# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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#######################################################################

data_cd214199
_database_code_depnum_ccdc_archive 'CCDC 1002185'
_audit_update_record             
;
2014-05-10 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 N O2'
_chemical_formula_weight         429.49

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8044(12)
_cell_length_b                   9.6097(13)
_cell_length_c                   13.3333(18)
_cell_angle_alpha                93.346(3)
_cell_angle_beta                 95.699(3)
_cell_angle_gamma                90.433(3)
_cell_volume                     1120.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2063
_cell_measurement_theta_min      4.650
_cell_measurement_theta_max      50.995

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6751
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4338
_reflns_number_gt                3240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4338
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.20295(17) 0.94518(16) 0.00358(10) 0.0469(4) Uani 1 1 d . . . . .
O1 O 0.19071(19) 1.14620(14) 0.35553(10) 0.0637(4) Uani 1 1 d . . . . .
O2 O 0.03662(18) 0.46850(15) 0.13150(11) 0.0668(5) Uani 1 1 d . . . . .
C1 C 0.2561(2) 1.0779(2) 0.03422(13) 0.0452(4) Uani 1 1 d . . . . .
C2 C 0.2501(2) 1.0980(2) 0.13708(12) 0.0454(4) Uani 1 1 d . . . . .
H2 H 0.2773 1.1794 0.1762 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1959(2) 0.97434(19) 0.17230(12) 0.0422(4) Uani 1 1 d . . . . .
C4 C 0.1654(2) 0.8793(2) 0.08652(12) 0.0441(4) Uani 1 1 d . . . . .
C5 C 0.1091(2) 0.7458(2) 0.09347(12) 0.0465(5) Uani 1 1 d . . . . .
H5 H 0.0891 0.6860 0.0362 0.056 Uiso 1 1 calc R U . . .
C6 C 0.0832(2) 0.70320(19) 0.18825(12) 0.0441(4) Uani 1 1 d . . . . .
C7 C 0.1212(2) 0.79268(18) 0.27462(13) 0.0429(4) Uani 1 1 d . . . . .
H7 H 0.1088 0.7606 0.3378 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1762(2) 0.92599(18) 0.26859(12) 0.0409(4) Uani 1 1 d . . . . .
C9 C 0.2069(2) 1.02128(18) 0.36022(12) 0.0422(4) Uani 1 1 d . . . . .
C10 C 0.2607(2) 0.96451(17) 0.45897(12) 0.0395(4) Uani 1 1 d . . . . .
C11 C 0.2130(2) 1.0278(2) 0.54632(13) 0.0506(5) Uani 1 1 d . . . . .
H11 H 0.1396 1.0968 0.5419 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2735(3) 0.9890(2) 0.63947(14) 0.0627(6) Uani 1 1 d . . . . .
H12 H 0.2395 1.0303 0.6979 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3841(3) 0.8893(2) 0.64610(15) 0.0628(6) Uani 1 1 d . . . . .
H13 H 0.4267 0.8648 0.7092 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4323(2) 0.8255(2) 0.56077(14) 0.0540(5) Uani 1 1 d . . . . .
H14 H 0.5075 0.7581 0.5659 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3693(2) 0.86130(19) 0.46687(13) 0.0459(5) Uani 1 1 d . . . . .
H15 H 0.3999 0.8159 0.4089 0.055 Uiso 1 1 calc R U . . .
C16 C 0.0216(2) 0.56061(19) 0.19688(13) 0.0464(5) Uani 1 1 d . . . . .
C17 C -0.0582(2) 0.52978(18) 0.28646(13) 0.0445(4) Uani 1 1 d . . . . .
C18 C -0.1525(2) 0.6255(2) 0.33035(14) 0.0509(5) Uani 1 1 d . . . . .
H18 H -0.1675 0.7122 0.3037 0.061 Uiso 1 1 calc R U . . .
C19 C -0.2240(3) 0.5927(2) 0.41319(17) 0.0645(6) Uani 1 1 d . . . . .
H19 H -0.2876 0.6570 0.4420 0.077 Uiso 1 1 calc R U . . .
C20 C -0.2018(3) 0.4658(3) 0.45333(18) 0.0745(7) Uani 1 1 d . . . . .
H20 H -0.2488 0.4448 0.5102 0.089 Uiso 1 1 calc R U . . .
C21 C -0.1109(3) 0.3699(2) 0.41008(18) 0.0704(7) Uani 1 1 d . . . . .
H21 H -0.0967 0.2834 0.4373 0.085 Uiso 1 1 calc R U . . .
C22 C -0.0399(3) 0.4005(2) 0.32636(16) 0.0581(5) Uani 1 1 d . . . . .
H22 H 0.0205 0.3342 0.2965 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3141(2) 1.1778(2) -0.03191(12) 0.0450(4) Uani 1 1 d . . . . .
C24 C 0.4164(2) 1.1418(2) -0.10240(13) 0.0531(5) Uani 1 1 d . . . . .
H24 H 0.4431 1.0491 -0.1128 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4781(2) 1.2414(3) -0.15663(14) 0.0587(6) Uani 1 1 d . . . . .
H25 H 0.5450 1.2141 -0.2036 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4440(2) 1.3804(2) -0.14345(14) 0.0564(5) Uani 1 1 d . . . . .
C27 C 0.3417(2) 1.4160(2) -0.07374(15) 0.0578(5) Uani 1 1 d . . . . .
H27 H 0.3154 1.5090 -0.0636 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2785(2) 1.3175(2) -0.01928(14) 0.0515(5) Uani 1 1 d . . . . .
H28 H 0.2105 1.3451 0.0269 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5136(3) 1.4892(3) -0.20200(19) 0.0851(8) Uani 1 1 d . . . . .
H29A H 0.5916 1.5399 -0.1590 0.128 Uiso 1 1 calc R U . . .
H29B H 0.4360 1.5524 -0.2259 0.128 Uiso 1 1 calc R U . . .
H29C H 0.5576 1.4449 -0.2585 0.128 Uiso 1 1 calc R U . . .
C30 C 0.1794(3) 0.8832(3) -0.09907(13) 0.0638(6) Uani 1 1 d . . . . .
H30A H 0.2679 0.8310 -0.1139 0.096 Uiso 1 1 calc R U . . .
H30B H 0.1632 0.9555 -0.1455 0.096 Uiso 1 1 calc R U . . .
H30C H 0.0918 0.8221 -0.1055 0.096 Uiso 1 1 calc R U . . .


_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 C4 1.373(2) . ?
N1 C1 1.380(2) . ?
N1 C30 1.455(2) . ?
O1 C9 1.214(2) . ?
O2 C16 1.223(2) . ?
C1 C2 1.380(2) . ?
C1 C23 1.463(3) . ?
C2 C3 1.400(3) . ?
C2 H2 0.9300 . ?
C3 C8 1.417(2) . ?
C3 C4 1.424(2) . ?
C4 C5 1.383(3) . ?
C5 C6 1.390(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(2) . ?
C6 C16 1.485(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.485(2) . ?
C9 C10 1.490(2) . ?
C10 C15 1.384(3) . ?
C10 C11 1.386(2) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.488(3) . ?
C17 C22 1.384(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.375(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.386(3) . ?
C23 C24 1.396(2) . ?
C24 C25 1.373(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(3) . ?
C26 C29 1.503(3) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
C4 N1 C1 108.79(13) . . ?
C4 N1 C30 123.58(16) . . ?
C1 N1 C30 127.53(16) . . ?
N1 C1 C2 108.78(16) . . ?
N1 C1 C23 124.99(15) . . ?
C2 C1 C23 126.20(17) . . ?
C1 C2 C3 108.01(16) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C2 C3 C8 135.09(16) . . ?
C2 C3 C4 106.75(15) . . ?
C8 C3 C4 118.03(16) . . ?
N1 C4 C5 129.85(15) . . ?
N1 C4 C3 107.65(16) . . ?
C5 C4 C3 122.49(16) . . ?
C4 C5 C6 118.33(15) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 119.98(17) . . ?
C5 C6 C16 118.99(15) . . ?
C7 C6 C16 120.98(16) . . ?
C8 C7 C6 122.13(17) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C3 118.85(15) . . ?
C7 C8 C9 121.13(15) . . ?
C3 C8 C9 119.94(16) . . ?
O1 C9 C8 120.67(16) . . ?
O1 C9 C10 119.19(15) . . ?
C8 C9 C10 120.14(15) . . ?
C15 C10 C11 119.06(17) . . ?
C15 C10 C9 121.91(15) . . ?
C11 C10 C9 118.64(16) . . ?
C12 C11 C10 120.39(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.85(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.13(17) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O2 C16 C6 120.67(17) . . ?
O2 C16 C17 119.88(17) . . ?
C6 C16 C17 119.45(14) . . ?
C22 C17 C18 118.82(19) . . ?
C22 C17 C16 118.99(18) . . ?
C18 C17 C16 122.17(18) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C28 C23 C24 117.12(18) . . ?
C28 C23 C1 119.60(16) . . ?
C24 C23 C1 123.02(18) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.92(18) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 117.06(19) . . ?
C25 C26 C29 121.7(2) . . ?
C27 C26 C29 121.2(2) . . ?
C28 C27 C26 121.7(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 121.22(18) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C4 N1 C1 C2 -1.1(2) . . . . ?
C30 N1 C1 C2 175.44(19) . . . . ?
C4 N1 C1 C23 176.97(17) . . . . ?
C30 N1 C1 C23 -6.5(3) . . . . ?
N1 C1 C2 C3 1.6(2) . . . . ?
C23 C1 C2 C3 -176.43(17) . . . . ?
C1 C2 C3 C8 174.0(2) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C1 N1 C4 C5 -179.35(18) . . . . ?
C30 N1 C4 C5 4.0(3) . . . . ?
C1 N1 C4 C3 0.1(2) . . . . ?
C30 N1 C4 C3 -176.53(17) . . . . ?
C2 C3 C4 N1 0.8(2) . . . . ?
C8 C3 C4 N1 -175.54(15) . . . . ?
C2 C3 C4 C5 -179.65(16) . . . . ?
C8 C3 C4 C5 4.0(3) . . . . ?
N1 C4 C5 C6 178.71(18) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 -3.1(3) . . . . ?
C4 C5 C6 C16 179.50(16) . . . . ?
C5 C6 C7 C8 3.7(3) . . . . ?
C16 C6 C7 C8 -178.95(16) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
C6 C7 C8 C9 176.34(16) . . . . ?
C2 C3 C8 C7 -178.43(19) . . . . ?
C4 C3 C8 C7 -3.4(3) . . . . ?
C2 C3 C8 C9 4.8(3) . . . . ?
C4 C3 C8 C9 179.89(16) . . . . ?
C7 C8 C9 O1 -147.94(19) . . . . ?
C3 C8 C9 O1 28.7(3) . . . . ?
C7 C8 C9 C10 33.1(3) . . . . ?
C3 C8 C9 C10 -150.23(17) . . . . ?
O1 C9 C10 C15 -137.17(19) . . . . ?
C8 C9 C10 C15 41.8(2) . . . . ?
O1 C9 C10 C11 35.6(3) . . . . ?
C8 C9 C10 C11 -145.49(17) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
C9 C10 C11 C12 -172.56(17) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C10 1.9(3) . . . . ?
C11 C10 C15 C14 -2.1(3) . . . . ?
C9 C10 C15 C14 170.65(16) . . . . ?
C5 C6 C16 O2 22.4(3) . . . . ?
C7 C6 C16 O2 -154.98(18) . . . . ?
C5 C6 C16 C17 -158.06(17) . . . . ?
C7 C6 C16 C17 24.6(3) . . . . ?
O2 C16 C17 C22 35.9(3) . . . . ?
C6 C16 C17 C22 -143.65(18) . . . . ?
O2 C16 C17 C18 -142.94(19) . . . . ?
C6 C16 C17 C18 37.5(2) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
C16 C17 C18 C19 -179.94(17) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C17 1.1(3) . . . . ?
C18 C17 C22 C21 -2.0(3) . . . . ?
C16 C17 C22 C21 179.13(17) . . . . ?
N1 C1 C23 C28 140.51(19) . . . . ?
C2 C1 C23 C28 -41.8(3) . . . . ?
N1 C1 C23 C24 -45.6(3) . . . . ?
C2 C1 C23 C24 132.1(2) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C1 C23 C24 C25 -174.21(18) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C24 C25 C26 C29 179.1(2) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C29 C26 C27 C28 -179.5(2) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
C1 C23 C28 C27 174.11(18) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4



