# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431493'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H15 N3 O2'
_chemical_formula_weight         317.34

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                   7.558(2)
_cell_length_b                   13.561(3)
_cell_length_c                   14.948(4)
_cell_angle_alpha                88.586(11)
_cell_angle_beta                 88.421(12)
_cell_angle_gamma                89.548(11)
_cell_volume                     1531.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2489
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      24.76

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker-AXs)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23625
_diffrn_reflns_av_unetI/netI     0.2152
_diffrn_reflns_av_R_equivalents  0.2019
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.105
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             4959
_reflns_number_gt                2097
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.1503P)²+5.0069P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4959
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2605
_refine_ls_R_factor_gt           0.1283
_refine_ls_wR_factor_ref         0.3620
_refine_ls_wR_factor_gt          0.2928
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_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
O1 O 0.0317(9) 0.9765(4) 0.7792(4) 0.0453(17) Uani 1 1 d . . . . .
O2 O 0.5686(9) 0.9379(4) 1.3472(4) 0.0547(19) Uani 1 1 d . . . . .
N1 N 0.0374(10) 0.8106(5) 0.7949(5) 0.0393(19) Uani 1 1 d . . . . .
N2 N 0.4389(10) 1.1157(5) 1.1832(5) 0.0401(19) Uani 1 1 d . . . . .
N3 N 0.5660(10) 1.1065(5) 1.3176(5) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.0706(12) 0.8950(6) 0.8293(6) 0.038(2) Uani 1 1 d . . . . .
C2 C -0.0408(12) 0.9373(6) 0.7027(5) 0.038(2) Uani 1 1 d . . . . .
C3 C -0.0330(13) 0.8351(6) 0.7124(6) 0.040(2) Uani 1 1 d . . . . .
C4 C -0.0923(14) 0.7771(7) 0.6454(6) 0.051(3) Uani 1 1 d . . . . .
H4 H -0.0899 0.7071 0.6504 0.062 Uiso 1 1 calc R U . . .
C5 C -0.1557(14) 0.8260(7) 0.5704(6) 0.052(3) Uani 1 1 d . . . . .
H5 H -0.1952 0.7883 0.5221 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1635(14) 0.9260(8) 0.5634(6) 0.055(3) Uani 1 1 d . . . . .
H6 H -0.2116 0.9559 0.5112 0.067 Uiso 1 1 calc R U . . .
C7 C -0.1031(14) 0.9861(7) 0.6303(6) 0.050(3) Uani 1 1 d . . . . .
H7 H -0.1057 1.0561 0.6253 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1546(11) 0.9082(6) 0.9159(5) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.1871(12) 0.8250(6) 0.9705(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.1550 0.7611 0.9522 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2664(12) 0.8377(6) 1.0513(6) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.2902 0.7814 1.0882 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3126(12) 0.9303(6) 1.0802(5) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.2796(12) 1.0127(6) 1.0258(5) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.3114 1.0765 1.0444 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2001(12) 1.0012(6) 0.9442(5) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.1764 1.0575 0.9074 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3997(11) 0.9367(6) 1.1674(6) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.4217 0.8753 1.1971 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4515(12) 1.0160(6) 1.2102(6) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.5340(12) 1.0096(6) 1.2979(6) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.6261(15) 1.1389(7) 1.4043(6) 0.058(3) Uani 1 1 d . . . . .
H17A H 0.7558 1.1405 1.4035 0.087 Uiso 1 1 calc R U . . .
H17B H 0.5838 1.0929 1.4516 0.087 Uiso 1 1 calc R U . . .
H17C H 0.5791 1.2051 1.4158 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5065(12) 1.1653(6) 1.2479(6) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.5223(15) 1.2733(6) 1.2465(7) 0.059(3) Uani 1 1 d . . . . .
H19A H 0.6444 1.2912 1.2589 0.088 Uiso 1 1 calc R U . . .
H19B H 0.4422 1.3008 1.2922 0.088 Uiso 1 1 calc R U . . .
H19C H 0.4910 1.2998 1.1874 0.088 Uiso 1 1 calc R U . . .
O3 O 0.4868(8) 0.5241(4) 0.2281(4) 0.0466(17) Uani 1 1 d . . . . .
O4 O 1.1117(9) 0.5594(4) -0.3358(4) 0.0555(19) Uani 1 1 d . . . . .
N4 N 0.4943(10) 0.6887(4) 0.2133(4) 0.0391(19) Uani 1 1 d . . . . .
N5 N 0.9576(10) 0.3826(5) -0.1730(5) 0.0416(19) Uani 1 1 d . . . . .
N6 N 1.1095(10) 0.3915(5) -0.3051(5) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.5349(12) 0.6061(6) 0.1761(5) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.4044(12) 0.5630(6) 0.3027(5) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.4089(12) 0.6636(6) 0.2954(5) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.3389(13) 0.7227(6) 0.3639(6) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.3417 0.7926 0.3595 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2675(14) 0.6749(7) 0.4362(6) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.2156 0.7124 0.4831 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2675(14) 0.5728(7) 0.4442(6) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.2191 0.5430 0.4975 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3339(14) 0.5131(7) 0.3790(6) 0.055(3) Uani 1 1 d . . . . .
H26 H 0.3326 0.4432 0.3848 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6297(11) 0.5921(6) 0.0914(5) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.6808(12) 0.4977(6) 0.0637(5) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.6538 0.4410 0.1000 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7710(11) 0.4889(6) -0.0171(5) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.8047 0.4250 -0.0362 0.040 Uiso 1 1 calc R U . . .
C30 C 0.8140(12) 0.5693(6) -0.0714(5) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.7608(12) 0.6624(6) -0.0438(5) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.7877 0.7187 -0.0806 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6687(13) 0.6735(6) 0.0368(6) 0.043(2) Uani 1 1 d . . . . .
H32 H 0.6321 0.7374 0.0547 0.052 Uiso 1 1 calc R U . . .
C33 C 0.9094(11) 0.5627(6) -0.1568(5) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.9322 0.6242 -0.1866 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9704(11) 0.4829(6) -0.2002(5) 0.033(2) Uani 1 1 d . . . . .
C35 C 1.0707(13) 0.4887(6) -0.2873(6) 0.041(2) Uani 1 1 d . . . . .
C36 C 1.1959(14) 0.3586(7) -0.3874(6) 0.053(3) Uani 1 1 d . . . . .
H36A H 1.2576 0.2960 -0.3758 0.080 Uiso 1 1 calc R U . . .
H36B H 1.2814 0.4083 -0.4090 0.080 Uiso 1 1 calc R U . . .
H36C H 1.1068 0.3495 -0.4328 0.080 Uiso 1 1 calc R U . . .
C37 C 1.0385(13) 0.3332(6) -0.2356(6) 0.041(2) Uani 1 1 d . . . . .
C38 C 1.0597(15) 0.2236(6) -0.2347(7) 0.058(3) Uani 1 1 d . . . . .
H38A H 1.0332 0.1969 -0.1743 0.087 Uiso 1 1 calc R U . . .
H38B H 1.1817 0.2064 -0.2524 0.087 Uiso 1 1 calc R U . . .
H38C H 0.9781 0.1954 -0.2769 0.087 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
O1 C1 1.355(10) . ?
O1 C2 1.400(10) . ?
O2 C16 1.236(10) . ?
N1 C1 1.295(10) . ?
N1 C3 1.389(11) . ?
N2 C18 1.310(11) . ?
N2 C15 1.405(10) . ?
N3 C16 1.378(10) . ?
N3 C18 1.379(11) . ?
N3 C17 1.465(11) . ?
C1 C8 1.474(12) . ?
C2 C7 1.348(12) . ?
C2 C3 1.391(11) . ?
C3 C4 1.375(12) . ?
C4 C5 1.384(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.389(11) . ?
C8 C9 1.399(11) . ?
C9 C10 1.378(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(11) . ?
C11 C14 1.481(12) . ?
C12 C13 1.387(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.332(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.467(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.470(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O3 C21 1.377(10) . ?
O3 C20 1.386(9) . ?
O4 C35 1.225(9) . ?
N4 C20 1.294(10) . ?
N4 C22 1.406(10) . ?
N5 C37 1.300(11) . ?
N5 C34 1.413(10) . ?
N6 C35 1.379(11) . ?
N6 C37 1.388(10) . ?
N6 C36 1.455(11) . ?
C20 C27 1.453(11) . ?
C21 C22 1.367(11) . ?
C21 C26 1.406(12) . ?
C22 C23 1.405(12) . ?
C23 C24 1.349(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.385(11) . ?
C27 C28 1.404(11) . ?
C28 C29 1.378(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(11) . ?
C30 C33 1.454(11) . ?
C31 C32 1.386(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.348(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.489(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.494(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 O1 C2 103.0(6) . . ?
C1 N1 C3 104.1(7) . . ?
C18 N2 C15 105.5(7) . . ?
C16 N3 C18 108.1(7) . . ?
C16 N3 C17 124.2(8) . . ?
C18 N3 C17 127.0(7) . . ?
N1 C1 O1 116.7(8) . . ?
N1 C1 C8 125.0(8) . . ?
O1 C1 C8 118.3(7) . . ?
C7 C2 C3 124.4(8) . . ?
C7 C2 O1 128.3(8) . . ?
C3 C2 O1 107.2(7) . . ?
C4 C3 N1 131.3(8) . . ?
C4 C3 C2 119.8(9) . . ?
N1 C3 C2 108.9(7) . . ?
C3 C4 C5 116.5(8) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
C6 C5 C4 122.2(9) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 122.1(9) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 114.8(8) . . ?
C2 C7 H7 122.6 . . ?
C6 C7 H7 122.6 . . ?
C13 C8 C9 120.0(8) . . ?
C13 C8 C1 121.2(8) . . ?
C9 C8 C1 118.8(7) . . ?
C10 C9 C8 118.6(8) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.9(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 119.2(8) . . ?
C10 C11 C14 118.2(7) . . ?
C12 C11 C14 122.6(7) . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 120.7(8) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C11 129.4(8) . . ?
C15 C14 H14 115.3 . . ?
C11 C14 H14 115.3 . . ?
C14 C15 N2 128.5(8) . . ?
C14 C15 C16 122.6(8) . . ?
N2 C15 C16 108.9(7) . . ?
O2 C16 N3 124.8(8) . . ?
O2 C16 C15 131.4(8) . . ?
N3 C16 C15 103.9(7) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 N3 113.7(7) . . ?
N2 C18 C19 123.7(9) . . ?
N3 C18 C19 122.6(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 O3 C20 104.2(6) . . ?
C20 N4 C22 106.1(6) . . ?
C37 N5 C34 105.7(7) . . ?
C35 N6 C37 108.1(7) . . ?
C35 N6 C36 124.2(7) . . ?
C37 N6 C36 127.5(7) . . ?
N4 C20 O3 113.3(7) . . ?
N4 C20 C27 127.5(7) . . ?
O3 C20 C27 119.2(7) . . ?
C22 C21 O3 108.8(7) . . ?
C22 C21 C26 122.4(8) . . ?
O3 C21 C26 128.7(8) . . ?
C21 C22 C23 121.1(8) . . ?
C21 C22 N4 107.6(7) . . ?
C23 C22 N4 131.3(8) . . ?
C24 C23 C22 116.6(8) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C23 C24 C25 121.9(9) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 123.1(9) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C21 114.9(8) . . ?
C25 C26 H26 122.6 . . ?
C21 C26 H26 122.6 . . ?
C32 C27 C28 119.6(8) . . ?
C32 C27 C20 119.3(7) . . ?
C28 C27 C20 121.1(7) . . ?
C29 C28 C27 118.6(7) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 C28 122.5(8) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C31 118.4(8) . . ?
C29 C30 C33 123.9(7) . . ?
C31 C30 C33 117.7(7) . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C27 C32 C31 120.4(8) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C30 129.9(7) . . ?
C34 C33 H33 115.0 . . ?
C30 C33 H33 115.0 . . ?
C33 C34 N5 128.2(7) . . ?
C33 C34 C35 123.4(7) . . ?
N5 C34 C35 108.4(7) . . ?
O4 C35 N6 125.1(8) . . ?
O4 C35 C34 131.3(8) . . ?
N6 C35 C34 103.6(7) . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 N6 114.2(7) . . ?
N5 C37 C38 124.6(8) . . ?
N6 C37 C38 121.1(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.101

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1431494'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 N3 O2'
_chemical_formula_weight         359.42

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                   4.6778(5)
_cell_length_b                   34.671(4)
_cell_length_c                   11.6713(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.338(6)
_cell_angle_gamma                90.00
_cell_volume                     1856.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1069
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      18.85

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         micro-focus
_diffrn_radiation_monochromator  'multilayers optics'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29993
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.12
_diffrn_reflns_theta_max         26.01
_reflns_number_total             3626
_reflns_number_gt                1706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0698P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3626
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_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
C1 C -0.1321(6) 0.52699(8) 0.2598(3) 0.0420(7) Uani 1 1 d . . .
N1 N -0.2471(4) 0.51550(6) 0.34743(17) 0.0399(8) Uani 0.67(3) 1 d P A 1
O1 O -0.2222(4) 0.50703(6) 0.15974(17) 0.0422(8) Uani 0.67(3) 1 d P A 1
N1' N -0.2222(4) 0.50703(6) 0.15974(17) 0.0422(8) Uani 0.33(3) 1 d P A 2
O1' O -0.2471(4) 0.51550(6) 0.34743(17) 0.0399(8) Uani 0.33(3) 1 d P A 2
N2 N 0.7665(5) 0.66179(6) 0.08504(18) 0.0401(6) Uani 1 1 d . A .
N3 N 1.0999(5) 0.70916(6) 0.13417(18) 0.0368(6) Uani 1 1 d . A .
O2 O 1.1173(4) 0.71473(5) 0.33289(17) 0.0504(6) Uani 1 1 d . . .
C2 C -0.4309(5) 0.48516(8) 0.3035(2) 0.0364(7) Uani 1 1 d . . .
C3 C -0.4143(5) 0.47986(8) 0.1879(2) 0.0385(7) Uani 1 1 d . A .
C4 C -0.5701(6) 0.45207(9) 0.1193(2) 0.0488(8) Uani 1 1 d . . .
H4 H -0.5568 0.4486 0.0398 0.059 Uiso 1 1 calc R A .
C5 C -0.7487(6) 0.42920(9) 0.1730(3) 0.0545(8) Uani 1 1 d . A .
H5 H -0.8590 0.4092 0.1294 0.065 Uiso 1 1 calc R . .
C6 C -0.7701(6) 0.43480(9) 0.2885(3) 0.0505(8) Uani 1 1 d . . .
H6 H -0.8977 0.4188 0.3215 0.061 Uiso 1 1 calc R A .
C7 C -0.6121(6) 0.46278(8) 0.3566(2) 0.0446(7) Uani 1 1 d . A .
H7 H -0.6266 0.4665 0.4359 0.054 Uiso 1 1 calc R . .
C8 C 0.0756(5) 0.55800(7) 0.2632(2) 0.0353(7) Uani 1 1 d . A .
C9 C 0.1714(5) 0.56994(8) 0.1636(2) 0.0382(7) Uani 1 1 d . . .
H9 H 0.1018 0.5572 0.0915 0.046 Uiso 1 1 calc R A .
C10 C 0.3658(5) 0.59997(8) 0.1677(2) 0.0383(7) Uani 1 1 d . A .
H10 H 0.4259 0.6081 0.0984 0.046 Uiso 1 1 calc R . .
C11 C 0.4756(5) 0.61868(7) 0.2738(2) 0.0327(6) Uani 1 1 d . . .
C12 C 0.3815(5) 0.60578(8) 0.3734(2) 0.0378(7) Uani 1 1 d . A .
H12 H 0.4568 0.6177 0.4463 0.045 Uiso 1 1 calc R . .
C13 C 0.1831(5) 0.57630(8) 0.3690(2) 0.0388(7) Uani 1 1 d . . .
H13 H 0.1197 0.5685 0.4379 0.047 Uiso 1 1 calc R A .
C14 C 0.6842(5) 0.65024(7) 0.2860(2) 0.0362(7) Uani 1 1 d . A .
H14 H 0.7428 0.6597 0.3634 0.043 Uiso 1 1 calc R . .
C15 C 0.8078(5) 0.66820(7) 0.2064(2) 0.0335(6) Uani 1 1 d . . .
C16 C 1.0231(6) 0.69962(8) 0.2386(3) 0.0377(7) Uani 1 1 d . A .
C17 C 0.9408(6) 0.68599(8) 0.0482(2) 0.0428(7) Uani 1 1 d . . .
C18 C 0.9791(8) 0.68852(9) -0.0747(2) 0.0658(10) Uani 1 1 d . A .
H18A H 0.8348 0.6721 -0.1240 0.099 Uiso 1 1 calc R . .
H18B H 1.1758 0.6799 -0.0797 0.099 Uiso 1 1 calc R . .
H18C H 0.9522 0.7153 -0.1016 0.099 Uiso 1 1 calc R . .
C19 C 1.2909(5) 0.74142(7) 0.1218(2) 0.0402(7) Uani 1 1 d . . .
H19A H 1.3646 0.7384 0.0484 0.048 Uiso 1 1 calc R A .
H19B H 1.4606 0.7411 0.1876 0.048 Uiso 1 1 calc R . .
C20 C 1.1364(5) 0.77952(7) 0.1201(2) 0.0374(7) Uani 1 1 d . A .
H20A H 1.0424 0.7810 0.1889 0.045 Uiso 1 1 calc R . .
H20B H 0.9807 0.7808 0.0492 0.045 Uiso 1 1 calc R . .
C21 C 1.3374(6) 0.81387(8) 0.1213(2) 0.0438(7) Uani 1 1 d . . .
H21A H 1.5070 0.8108 0.1863 0.053 Uiso 1 1 calc R A .
H21B H 1.4112 0.8143 0.0474 0.053 Uiso 1 1 calc R . .
C22 C 1.1899(6) 0.85192(8) 0.1351(2) 0.0500(8) Uani 1 1 d . A .
H22A H 1.0298 0.8560 0.0682 0.075 Uiso 1 1 calc R . .
H22B H 1.3317 0.8729 0.1388 0.075 Uiso 1 1 calc R . .
H22C H 1.1125 0.8515 0.2073 0.075 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
C1 N1 1.308(3) . ?
C1 O1 1.352(3) . ?
C1 C8 1.444(4) . ?
N1 C2 1.391(3) . ?
O1 C3 1.385(3) . ?
N2 C17 1.300(3) . ?
N2 C15 1.409(3) . ?
N3 C16 1.377(3) . ?
N3 C17 1.383(3) . ?
N3 C19 1.456(3) . ?
O2 C16 1.220(3) . ?
C2 C3 1.379(3) . ?
C2 C7 1.383(4) . ?
C3 C4 1.368(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.374(4) . ?
C8 C9 1.389(3) . ?
C8 C13 1.391(3) . ?
C9 C10 1.377(4) . ?
C10 C11 1.403(3) . ?
C11 C12 1.394(3) . ?
C11 C14 1.455(4) . ?
C12 C13 1.375(4) . ?
C14 C15 1.340(3) . ?
C15 C16 1.481(4) . ?
C17 C18 1.483(4) . ?
C19 C20 1.504(3) . ?
C20 C21 1.516(4) . ?
C21 C22 1.512(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
N1 C1 O1 114.4(2) . . ?
N1 C1 C8 125.7(3) . . ?
O1 C1 C8 119.9(2) . . ?
C1 N1 C2 105.2(2) . . ?
C1 O1 C3 104.5(2) . . ?
C17 N2 C15 105.0(2) . . ?
C16 N3 C17 107.8(2) . . ?
C16 N3 C19 123.0(2) . . ?
C17 N3 C19 128.9(2) . . ?
C3 C2 C7 121.4(3) . . ?
C3 C2 N1 108.2(2) . . ?
C7 C2 N1 130.4(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 O1 129.5(2) . . ?
C2 C3 O1 107.8(2) . . ?
C3 C4 C5 115.9(3) . . ?
C6 C5 C4 121.6(3) . . ?
C7 C6 C5 121.9(3) . . ?
C6 C7 C2 116.3(3) . . ?
C9 C8 C13 119.1(2) . . ?
C9 C8 C1 121.7(3) . . ?
C13 C8 C1 119.2(2) . . ?
C10 C9 C8 121.0(2) . . ?
C9 C10 C11 120.4(2) . . ?
C12 C11 C10 117.8(2) . . ?
C12 C11 C14 118.4(2) . . ?
C10 C11 C14 123.8(2) . . ?
C13 C12 C11 121.9(2) . . ?
C12 C13 C8 119.7(2) . . ?
C15 C14 C11 130.9(2) . . ?
C14 C15 N2 129.1(2) . . ?
C14 C15 C16 122.0(2) . . ?
N2 C15 C16 108.9(2) . . ?
O2 C16 N3 125.8(3) . . ?
O2 C16 C15 130.7(2) . . ?
N3 C16 C15 103.6(2) . . ?
N2 C17 N3 114.7(2) . . ?
N2 C17 C18 124.1(3) . . ?
N3 C17 C18 121.1(2) . . ?
N3 C19 C20 111.9(2) . . ?
C19 C20 C21 113.2(2) . . ?
C22 C21 C20 113.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1431495'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 N3 O2'
_chemical_formula_weight         373.44

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                   7.4065(3)
_cell_length_b                   22.5576(7)
_cell_length_c                   12.0964(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.776(2)
_cell_angle_gamma                90.00
_cell_volume                     2010.72(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6553
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      29.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_process_details   'SADABS (Bruker-AXs)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         micro-focus
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46734
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.16
_diffrn_reflns_theta_max         34.25
_reflns_number_total             8283
_reflns_number_gt                4901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0683P)²+0.2640P] where P=(Fo²+2Fc²)/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         8283
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
O1 O 0.39110(12) 0.29044(4) -0.00231(7) 0.0354(2) Uani 0.768(11) 1 d P A 1
N1 N 0.40758(13) 0.29876(4) 0.18351(8) 0.0349(3) Uani 0.768(11) 1 d P A 1
O1' O 0.40758(13) 0.29876(4) 0.18351(8) 0.0349(3) Uani 0.232(11) 1 d P A 2
N1' N 0.39110(12) 0.29044(4) -0.00231(7) 0.0354(2) Uani 0.232(11) 1 d P A 2
O2 O 0.07452(18) 0.69601(4) -0.02867(9) 0.0598(3) Uani 1 1 d . . .
N2 N 0.12449(14) 0.60236(4) 0.20742(9) 0.0360(2) Uani 1 1 d . A .
N3 N 0.04454(15) 0.69629(4) 0.16036(10) 0.0398(2) Uani 1 1 d . A .
C1 C 0.38257(16) 0.32582(5) 0.08806(10) 0.0342(2) Uani 1 1 d . . .
C2 C 0.42232(15) 0.23433(5) 0.04185(10) 0.0318(2) Uani 1 1 d . . .
C3 C 0.43349(15) 0.23948(5) 0.15641(10) 0.0314(2) Uani 1 1 d . A .
C4 C 0.46211(18) 0.18978(6) 0.22382(11) 0.0395(3) Uani 1 1 d . . .
H4 H 0.4727 0.1927 0.3026 0.047 Uiso 1 1 calc R A .
C5 C 0.47444(18) 0.13584(6) 0.17062(12) 0.0413(3) Uani 1 1 d . A .
H5 H 0.4928 0.1008 0.2139 0.050 Uiso 1 1 calc R . .
C6 C 0.46059(18) 0.13155(6) 0.05484(12) 0.0423(3) Uani 1 1 d . . .
H6 H 0.4687 0.0936 0.0216 0.051 Uiso 1 1 calc R A .
C7 C 0.43535(18) 0.18102(6) -0.01294(11) 0.0391(3) Uani 1 1 d . A .
H7 H 0.4275 0.1784 -0.0917 0.047 Uiso 1 1 calc R . .
C8 C 0.34187(15) 0.38840(5) 0.07090(9) 0.0311(2) Uani 1 1 d . A .
C9 C 0.31962(18) 0.41299(5) -0.03507(10) 0.0376(3) Uani 1 1 d . . .
H9 H 0.3357 0.3891 -0.0980 0.045 Uiso 1 1 calc R A .
C10 C 0.27416(18) 0.47222(5) -0.04904(10) 0.0377(3) Uani 1 1 d . A .
H10 H 0.2614 0.4887 -0.1217 0.045 Uiso 1 1 calc R . .
C11 C 0.24668(16) 0.50822(5) 0.04165(10) 0.0325(2) Uani 1 1 d . . .
C12 C 0.27139(17) 0.48313(5) 0.14816(10) 0.0356(2) Uani 1 1 d . A .
H12 H 0.2552 0.5069 0.2112 0.043 Uiso 1 1 calc R . .
C13 C 0.31895(17) 0.42430(5) 0.16230(10) 0.0351(2) Uani 1 1 d . . .
H13 H 0.3363 0.4081 0.2351 0.042 Uiso 1 1 calc R A .
C14 C 0.19230(18) 0.56967(5) 0.02109(10) 0.0369(3) Uani 1 1 d . A .
H14 H 0.1943 0.5832 -0.0532 0.044 Uiso 1 1 calc R . .
C15 C 0.13966(17) 0.60965(5) 0.09368(10) 0.0349(2) Uani 1 1 d . . .
C16 C 0.08510(19) 0.67138(6) 0.06136(12) 0.0417(3) Uani 1 1 d . A .
C17 C 0.07058(16) 0.65333(5) 0.24249(11) 0.0368(3) Uani 1 1 d . . .
C18 C 0.0410(2) 0.66563(7) 0.35933(12) 0.0482(3) Uani 1 1 d . A .
H18A H -0.0875 0.6746 0.3641 0.072 Uiso 1 1 calc R . .
H18B H 0.1150 0.6997 0.3863 0.072 Uiso 1 1 calc R . .
H18C H 0.0757 0.6308 0.4051 0.072 Uiso 1 1 calc R . .
C19 C -0.01596(18) 0.75761(5) 0.17031(13) 0.0443(3) Uani 1 1 d . . .
H19A H -0.0861 0.7608 0.2356 0.053 Uiso 1 1 calc R A .
H19B H -0.0984 0.7679 0.1035 0.053 Uiso 1 1 calc R . .
C20 C 0.13726(17) 0.80181(5) 0.18273(12) 0.0392(3) Uani 1 1 d . A .
H20A H 0.2173 0.7954 0.1230 0.047 Uiso 1 1 calc R . .
H20B H 0.2102 0.7955 0.2549 0.047 Uiso 1 1 calc R . .
C21 C 0.06631(18) 0.86516(5) 0.17683(12) 0.0405(3) Uani 1 1 d . . .
H21A H -0.0189 0.8696 0.1088 0.049 Uiso 1 1 calc R A .
H21B H -0.0026 0.8724 0.2415 0.049 Uiso 1 1 calc R . .
C22 C 0.2134(2) 0.91166(6) 0.17561(14) 0.0540(4) Uani 1 1 d . A .
H22A H 0.2936 0.9011 0.1179 0.065 Uiso 1 1 calc R . .
H22B H 0.2878 0.9114 0.2483 0.065 Uiso 1 1 calc R . .
C23 C 0.1394(3) 0.97376(7) 0.15282(16) 0.0762(6) Uani 1 1 d . . .
H23A H 0.0669 0.9745 0.0805 0.114 Uiso 1 1 calc R A .
H23B H 0.2405 1.0017 0.1523 0.114 Uiso 1 1 calc R . .
H23C H 0.0631 0.9851 0.2110 0.114 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 C1 1.3601(15) . ?
O1 C2 1.3841(14) . ?
N1 C1 1.3027(15) . ?
N1 C3 1.3947(14) . ?
O2 C16 1.2181(16) . ?
N2 C17 1.3020(15) . ?
N2 C15 1.4013(16) . ?
N3 C16 1.3830(17) . ?
N3 C17 1.3875(17) . ?
N3 C19 1.4626(15) . ?
C1 C8 1.4540(16) . ?
C2 C7 1.3811(16) . ?
C2 C3 1.3848(16) . ?
C3 C4 1.3899(16) . ?
C4 C5 1.3837(18) . ?
C5 C6 1.397(2) . ?
C6 C7 1.3863(18) . ?
C8 C9 1.3911(17) . ?
C8 C13 1.3945(16) . ?
C9 C10 1.3841(17) . ?
C10 C11 1.3962(16) . ?
C11 C12 1.4023(17) . ?
C11 C14 1.4577(16) . ?
C12 C13 1.3793(16) . ?
C14 C15 1.3437(17) . ?
C15 C16 1.4911(17) . ?
C17 C18 1.4781(19) . ?
C19 C20 1.5068(18) . ?
C20 C21 1.5216(17) . ?
C21 C22 1.513(2) . ?
C22 C23 1.519(2) . ?

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 O1 C2 104.23(9) . . ?
C1 N1 C3 104.58(9) . . ?
C17 N2 C15 105.89(10) . . ?
C16 N3 C17 108.03(10) . . ?
C16 N3 C19 123.40(11) . . ?
C17 N3 C19 128.56(11) . . ?
N1 C1 O1 115.05(10) . . ?
N1 C1 C8 126.19(11) . . ?
O1 C1 C8 118.73(10) . . ?
C7 C2 O1 128.90(11) . . ?
C7 C2 C3 123.58(11) . . ?
O1 C2 C3 107.49(10) . . ?
C2 C3 C4 120.65(11) . . ?
C2 C3 N1 108.64(10) . . ?
C4 C3 N1 130.69(11) . . ?
C5 C4 C3 116.72(12) . . ?
C4 C5 C6 121.70(12) . . ?
C7 C6 C5 121.93(12) . . ?
C2 C7 C6 115.40(12) . . ?
C9 C8 C13 119.11(10) . . ?
C9 C8 C1 121.48(10) . . ?
C13 C8 C1 119.38(10) . . ?
C10 C9 C8 120.14(11) . . ?
C9 C10 C11 121.24(11) . . ?
C10 C11 C12 118.11(11) . . ?
C10 C11 C14 118.60(11) . . ?
C12 C11 C14 123.29(11) . . ?
C13 C12 C11 120.69(11) . . ?
C12 C13 C8 120.68(11) . . ?
C15 C14 C11 128.32(11) . . ?
C14 C15 N2 128.33(11) . . ?
C14 C15 C16 122.97(11) . . ?
N2 C15 C16 108.70(10) . . ?
O2 C16 N3 126.07(12) . . ?
O2 C16 C15 130.67(13) . . ?
N3 C16 C15 103.25(11) . . ?
N2 C17 N3 114.12(11) . . ?
N2 C17 C18 123.87(12) . . ?
N3 C17 C18 122.01(11) . . ?
N3 C19 C20 113.59(11) . . ?
C19 C20 C21 111.33(11) . . ?
C22 C21 C20 113.95(12) . . ?
C21 C22 C23 113.22(15) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        34.25
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1431496'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 N3 O2'
_chemical_formula_weight         471.63

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                   25.4404(9)
_cell_length_b                   7.3304(3)
_cell_length_c                   13.9803(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0030(10)
_cell_angle_gamma                90.00
_cell_volume                     2581.77(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6567
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.97

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         micro-focus
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31912
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.19
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4855
_reflns_number_gt                3435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0410P)²+0.4216P] where P=(Fo²+2Fc²)/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         4855
_refine_ls_number_parameters     319
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.032
_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
O1 O 0.14119(4) 0.65425(15) 0.71607(7) 0.0382(4) Uani 0.846(13) 1 d PU A 1
N1 N 0.18590(4) 0.65262(16) 0.86650(9) 0.0354(4) Uani 0.846(13) 1 d PU A 1
O1' O 0.18590(4) 0.65262(16) 0.86650(9) 0.0354(4) Uani 0.154(13) 1 d PU A 2
N1' N 0.14119(4) 0.65425(15) 0.71607(7) 0.0382(4) Uani 0.154(13) 1 d PU A 2
O2 O 0.46733(4) 0.79146(16) 0.48391(7) 0.0436(3) Uani 1 1 d . . .
N2 N 0.45057(4) 0.74119(17) 0.72940(8) 0.0340(3) Uani 1 1 d . A .
N3 N 0.51605(4) 0.78253(17) 0.63740(8) 0.0308(3) Uani 1 1 d . A .
C1 C 0.18889(5) 0.6591(2) 0.77464(12) 0.0349(4) Uani 1 1 d . . .
C2 C 0.10415(5) 0.6446(2) 0.77946(11) 0.0349(4) Uani 1 1 d . . .
C3 C 0.13147(5) 0.64372(19) 0.87226(11) 0.0328(3) Uani 1 1 d . A .
C4 C 0.10417(6) 0.6364(2) 0.95135(12) 0.0399(4) Uani 1 1 d . . .
H4 H 0.1222 0.6344 1.0156 0.048 Uiso 1 1 calc R A .
C5 C 0.04948(6) 0.6321(2) 0.93221(12) 0.0446(4) Uani 1 1 d . A .
H5 H 0.0295 0.6289 0.9847 0.053 Uiso 1 1 calc R . .
C6 C 0.02281(6) 0.6323(2) 0.83853(13) 0.0489(4) Uani 1 1 d . . .
H6 H -0.0149 0.6282 0.8287 0.059 Uiso 1 1 calc R A .
C7 C 0.04974(6) 0.6383(2) 0.75930(13) 0.0465(4) Uani 1 1 d . A .
H7 H 0.0318 0.6381 0.6950 0.056 Uiso 1 1 calc R . .
C8 C 0.23679(5) 0.67376(19) 0.72900(10) 0.0307(3) Uani 1 1 d . A .
C9 C 0.23402(5) 0.6858(2) 0.62917(10) 0.0336(4) Uani 1 1 d . . .
H9 H 0.2006 0.6801 0.5895 0.040 Uiso 1 1 calc R A .
C10 C 0.27969(5) 0.7061(2) 0.58779(10) 0.0327(3) Uani 1 1 d . A .
H10 H 0.2772 0.7144 0.5195 0.039 Uiso 1 1 calc R . .
C11 C 0.32969(5) 0.71464(19) 0.64385(10) 0.0285(3) Uani 1 1 d . . .
C12 C 0.33220(5) 0.70082(19) 0.74442(10) 0.0305(3) Uani 1 1 d . A .
H12 H 0.3656 0.7057 0.7842 0.037 Uiso 1 1 calc R . .
C13 C 0.28640(5) 0.6802(2) 0.78601(10) 0.0318(3) Uani 1 1 d . . .
H13 H 0.2887 0.6702 0.8542 0.038 Uiso 1 1 calc R A .
C14 C 0.37600(5) 0.73883(19) 0.59504(10) 0.0308(3) Uani 1 1 d . A .
H14 H 0.3688 0.7480 0.5267 0.037 Uiso 1 1 calc R . .
C15 C 0.42762(5) 0.7502(2) 0.63253(9) 0.0298(3) Uani 1 1 d . . .
C16 C 0.47030(5) 0.7767(2) 0.57115(10) 0.0312(3) Uani 1 1 d . A .
C17 C 0.50137(5) 0.7603(2) 0.72868(10) 0.0317(3) Uani 1 1 d . . .
C18 C 0.54172(6) 0.7591(2) 0.81599(10) 0.0418(4) Uani 1 1 d . A .
H18A H 0.5240 0.7528 0.8738 0.063 Uiso 1 1 calc R . .
H18B H 0.5630 0.8709 0.8178 0.063 Uiso 1 1 calc R . .
H18C H 0.5649 0.6529 0.8141 0.063 Uiso 1 1 calc R . .
C19 C 0.56929(5) 0.8127(2) 0.61283(11) 0.0338(4) Uani 1 1 d . . .
H19A H 0.5888 0.8948 0.6616 0.041 Uiso 1 1 calc R A .
H19B H 0.5663 0.8751 0.5495 0.041 Uiso 1 1 calc R . .
C20 C 0.60084(6) 0.6392(2) 0.60800(11) 0.0378(4) Uani 1 1 d . A .
H20A H 0.5829 0.5609 0.5557 0.045 Uiso 1 1 calc R . .
H20B H 0.6017 0.5720 0.6697 0.045 Uiso 1 1 calc R . .
C21 C 0.65763(6) 0.6761(2) 0.58947(10) 0.0386(4) Uani 1 1 d . . .
H21A H 0.6736 0.7677 0.6369 0.046 Uiso 1 1 calc R A .
H21B H 0.6784 0.5621 0.6014 0.046 Uiso 1 1 calc R . .
C22 C 0.66323(5) 0.7438(2) 0.48885(10) 0.0333(3) Uani 1 1 d . A .
H22A H 0.6438 0.8605 0.4774 0.040 Uiso 1 1 calc R . .
H22B H 0.6464 0.6545 0.4410 0.040 Uiso 1 1 calc R . .
C23 C 0.72064(5) 0.7728(2) 0.47243(10) 0.0341(4) Uani 1 1 d . . .
H23A H 0.7348 0.8816 0.5092 0.041 Uiso 1 1 calc R A .
H23B H 0.7419 0.6663 0.4984 0.041 Uiso 1 1 calc R . .
C24 C 0.72754(5) 0.7983(2) 0.36717(10) 0.0326(3) Uani 1 1 d . A .
H24A H 0.7080 0.9090 0.3422 0.039 Uiso 1 1 calc R . .
H24B H 0.7115 0.6927 0.3296 0.039 Uiso 1 1 calc R . .
C25 C 0.78534(5) 0.8165(2) 0.35088(10) 0.0339(4) Uani 1 1 d . . .
H25A H 0.8008 0.9257 0.3859 0.041 Uiso 1 1 calc R A .
H25B H 0.8052 0.7087 0.3791 0.041 Uiso 1 1 calc R . .
C26 C 0.79305(5) 0.8328(2) 0.24531(10) 0.0331(3) Uani 1 1 d . A .
H26A H 0.7771 0.7247 0.2101 0.040 Uiso 1 1 calc R . .
H26B H 0.7737 0.9418 0.2175 0.040 Uiso 1 1 calc R . .
C27 C 0.85070(5) 0.8477(2) 0.22875(10) 0.0342(4) Uani 1 1 d . . .
H27A H 0.8704 0.7409 0.2584 0.041 Uiso 1 1 calc R A .
H27B H 0.8664 0.9584 0.2618 0.041 Uiso 1 1 calc R . .
C28 C 0.85786(5) 0.8573(2) 0.12253(10) 0.0327(3) Uani 1 1 d . A .
H28A H 0.8415 0.7478 0.0893 0.039 Uiso 1 1 calc R . .
H28B H 0.8386 0.9654 0.0932 0.039 Uiso 1 1 calc R . .
C29 C 0.91548(5) 0.8690(2) 0.10501(10) 0.0359(4) Uani 1 1 d . . .
H29A H 0.9317 0.9801 0.1368 0.043 Uiso 1 1 calc R A .
H29B H 0.9350 0.7623 0.1353 0.043 Uiso 1 1 calc R . .
C30 C 0.92189(6) 0.8743(2) -0.00122(11) 0.0453(4) Uani 1 1 d . A .
H30A H 0.9092 0.7594 -0.0320 0.068 Uiso 1 1 calc R . .
H30B H 0.9594 0.8911 -0.0077 0.068 Uiso 1 1 calc R . .
H30C H 0.9012 0.9759 -0.0326 0.068 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 C1 1.3666(17) . ?
O1 C2 1.3823(17) . ?
N1 C1 1.2979(18) . ?
N1 C3 1.3997(17) . ?
O2 C16 1.2161(16) . ?
N2 C17 1.3014(17) . ?
N2 C15 1.3997(17) . ?
N3 C16 1.3835(18) . ?
N3 C17 1.3882(17) . ?
N3 C19 1.4598(17) . ?
C1 C8 1.456(2) . ?
C2 C7 1.374(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.380(2) . ?
C5 C6 1.389(2) . ?
C6 C7 1.382(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.3965(19) . ?
C9 C10 1.376(2) . ?
C10 C11 1.3996(19) . ?
C11 C12 1.4022(19) . ?
C11 C14 1.4522(19) . ?
C12 C13 1.3811(19) . ?
C14 C15 1.3471(19) . ?
C15 C16 1.4875(19) . ?
C17 C18 1.482(2) . ?
C19 C20 1.511(2) . ?
C20 C21 1.5269(19) . ?
C21 C22 1.517(2) . ?
C22 C23 1.5247(19) . ?
C23 C24 1.518(2) . ?
C24 C25 1.5250(18) . ?
C25 C26 1.5203(19) . ?
C26 C27 1.5203(18) . ?
C27 C28 1.5226(19) . ?
C28 C29 1.5217(18) . ?
C29 C30 1.517(2) . ?

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 O1 C2 104.17(11) . . ?
C1 N1 C3 104.67(12) . . ?
C17 N2 C15 105.55(11) . . ?
C16 N3 C17 107.63(11) . . ?
C16 N3 C19 124.65(11) . . ?
C17 N3 C19 127.69(11) . . ?
N1 C1 O1 114.99(12) . . ?
N1 C1 C8 127.16(13) . . ?
O1 C1 C8 117.83(13) . . ?
C7 C2 O1 128.84(14) . . ?
C7 C2 C3 123.51(14) . . ?
O1 C2 C3 107.64(12) . . ?
C2 C3 C4 120.39(13) . . ?
C2 C3 N1 108.52(12) . . ?
C4 C3 N1 131.09(14) . . ?
C5 C4 C3 116.73(15) . . ?
C4 C5 C6 122.00(15) . . ?
C7 C6 C5 121.62(15) . . ?
C2 C7 C6 115.75(15) . . ?
C9 C8 C13 119.10(13) . . ?
C9 C8 C1 121.06(13) . . ?
C13 C8 C1 119.83(13) . . ?
C10 C9 C8 120.07(13) . . ?
C9 C10 C11 121.61(13) . . ?
C10 C11 C12 117.99(12) . . ?
C10 C11 C14 118.42(12) . . ?
C12 C11 C14 123.59(12) . . ?
C13 C12 C11 120.45(13) . . ?
C12 C13 C8 120.78(13) . . ?
C15 C14 C11 129.46(13) . . ?
C14 C15 N2 128.76(12) . . ?
C14 C15 C16 122.28(12) . . ?
N2 C15 C16 108.96(11) . . ?
O2 C16 N3 126.71(13) . . ?
O2 C16 C15 129.92(13) . . ?
N3 C16 C15 103.37(11) . . ?
N2 C17 N3 114.48(12) . . ?
N2 C17 C18 124.61(12) . . ?
N3 C17 C18 120.91(12) . . ?
N3 C19 C20 113.51(12) . . ?
C19 C20 C21 112.31(13) . . ?
C22 C21 C20 115.37(12) . . ?
C21 C22 C23 113.63(12) . . ?
C24 C23 C22 113.93(11) . . ?
C23 C24 C25 113.56(11) . . ?
C26 C25 C24 114.16(12) . . ?
C27 C26 C25 114.27(12) . . ?
C26 C27 C28 113.63(12) . . ?
C29 C28 C27 114.10(11) . . ?
C30 C29 C28 113.36(12) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.034

#===END
