# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1581941'
_audit_update_record             
;
2017-10-25 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,4,7,10-Tetra(4-(tert-butyl)phenyl)-1,4,7,10-tetraazacoronene-2,3,8,9-tetraone
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H56 N4 O4, 6(C H4 O)'
_chemical_formula_sum            'C66 H80 N4 O10'
_chemical_formula_weight         1089.34

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                   11.3747(9)
_cell_length_b                   11.9787(10)
_cell_length_c                   12.5689(10)
_cell_angle_alpha                93.969(2)
_cell_angle_beta                 107.999(2)
_cell_angle_gamma                105.440(2)
_cell_volume                     1548.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3170
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.2

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Smart APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22149
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.727
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7047
_reflns_number_gt                4312
_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       'APEX II Suite'
_computing_cell_refinement       'APEX II Suite'
_computing_data_reduction        'APEX II Suite'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_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)+(0.1399P)²+0.6272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7047
_refine_ls_number_parameters     388
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2551
_refine_ls_wR_factor_gt          0.2175
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.047
_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 0.5452(3) 0.7457(2) 0.2210(2) 0.0355(6) Uani 1 1 d . . . . .
H1 H 0.5421 0.7877 0.2865 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4846(2) 0.6232(2) 0.19253(19) 0.0278(5) Uani 1 1 d . . . . .
N3 N 0.4170(2) 0.56249(17) 0.25654(17) 0.0294(5) Uani 1 1 d . . . . .
C4 C 0.3597(2) 0.4403(2) 0.2357(2) 0.0286(5) Uani 1 1 d . . . . .
C5 C 0.3712(2) 0.3777(2) 0.1363(2) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.3139(2) 0.2490(2) 0.1094(2) 0.0291(5) Uani 1 1 d . . . . .
N7 N 0.3242(2) 0.19500(16) 0.01167(17) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.3858(2) 0.2545(2) -0.0573(2) 0.0273(5) Uani 1 1 d . . . . .
C9 C 0.6084(3) 0.8048(2) 0.1554(2) 0.0342(6) Uani 1 1 d . . . . .
H9 H 0.6490 0.8872 0.1763 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4929(2) 0.56248(19) 0.09741(19) 0.0244(5) Uani 1 1 d . . . . .
C11 C 0.4345(2) 0.43767(19) 0.06958(19) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.4426(2) 0.37572(19) -0.02897(19) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.3973(3) 0.6276(2) 0.3483(2) 0.0302(5) Uani 1 1 d . . . . .
C14 C 0.4870(3) 0.6540(2) 0.4561(2) 0.0364(6) Uani 1 1 d . . . . .
H14 H 0.5610 0.6269 0.4726 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4683(3) 0.7206(3) 0.5403(2) 0.0399(6) Uani 1 1 d . . . . .
H15 H 0.5314 0.7403 0.6143 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3600(3) 0.7593(2) 0.5197(2) 0.0375(6) Uani 1 1 d . . . . .
C17 C 0.2699(3) 0.7295(3) 0.4112(2) 0.0502(8) Uani 1 1 d . . . . .
H17 H 0.1943 0.7541 0.3952 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2882(3) 0.6641(3) 0.3249(2) 0.0453(7) Uani 1 1 d . . . . .
H18 H 0.2260 0.6449 0.2505 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3444(3) 0.8345(3) 0.6160(3) 0.0487(8) Uani 1 1 d . . . . .
C20 C 0.3683(3) 0.7773(3) 0.7222(3) 0.0557(9) Uani 1 1 d . . . . .
H20A H 0.3084 0.6974 0.7047 0.084 Uiso 1 1 calc R U . . .
H20B H 0.3541 0.8235 0.7820 0.084 Uiso 1 1 calc R U . . .
H20C H 0.4579 0.7744 0.7483 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2079(5) 0.8474(4) 0.5843(3) 0.0804(14) Uani 1 1 d . . . . .
H21A H 0.1952 0.8955 0.5242 0.121 Uiso 1 1 calc R U . . .
H21B H 0.1977 0.8853 0.6511 0.121 Uiso 1 1 calc R U . . .
H21C H 0.1433 0.7696 0.5574 0.121 Uiso 1 1 calc R U . . .
C22 C 0.4495(6) 0.9536(3) 0.6450(4) 0.0991(18) Uani 1 1 d . . . . .
H22A H 0.5340 0.9412 0.6566 0.149 Uiso 1 1 calc R U . . .
H22B H 0.4516 0.9978 0.7145 0.149 Uiso 1 1 calc R U . . .
H22C H 0.4300 0.9979 0.5826 0.149 Uiso 1 1 calc R U . . .
O23 O 0.30421(19) 0.39520(16) 0.29787(15) 0.0384(5) Uani 1 1 d . . . . .
O24 O 0.26059(19) 0.18804(15) 0.16563(16) 0.0407(5) Uani 1 1 d . . . . .
C25 C 0.2682(2) 0.0674(2) -0.0160(2) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.1406(3) 0.0177(2) -0.0809(3) 0.0475(8) Uani 1 1 d . . . . .
H26 H 0.0877 0.0661 -0.1084 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0886(3) -0.1032(2) -0.1067(3) 0.0496(8) Uani 1 1 d . . . . .
H27 H -0.0003 -0.1370 -0.1516 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1641(2) -0.1769(2) -0.0680(2) 0.0317(6) Uani 1 1 d . . . . .
C29 C 0.2928(2) -0.1238(2) -0.0034(2) 0.0329(6) Uani 1 1 d . . . . .
H29 H 0.3468 -0.1715 0.0234 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3459(3) -0.0017(2) 0.0236(2) 0.0329(6) Uani 1 1 d . . . . .
H30 H 0.4345 0.0330 0.0687 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1019(3) -0.3108(2) -0.0964(2) 0.0366(6) Uani 1 1 d . . . . .
C32 C -0.0043(3) -0.3451(3) -0.0432(3) 0.0544(9) Uani 1 1 d . . . . .
H32A H -0.0447 -0.4304 -0.0609 0.082 Uiso 1 1 calc R U . . .
H32B H -0.0702 -0.3061 -0.0739 0.082 Uiso 1 1 calc R U . . .
H32C H 0.0340 -0.3207 0.0393 0.082 Uiso 1 1 calc R U . . .
C33 C 0.0386(3) -0.3491(2) -0.2252(3) 0.0503(8) Uani 1 1 d . . . . .
H33A H 0.1047 -0.3262 -0.2612 0.075 Uiso 1 1 calc R U . . .
H33B H -0.0286 -0.3112 -0.2543 0.075 Uiso 1 1 calc R U . . .
H33C H -0.0006 -0.4346 -0.2426 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2010(3) -0.3762(2) -0.0514(3) 0.0479(7) Uani 1 1 d . . . . .
H34A H 0.2679 -0.3567 -0.0868 0.072 Uiso 1 1 calc R U . . .
H34B H 0.1573 -0.4610 -0.0696 0.072 Uiso 1 1 calc R U . . .
H34C H 0.2414 -0.3528 0.0311 0.072 Uiso 1 1 calc R U . . .
O1L O 0.1958(4) 0.3192(3) 0.5505(3) 0.1103(13) Uani 1 1 d . . . . .
H1L H 0.1911 0.2828 0.4891 0.165 Uiso 1 1 calc R U . . .
C2L C 0.1944(6) 0.4327(4) 0.5376(4) 0.0961(16) Uani 1 1 d . . . . .
H2L1 H 0.2426 0.4851 0.6105 0.144 Uiso 1 1 calc R U . . .
H2L2 H 0.1046 0.4349 0.5115 0.144 Uiso 1 1 calc R U . . .
H2L3 H 0.2352 0.4586 0.4816 0.144 Uiso 1 1 calc R U . . .
O3L O 0.0840(4) 0.2211(3) 0.6992(3) 0.1164(13) Uani 1 1 d . . . . .
H3L H 0.0776 0.2404 0.6351 0.175 Uiso 1 1 calc R U . . .
C4L C 0.1047(5) 0.3189(5) 0.7762(4) 0.0952(15) Uani 1 1 d . . . . .
H4L1 H 0.1020 0.2948 0.8486 0.143 Uiso 1 1 calc R U . . .
H4L2 H 0.0371 0.3562 0.7467 0.143 Uiso 1 1 calc R U . . .
H4L3 H 0.1899 0.3747 0.7878 0.143 Uiso 1 1 calc R U . . .
O5L O 0.1837(3) 0.1851(2) 0.3651(2) 0.0446(8) Uani 0.709(4) 1 d D U P A 1
H5L H 0.2225 0.2120 0.3210 0.067 Uiso 0.709(4) 1 calc R U P A 1
C6L C 0.1697(9) 0.0681(5) 0.3602(8) 0.125(3) Uani 0.709(4) 1 d D U P A 1
H6L1 H 0.2491 0.0533 0.3565 0.188 Uiso 0.709(4) 1 d R U P A 1
H6L2 H 0.0964 0.0244 0.2926 0.188 Uiso 0.709(4) 1 d R U P A 1
H6L3 H 0.1533 0.0424 0.4281 0.188 Uiso 0.709(4) 1 d R U P A 1
O7L O 0.1129(6) -0.0646(5) 0.2974(4) 0.0285(16) Uani 0.291(4) 1 d D . P A 2
H7L H 0.1078 0.0042 0.3015 0.043 Uiso 0.291(4) 1 calc R U P A 2
C8L C 0.1710(8) -0.0832(7) 0.2171(6) 0.0281(19) Uani 0.291(4) 1 d D . P A 2
H8L1 H 0.1615 -0.0268 0.1645 0.042 Uiso 0.291(4) 1 d R U P A 2
H8L2 H 0.1288 -0.1633 0.1747 0.042 Uiso 0.291(4) 1 d R U P A 2
H8L3 H 0.2633 -0.0724 0.2558 0.042 Uiso 0.291(4) 1 d R U P A 2


_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 C9 1.368(4) . ?
C1 C2 1.412(3) . ?
C1 H1 0.9500 . ?
C2 N3 1.390(3) . ?
C2 C10 1.398(3) . ?
N3 C4 1.403(3) . ?
N3 C13 1.455(3) . ?
C4 O23 1.217(3) . ?
C4 C5 1.472(3) . ?
C5 C11 1.385(3) . ?
C5 C6 1.473(3) . ?
C6 O24 1.226(3) . ?
C6 N7 1.400(3) . ?
N7 C8 1.395(3) . ?
N7 C25 1.461(3) . ?
C8 C12 1.393(3) . ?
C8 C9 1.408(3) 2_665 ?
C9 C8 1.408(3) 2_665 ?
C9 H9 0.9500 . ?
C10 C12 1.419(3) 2_665 ?
C10 C11 1.433(3) . ?
C11 C12 1.440(3) . ?
C12 C10 1.419(3) 2_665 ?
C13 C14 1.375(4) . ?
C13 C18 1.378(4) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 C19 1.542(4) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.526(5) . ?
C19 C21 1.532(5) . ?
C19 C22 1.533(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 C26 1.367(4) . ?
C25 C30 1.374(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(4) . ?
C28 C31 1.536(3) . ?
C29 C30 1.397(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C34 1.531(4) . ?
C31 C32 1.533(4) . ?
C31 C33 1.534(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1L C2L 1.384(6) . ?
O1L H1L 0.8400 . ?
C2L H2L1 0.9800 . ?
C2L H2L2 0.9800 . ?
C2L H2L3 0.9800 . ?
O3L C4L 1.386(6) . ?
O3L H3L 0.8400 . ?
C4L H4L1 0.9800 . ?
C4L H4L2 0.9800 . ?
C4L H4L3 0.9800 . ?
O5L C6L 1.362(5) . ?
O5L H5L 0.8400 . ?
C6L H6L1 0.9800 . ?
C6L H6L2 0.9800 . ?
C6L H6L3 0.9800 . ?
O7L C8L 1.402(4) . ?
O7L H7L 0.8400 . ?
C8L H8L1 0.9800 . ?
C8L H8L2 0.9800 . ?
C8L H8L3 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
C9 C1 C2 120.9(2) . . ?
C9 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N3 C2 C10 119.7(2) . . ?
N3 C2 C1 121.5(2) . . ?
C10 C2 C1 118.7(2) . . ?
C2 N3 C4 124.24(19) . . ?
C2 N3 C13 119.44(19) . . ?
C4 N3 C13 116.25(19) . . ?
O23 C4 N3 119.2(2) . . ?
O23 C4 C5 125.6(2) . . ?
N3 C4 C5 115.2(2) . . ?
C11 C5 C4 121.1(2) . . ?
C11 C5 C6 120.6(2) . . ?
C4 C5 C6 118.3(2) . . ?
O24 C6 N7 119.1(2) . . ?
O24 C6 C5 125.4(2) . . ?
N7 C6 C5 115.6(2) . . ?
C8 N7 C6 124.38(19) . . ?
C8 N7 C25 119.33(19) . . ?
C6 N7 C25 116.27(19) . . ?
C12 C8 N7 119.3(2) . . ?
C12 C8 C9 119.0(2) . 2_665 ?
N7 C8 C9 121.7(2) . 2_665 ?
C1 C9 C8 121.1(2) . 2_665 ?
C1 C9 H9 119.5 . . ?
C8 C9 H9 119.5 2_665 . ?
C2 C10 C12 120.2(2) . 2_665 ?
C2 C10 C11 119.1(2) . . ?
C12 C10 C11 120.69(19) 2_665 . ?
C5 C11 C10 120.6(2) . . ?
C5 C11 C12 120.5(2) . . ?
C10 C11 C12 118.9(2) . . ?
C8 C12 C10 120.1(2) . 2_665 ?
C8 C12 C11 119.5(2) . . ?
C10 C12 C11 120.42(19) 2_665 . ?
C14 C13 C18 120.6(2) . . ?
C14 C13 N3 120.6(2) . . ?
C18 C13 N3 118.8(2) . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C19 122.3(3) . . ?
C15 C16 C19 119.8(2) . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C21 107.8(3) . . ?
C20 C19 C22 107.1(3) . . ?
C21 C19 C22 112.1(4) . . ?
C20 C19 C16 109.9(3) . . ?
C21 C19 C16 112.0(3) . . ?
C22 C19 C16 107.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C25 C30 120.6(2) . . ?
C26 C25 N7 120.3(2) . . ?
C30 C25 N7 119.1(2) . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 117.1(2) . . ?
C29 C28 C31 123.1(2) . . ?
C27 C28 C31 119.8(2) . . ?
C28 C29 C30 121.8(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 119.2(2) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C34 C31 C32 108.9(2) . . ?
C34 C31 C33 108.9(2) . . ?
C32 C31 C33 108.2(2) . . ?
C34 C31 C28 112.0(2) . . ?
C32 C31 C28 108.8(2) . . ?
C33 C31 C28 110.0(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2L O1L H1L 109.5 . . ?
O1L C2L H2L1 109.5 . . ?
O1L C2L H2L2 109.5 . . ?
H2L1 C2L H2L2 109.5 . . ?
O1L C2L H2L3 109.5 . . ?
H2L1 C2L H2L3 109.5 . . ?
H2L2 C2L H2L3 109.5 . . ?
C4L O3L H3L 109.5 . . ?
O3L C4L H4L1 109.5 . . ?
O3L C4L H4L2 109.5 . . ?
H4L1 C4L H4L2 109.5 . . ?
O3L C4L H4L3 109.5 . . ?
H4L1 C4L H4L3 109.5 . . ?
H4L2 C4L H4L3 109.5 . . ?
C6L O5L H5L 109.5 . . ?
O5L C6L H6L1 109.5 . . ?
O5L C6L H6L2 109.4 . . ?
H6L1 C6L H6L2 109.5 . . ?
O5L C6L H6L3 109.5 . . ?
H6L1 C6L H6L3 109.5 . . ?
H6L2 C6L H6L3 109.5 . . ?
C8L O7L H7L 109.5 . . ?
O7L C8L H8L1 109.5 . . ?
O7L C8L H8L2 109.4 . . ?
H8L1 C8L H8L2 109.5 . . ?
O7L C8L H8L3 109.5 . . ?
H8L1 C8L H8L3 109.5 . . ?
H8L2 C8L H8L3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 N3 -178.2(2) . . . . ?
C9 C1 C2 C10 1.6(4) . . . . ?
C10 C2 N3 C4 3.2(4) . . . . ?
C1 C2 N3 C4 -177.1(2) . . . . ?
C10 C2 N3 C13 -173.7(2) . . . . ?
C1 C2 N3 C13 6.1(4) . . . . ?
C2 N3 C4 O23 178.9(2) . . . . ?
C13 N3 C4 O23 -4.1(3) . . . . ?
C2 N3 C4 C5 -2.1(3) . . . . ?
C13 N3 C4 C5 174.8(2) . . . . ?
O23 C4 C5 C11 178.8(2) . . . . ?
N3 C4 C5 C11 -0.1(3) . . . . ?
O23 C4 C5 C6 -1.4(4) . . . . ?
N3 C4 C5 C6 179.7(2) . . . . ?
C11 C5 C6 O24 177.1(2) . . . . ?
C4 C5 C6 O24 -2.7(4) . . . . ?
C11 C5 C6 N7 -2.3(3) . . . . ?
C4 C5 C6 N7 177.9(2) . . . . ?
O24 C6 N7 C8 -178.1(2) . . . . ?
C5 C6 N7 C8 1.3(3) . . . . ?
O24 C6 N7 C25 0.4(3) . . . . ?
C5 C6 N7 C25 179.8(2) . . . . ?
C6 N7 C8 C12 0.4(4) . . . . ?
C25 N7 C8 C12 -178.1(2) . . . . ?
C6 N7 C8 C9 -179.3(2) . . . 2_665 ?
C25 N7 C8 C9 2.3(4) . . . 2_665 ?
C2 C1 C9 C8 0.4(4) . . . 2_665 ?
N3 C2 C10 C12 177.6(2) . . . 2_665 ?
C1 C2 C10 C12 -2.2(4) . . . 2_665 ?
N3 C2 C10 C11 -1.8(3) . . . . ?
C1 C2 C10 C11 178.4(2) . . . . ?
C4 C5 C11 C10 1.3(4) . . . . ?
C6 C5 C11 C10 -178.5(2) . . . . ?
C4 C5 C11 C12 -178.6(2) . . . . ?
C6 C5 C11 C12 1.6(4) . . . . ?
C2 C10 C11 C5 -0.3(3) . . . . ?
C12 C10 C11 C5 -179.7(2) 2_665 . . . ?
C2 C10 C11 C12 179.5(2) . . . . ?
C12 C10 C11 C12 0.1(4) 2_665 . . . ?
N7 C8 C12 C10 179.2(2) . . . 2_665 ?
C9 C8 C12 C10 -1.1(4) 2_665 . . 2_665 ?
N7 C8 C12 C11 -1.2(3) . . . . ?
C9 C8 C12 C11 178.5(2) 2_665 . . . ?
C5 C11 C12 C8 0.2(3) . . . . ?
C10 C11 C12 C8 -179.7(2) . . . . ?
C5 C11 C12 C10 179.7(2) . . . 2_665 ?
C10 C11 C12 C10 -0.1(4) . . . 2_665 ?
C2 N3 C13 C14 -89.1(3) . . . . ?
C4 N3 C13 C14 93.8(3) . . . . ?
C2 N3 C13 C18 89.7(3) . . . . ?
C4 N3 C13 C18 -87.4(3) . . . . ?
C18 C13 C14 C15 -1.7(4) . . . . ?
N3 C13 C14 C15 177.1(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C15 C16 C19 -179.3(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C19 C16 C17 C18 178.2(3) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
N3 C13 C18 C17 -178.1(3) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C17 C16 C19 C20 132.3(3) . . . . ?
C15 C16 C19 C20 -48.6(4) . . . . ?
C17 C16 C19 C21 12.5(4) . . . . ?
C15 C16 C19 C21 -168.4(3) . . . . ?
C17 C16 C19 C22 -111.3(4) . . . . ?
C15 C16 C19 C22 67.8(4) . . . . ?
C8 N7 C25 C26 -93.3(3) . . . . ?
C6 N7 C25 C26 88.1(3) . . . . ?
C8 N7 C25 C30 86.2(3) . . . . ?
C6 N7 C25 C30 -92.4(3) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
N7 C25 C26 C27 179.9(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C26 C27 C28 C31 178.7(3) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C31 C28 C29 C30 -178.2(2) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
N7 C25 C30 C29 -179.5(2) . . . . ?
C28 C29 C30 C25 -0.6(4) . . . . ?
C29 C28 C31 C34 -3.7(4) . . . . ?
C27 C28 C31 C34 177.4(3) . . . . ?
C29 C28 C31 C32 116.8(3) . . . . ?
C27 C28 C31 C32 -62.1(4) . . . . ?
C29 C28 C31 C33 -124.9(3) . . . . ?
C27 C28 C31 C33 56.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1L H1L O5L 0.84 1.85 2.684(4) 171.8 .
O3L H3L O1L 0.84 2.04 2.732(5) 138.9 .
O5L H5L O23 0.84 2.22 2.846(3) 131.3 .
O5L H5L O24 0.84 2.14 2.898(3) 149.4 .
C8L H8L1 O24 0.98 2.52 3.308(8) 137.7 .

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.064




