# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1581431'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        5,6PXZ-PIDO
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H32 N2 O4'
_chemical_formula_sum            'C47 H32 N2 O4'
_chemical_formula_weight         688.74

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                   9.6700(7)
_cell_length_b                   12.5052(9)
_cell_length_c                   15.7393(12)
_cell_angle_alpha                108.823(2)
_cell_angle_beta                 98.602(2)
_cell_angle_gamma                90.549(2)
_cell_volume                     1777.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1690
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      22.26

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11711
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         25.151
_diffrn_reflns_theta_full        25.151
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6341
_reflns_number_gt                3663
_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-2014/7 (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)+(0.0858P)²+0.0092P] 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         6341
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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
C1 C 0.1240(2) 0.2571(2) 0.29023(16) 0.0489(6) Uani 1 1 d . . . . .
C2 C 0.0673(2) 0.2476(2) 0.20154(16) 0.0519(6) Uani 1 1 d . . . . .
C3 C 0.0201(3) 0.1451(2) 0.13816(18) 0.0672(8) Uani 1 1 d . . . . .
H3 H -0.0180 0.1408 0.0792 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0289(3) 0.0487(2) 0.1617(2) 0.0785(9) Uani 1 1 d . . . . .
H4 H -0.0035 -0.0211 0.1190 0.094 Uiso 1 1 calc R U . . .
C5 C 0.0859(3) 0.0560(2) 0.2487(2) 0.0826(10) Uani 1 1 d . . . . .
H5 H 0.0927 -0.0092 0.2649 0.099 Uiso 1 1 calc R U . . .
C6 C 0.1331(3) 0.1595(2) 0.31218(19) 0.0660(8) Uani 1 1 d . . . . .
H6 H 0.1717 0.1632 0.3709 0.079 Uiso 1 1 calc R U . . .
C7 C 0.0753(3) 0.4470(2) 0.23991(17) 0.0539(6) Uani 1 1 d . . . . .
C8 C 0.0339(3) 0.5377(2) 0.21411(19) 0.0685(8) Uani 1 1 d . . . . .
H8 H -0.0082 0.5266 0.1546 0.082 Uiso 1 1 calc R U . . .
C9 C 0.0546(3) 0.6457(2) 0.2764(2) 0.0725(8) Uani 1 1 d . . . . .
H9 H 0.0269 0.7076 0.2590 0.087 Uiso 1 1 calc R U . . .
C10 C 0.1165(3) 0.6608(2) 0.3640(2) 0.0640(7) Uani 1 1 d . . . . .
H10 H 0.1325 0.7335 0.4058 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1551(2) 0.5691(2) 0.39063(17) 0.0530(6) Uani 1 1 d . . . . .
H11 H 0.1954 0.5805 0.4506 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1347(2) 0.46041(19) 0.32926(16) 0.0470(6) Uani 1 1 d . . . . .
C13 C 0.2396(2) 0.37494(19) 0.44228(16) 0.0495(6) Uani 1 1 d . . . . .
C14 C 0.1623(3) 0.3833(2) 0.51027(18) 0.0628(7) Uani 1 1 d . . . . .
H14 H 0.0650 0.3803 0.4977 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2284(2) 0.3961(2) 0.59722(16) 0.0589(7) Uani 1 1 d . . . . .
H15 H 0.1750 0.4019 0.6428 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3724(2) 0.40043(17) 0.61741(15) 0.0408(5) Uani 1 1 d . . . . .
C17 C 0.4469(2) 0.3883(2) 0.54799(16) 0.0571(7) Uani 1 1 d . . . . .
H17 H 0.5441 0.3888 0.5599 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3820(3) 0.3752(2) 0.46080(17) 0.0600(7) Uani 1 1 d . . . . .
H18 H 0.4352 0.3666 0.4147 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4485(2) 0.41246(18) 0.71015(14) 0.0406(5) Uani 1 1 d . . . . .
C20 C 0.4963(2) 0.31572(18) 0.72592(15) 0.0488(6) Uani 1 1 d . . . . .
H20 H 0.4750 0.2456 0.6809 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5757(2) 0.32297(19) 0.80866(16) 0.0474(6) Uani 1 1 d . . . . .
C22 C 0.6059(2) 0.42673(18) 0.87600(15) 0.0459(6) Uani 1 1 d . . . . .
C23 C 0.5599(2) 0.52439(19) 0.86166(15) 0.0487(6) Uani 1 1 d . . . . .
H23 H 0.5810 0.5938 0.9076 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4819(2) 0.51931(18) 0.77860(15) 0.0411(5) Uani 1 1 d . . . . .
C25 C 0.6423(3) 0.2333(2) 0.83899(18) 0.0603(7) Uani 1 1 d . . . . .
C26 C 0.7224(2) 0.2871(2) 0.93469(17) 0.0534(6) Uani 1 1 d . . . . .
C27 C 0.6943(3) 0.4117(2) 0.95622(18) 0.0593(7) Uani 1 1 d . . . . .
C28 C 0.8794(3) 0.2724(2) 0.9364(2) 0.0764(9) Uani 1 1 d . . . . .
H28A H 0.9125 0.3058 0.8956 0.115 Uiso 1 1 calc R U . . .
H28B H 0.8960 0.1933 0.9178 0.115 Uiso 1 1 calc R U . . .
H28C H 0.9284 0.3090 0.9970 0.115 Uiso 1 1 calc R U . . .
C29 C 0.6687(3) 0.2377(3) 1.0008(2) 0.0872(10) Uani 1 1 d . . . . .
H29A H 0.7150 0.2775 1.0614 0.131 Uiso 1 1 calc R U . . .
H29B H 0.6876 0.1590 0.9851 0.131 Uiso 1 1 calc R U . . .
H29C H 0.5695 0.2452 0.9976 0.131 Uiso 1 1 calc R U . . .
C30 C 0.4428(2) 0.62808(17) 0.76463(14) 0.0416(5) Uani 1 1 d . . . . .
C31 C 0.5471(2) 0.71219(19) 0.77974(16) 0.0488(6) Uani 1 1 d . . . . .
H31 H 0.6398 0.6982 0.7964 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5169(3) 0.81604(19) 0.77066(17) 0.0533(6) Uani 1 1 d . . . . .
H32 H 0.5885 0.8710 0.7809 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3804(3) 0.83744(19) 0.74644(16) 0.0514(6) Uani 1 1 d . . . . .
C34 C 0.2748(3) 0.7560(2) 0.73135(18) 0.0597(7) Uani 1 1 d . . . . .
H34 H 0.1822 0.7706 0.7151 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3063(2) 0.65254(19) 0.74033(18) 0.0549(7) Uani 1 1 d . . . . .
H35 H 0.2341 0.5979 0.7298 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3276(3) 0.9631(2) 0.65543(19) 0.0582(7) Uani 1 1 d . . . . .
C37 C 0.3664(3) 0.8864(2) 0.5791(2) 0.0735(8) Uani 1 1 d . . . . .
H37 H 0.4066 0.8206 0.5831 0.088 Uiso 1 1 calc R U . . .
C38 C 0.3465(4) 0.9061(3) 0.4961(2) 0.0908(10) Uani 1 1 d . . . . .
H38 H 0.3739 0.8537 0.4454 0.109 Uiso 1 1 calc R U . . .
C39 C 0.2877(4) 1.0004(3) 0.4887(3) 0.1125(15) Uani 1 1 d . . . . .
H39 H 0.2736 1.0131 0.4331 0.135 Uiso 1 1 calc R U . . .
C40 C 0.2482(4) 1.0788(3) 0.5649(3) 0.1014(13) Uani 1 1 d . . . . .
H40 H 0.2078 1.1442 0.5602 0.122 Uiso 1 1 calc R U . . .
C41 C 0.2684(3) 1.0605(2) 0.6473(2) 0.0731(9) Uani 1 1 d . . . . .
C42 C 0.2591(3) 1.1289(2) 0.8046(2) 0.0669(8) Uani 1 1 d . . . . .
C43 C 0.3139(2) 1.0310(2) 0.81592(19) 0.0552(7) Uani 1 1 d . . . . .
C44 C 0.3350(3) 1.0225(2) 0.90187(19) 0.0660(7) Uani 1 1 d . . . . .
H44 H 0.3731 0.9584 0.9110 0.079 Uiso 1 1 calc R U . . .
C45 C 0.3003(3) 1.1081(3) 0.9745(2) 0.0806(9) Uani 1 1 d . . . . .
H45 H 0.3128 1.1003 1.0319 0.097 Uiso 1 1 calc R U . . .
C46 C 0.2473(3) 1.2051(3) 0.9628(3) 0.0878(11) Uani 1 1 d . . . . .
H46 H 0.2244 1.2630 1.0119 0.105 Uiso 1 1 calc R U . . .
C47 C 0.2288(3) 1.2148(2) 0.8771(3) 0.0846(10) Uani 1 1 d . . . . .
H47 H 0.1954 1.2807 0.8686 0.102 Uiso 1 1 calc R U . . .
N1 N 0.1725(2) 0.36370(16) 0.35196(13) 0.0583(6) Uani 1 1 d . . . . .
N2 N 0.3453(2) 0.94575(16) 0.73943(15) 0.0646(6) Uani 1 1 d . . . . .
O1 O 0.0587(2) 0.34196(15) 0.17351(12) 0.0795(6) Uani 1 1 d . . . . .
O2 O 0.2286(2) 1.14214(18) 0.72034(18) 0.0942(7) Uani 1 1 d . . . . .
O3 O 0.6363(2) 0.13392(16) 0.79541(15) 0.0997(8) Uani 1 1 d . . . . .
O4 O 0.7395(3) 0.48560(17) 1.02645(14) 0.1045(9) 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
C1 C6 1.372(3) . ?
C1 C2 1.388(3) . ?
C1 N1 1.399(3) . ?
C2 C3 1.370(3) . ?
C2 O1 1.386(3) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.367(3) . ?
C7 O1 1.380(3) . ?
C7 C12 1.393(3) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 N1 1.404(3) . ?
C13 C18 1.365(3) . ?
C13 C14 1.372(4) . ?
C13 N1 1.434(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(3) . ?
C16 C19 1.493(3) . ?
C17 C18 1.378(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.381(3) . ?
C19 C24 1.417(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C21 C25 1.472(3) . ?
C22 C23 1.378(3) . ?
C22 C27 1.481(3) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9300 . ?
C24 C30 1.490(3) . ?
C25 O3 1.207(3) . ?
C25 C26 1.519(3) . ?
C26 C29 1.517(4) . ?
C26 C27 1.521(3) . ?
C26 C28 1.529(3) . ?
C27 O4 1.206(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.384(3) . ?
C30 C31 1.388(3) . ?
C31 C32 1.381(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(3) . ?
C33 N2 1.434(3) . ?
C34 C35 1.378(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.385(3) . ?
C36 C37 1.379(4) . ?
C36 N2 1.394(3) . ?
C37 C38 1.392(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.345(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(4) . ?
C40 H40 0.9300 . ?
C41 O2 1.376(4) . ?
C42 C47 1.362(4) . ?
C42 O2 1.379(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.376(4) . ?
C43 N2 1.402(3) . ?
C44 C45 1.377(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(5) . ?
C46 H46 0.9300 . ?
C47 H47 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
C6 C1 C2 117.6(2) . . ?
C6 C1 N1 123.1(2) . . ?
C2 C1 N1 119.2(2) . . ?
C3 C2 O1 117.5(2) . . ?
C3 C2 C1 121.5(2) . . ?
O1 C2 C1 121.0(2) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 O1 117.3(2) . . ?
C8 C7 C12 121.3(2) . . ?
O1 C7 C12 121.3(2) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 117.8(2) . . ?
C11 C12 N1 123.5(2) . . ?
C7 C12 N1 118.6(2) . . ?
C18 C13 C14 119.3(2) . . ?
C18 C13 N1 119.7(2) . . ?
C14 C13 N1 120.9(2) . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C19 119.35(19) . . ?
C15 C16 C19 122.8(2) . . ?
C16 C17 C18 121.8(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 119.8(2) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C24 119.87(18) . . ?
C20 C19 C16 117.65(19) . . ?
C24 C19 C16 122.29(18) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 C25 110.28(19) . . ?
C20 C21 C25 129.6(2) . . ?
C23 C22 C21 120.82(19) . . ?
C23 C22 C27 129.7(2) . . ?
C21 C22 C27 109.43(19) . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.05(19) . . ?
C23 C24 C30 117.81(19) . . ?
C19 C24 C30 123.08(18) . . ?
O3 C25 C21 126.2(2) . . ?
O3 C25 C26 125.3(2) . . ?
C21 C25 C26 108.5(2) . . ?
C29 C26 C27 111.6(2) . . ?
C29 C26 C25 111.1(2) . . ?
C27 C26 C25 103.26(17) . . ?
C29 C26 C28 110.3(2) . . ?
C27 C26 C28 109.6(2) . . ?
C25 C26 C28 110.8(2) . . ?
O4 C27 C22 126.2(2) . . ?
O4 C27 C26 125.2(2) . . ?
C22 C27 C26 108.5(2) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C35 C30 C31 117.2(2) . . ?
C35 C30 C24 123.64(19) . . ?
C31 C30 C24 119.07(19) . . ?
C32 C31 C30 121.8(2) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 N2 120.7(2) . . ?
C34 C33 N2 119.1(2) . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C30 121.5(2) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
C41 C36 C37 118.1(3) . . ?
C41 C36 N2 119.3(3) . . ?
C37 C36 N2 122.5(2) . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 O2 117.6(3) . . ?
C40 C41 C36 120.4(3) . . ?
O2 C41 C36 121.9(3) . . ?
C47 C42 O2 117.0(3) . . ?
C47 C42 C43 120.8(3) . . ?
O2 C42 C43 122.1(3) . . ?
C44 C43 C42 118.3(3) . . ?
C44 C43 N2 123.1(2) . . ?
C42 C43 N2 118.6(2) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 118.9(3) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C42 C47 C46 120.7(3) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C1 N1 C12 118.80(18) . . ?
C1 N1 C13 120.37(18) . . ?
C12 N1 C13 120.05(19) . . ?
C36 N2 C43 119.6(2) . . ?
C36 N2 C33 120.6(2) . . ?
C43 N2 C33 119.5(2) . . ?
C7 O1 C2 117.64(19) . . ?
C41 O2 C42 117.9(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
C6 C1 C2 C3 0.9(4) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
C6 C1 C2 O1 -178.0(2) . . . . ?
N1 C1 C2 O1 0.2(4) . . . . ?
O1 C2 C3 C4 178.6(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
N1 C1 C6 C5 -179.0(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
O1 C7 C8 C9 -176.6(3) . . . . ?
C12 C7 C8 C9 2.0(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C10 C11 C12 N1 179.6(2) . . . . ?
C8 C7 C12 C11 -2.1(4) . . . . ?
O1 C7 C12 C11 176.4(2) . . . . ?
C8 C7 C12 N1 178.7(2) . . . . ?
O1 C7 C12 N1 -2.8(4) . . . . ?
C18 C13 C14 C15 2.4(4) . . . . ?
N1 C13 C14 C15 -178.8(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C14 C15 C16 C19 -179.0(2) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C19 C16 C17 C18 179.1(2) . . . . ?
C14 C13 C18 C17 -2.5(4) . . . . ?
N1 C13 C18 C17 178.7(2) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C17 C16 C19 C20 -77.4(3) . . . . ?
C15 C16 C19 C20 99.7(3) . . . . ?
C17 C16 C19 C24 97.6(3) . . . . ?
C15 C16 C19 C24 -85.2(3) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C16 C19 C20 C21 175.6(2) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C19 C20 C21 C25 -177.0(2) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C25 C21 C22 C23 177.1(2) . . . . ?
C20 C21 C22 C27 -178.7(2) . . . . ?
C25 C21 C22 C27 -0.5(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C27 C22 C23 C24 177.1(2) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C22 C23 C24 C30 -176.1(2) . . . . ?
C20 C19 C24 C23 -1.5(3) . . . . ?
C16 C19 C24 C23 -176.4(2) . . . . ?
C20 C19 C24 C30 175.7(2) . . . . ?
C16 C19 C24 C30 0.8(3) . . . . ?
C22 C21 C25 O3 -179.5(3) . . . . ?
C20 C21 C25 O3 -1.6(5) . . . . ?
C22 C21 C25 C26 -0.2(3) . . . . ?
C20 C21 C25 C26 177.7(3) . . . . ?
O3 C25 C26 C29 -60.1(4) . . . . ?
C21 C25 C26 C29 120.6(2) . . . . ?
O3 C25 C26 C27 -179.9(3) . . . . ?
C21 C25 C26 C27 0.8(3) . . . . ?
O3 C25 C26 C28 62.8(4) . . . . ?
C21 C25 C26 C28 -116.5(2) . . . . ?
C23 C22 C27 O4 2.3(5) . . . . ?
C21 C22 C27 O4 179.7(3) . . . . ?
C23 C22 C27 C26 -176.3(2) . . . . ?
C21 C22 C27 C26 1.1(3) . . . . ?
C29 C26 C27 O4 60.8(4) . . . . ?
C25 C26 C27 O4 -179.8(3) . . . . ?
C28 C26 C27 O4 -61.7(4) . . . . ?
C29 C26 C27 C22 -120.5(2) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
C28 C26 C27 C22 117.0(2) . . . . ?
C23 C24 C30 C35 -124.4(3) . . . . ?
C19 C24 C30 C35 58.4(3) . . . . ?
C23 C24 C30 C31 53.1(3) . . . . ?
C19 C24 C30 C31 -124.1(2) . . . . ?
C35 C30 C31 C32 -0.3(4) . . . . ?
C24 C30 C31 C32 -178.0(2) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C31 C32 C33 N2 177.9(2) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
N2 C33 C34 C35 -178.2(2) . . . . ?
C33 C34 C35 C30 0.2(4) . . . . ?
C31 C30 C35 C34 0.1(4) . . . . ?
C24 C30 C35 C34 177.6(2) . . . . ?
C41 C36 C37 C38 -0.1(4) . . . . ?
N2 C36 C37 C38 179.6(3) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C39 C40 C41 O2 179.2(3) . . . . ?
C39 C40 C41 C36 -0.4(5) . . . . ?
C37 C36 C41 C40 0.6(4) . . . . ?
N2 C36 C41 C40 -179.2(3) . . . . ?
C37 C36 C41 O2 -179.0(3) . . . . ?
N2 C36 C41 O2 1.3(4) . . . . ?
C47 C42 C43 C44 0.9(4) . . . . ?
O2 C42 C43 C44 -177.0(2) . . . . ?
C47 C42 C43 N2 -179.0(2) . . . . ?
O2 C42 C43 N2 3.2(4) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
N2 C43 C44 C45 -179.0(2) . . . . ?
C43 C44 C45 C46 -1.8(4) . . . . ?
C44 C45 C46 C47 0.4(4) . . . . ?
O2 C42 C47 C46 175.7(3) . . . . ?
C43 C42 C47 C46 -2.3(4) . . . . ?
C45 C46 C47 C42 1.6(4) . . . . ?
C6 C1 N1 C12 -167.8(2) . . . . ?
C2 C1 N1 C12 14.1(3) . . . . ?
C6 C1 N1 C13 2.1(4) . . . . ?
C2 C1 N1 C13 -176.0(2) . . . . ?
C11 C12 N1 C1 168.1(2) . . . . ?
C7 C12 N1 C1 -12.8(3) . . . . ?
C11 C12 N1 C13 -1.8(4) . . . . ?
C7 C12 N1 C13 177.3(2) . . . . ?
C18 C13 N1 C1 93.6(3) . . . . ?
C14 C13 N1 C1 -85.1(3) . . . . ?
C18 C13 N1 C12 -96.6(3) . . . . ?
C14 C13 N1 C12 84.6(3) . . . . ?
C41 C36 N2 C43 -5.3(4) . . . . ?
C37 C36 N2 C43 175.0(2) . . . . ?
C41 C36 N2 C33 167.8(2) . . . . ?
C37 C36 N2 C33 -11.9(4) . . . . ?
C44 C43 N2 C36 -176.7(2) . . . . ?
C42 C43 N2 C36 3.1(4) . . . . ?
C44 C43 N2 C33 10.1(4) . . . . ?
C42 C43 N2 C33 -170.1(2) . . . . ?
C32 C33 N2 C36 96.7(3) . . . . ?
C34 C33 N2 C36 -85.4(3) . . . . ?
C32 C33 N2 C43 -90.2(3) . . . . ?
C34 C33 N2 C43 87.7(3) . . . . ?
C8 C7 O1 C2 -164.6(2) . . . . ?
C12 C7 O1 C2 16.8(4) . . . . ?
C3 C2 O1 C7 165.5(2) . . . . ?
C1 C2 O1 C7 -15.5(4) . . . . ?
C40 C41 O2 C42 -174.8(3) . . . . ?
C36 C41 O2 C42 4.8(4) . . . . ?
C47 C42 O2 C41 175.0(3) . . . . ?
C43 C42 O2 C41 -7.1(4) . . . . ?

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.042



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and n-hexane'
