# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1062273'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 N3 O6'
_chemical_formula_sum            'C39 H35 N3 O6'
_chemical_formula_weight         640.69

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           ?
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   18.151(4)
_cell_length_b                   9.375(2)
_cell_length_c                   20.204(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.666(4)
_cell_angle_gamma                90.00
_cell_volume                     3421.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9256
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         19.75
_reflns_number_total             3057
_reflns_number_gt                2111
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1769P)²+2.0608P] 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_number_reflns         3057
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_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 0.1403(2) 0.2611(5) 0.4143(2) 0.0824(14) Uani 1 1 d . . .
O2 O 0.2560(2) 0.3807(4) 0.3266(2) 0.0755(13) Uani 1 1 d . . .
O3 O 0.3108(3) 0.2642(5) 0.4136(2) 0.0890(15) Uani 1 1 d . . .
O4 O 0.3882(2) 0.5568(5) 0.3995(3) 0.0982(16) Uani 1 1 d . . .
O5 O 0.3863(2) 0.7577(6) 0.4576(3) 0.1023(18) Uani 1 1 d . . .
O6 O 0.0615(2) 0.3768(4) 0.4730(2) 0.0706(13) Uani 1 1 d . . .
N1 N 0.1699(2) 0.6095(5) 0.4860(2) 0.0500(12) Uani 1 1 d . . .
N2 N 0.2418(2) 1.0972(5) 0.5986(2) 0.0522(12) Uani 1 1 d . . .
C1 C 0.1285(8) 0.0383(12) 0.3687(7) 0.216(7) Uani 1 1 d . . .
H1A H 0.1148 0.0521 0.3220 0.324 Uiso 1 1 calc R . .
H1B H 0.1148 -0.0562 0.3811 0.324 Uiso 1 1 calc R . .
H1C H 0.1810 0.0502 0.3780 0.324 Uiso 1 1 calc R . .
C2 C 0.0914(4) 0.1395(7) 0.4053(4) 0.090(2) Uani 1 1 d . . .
H2A H 0.0816 0.1004 0.4480 0.108 Uiso 1 1 calc R . .
H2B H 0.0447 0.1667 0.3811 0.108 Uiso 1 1 calc R . .
C3 C 0.1194(4) 0.3713(7) 0.4494(3) 0.0561(16) Uani 1 1 d . . .
C4 C 0.1769(3) 0.4814(6) 0.4528(3) 0.0507(15) Uani 1 1 d . . .
C5 C 0.1113(3) 0.6642(7) 0.5155(3) 0.0605(17) Uani 1 1 d . . .
H5 H 0.0679 0.6118 0.5158 0.073 Uiso 1 1 calc R . .
C6 C 0.1168(3) 0.7937(7) 0.5438(3) 0.0613(17) Uani 1 1 d . . .
H6 H 0.0767 0.8296 0.5638 0.074 Uiso 1 1 calc R . .
C7 C 0.1821(3) 0.8776(6) 0.5441(3) 0.0548(16) Uani 1 1 d . . .
C8 C 0.1812(3) 1.0184(6) 0.5767(3) 0.0515(15) Uani 1 1 d . . .
N3 N 0.1200(2) 1.0853(5) 0.5869(2) 0.0569(13) Uani 1 1 d . . .
C9 C 0.1409(3) 1.2120(6) 0.6173(3) 0.0515(15) Uani 1 1 d . . .
C10 C 0.0842(3) 1.3086(7) 0.6393(3) 0.0572(16) Uani 1 1 d . . .
C11 C 0.0996(4) 1.4452(8) 0.6627(3) 0.078(2) Uani 1 1 d . . .
H12 H 0.1476 1.4805 0.6638 0.094 Uiso 1 1 calc R . .
C12 C 0.0434(5) 1.5314(8) 0.6849(4) 0.093(2) Uani 1 1 d . . .
H13 H 0.0545 1.6229 0.7007 0.112 Uiso 1 1 calc R . .
C13 C -0.0265(4) 1.4818(9) 0.6834(3) 0.081(2) Uani 1 1 d . . .
H14 H -0.0634 1.5382 0.6988 0.097 Uiso 1 1 calc R . .
C16 C 0.2425(5) 0.2888(11) 0.2165(4) 0.138(3) Uani 1 1 d . . .
H15A H 0.1905 0.2739 0.2191 0.207 Uiso 1 1 calc R . .
H15B H 0.2605 0.2197 0.1870 0.207 Uiso 1 1 calc R . .
H15C H 0.2503 0.3830 0.1999 0.207 Uiso 1 1 calc R . .
C17 C 0.2822(5) 0.2734(9) 0.2828(4) 0.108(3) Uani 1 1 d . . .
H16A H 0.2738 0.1789 0.3001 0.129 Uiso 1 1 calc R . .
H16B H 0.3349 0.2850 0.2802 0.129 Uiso 1 1 calc R . .
C18 C 0.2750(3) 0.3621(7) 0.3909(4) 0.0604(17) Uani 1 1 d . . .
C19 C 0.2456(3) 0.4797(6) 0.4301(3) 0.0471(14) Uani 1 1 d . . .
C24 C 0.2351(3) 0.6872(6) 0.4835(3) 0.0490(15) Uani 1 1 d . . .
C20 C 0.2823(3) 0.6069(6) 0.4488(3) 0.0502(15) Uani 1 1 d . . .
C21 C 0.3561(3) 0.6510(8) 0.4368(3) 0.0695(18) Uani 1 1 d . . .
C22 C 0.4683(5) 0.5757(11) 0.3916(6) 0.154(5) Uani 1 1 d . . .
H22A H 0.4919 0.6369 0.4261 0.185 Uiso 1 1 calc R . .
H22B H 0.4937 0.4845 0.3930 0.185 Uiso 1 1 calc R . .
C25 C 0.2397(3) 0.8216(7) 0.5137(3) 0.0546(16) Uani 1 1 d . . .
H23 H 0.2830 0.8742 0.5132 0.065 Uiso 1 1 calc R . .
C26 C 0.2159(3) 1.2216(6) 0.6255(3) 0.0522(15) Uani 1 1 d . . .
C27 C 0.2678(3) 1.3271(6) 0.6579(3) 0.0527(15) Uani 1 1 d . . .
C28 C 0.2879(4) 1.4454(8) 0.6245(4) 0.081(2) Uani 1 1 d . . .
H26 H 0.2702 1.4565 0.5800 0.098 Uiso 1 1 calc R . .
C29 C 0.3338(4) 1.5489(8) 0.6548(5) 0.096(2) Uani 1 1 d . . .
H27 H 0.3473 1.6276 0.6306 0.115 Uiso 1 1 calc R . .
C30 C 0.3590(4) 1.5353(9) 0.7194(5) 0.089(2) Uani 1 1 d . . .
H28 H 0.3884 1.6061 0.7405 0.107 Uiso 1 1 calc R . .
C31 C 0.3409(4) 1.4159(10) 0.7539(4) 0.090(2) Uani 1 1 d . . .
H29 H 0.3594 1.4048 0.7982 0.108 Uiso 1 1 calc R . .
C32 C 0.2954(3) 1.3126(7) 0.7234(3) 0.0718(18) Uani 1 1 d . . .
H30 H 0.2833 1.2325 0.7473 0.086 Uiso 1 1 calc R . .
C15 C 0.0120(4) 1.2625(7) 0.6374(3) 0.079(2) Uani 1 1 d . . .
H31 H -0.0004 1.1718 0.6213 0.095 Uiso 1 1 calc R . .
C14 C -0.0427(4) 1.3500(9) 0.6594(4) 0.088(2) Uani 1 1 d . . .
H32 H -0.0912 1.3169 0.6576 0.106 Uiso 1 1 calc R . .
C33 C 0.3190(3) 1.0548(6) 0.6035(3) 0.0493(15) Uani 1 1 d . . .
C34 C 0.3660(3) 1.1117(6) 0.5616(3) 0.0637(17) Uani 1 1 d . . .
H34 H 0.3486 1.1775 0.5293 0.076 Uiso 1 1 calc R . .
C35 C 0.4400(3) 1.0705(7) 0.5674(3) 0.0728(19) Uani 1 1 d . . .
H35 H 0.4722 1.1105 0.5395 0.087 Uiso 1 1 calc R . .
C36 C 0.4660(3) 0.9704(7) 0.6144(4) 0.0672(18) Uani 1 1 d . . .
C37 C 0.5462(3) 0.9261(8) 0.6209(4) 0.104(3) Uani 1 1 d . . .
H37A H 0.5628 0.9108 0.6669 0.155 Uiso 1 1 calc R . .
H37B H 0.5754 0.9998 0.6033 0.155 Uiso 1 1 calc R . .
H37C H 0.5515 0.8394 0.5965 0.155 Uiso 1 1 calc R . .
C38 C 0.4185(3) 0.9151(6) 0.6563(3) 0.0680(18) Uani 1 1 d . . .
H38 H 0.4356 0.8487 0.6884 0.082 Uiso 1 1 calc R . .
C39 C 0.3447(3) 0.9580(7) 0.6510(3) 0.0652(17) Uani 1 1 d . . .
H39 H 0.3128 0.9208 0.6799 0.078 Uiso 1 1 calc R . .
C23 C 0.4687(12) 0.637(2) 0.3313(11) 0.333(12) Uiso 1 1 d . . .
H9A H 0.4472 0.5725 0.2978 0.500 Uiso 1 1 calc R . .
H9B H 0.5187 0.6581 0.3232 0.500 Uiso 1 1 calc R . .
H9C H 0.4403 0.7233 0.3301 0.500 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
O1 C3 1.330(7) . ?
O1 C2 1.446(7) . ?
O2 C18 1.321(7) . ?
O2 C17 1.452(8) . ?
O3 C18 1.192(7) . ?
O4 C21 1.331(7) . ?
O4 C22 1.489(8) . ?
O5 C21 1.197(7) . ?
O6 C3 1.198(7) . ?
N1 C5 1.369(7) . ?
N1 C4 1.387(7) . ?
N1 C24 1.395(6) . ?
N2 C8 1.363(6) . ?
N2 C26 1.389(6) . ?
N2 C33 1.450(7) . ?
C1 C2 1.414(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.464(8) . ?
C4 C19 1.371(7) . ?
C5 C6 1.341(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.423(7) . ?
C6 H6 0.9300 . ?
C7 C25 1.367(7) . ?
C7 C8 1.476(8) . ?
C8 N3 1.310(6) . ?
N3 C9 1.374(7) . ?
C9 C26 1.357(7) . ?
C9 C10 1.472(8) . ?
C10 C15 1.376(8) . ?
C10 C11 1.384(8) . ?
C11 C12 1.409(9) . ?
C11 H12 0.9300 . ?
C12 C13 1.349(9) . ?
C12 H13 0.9300 . ?
C13 C14 1.349(9) . ?
C13 H14 0.9300 . ?
C16 C17 1.465(10) . ?
C16 H15A 0.9600 . ?
C16 H15B 0.9600 . ?
C16 H15C 0.9600 . ?
C17 H16A 0.9700 . ?
C17 H16B 0.9700 . ?
C18 C19 1.487(8) . ?
C19 C20 1.400(7) . ?
C24 C20 1.383(7) . ?
C24 C25 1.398(8) . ?
C20 C21 1.444(8) . ?
C22 C23 1.35(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 H23 0.9300 . ?
C26 C27 1.474(8) . ?
C27 C28 1.368(8) . ?
C27 C32 1.375(8) . ?
C28 C29 1.382(9) . ?
C28 H26 0.9300 . ?
C29 C30 1.346(10) . ?
C29 H27 0.9300 . ?
C30 C31 1.376(10) . ?
C30 H28 0.9300 . ?
C31 C32 1.378(9) . ?
C31 H29 0.9300 . ?
C32 H30 0.9300 . ?
C15 C14 1.395(9) . ?
C15 H31 0.9300 . ?
C14 H32 0.9300 . ?
C33 C34 1.368(7) . ?
C33 C39 1.369(8) . ?
C34 C35 1.391(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(8) . ?
C35 H35 0.9300 . ?
C36 C38 1.368(8) . ?
C36 C37 1.507(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.392(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C23 H9A 0.9600 . ?
C23 H9B 0.9600 . ?
C23 H9C 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
C3 O1 C2 118.4(5) . . ?
C18 O2 C17 116.0(5) . . ?
C21 O4 C22 118.0(5) . . ?
C5 N1 C4 130.3(5) . . ?
C5 N1 C24 121.2(5) . . ?
C4 N1 C24 108.5(4) . . ?
C8 N2 C26 106.7(4) . . ?
C8 N2 C33 128.2(5) . . ?
C26 N2 C33 124.5(4) . . ?
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 . . ?
C1 C2 O1 106.1(6) . . ?
C1 C2 H2A 110.5 . . ?
O1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
O1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
O6 C3 O1 123.6(6) . . ?
O6 C3 C4 126.9(6) . . ?
O1 C3 C4 109.5(6) . . ?
C19 C4 N1 107.6(5) . . ?
C19 C4 C3 130.0(6) . . ?
N1 C4 C3 122.3(5) . . ?
C6 C5 N1 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
N1 C5 H5 120.1 . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C25 C7 C6 117.3(5) . . ?
C25 C7 C8 126.0(5) . . ?
C6 C7 C8 116.7(5) . . ?
N3 C8 N2 111.1(5) . . ?
N3 C8 C7 123.1(5) . . ?
N2 C8 C7 125.8(5) . . ?
C8 N3 C9 106.4(4) . . ?
C26 C9 N3 110.0(5) . . ?
C26 C9 C10 130.1(6) . . ?
N3 C9 C10 119.7(5) . . ?
C15 C10 C11 117.4(6) . . ?
C15 C10 C9 119.3(6) . . ?
C11 C10 C9 123.3(6) . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H12 119.6 . . ?
C12 C11 H12 119.6 . . ?
C13 C12 C11 120.2(7) . . ?
C13 C12 H13 119.9 . . ?
C11 C12 H13 119.9 . . ?
C12 C13 C14 119.7(7) . . ?
C12 C13 H14 120.1 . . ?
C14 C13 H14 120.1 . . ?
C17 C16 H15A 109.5 . . ?
C17 C16 H15B 109.5 . . ?
H15A C16 H15B 109.5 . . ?
C17 C16 H15C 109.5 . . ?
H15A C16 H15C 109.5 . . ?
H15B C16 H15C 109.5 . . ?
O2 C17 C16 109.2(7) . . ?
O2 C17 H16A 109.8 . . ?
C16 C17 H16A 109.8 . . ?
O2 C17 H16B 109.8 . . ?
C16 C17 H16B 109.8 . . ?
H16A C17 H16B 108.3 . . ?
O3 C18 O2 124.1(6) . . ?
O3 C18 C19 125.3(6) . . ?
O2 C18 C19 110.6(6) . . ?
C4 C19 C20 108.9(5) . . ?
C4 C19 C18 125.0(5) . . ?
C20 C19 C18 126.1(5) . . ?
C20 C24 N1 107.7(5) . . ?
C20 C24 C25 134.4(5) . . ?
N1 C24 C25 117.9(5) . . ?
C24 C20 C19 107.4(5) . . ?
C24 C20 C21 124.1(6) . . ?
C19 C20 C21 128.5(6) . . ?
O5 C21 O4 122.8(6) . . ?
O5 C21 C20 125.4(6) . . ?
O4 C21 C20 111.8(6) . . ?
C23 C22 O4 103.9(14) . . ?
C23 C22 H22A 111.0 . . ?
O4 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
O4 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C7 C25 C24 121.8(5) . . ?
C7 C25 H23 119.1 . . ?
C24 C25 H23 119.1 . . ?
C9 C26 N2 105.8(5) . . ?
C9 C26 C27 133.4(5) . . ?
N2 C26 C27 120.7(5) . . ?
C28 C27 C32 117.8(6) . . ?
C28 C27 C26 121.0(5) . . ?
C32 C27 C26 121.2(6) . . ?
C27 C28 C29 121.9(6) . . ?
C27 C28 H26 119.0 . . ?
C29 C28 H26 119.0 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H27 120.2 . . ?
C28 C29 H27 120.2 . . ?
C29 C30 C31 119.6(7) . . ?
C29 C30 H28 120.2 . . ?
C31 C30 H28 120.2 . . ?
C30 C31 C32 120.5(7) . . ?
C30 C31 H29 119.8 . . ?
C32 C31 H29 119.8 . . ?
C27 C32 C31 120.4(7) . . ?
C27 C32 H30 119.8 . . ?
C31 C32 H30 119.8 . . ?
C10 C15 C14 120.8(7) . . ?
C10 C15 H31 119.6 . . ?
C14 C15 H31 119.6 . . ?
C13 C14 C15 121.1(7) . . ?
C13 C14 H32 119.5 . . ?
C15 C14 H32 119.5 . . ?
C34 C33 C39 120.2(5) . . ?
C34 C33 N2 120.5(5) . . ?
C39 C33 N2 119.3(5) . . ?
C33 C34 C35 119.7(6) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C38 C36 C35 119.2(5) . . ?
C38 C36 C37 120.3(7) . . ?
C35 C36 C37 120.4(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 120.2(6) . . ?
C36 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C33 C39 C38 120.2(6) . . ?
C33 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C22 C23 H9A 109.5 . . ?
C22 C23 H9B 109.5 . . ?
H9A C23 H9B 109.5 . . ?
C22 C23 H9C 109.5 . . ?
H9A C23 H9C 109.5 . . ?
H9B C23 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        19.75
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1062274'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C35 H26 Br N3 O6), (O2), (O)'
_chemical_formula_sum            'C35 H31 Br N3 O6'
_chemical_formula_weight         669.54

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'
Br Br -0.2901 2.4595 '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                   8.685(3)
_cell_length_b                   14.214(4)
_cell_length_c                   14.720(4)
_cell_angle_alpha                90.883(4)
_cell_angle_beta                 105.896(4)
_cell_angle_gamma                100.876(3)
_cell_volume                     1712.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4847
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         19.73
_reflns_number_total             2955
_reflns_number_gt                2446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)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_number_reflns         2955
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1213
_refine_ls_wR_factor_ref         0.3775
_refine_ls_wR_factor_gt          0.3624
_refine_ls_goodness_of_fit_ref   1.779
_refine_ls_restrained_S_all      1.779
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.029

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
Br1 Br 0.47434(17) 0.14150(11) 0.32160(12) 0.0857(10) Uani 1 1 d . . .
O1 O 0.1892(11) 0.0199(7) 0.8721(6) 0.072(3) Uani 1 1 d . . .
O1S O 0.3540(9) -0.1697(4) 0.3681(5) 0.042(2) Uani 1 1 d . . .
O2 O 0.1538(15) 0.3526(9) 0.9226(6) 0.090(3) Uani 1 1 d . . .
O2S O -0.1736(12) 0.1141(7) 0.8112(7) 0.079(3) Uiso 1 1 d . . .
O3 O 0.2414(12) 0.2206(8) 0.9730(7) 0.078(3) Uani 1 1 d . . .
O4 O 0.4450(12) 0.0983(7) 0.8925(7) 0.073(3) Uani 1 1 d . . .
O5 O 0.2763(10) -0.0004(7) 0.6803(6) 0.060(2) Uani 1 1 d . . .
O6 O 0.1866(10) 0.0718(6) 0.5465(6) 0.058(2) Uani 1 1 d . . .
N1 N -0.0688(10) 0.3316(6) 0.3721(6) 0.036(2) Uani 1 1 d . . .
N2 N -0.2157(13) 0.4061(6) 0.4403(7) 0.047(3) Uani 1 1 d . . .
N3 N 0.1135(10) 0.2793(7) 0.7305(6) 0.037(2) Uani 1 1 d . . .
C1 C -0.159(2) 0.3481(13) 0.0154(11) 0.071(4) Uani 1 1 d . . .
H1 H -0.1573 0.3460 -0.0475 0.085 Uiso 1 1 calc R . .
C2 C -0.294(2) 0.2952(12) 0.0418(12) 0.092(6) Uani 1 1 d . . .
H2 H -0.3785 0.2553 -0.0033 0.110 Uiso 1 1 calc R . .
C3 C -0.2989(18) 0.3029(10) 0.1345(11) 0.063(4) Uani 1 1 d . . .
H3 H -0.3879 0.2694 0.1520 0.076 Uiso 1 1 calc R . .
C4 C -0.1673(15) 0.3624(8) 0.2030(9) 0.044(3) Uani 1 1 d . . .
C5 C -0.1718(14) 0.3729(8) 0.3021(8) 0.042(3) Uani 1 1 d . . .
C6 C -0.0993(14) 0.3550(8) 0.4548(8) 0.039(3) Uani 1 1 d . . .
C7 C -0.0193(14) 0.3254(8) 0.5477(8) 0.041(3) Uani 1 1 d . . .
C8 C 0.0498(13) 0.2484(8) 0.5615(8) 0.041(3) Uani 1 1 d . . .
H8 H 0.0543 0.2120 0.5096 0.050 Uiso 1 1 calc R . .
C9 C 0.1160(14) 0.2218(8) 0.6540(9) 0.047(3) Uani 1 1 d . . .
C10 C 0.1913(14) 0.1427(8) 0.6913(8) 0.046(3) Uani 1 1 d . . .
C11 C 0.2272(13) 0.1554(9) 0.7897(9) 0.045(3) Uani 1 1 d . . .
C12 C 0.2985(18) 0.0887(9) 0.8566(9) 0.050(3) Uani 1 1 d . . .
C13 C 0.243(2) -0.0496(14) 0.9342(15) 0.127(8) Uani 1 1 d . . .
H13A H 0.3218 -0.0768 0.9133 0.191 Uiso 1 1 calc R . .
H13B H 0.1517 -0.0994 0.9344 0.191 Uiso 1 1 calc R . .
H13C H 0.2927 -0.0197 0.9970 0.191 Uiso 1 1 calc R . .
C14 C 0.3052(16) 0.2003(10) 0.3357(9) 0.051(3) Uani 1 1 d . . .
C15 C 0.1446(18) 0.1551(9) 0.2993(9) 0.058(4) Uani 1 1 d . . .
H15 H 0.1202 0.0947 0.2677 0.070 Uiso 1 1 calc R . .
C16 C 0.0154(16) 0.1984(10) 0.3088(9) 0.051(3) Uani 1 1 d . . .
H16 H -0.0934 0.1685 0.2828 0.061 Uiso 1 1 calc R . .
C17 C 0.0581(13) 0.2867(8) 0.3583(8) 0.038(3) Uani 1 1 d . . .
C18 C -0.037(2) 0.4004(11) 0.0812(12) 0.066(4) Uani 1 1 d . . .
H18 H 0.0547 0.4316 0.0643 0.079 Uiso 1 1 calc R . .
C19 C -0.0390(15) 0.4105(9) 0.1736(9) 0.052(3) Uani 1 1 d . . .
H19 H 0.0479 0.4506 0.2170 0.062 Uiso 1 1 calc R . .
C20 C -0.2613(13) 0.4167(8) 0.3457(9) 0.040(3) Uani 1 1 d . . .
C21 C 0.1839(13) 0.2384(9) 0.8145(9) 0.045(3) Uani 1 1 d . . .
C22 C 0.1897(16) 0.2775(11) 0.9052(10) 0.054(4) Uani 1 1 d . . .
C23 C 0.247(2) 0.2520(13) 1.0695(9) 0.090(5) Uani 1 1 d . . .
H23A H 0.2653 0.3209 1.0759 0.134 Uiso 1 1 calc R . .
H23B H 0.3335 0.2302 1.1142 0.134 Uiso 1 1 calc R . .
H23C H 0.1444 0.2255 1.0814 0.134 Uiso 1 1 calc R . .
C24 C 0.2228(14) 0.0649(9) 0.6406(10) 0.045(3) Uani 1 1 d . . .
C25 C 0.2267(19) -0.0008(10) 0.4950(9) 0.072(4) Uani 1 1 d . . .
H25A H 0.3422 0.0124 0.5026 0.107 Uiso 1 1 calc R . .
H25B H 0.1691 -0.0019 0.4291 0.107 Uiso 1 1 calc R . .
H25C H 0.1957 -0.0621 0.5185 0.107 Uiso 1 1 calc R . .
C26 C 0.0482(14) 0.3593(8) 0.7174(9) 0.044(3) Uani 1 1 d . . .
H26 H 0.0503 0.3979 0.7695 0.052 Uiso 1 1 calc R . .
C27 C -0.0185(15) 0.3824(8) 0.6308(9) 0.047(3) Uani 1 1 d . . .
H27 H -0.0659 0.4363 0.6228 0.057 Uiso 1 1 calc R . .
C28 C -0.3834(14) 0.4782(8) 0.3069(9) 0.046(3) Uani 1 1 d . . .
C29 C -0.4484(16) 0.5198(9) 0.3690(10) 0.061(4) Uani 1 1 d . . .
H29 H -0.4165 0.5090 0.4330 0.073 Uiso 1 1 calc R . .
C30 C -0.5618(19) 0.5782(10) 0.3365(13) 0.078(4) Uani 1 1 d . . .
H30 H -0.6044 0.6063 0.3791 0.094 Uiso 1 1 calc R . .
C31 C -0.6098(19) 0.5939(11) 0.2445(13) 0.079(4) Uani 1 1 d . . .
H31 H -0.6873 0.6316 0.2233 0.095 Uiso 1 1 calc R . .
C32 C -0.546(2) 0.5552(12) 0.1829(13) 0.090(5) Uani 1 1 d . . .
H32 H -0.5811 0.5655 0.1190 0.107 Uiso 1 1 calc R . .
C33 C -0.4264(19) 0.4991(11) 0.2146(10) 0.079(5) Uani 1 1 d . . .
H33 H -0.3770 0.4765 0.1724 0.095 Uiso 1 1 calc R . .
C34 C 0.2151(17) 0.3315(9) 0.3937(8) 0.053(3) Uani 1 1 d . . .
H34 H 0.2381 0.3923 0.4244 0.064 Uiso 1 1 calc R . .
C35 C 0.3448(16) 0.2897(11) 0.3859(10) 0.064(4) Uani 1 1 d . . .
H35 H 0.4530 0.3202 0.4131 0.076 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
Br1 C14 1.877(13) . ?
O1 C12 1.298(15) . ?
O1 C13 1.414(18) . ?
O2 C22 1.210(16) . ?
O3 C22 1.328(16) . ?
O3 C23 1.469(16) . ?
O4 C12 1.217(14) . ?
O5 C24 1.205(14) . ?
O6 C24 1.342(15) . ?
O6 C25 1.420(14) . ?
N1 C6 1.363(14) . ?
N1 C5 1.385(14) . ?
N1 C17 1.432(14) . ?
N2 C6 1.326(15) . ?
N2 C20 1.357(14) . ?
N3 C26 1.357(14) . ?
N3 C9 1.389(14) . ?
N3 C21 1.409(15) . ?
C1 C18 1.32(2) . ?
C1 C2 1.42(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(18) . ?
C3 H3 0.9300 . ?
C4 C19 1.372(17) . ?
C4 C5 1.475(17) . ?
C5 C20 1.360(15) . ?
C6 C7 1.462(17) . ?
C7 C8 1.337(16) . ?
C7 C27 1.454(16) . ?
C8 C9 1.414(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.447(17) . ?
C10 C11 1.397(16) . ?
C10 C24 1.433(17) . ?
C11 C21 1.377(16) . ?
C11 C12 1.473(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.374(17) . ?
C14 C35 1.395(18) . ?
C15 C16 1.415(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(16) . ?
C16 H16 0.9300 . ?
C17 C34 1.345(16) . ?
C18 C19 1.372(18) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C28 1.499(17) . ?
C21 C22 1.422(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.323(16) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.361(18) . ?
C28 C29 1.378(17) . ?
C29 C30 1.396(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.34(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.34(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.41(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.399(18) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
C12 O1 C13 118.1(11) . . ?
C22 O3 C23 116.5(11) . . ?
C24 O6 C25 115.4(10) . . ?
C6 N1 C5 106.0(9) . . ?
C6 N1 C17 128.8(9) . . ?
C5 N1 C17 124.7(9) . . ?
C6 N2 C20 106.0(10) . . ?
C26 N3 C9 121.2(10) . . ?
C26 N3 C21 130.4(10) . . ?
C9 N3 C21 108.5(9) . . ?
C18 C1 C2 119.1(14) . . ?
C18 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 119.8(15) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.6(14) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C19 C4 C3 117.9(11) . . ?
C19 C4 C5 121.7(11) . . ?
C3 C4 C5 120.3(11) . . ?
C20 C5 N1 106.4(10) . . ?
C20 C5 C4 133.8(11) . . ?
N1 C5 C4 119.8(10) . . ?
N2 C6 N1 111.3(10) . . ?
N2 C6 C7 123.6(11) . . ?
N1 C6 C7 125.1(11) . . ?
C8 C7 C6 124.4(11) . . ?
C8 C7 C27 117.9(11) . . ?
C6 C7 C27 117.7(11) . . ?
C7 C8 C9 120.7(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.6 . . ?
N3 C9 C8 118.6(10) . . ?
N3 C9 C10 107.6(10) . . ?
C8 C9 C10 133.8(11) . . ?
C11 C10 C24 125.4(11) . . ?
C11 C10 C9 106.0(10) . . ?
C24 C10 C9 128.6(12) . . ?
C21 C11 C10 110.1(10) . . ?
C21 C11 C12 125.3(12) . . ?
C10 C11 C12 124.6(11) . . ?
O4 C12 O1 124.6(11) . . ?
O4 C12 C11 122.5(12) . . ?
O1 C12 C11 112.9(11) . . ?
O1 C13 H13A 109.4 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C35 120.2(12) . . ?
C15 C14 Br1 120.7(10) . . ?
C35 C14 Br1 119.1(10) . . ?
C14 C15 C16 121.6(12) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 116.9(12) . . ?
C17 C16 H16 121.6 . . ?
C15 C16 H16 121.5 . . ?
C34 C17 C16 121.9(11) . . ?
C34 C17 N1 119.4(10) . . ?
C16 C17 N1 118.7(10) . . ?
C1 C18 C19 122.3(14) . . ?
C1 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C4 C19 C18 121.1(13) . . ?
C4 C19 H19 119.4 . . ?
C18 C19 H19 119.5 . . ?
C5 C20 N2 110.2(10) . . ?
C5 C20 C28 130.2(11) . . ?
N2 C20 C28 119.3(11) . . ?
C11 C21 N3 107.9(10) . . ?
C11 C21 C22 129.9(13) . . ?
N3 C21 C22 122.0(12) . . ?
O2 C22 O3 121.7(12) . . ?
O2 C22 C21 126.6(13) . . ?
O3 C22 C21 111.6(13) . . ?
O3 C23 H23A 109.4 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 O6 124.0(11) . . ?
O5 C24 C10 121.9(12) . . ?
O6 C24 C10 114.1(11) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N3 120.1(11) . . ?
C27 C26 H26 119.9 . . ?
N3 C26 H26 119.9 . . ?
C26 C27 C7 121.4(11) . . ?
C26 C27 H27 119.3 . . ?
C7 C27 H27 119.3 . . ?
C33 C28 C29 118.4(12) . . ?
C33 C28 C20 123.4(12) . . ?
C29 C28 C20 118.2(11) . . ?
C30 C29 C28 120.4(14) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.5(15) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.1(14) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.5(15) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.9(14) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.0 . . ?
C17 C34 C35 122.2(12) . . ?
C17 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C14 C35 C34 117.2(12) . . ?
C14 C35 H35 121.4 . . ?
C34 C35 H35 121.4 . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        19.73
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         2.627
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.171
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =   1, Ralpha = 0.039
;
