# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_CSY
_database_code_depnum_ccdc_archive 'CCDC 1575888'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 N4 O4'
_chemical_formula_weight         496.55

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                   8.358(2)
_cell_length_b                   9.923(2)
_cell_length_c                   17.348(4)
_cell_angle_alpha                105.023(3)
_cell_angle_beta                 93.779(3)
_cell_angle_gamma                109.005(3)
_cell_volume                     1296.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3191
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.66

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.985
_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_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9278
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             4517
_reflns_number_gt                3231
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0611P)²+0.5660P] 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         4517
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.003
_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
C11 C 0.2345(2) 0.1241(2) 0.60427(12) 0.0445(5) Uani 1 1 d . . . . .
H11 H 0.2120 0.1640 0.6553 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1557(2) -0.0301(2) 0.56720(12) 0.0405(4) Uani 1 1 d . . . . .
C6 C 0.3126(2) 0.0146(2) 0.45473(12) 0.0424(5) Uani 1 1 d . . . . .
C12 C 0.3428(2) 0.2196(2) 0.56981(12) 0.0434(5) Uani 1 1 d . . . . .
C3 C 0.1996(2) -0.0865(2) 0.48890(12) 0.0417(5) Uani 1 1 d . . . . .
C14 C 0.4201(3) 0.3794(2) 0.61427(13) 0.0487(5) Uani 1 1 d . . . . .
H14 H 0.5355 0.4295 0.6143 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1389(3) -0.2390(2) 0.44490(14) 0.0534(5) Uani 1 1 d . . . . .
H2 H 0.0666 -0.3077 0.4665 0.064 Uiso 1 1 calc R U . . .
C9 C 0.0454(3) -0.1158(2) 0.60922(13) 0.0462(5) Uani 1 1 d . . . . .
C16 C 0.3942(3) 0.6083(2) 0.70625(13) 0.0468(5) Uani 1 1 d . . . . .
C15 C 0.3311(3) 0.4542(2) 0.65412(13) 0.0504(5) Uani 1 1 d . . . . .
H15 H 0.2140 0.4024 0.6482 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3562(3) -0.0402(3) 0.37903(13) 0.0553(6) Uani 1 1 d . . . . .
H5 H 0.4299 0.0258 0.3564 0.066 Uiso 1 1 calc R U . . .
C8 C 0.0261(3) -0.0444(2) 0.68831(15) 0.0542(6) Uani 1 1 d . . . . .
C7 C -0.0533(3) -0.2706(2) 0.58333(14) 0.0558(6) Uani 1 1 d . . . . .
C17 C 0.2818(3) 0.6839(2) 0.72600(15) 0.0592(6) Uani 1 1 d . . . . .
H17 H 0.1655 0.6344 0.7056 0.071 Uiso 1 1 calc R U . . .
C1 C 0.1831(3) -0.2890(3) 0.37146(15) 0.0632(6) Uani 1 1 d . . . . .
H1 H 0.1402 -0.3904 0.3436 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2914(3) -0.1891(3) 0.33839(14) 0.0626(6) Uani 1 1 d . . . . .
H4 H 0.3204 -0.2237 0.2881 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4881(3) 0.2703(3) 0.45608(15) 0.0639(6) Uani 1 1 d . . . . .
H13A H 0.5930 0.2519 0.4496 0.096 Uiso 1 1 calc R U . . .
H13B H 0.5138 0.3712 0.4889 0.096 Uiso 1 1 calc R U . . .
H13C H 0.4268 0.2552 0.4040 0.096 Uiso 1 1 calc R U . . .
C21 C 0.5083(3) 0.9070(2) 0.80847(13) 0.0512(5) Uani 1 1 d . . . . .
C19 C 0.5664(3) 0.6873(2) 0.73955(12) 0.0487(5) Uani 1 1 d . . . . .
H19 H 0.6458 0.6407 0.7276 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6228(3) 0.8314(2) 0.78945(13) 0.0514(5) Uani 1 1 d . . . . .
H20 H 0.7387 0.8798 0.8110 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3363(3) 0.8292(2) 0.77466(15) 0.0614(6) Uani 1 1 d . . . . .
H18 H 0.2569 0.8763 0.7852 0.074 Uiso 1 1 calc R U . . .
C23 C 0.4159(3) 1.2284(3) 0.85521(15) 0.0636(6) Uani 1 1 d . . . . .
C22 C 0.4493(3) 1.1205(3) 0.89499(15) 0.0646(6) Uani 1 1 d . . . . .
H22A H 0.4975 1.1726 0.9515 0.078 Uiso 1 1 calc R U . . .
H22B H 0.3412 1.0426 0.8927 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3374(7) 1.5413(4) 0.9136(3) 0.1501(19) Uani 1 1 d . . . . .
H25A H 0.3047 1.5429 0.9657 0.225 Uiso 1 1 calc R U . . .
H25B H 0.2950 1.6053 0.8919 0.225 Uiso 1 1 calc R U . . .
H25C H 0.4602 1.5758 0.9188 0.225 Uiso 1 1 calc R U . . .
C24 C 0.2692(6) 1.3984(4) 0.8624(2) 0.1143(12) Uani 1 1 d . . . . .
H24A H 0.3066 1.3958 0.8105 0.137 Uiso 1 1 calc R U . . .
H24B H 0.1450 1.3661 0.8538 0.137 Uiso 1 1 calc R U . . .
C26 C 0.7443(3) 1.1434(2) 0.88107(15) 0.0627(6) Uani 1 1 d . . . . .
H26A H 0.7576 1.2461 0.8855 0.075 Uiso 1 1 calc R U . . .
H26B H 0.8054 1.1107 0.8387 0.075 Uiso 1 1 calc R U . . .
C27 C 0.8254(4) 1.1379(3) 0.96000(16) 0.0680(7) Uani 1 1 d . . . . .
C28 C 1.0730(6) 1.2563(5) 1.0618(3) 0.1338(15) Uani 1 1 d . . . . .
H28A H 1.0052 1.1829 1.0856 0.161 Uiso 1 1 calc R U . . .
H28B H 1.1739 1.2330 1.0489 0.161 Uiso 1 1 calc R U . . .
C29 C 1.1220(9) 1.3968(7) 1.1163(3) 0.216(3) Uani 1 1 d . . . . .
H29A H 1.1455 1.4701 1.0876 0.324 Uiso 1 1 calc R U . . .
H29B H 1.2234 1.4146 1.1526 0.324 Uiso 1 1 calc R U . . .
H29C H 1.0313 1.4036 1.1465 0.324 Uiso 1 1 calc R U . . .
N1 N 0.3815(2) 0.16644(17) 0.49576(10) 0.0445(4) Uani 1 1 d . . . . .
N2 N -0.1387(3) -0.3939(2) 0.56790(15) 0.0856(7) Uani 1 1 d . . . . .
N3 N 0.0126(3) 0.0125(3) 0.75318(15) 0.0789(7) Uani 1 1 d . . . . .
N4 N 0.5649(3) 1.0528(2) 0.85774(13) 0.0665(6) Uani 1 1 d . . . . .
O1 O 0.7664(3) 1.0459(3) 0.99209(15) 0.1217(9) Uani 1 1 d . . . . .
O2 O 0.4644(3) 1.2498(3) 0.79543(13) 0.1077(8) Uani 1 1 d . . . . .
O3 O 0.9721(3) 1.2495(2) 0.98786(13) 0.1019(7) Uani 1 1 d . . . . .
O4 O 0.3232(3) 1.2974(2) 0.89629(11) 0.0884(6) Uani 1 1 d . . . . .


_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
C11 C12 1.372(3) . ?
C11 C10 1.402(3) . ?
C11 H11 0.9300 . ?
C10 C9 1.416(3) . ?
C10 C3 1.449(3) . ?
C6 N1 1.390(2) . ?
C6 C5 1.405(3) . ?
C6 C3 1.420(3) . ?
C12 N1 1.359(3) . ?
C12 C14 1.470(3) . ?
C3 C2 1.407(3) . ?
C14 C15 1.321(3) . ?
C14 H14 0.9300 . ?
C2 C1 1.363(3) . ?
C2 H2 0.9300 . ?
C9 C7 1.418(3) . ?
C9 C8 1.418(3) . ?
C16 C17 1.390(3) . ?
C16 C19 1.394(3) . ?
C16 C15 1.459(3) . ?
C15 H15 0.9300 . ?
C5 C4 1.365(3) . ?
C5 H5 0.9300 . ?
C8 N3 1.152(3) . ?
C7 N2 1.146(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9300 . ?
C1 C4 1.382(3) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C13 N1 1.477(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 N4 1.381(3) . ?
C21 C18 1.392(3) . ?
C21 C20 1.403(3) . ?
C19 C20 1.372(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C23 O2 1.183(3) . ?
C23 O4 1.320(3) . ?
C23 C22 1.501(3) . ?
C22 N4 1.443(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 C24 1.370(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 O4 1.455(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 N4 1.440(3) . ?
C26 C27 1.509(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O1 1.180(3) . ?
C27 O3 1.313(3) . ?
C28 C29 1.378(6) . ?
C28 O3 1.461(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C12 C11 C10 123.95(19) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C11 C10 C9 118.22(18) . . ?
C11 C10 C3 115.55(17) . . ?
C9 C10 C3 126.22(17) . . ?
N1 C6 C5 119.95(18) . . ?
N1 C6 C3 120.67(18) . . ?
C5 C6 C3 119.38(18) . . ?
N1 C12 C11 120.27(18) . . ?
N1 C12 C14 120.12(17) . . ?
C11 C12 C14 119.59(18) . . ?
C2 C3 C6 117.42(18) . . ?
C2 C3 C10 123.21(18) . . ?
C6 C3 C10 119.35(17) . . ?
C15 C14 C12 122.17(19) . . ?
C15 C14 H14 118.9 . . ?
C12 C14 H14 118.9 . . ?
C1 C2 C3 121.9(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C10 C9 C7 128.68(19) . . ?
C10 C9 C8 118.99(18) . . ?
C7 C9 C8 112.33(18) . . ?
C17 C16 C19 116.28(19) . . ?
C17 C16 C15 120.64(19) . . ?
C19 C16 C15 123.08(19) . . ?
C14 C15 C16 127.9(2) . . ?
C14 C15 H15 116.1 . . ?
C16 C15 H15 116.1 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N3 C8 C9 178.6(3) . . ?
N2 C7 C9 174.6(3) . . ?
C18 C17 C16 122.4(2) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C2 C1 C4 120.1(2) . . ?
C2 C1 H1 120.0 . . ?
C4 C1 H1 120.0 . . ?
C5 C4 C1 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C1 C4 H4 119.8 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C21 C18 121.7(2) . . ?
N4 C21 C20 121.2(2) . . ?
C18 C21 C20 117.06(19) . . ?
C20 C19 C16 122.2(2) . . ?
C20 C19 H19 118.9 . . ?
C16 C19 H19 118.9 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C17 C18 C21 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C21 C18 H18 119.5 . . ?
O2 C23 O4 124.0(3) . . ?
O2 C23 C22 125.6(2) . . ?
O4 C23 C22 110.5(2) . . ?
N4 C22 C23 113.1(2) . . ?
N4 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N4 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C24 O4 110.5(3) . . ?
C25 C24 H24A 109.5 . . ?
O4 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N4 C26 C27 114.0(2) . . ?
N4 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
N4 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
O1 C27 O3 124.6(3) . . ?
O1 C27 C26 125.0(3) . . ?
O3 C27 C26 110.4(2) . . ?
C29 C28 O3 110.1(4) . . ?
C29 C28 H28A 109.6 . . ?
O3 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
O3 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 N1 C6 120.18(16) . . ?
C12 N1 C13 120.30(17) . . ?
C6 N1 C13 119.41(17) . . ?
C21 N4 C22 122.2(2) . . ?
C21 N4 C26 122.32(19) . . ?
C22 N4 C26 115.25(19) . . ?
C27 O3 C28 117.6(3) . . ?
C23 O4 C24 117.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C11 C10 C9 -179.50(19) . . . . ?
C12 C11 C10 C3 1.8(3) . . . . ?
C10 C11 C12 N1 -0.9(3) . . . . ?
C10 C11 C12 C14 -179.41(19) . . . . ?
N1 C6 C3 C2 -178.20(18) . . . . ?
C5 C6 C3 C2 1.1(3) . . . . ?
N1 C6 C3 C10 0.2(3) . . . . ?
C5 C6 C3 C10 179.57(18) . . . . ?
C11 C10 C3 C2 176.89(19) . . . . ?
C9 C10 C3 C2 -1.7(3) . . . . ?
C11 C10 C3 C6 -1.5(3) . . . . ?
C9 C10 C3 C6 179.97(19) . . . . ?
N1 C12 C14 C15 138.4(2) . . . . ?
C11 C12 C14 C15 -43.1(3) . . . . ?
C6 C3 C2 C1 -1.3(3) . . . . ?
C10 C3 C2 C1 -179.7(2) . . . . ?
C11 C10 C9 C7 177.2(2) . . . . ?
C3 C10 C9 C7 -4.3(3) . . . . ?
C11 C10 C9 C8 -3.2(3) . . . . ?
C3 C10 C9 C8 175.33(19) . . . . ?
C12 C14 C15 C16 174.08(19) . . . . ?
C17 C16 C15 C14 162.2(2) . . . . ?
C19 C16 C15 C14 -18.5(3) . . . . ?
N1 C6 C5 C4 179.2(2) . . . . ?
C3 C6 C5 C4 -0.2(3) . . . . ?
C19 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C18 -179.8(2) . . . . ?
C3 C2 C1 C4 0.5(4) . . . . ?
C6 C5 C4 C1 -0.7(4) . . . . ?
C2 C1 C4 C5 0.5(4) . . . . ?
C17 C16 C19 C20 0.3(3) . . . . ?
C15 C16 C19 C20 -179.0(2) . . . . ?
C16 C19 C20 C21 -0.8(3) . . . . ?
N4 C21 C20 C19 -179.1(2) . . . . ?
C18 C21 C20 C19 0.1(3) . . . . ?
C16 C17 C18 C21 -1.7(4) . . . . ?
N4 C21 C18 C17 -179.7(2) . . . . ?
C20 C21 C18 C17 1.1(3) . . . . ?
O2 C23 C22 N4 6.2(4) . . . . ?
O4 C23 C22 N4 -174.0(2) . . . . ?
N4 C26 C27 O1 16.9(4) . . . . ?
N4 C26 C27 O3 -163.6(2) . . . . ?
C11 C12 N1 C6 -0.5(3) . . . . ?
C14 C12 N1 C6 178.02(18) . . . . ?
C11 C12 N1 C13 175.7(2) . . . . ?
C14 C12 N1 C13 -5.8(3) . . . . ?
C5 C6 N1 C12 -178.54(18) . . . . ?
C3 C6 N1 C12 0.8(3) . . . . ?
C5 C6 N1 C13 5.3(3) . . . . ?
C3 C6 N1 C13 -175.41(18) . . . . ?
C18 C21 N4 C22 17.1(3) . . . . ?
C20 C21 N4 C22 -163.8(2) . . . . ?
C18 C21 N4 C26 -168.4(2) . . . . ?
C20 C21 N4 C26 10.7(3) . . . . ?
C23 C22 N4 C21 -105.0(3) . . . . ?
C23 C22 N4 C26 80.1(3) . . . . ?
C27 C26 N4 C21 -92.4(3) . . . . ?
C27 C26 N4 C22 82.5(3) . . . . ?
O1 C27 O3 C28 3.0(5) . . . . ?
C26 C27 O3 C28 -176.5(3) . . . . ?
C29 C28 O3 C27 -130.4(5) . . . . ?
O2 C23 O4 C24 4.1(4) . . . . ?
C22 C23 O4 C24 -175.8(3) . . . . ?
C25 C24 O4 C23 -117.7(4) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.035

_shelxl_version_number           2014-3



