . . ?
N1 C1 C2 115.0(3) . . ?
O2 C2 C1 109.0(3) . . ?
O2 C2 C3 106.4(3) . . ?
C1 C2 C3 111.3(3) . . ?
O2 C2 H2 110.0 . . ?
C1 C2 H2 110.0 . . ?
C3 C2 H2 110.0 . . ?
O3 C3 C4 111.8(2) . . ?
O3 C3 C2 109.1(2) . . ?
C4 C3 C2 108.8(2) . . ?
O3 C3 C10 107.3(3) . . ?
C4 C3 C10 111.3(2) . . ?
C2 C3 C10 108.5(2) . . ?
C5 C4 C9 117.9(3) . . ?
C5 C4 C3 122.8(3) . . ?
C9 C4 C3 118.9(2) . . ?
O4 C5 C6 117.6(2) . . ?
O4 C5 C4 120.8(3) . . ?
C6 C5 C4 121.6(3) . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 C16 122.6(3) . . ?
C5 C6 C16 119.7(3) . . ?
C8 C7 C6 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C4 121.3(3) . . ?
C8 C9 N1 119.3(3) . . ?
C4 C9 N1 119.3(2) . . ?
C15 C10 C11 118.4(3) . . ?
C15 C10 C3 122.6(3) . . ?
C11 C10 C3 119.0(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 121.4(3) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C6 127.2(3) . . ?
C17 C16 H16 116.4 . . ?
C6 C16 H16 116.4 . . ?
C16 C17 C18 127.2(3) . . ?
C16 C17 H17 116.4 . . ?
C18 C17 H17 116.4 . . ?
O5 C18 C25' 112.2(10) . . ?
O5 C18 C17 110.7(2) . . ?
C25' C18 C17 114.6(9) . . ?
O5 C18 C19 101.1(3) . . ?
C25' C18 C19 107.3(16) . . ?
C17 C18 C19 110.1(3) . . ?
O5 C18 C25 98.8(14) . . ?
C25' C18 C25 24.2(7) . . ?
C17 C18 C25 103.8(12) . . ?
C19 C18 C25 131.0(17) . . ?
C20 C19 C18 103.1(3) . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
C18 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 103.6(4) . . ?
C21 C20 H20A 111.0 . . ?
C19 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
O5 C21 C20 106.8(3) . . ?
O5 C21 C22 109.6(3) . . ?
C20 C21 C22 115.5(3) . . ?
O5 C21 H21 108.2 . . ?
C20 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C24 C22 C23 121.9(4) . . ?
C24 C22 C21 118.5(4) . . ?
C23 C22 C21 119.5(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 . . ?
C22 C24 H24A 120.0 . . ?
C22 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
C18 C25' H25D 109.5 . . ?
C18 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C18 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C9 N1 C1 O1 172.9(3) . . . . ?
C9 N1 C1 C2 -11.9(4) . . . . ?
C26 O2 C2 C1 -60.8(3) . . . . ?
C26 O2 C2 C3 179.1(3) . . . . ?
O1 C1 C2 O2 101.7(3) . . . . ?
N1 C1 C2 O2 -73.6(3) . . . . ?
O1 C1 C2 C3 -141.2(3) . . . . ?
N1 C1 C2 C3 43.4(4) . . . . ?
O2 C2 C3 O3 -56.4(3) . . . . ?
C1 C2 C3 O3 -175.0(3) . . . . ?
O2 C2 C3 C4 65.8(3) . . . . ?
C1 C2 C3 C4 -52.8(3) . . . . ?
O2 C2 C3 C10 -173.0(2) . . . . ?
C1 C2 C3 C10 68.4(3) . . . . ?
O3 C3 C4 C5 -32.5(4) . . . . ?
C2 C3 C4 C5 -153.0(3) . . . . ?
C10 C3 C4 C5 87.5(3) . . . . ?
O3 C3 C4 C9 155.1(3) . . . . ?
C2 C3 C4 C9 34.6(4) . . . . ?
C10 C3 C4 C9 -84.9(3) . . . . ?
C9 C4 C5 O4 179.2(2) . . . . ?
C3 C4 C5 O4 6.7(4) . . . . ?
C9 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C5 C6 -171.8(3) . . . . ?
O4 C5 C6 C7 -178.9(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
O4 C5 C6 C16 -1.4(4) . . . . ?
C4 C5 C6 C16 177.3(3) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C16 C6 C7 C8 -177.9(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 N1 176.2(3) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C3 C4 C9 C8 172.5(3) . . . . ?
C5 C4 C9 N1 -176.9(3) . . . . ?
C3 C4 C9 N1 -4.2(4) . . . . ?
C1 N1 C9 C8 174.4(3) . . . . ?
C1 N1 C9 C4 -8.9(4) . . . . ?
O3 C3 C10 C15 144.9(3) . . . . ?
C4 C3 C10 C15 22.2(4) . . . . ?
C2 C3 C10 C15 -97.4(3) . . . . ?
O3 C3 C10 C11 -36.6(3) . . . . ?
C4 C3 C10 C11 -159.3(3) . . . . ?
C2 C3 C10 C11 81.1(3) . . . . ?
C15 C10 C11 C12 1.0(5) . . . . ?
C3 C10 C11 C12 -177.5(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C11 C10 C15 C14 -1.4(5) . . . . ?
C3 C10 C15 C14 177.1(3) . . . . ?
C13 C14 C15 C10 1.4(6) . . . . ?
C7 C6 C16 C17 10.4(5) . . . . ?
C5 C6 C16 C17 -167.0(3) . . . . ?
C6 C16 C17 C18 176.0(3) . . . . ?
C21 O5 C18 C25' 142.7(15) . . . . ?
C21 O5 C18 C17 -87.9(3) . . . . ?
C21 O5 C18 C19 28.6(3) . . . . ?
C21 O5 C18 C25 163.6(15) . . . . ?
C16 C17 C18 O5 -6.6(5) . . . . ?
C16 C17 C18 C25' 121.5(16) . . . . ?
C16 C17 C18 C19 -117.5(4) . . . . ?
C16 C17 C18 C25 98.5(17) . . . . ?
O5 C18 C19 C20 -38.3(4) . . . . ?
C25' C18 C19 C20 -155.9(8) . . . . ?
C17 C18 C19 C20 78.7(4) . . . . ?
C25 C18 C19 C20 -150.4(15) . . . . ?
C18 C19 C20 C21 34.0(4) . . . . ?
C18 O5 C21 C20 -7.9(4) . . . . ?
C18 O5 C21 C22 -133.8(3) . . . . ?
C19 C20 C21 O5 -17.2(4) . . . . ?
C19 C20 C21 C22 105.0(4) . . . . ?
O5 C21 C22 C24 -122.0(4) . . . . ?
C20 C21 C22 C24 117.3(5) . . . . ?
O5 C21 C22 C23 61.1(4) . . . . ?
C20 C21 C22 C23 -59.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.035


