# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1870308'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          247-248
_chemical_formula_moiety         'C80 H72 N2 O2'
_chemical_formula_sum            'C80 H72 N2 O2'
_chemical_formula_weight         1093.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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                   9.9509(9)
_cell_length_b                   12.5238(11)
_cell_length_c                   13.0711(12)
_cell_angle_alpha                83.788(4)
_cell_angle_beta                 81.296(3)
_cell_angle_gamma                68.485(3)
_cell_volume                     1495.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18200
_cell_measurement_theta_min      2.341
_cell_measurement_theta_max      26.080

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            18319
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         26.080
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5476
_reflns_number_gt                3691
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.1367P)²+0.1210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5476
_refine_ls_number_parameters     380
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2171
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.2087(3) 0.4437(2) 0.4535(2) 0.0378(6) Uani 1 1 d . . . . .
C2 C 0.3737(3) 0.2421(2) 0.4964(2) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.3486(3) 0.1481(2) 0.5474(2) 0.0432(7) Uani 1 1 d . . . . .
H3 H 0.4200 0.0735 0.5552 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2006(3) 0.1798(2) 0.5863(2) 0.0417(7) Uani 1 1 d . . . . .
H4 H 0.1550 0.1308 0.6247 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1336(3) 0.2944(2) 0.5588(2) 0.0372(6) Uani 1 1 d . . . . .
C6 C 0.0154(3) 0.6311(2) 0.4240(2) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.0546(2) 0.5202(2) 0.4683(2) 0.0367(6) Uani 1 1 d . . . . .
C8 C 0.5151(3) 0.2438(2) 0.4456(2) 0.0361(6) Uani 1 1 d . . . . .
C9 C 0.5799(3) 0.3170(2) 0.4723(2) 0.0380(6) Uani 1 1 d . . . . .
H9 H 0.5304 0.3708 0.5238 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7149(3) 0.3118(2) 0.4246(2) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.7578 0.3620 0.4436 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7900(3) 0.2337(2) 0.3485(2) 0.0363(6) Uani 1 1 d . . . . .
C12 C 0.7281(3) 0.1579(2) 0.3252(2) 0.0379(6) Uani 1 1 d . . . . .
H12 H 0.7797 0.1015 0.2763 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5908(3) 0.1639(2) 0.3729(2) 0.0380(6) Uani 1 1 d . . . . .
H13 H 0.5488 0.1124 0.3553 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9305(3) 0.2354(2) 0.2900(2) 0.0368(6) Uani 1 1 d . . . . .
C15 C 0.9366(3) 0.3333(2) 0.2368(2) 0.0353(6) Uani 1 1 d . . . . .
C16 C 1.0593(3) 0.1279(2) 0.2959(2) 0.0374(6) Uani 1 1 d . . . . .
C17 C 1.1592(3) 0.0852(2) 0.2099(2) 0.0416(7) Uani 1 1 d . . . . .
H17 H 1.1421 0.1224 0.1434 0.050 Uiso 1 1 calc R U . . .
C18 C 1.2829(3) -0.0109(2) 0.2204(2) 0.0455(7) Uani 1 1 d . . . . .
H18 H 1.3506 -0.0387 0.1612 0.055 Uiso 1 1 calc R U . . .
C19 C 1.3086(3) -0.0667(2) 0.3163(2) 0.0449(7) Uani 1 1 d . . . . .
H19 H 1.3951 -0.1313 0.3235 0.054 Uiso 1 1 calc R U . . .
C20 C 1.2086(3) -0.0283(2) 0.4014(2) 0.0439(7) Uani 1 1 d . . . . .
H20 H 1.2246 -0.0679 0.4672 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0843(3) 0.0681(2) 0.3913(2) 0.0406(7) Uani 1 1 d . . . . .
H21 H 1.0153 0.0935 0.4504 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0758(3) 0.3450(2) 0.1870(2) 0.0366(6) Uani 1 1 d . . . . .
C23 C 1.0890(3) 0.3828(2) 0.0833(2) 0.0423(7) Uani 1 1 d . . . . .
H23 H 1.0100 0.3985 0.0443 0.051 Uiso 1 1 calc R U . . .
C24 C 1.2153(3) 0.3979(2) 0.0360(2) 0.0460(7) Uani 1 1 d . . . . .
H24 H 1.2231 0.4221 -0.0354 0.055 Uiso 1 1 calc R U . . .
C25 C 1.3300(3) 0.3780(2) 0.0918(2) 0.0452(7) Uani 1 1 d . . . . .
H25 H 1.4160 0.3898 0.0595 0.054 Uiso 1 1 calc R U . . .
C26 C 1.3187(3) 0.3407(2) 0.1954(2) 0.0439(7) Uani 1 1 d . . . . .
H26 H 1.3976 0.3264 0.2342 0.053 Uiso 1 1 calc R U . . .
C27 C 1.1930(3) 0.3241(2) 0.2425(2) 0.0394(6) Uani 1 1 d . . . . .
H27 H 1.1865 0.2981 0.3135 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8050(3) 0.4386(2) 0.2286(2) 0.0369(6) Uani 1 1 d . . . . .
C29 C 0.8074(3) 0.5430(2) 0.2538(2) 0.0404(6) Uani 1 1 d . . . . .
H29 H 0.8939 0.5460 0.2736 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6865(3) 0.6422(2) 0.2506(2) 0.0438(7) Uani 1 1 d . . . . .
H30 H 0.6897 0.7125 0.2690 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5599(3) 0.6393(2) 0.2204(2) 0.0434(7) Uani 1 1 d . . . . .
H31 H 0.4763 0.7075 0.2183 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5562(3) 0.5374(2) 0.1937(2) 0.0426(7) Uani 1 1 d . . . . .
H32 H 0.4700 0.5355 0.1725 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6772(3) 0.4373(2) 0.1975(2) 0.0386(6) Uani 1 1 d . . . . .
H33 H 0.6734 0.3674 0.1787 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1094(3) 0.6853(2) 0.3522(2) 0.0401(6) Uani 1 1 d . . . . .
H34A H 0.2126 0.6435 0.3626 0.048 Uiso 1 1 calc R U . . .
H34B H 0.0834 0.7659 0.3700 0.048 Uiso 1 1 calc R U . . .
C35 C 0.0920(3) 0.6837(2) 0.2380(2) 0.0462(7) Uani 1 1 d . . . . .
H35A H 0.1448 0.6050 0.2145 0.055 Uiso 1 1 calc R U . . .
H35B H -0.0123 0.7038 0.2313 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1491(3) 0.7670(3) 0.1681(2) 0.0496(7) Uani 1 1 d . . . . .
H36A H 0.2554 0.7421 0.1699 0.059 Uiso 1 1 calc R U . . .
H36B H 0.1037 0.8442 0.1963 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1203(4) 0.7767(3) 0.0554(3) 0.0641(9) Uani 1 1 d . U . . .
H37A H 0.0152 0.7941 0.0536 0.077 Uiso 1 1 calc R U . . .
H37B H 0.1742 0.7017 0.0246 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1657(4) 0.8707(3) -0.0112(3) 0.0671(9) Uani 1 1 d . U . . .
H38A H 0.1223 0.8859 -0.0771 0.081 Uiso 1 1 calc R U . . .
H38B H 0.1253 0.9426 0.0260 0.081 Uiso 1 1 calc R U . . .
C39 C 0.3236(4) 0.8400(3) -0.0350(3) 0.0687(10) Uani 1 1 d . . . . .
H39A H 0.3623 0.7763 -0.0825 0.082 Uiso 1 1 calc R U . . .
H39B H 0.3693 0.8127 0.0297 0.082 Uiso 1 1 calc R U . . .
C40 C 0.3656(5) 0.9450(4) -0.0868(3) 0.0845(12) Uani 1 1 d . . . . .
H40A H 0.3306 1.0073 -0.0389 0.127 Uiso 1 1 calc R U . . .
H40B H 0.3206 0.9723 -0.1510 0.127 Uiso 1 1 calc R U . . .
H40C H 0.4716 0.9208 -0.1026 0.127 Uiso 1 1 calc R U . . .
N1 N 0.2401(2) 0.33307(17) 0.50349(17) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.30701(18) 0.46805(15) 0.40269(16) 0.0469(5) 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 O1 1.212(3) . ?
C1 N1 1.412(3) . ?
C1 C7 1.476(3) . ?
C2 C3 1.374(4) . ?
C2 N1 1.396(3) . ?
C2 C8 1.469(3) . ?
C3 C4 1.404(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.397(3) . ?
C5 C6 1.431(3) 2_566 ?
C6 C7 1.382(3) . ?
C6 C5 1.431(3) 2_566 ?
C6 C34 1.510(3) . ?
C7 C7 1.471(5) 2_566 ?
C8 C13 1.382(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 C14 1.495(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.359(3) . ?
C14 C16 1.484(3) . ?
C15 C28 1.487(3) . ?
C15 C22 1.489(3) . ?
C16 C21 1.391(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 C33 1.399(4) . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.531(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.522(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.548(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.466(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.577(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O1 C1 N1 118.9(2) . . ?
O1 C1 C7 125.7(2) . . ?
N1 C1 C7 115.4(2) . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 C8 125.6(2) . . ?
N1 C2 C8 127.9(2) . . ?
C2 C3 C4 109.2(2) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
C5 C4 C3 107.7(2) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
C4 C5 N1 107.3(2) . . ?
C4 C5 C6 131.2(2) . 2_566 ?
N1 C5 C6 121.5(2) . 2_566 ?
C7 C6 C5 118.6(2) . 2_566 ?
C7 C6 C34 128.2(2) . . ?
C5 C6 C34 113.1(2) 2_566 . ?
C6 C7 C7 120.7(3) . 2_566 ?
C6 C7 C1 119.0(2) . . ?
C7 C7 C1 120.3(3) 2_566 . ?
C13 C8 C9 118.9(2) . . ?
C13 C8 C2 117.9(2) . . ?
C9 C8 C2 123.1(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C14 120.6(2) . . ?
C10 C11 C14 120.8(2) . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.7(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C16 123.1(2) . . ?
C15 C14 C11 119.9(2) . . ?
C16 C14 C11 116.9(2) . . ?
C14 C15 C28 122.2(2) . . ?
C14 C15 C22 122.7(2) . . ?
C28 C15 C22 115.1(2) . . ?
C21 C16 C17 118.1(2) . . ?
C21 C16 C14 119.2(2) . . ?
C17 C16 C14 122.8(2) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 118.1(2) . . ?
C23 C22 C15 119.8(2) . . ?
C27 C22 C15 122.0(2) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 118.2(2) . . ?
C29 C28 C15 119.2(2) . . ?
C33 C28 C15 122.7(2) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C6 C34 C35 112.4(2) . . ?
C6 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C6 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 112.8(2) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 114.4(3) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 113.2(3) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 113.7(3) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 112.0(3) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 N1 C5 109.22(19) . . ?
C2 N1 C1 127.1(2) . . ?
C5 N1 C1 123.3(2) . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.064



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/cyclohexane'
####################################################################### 
# 
# 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_ic19315_twin
_database_code_depnum_ccdc_archive 'CCDC 1871705'
_audit_update_record             
;
2018-10-05 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
6,12-Diheptyl-3,9-diphenyl-5H,11H-dipyrrolo[1,2-b:1',2'-g][2,6]naphthyridine-5,11-dione
_chemical_name_common            'Compound 2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 N2 O2'
_chemical_formula_weight         584.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   5.6216(2)
_cell_length_b                   10.3184(4)
_cell_length_c                   27.8242(11)
_cell_angle_alpha                88.5483(10)
_cell_angle_beta                 87.7039(11)
_cell_angle_gamma                81.9237(10)
_cell_volume                     1596.36(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19821
_cell_measurement_theta_min      4.58
_cell_measurement_theta_max      74.96

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7312
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         74.989
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6485
_reflns_number_gt                5699
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1461P)²+3.0176P] 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         6485
_refine_ls_number_parameters     415
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.1060
_refine_ls_wR_factor_ref         0.3327
_refine_ls_wR_factor_gt          0.3253
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.124
_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 1.0014(6) 0.3155(3) -0.08240(11) 0.0554(8) Uani 1 1 d . . . . .
C1 C 0.9492(7) 0.3610(4) -0.04314(14) 0.0410(8) Uani 1 1 d . . . . .
N1 N 0.7794(6) 0.3071(3) -0.01321(11) 0.0400(7) Uani 1 1 d . . . . .
C2 C 0.9523(7) 0.5272(4) 0.02324(13) 0.0387(8) Uani 1 1 d . . . . .
C3 C 0.7680(7) 0.4764(4) 0.04815(14) 0.0395(8) Uani 1 1 d . . . . .
C4 C 0.6759(7) 0.3675(4) 0.02906(14) 0.0394(8) Uani 1 1 d . . . . .
C5 C 0.4908(7) 0.3001(4) 0.04428(15) 0.0453(9) Uani 1 1 d . . . . .
H5 H 0.3889 0.3181 0.0721 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4795(8) 0.2000(4) 0.01140(16) 0.0477(9) Uani 1 1 d . . . . .
H6 H 0.3664 0.1396 0.0132 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6570(7) 0.2033(4) -0.02358(15) 0.0422(8) Uani 1 1 d . . . . .
C8 C 0.7220(7) 0.1080(4) -0.06230(15) 0.0435(9) Uani 1 1 d . . . . .
C9 C 0.5495(8) 0.0855(4) -0.09471(16) 0.0491(9) Uani 1 1 d . . . . .
H9 H 0.3967 0.1383 -0.0941 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6010(9) -0.0133(5) -0.12754(18) 0.0560(11) Uani 1 1 d . . . . .
H10 H 0.4830 -0.0281 -0.1495 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8223(9) -0.0913(5) -0.12889(18) 0.0568(11) Uani 1 1 d . . . . .
H11 H 0.8566 -0.1590 -0.1517 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9926(8) -0.0699(4) -0.09686(18) 0.0554(11) Uani 1 1 d . . . . .
H12 H 1.1442 -0.1239 -0.0974 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9449(8) 0.0294(4) -0.06399(16) 0.0484(9) Uani 1 1 d . . . . .
H13 H 1.0647 0.0442 -0.0424 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6552(7) 0.5213(4) 0.09593(14) 0.0435(9) Uani 1 1 d . . . . .
H14A H 0.4893 0.4992 0.0988 0.052 Uiso 1 1 calc R U . . .
H14B H 0.6458 0.6176 0.0976 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8005(9) 0.4566(5) 0.13808(16) 0.0537(10) Uani 1 1 d . . . . .
H15A H 0.8475 0.3625 0.1314 0.064 Uiso 1 1 calc R U . . .
H15B H 0.9498 0.4967 0.1399 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6649(10) 0.4695(5) 0.18663(17) 0.0610(12) Uani 1 1 d . . . . .
H16A H 0.5722 0.5583 0.1886 0.073 Uiso 1 1 calc R U . . .
H16B H 0.7830 0.4605 0.2124 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4932(11) 0.3688(6) 0.19577(18) 0.0647(13) Uani 1 1 d . . . . .
H17A H 0.3703 0.3805 0.1709 0.078 Uiso 1 1 calc R U . . .
H17B H 0.5843 0.2800 0.1924 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3686(13) 0.3786(6) 0.2446(2) 0.0758(16) Uani 1 1 d . . . . .
H18A H 0.2767 0.4674 0.2476 0.091 Uiso 1 1 calc R U . . .
H18B H 0.4925 0.3689 0.2693 0.091 Uiso 1 1 calc R U . . .
C19 C 0.1999(12) 0.2798(7) 0.2556(2) 0.0764(16) Uani 1 1 d . . . . .
H19A H 0.2926 0.1909 0.2550 0.092 Uiso 1 1 calc R U . . .
H19B H 0.0806 0.2856 0.2302 0.092 Uiso 1 1 calc R U . . .
C20 C 0.0690(16) 0.2992(9) 0.3037(2) 0.105(3) Uani 1 1 d . . . . .
H20A H 0.1860 0.2969 0.3290 0.157 Uiso 1 1 calc R U . . .
H20B H -0.0302 0.2292 0.3098 0.157 Uiso 1 1 calc R U . . .
H20C H -0.0340 0.3841 0.3037 0.157 Uiso 1 1 calc R U . . .
O2 O 0.0192(6) 0.1940(3) 0.41738(10) 0.0529(8) Uani 1 1 d . . . . .
N2 N 0.2207(6) 0.1963(3) 0.48607(11) 0.0400(7) Uani 1 1 d . . . . .
C21 C 0.0605(7) 0.1452(4) 0.45676(14) 0.0404(8) Uani 1 1 d . . . . .
C22 C 0.0428(7) -0.0300(4) 0.52281(13) 0.0390(8) Uani 1 1 d . . . . .
C23 C 0.2210(7) 0.0172(4) 0.54660(14) 0.0398(8) Uani 1 1 d . . . . .
C24 C 0.3146(7) 0.1309(4) 0.52777(14) 0.0399(8) Uani 1 1 d . . . . .
C25 C 0.4936(7) 0.1971(4) 0.54253(16) 0.0457(9) Uani 1 1 d . . . . .
H25 H 0.5880 0.1758 0.5699 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5125(7) 0.3022(4) 0.50989(16) 0.0473(9) Uani 1 1 d . . . . .
H26 H 0.6231 0.3634 0.5116 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3461(7) 0.3018(4) 0.47522(14) 0.0419(8) Uani 1 1 d . . . . .
C28 C 0.2957(7) 0.4011(4) 0.43624(15) 0.0433(8) Uani 1 1 d . . . . .
C29 C 0.4807(8) 0.4249(4) 0.40394(16) 0.0470(9) Uani 1 1 d . . . . .
H29 H 0.6323 0.3711 0.4048 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4441(9) 0.5268(5) 0.37055(17) 0.0556(11) Uani 1 1 d . . . . .
H30 H 0.5707 0.5424 0.3485 0.067 Uiso 1 1 calc R U . . .
C31 C 0.2247(9) 0.6059(5) 0.36915(18) 0.0580(11) Uani 1 1 d . . . . .
H31 H 0.2002 0.6754 0.3461 0.070 Uiso 1 1 calc R U . . .
C32 C 0.0427(9) 0.5836(4) 0.40118(19) 0.0570(11) Uani 1 1 d . . . . .
H32 H -0.1068 0.6393 0.4007 0.068 Uiso 1 1 calc R U . . .
C33 C 0.0745(8) 0.4809(4) 0.43412(16) 0.0486(9) Uani 1 1 d . . . . .
H33 H -0.0548 0.4645 0.4554 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3344(7) -0.0365(4) 0.59264(15) 0.0442(9) Uani 1 1 d . . . . .
H34A H 0.5052 -0.0224 0.5916 0.053 Uiso 1 1 calc R U . . .
H34B H 0.3298 -0.1320 0.5948 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2089(10) 0.0270(5) 0.63717(16) 0.0601(12) Uani 1 1 d D . . . .
H35A H 0.0481 -0.0010 0.6418 0.072 Uiso 0.738(11) 1 calc R U P A 1
H35B H 0.1867 0.1234 0.6326 0.072 Uiso 0.738(11) 1 calc R U P A 1
H35C H 0.0446 0.0031 0.6408 0.072 Uiso 0.262(11) 1 calc R U P A 2
H35D H 0.1950 0.1234 0.6334 0.072 Uiso 0.262(11) 1 calc R U P A 2
C36 C 0.355(3) -0.011(2) 0.6820(4) 0.096(2) Uani 0.738(11) 1 d D . P A 1
H36A H 0.4101 -0.1062 0.6817 0.115 Uiso 0.738(11) 1 calc R U P A 1
H36B H 0.4999 0.0340 0.6800 0.115 Uiso 0.738(11) 1 calc R U P A 1
C37 C 0.219(3) 0.0229(12) 0.7298(4) 0.113(4) Uani 0.738(11) 1 d D . P A 1
H37A H 0.0545 -0.0004 0.7288 0.136 Uiso 0.738(11) 1 calc R U P A 1
H37B H 0.3023 -0.0285 0.7563 0.136 Uiso 0.738(11) 1 calc R U P A 1
C38 C 0.206(3) 0.1681(13) 0.7392(5) 0.140(5) Uani 0.738(11) 1 d D U P A 1
H38A H 0.0983 0.2176 0.7158 0.168 Uiso 0.738(11) 1 calc R U P A 1
H38B H 0.3686 0.1936 0.7333 0.168 Uiso 0.738(11) 1 calc R U P A 1
C39 C 0.116(3) 0.2085(17) 0.7906(5) 0.148(6) Uani 0.738(11) 1 d D . P A 1
H39A H 0.1834 0.1407 0.8141 0.177 Uiso 0.738(11) 1 calc R U P A 1
H39B H 0.1732 0.2918 0.7984 0.177 Uiso 0.738(11) 1 calc R U P A 1
C40 C -0.155(3) 0.2252(19) 0.7947(7) 0.156(6) Uani 0.738(11) 1 d D U P A 1
H40A H -0.2088 0.2508 0.8275 0.234 Uiso 0.738(11) 1 calc R U P A 1
H40B H -0.2214 0.2933 0.7718 0.234 Uiso 0.738(11) 1 calc R U P A 1
H40C H -0.2111 0.1423 0.7875 0.234 Uiso 0.738(11) 1 calc R U P A 1
C36' C 0.347(11) -0.017(5) 0.6824(12) 0.096(2) Uani 0.262(11) 1 d D . P A 2
H36C H 0.2868 -0.0957 0.6963 0.115 Uiso 0.262(11) 1 calc R U P A 2
H36D H 0.5191 -0.0417 0.6730 0.115 Uiso 0.262(11) 1 calc R U P A 2
C37' C 0.328(6) 0.087(4) 0.7213(12) 0.113(4) Uani 0.262(11) 1 d D . P A 2
H37C H 0.4455 0.0602 0.7465 0.136 Uiso 0.262(11) 1 calc R U P A 2
H37D H 0.3597 0.1722 0.7071 0.136 Uiso 0.262(11) 1 calc R U P A 2
C38' C 0.071(6) 0.098(5) 0.7426(14) 0.140(5) Uani 0.262(11) 1 d D . P A 2
H38C H 0.0181 0.0101 0.7439 0.168 Uiso 0.262(11) 1 calc R U P A 2
H38D H -0.0386 0.1556 0.7217 0.168 Uiso 0.262(11) 1 calc R U P A 2
C39' C 0.059(12) 0.153(4) 0.7933(14) 0.148(6) Uani 0.262(11) 1 d D . P A 2
H39C H -0.0135 0.0956 0.8171 0.177 Uiso 0.262(11) 1 calc R U P A 2
H39D H 0.2193 0.1670 0.8037 0.177 Uiso 0.262(11) 1 calc R U P A 2
C40' C -0.104(11) 0.282(4) 0.7857(19) 0.156(6) Uani 0.262(11) 1 d D . P A 2
H40D H -0.1278 0.3292 0.8161 0.234 Uiso 0.262(11) 1 calc R U P A 2
H40E H -0.0293 0.3359 0.7615 0.234 Uiso 0.262(11) 1 calc R U P A 2
H40F H -0.2599 0.2652 0.7747 0.234 Uiso 0.262(11) 1 calc 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
O1 C1 1.209(5) . ?
C1 N1 1.406(5) . ?
C1 C2 1.477(5) 2_765 ?
N1 C7 1.394(5) . ?
N1 C4 1.411(5) . ?
C2 C3 1.380(5) . ?
C2 C2 1.474(7) 2_765 ?
C2 C1 1.477(5) 2_765 ?
C3 C4 1.424(5) . ?
C3 C14 1.505(5) . ?
C4 C5 1.378(5) . ?
C5 C6 1.407(6) . ?
C6 C7 1.369(6) . ?
C7 C8 1.477(6) . ?
C8 C13 1.394(6) . ?
C8 C9 1.397(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.383(7) . ?
C11 C12 1.378(7) . ?
C12 C13 1.382(6) . ?
C14 C15 1.540(6) . ?
C15 C16 1.524(7) . ?
C16 C17 1.525(7) . ?
C17 C18 1.503(7) . ?
C18 C19 1.505(8) . ?
C19 C20 1.506(9) . ?
O2 C21 1.212(5) . ?
N2 C27 1.398(5) . ?
N2 C21 1.403(5) . ?
N2 C24 1.410(5) . ?
C21 C22 1.486(5) 2_556 ?
C22 C23 1.373(6) . ?
C22 C22 1.467(8) 2_556 ?
C22 C21 1.486(5) 2_556 ?
C23 C24 1.431(5) . ?
C23 C34 1.511(5) . ?
C24 C25 1.374(6) . ?
C25 C26 1.409(6) . ?
C26 C27 1.371(6) . ?
C27 C28 1.480(6) . ?
C28 C29 1.391(6) . ?
C28 C33 1.394(6) . ?
C29 C30 1.384(6) . ?
C30 C31 1.381(7) . ?
C31 C32 1.370(7) . ?
C32 C33 1.381(6) . ?
C34 C35 1.517(6) . ?
C35 C36' 1.532(10) . ?
C35 C36 1.533(8) . ?
C36 C37 1.531(10) . ?
C37 C38 1.518(9) . ?
C38 C39 1.547(9) . ?
C39 C40 1.511(9) . ?
C36' C37' 1.531(10) . ?
C37' C38' 1.530(10) . ?
C38' C39' 1.532(10) . ?
C39' C40' 1.522(10) . ?

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
O1 C1 N1 119.3(3) . . ?
O1 C1 C2 125.2(3) . 2_765 ?
N1 C1 C2 115.5(3) . 2_765 ?
C7 N1 C1 127.0(3) . . ?
C7 N1 C4 109.0(3) . . ?
C1 N1 C4 123.1(3) . . ?
C3 C2 C2 120.8(4) . 2_765 ?
C3 C2 C1 119.3(3) . 2_765 ?
C2 C2 C1 119.9(4) 2_765 2_765 ?
C2 C3 C4 119.0(4) . . ?
C2 C3 C14 126.4(4) . . ?
C4 C3 C14 114.5(3) . . ?
C5 C4 N1 106.8(3) . . ?
C5 C4 C3 132.3(4) . . ?
N1 C4 C3 120.9(3) . . ?
C4 C5 C6 107.9(4) . . ?
C7 C6 C5 109.3(3) . . ?
C6 C7 N1 106.9(3) . . ?
C6 C7 C8 126.8(3) . . ?
N1 C7 C8 126.2(3) . . ?
C13 C8 C9 118.8(4) . . ?
C13 C8 C7 121.0(4) . . ?
C9 C8 C7 119.8(4) . . ?
C10 C9 C8 120.0(4) . . ?
C9 C10 C11 120.8(4) . . ?
C12 C11 C10 119.4(4) . . ?
C11 C12 C13 120.6(4) . . ?
C12 C13 C8 120.4(4) . . ?
C3 C14 C15 111.5(3) . . ?
C16 C15 C14 113.9(4) . . ?
C15 C16 C17 113.9(4) . . ?
C18 C17 C16 113.4(4) . . ?
C17 C18 C19 115.4(5) . . ?
C18 C19 C20 113.1(5) . . ?
C27 N2 C21 127.1(3) . . ?
C27 N2 C24 108.8(3) . . ?
C21 N2 C24 123.1(3) . . ?
O2 C21 N2 119.7(3) . . ?
O2 C21 C22 124.8(4) . 2_556 ?
N2 C21 C22 115.4(3) . 2_556 ?
C23 C22 C22 120.9(4) . 2_556 ?
C23 C22 C21 119.3(3) . 2_556 ?
C22 C22 C21 119.8(4) 2_556 2_556 ?
C22 C23 C24 119.2(4) . . ?
C22 C23 C34 127.3(4) . . ?
C24 C23 C34 113.5(3) . . ?
C25 C24 N2 107.1(3) . . ?
C25 C24 C23 132.3(4) . . ?
N2 C24 C23 120.6(3) . . ?
C24 C25 C26 108.0(4) . . ?
C27 C26 C25 109.2(4) . . ?
C26 C27 N2 106.9(3) . . ?
C26 C27 C28 126.3(3) . . ?
N2 C27 C28 126.6(3) . . ?
C29 C28 C33 118.9(4) . . ?
C29 C28 C27 119.3(4) . . ?
C33 C28 C27 121.5(4) . . ?
C30 C29 C28 120.1(4) . . ?
C31 C30 C29 120.4(4) . . ?
C32 C31 C30 119.7(4) . . ?
C31 C32 C33 120.6(4) . . ?
C32 C33 C28 120.2(4) . . ?
C23 C34 C35 112.8(3) . . ?
C34 C35 C36' 111.2(18) . . ?
C34 C35 C36 111.1(7) . . ?
C37 C36 C35 114.7(10) . . ?
C38 C37 C36 110.1(14) . . ?
C37 C38 C39 114.4(12) . . ?
C40 C39 C38 110.6(14) . . ?
C37' C36' C35 114(2) . . ?
C38' C37' C36' 106(4) . . ?
C37' C38' C39' 110(4) . . ?
C40' C39' C38' 100.8(9) . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.077



_exptl_crystal_preparation       Luminescent
