# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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_aab10
_database_code_depnum_ccdc_archive 'CCDC 1408969'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,4-Di(tetrabenzo[a,c,g,i]fluorenemethyl)benzene
_chemical_name_common            
1,4-Di(17-H-tetrabenzo[a,c,g,i]fluorenemethyl)benzene
_chemical_melting_point          -
_chemical_formula_moiety         C90H90O2
_chemical_formula_sum            'C45 H45 O'
_chemical_formula_weight         601.81

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'
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                   9.6555(4)
_cell_length_b                   10.5975(5)
_cell_length_c                   18.1996(8)
_cell_angle_alpha                86.088(2)
_cell_angle_beta                 85.130(2)
_cell_angle_gamma                68.108(2)
_cell_volume                     1720.38(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4905
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.75

_exptl_crystal_description       Square
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27453
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.124
_diffrn_reflns_theta_max         27.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7415
_reflns_number_gt                3942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+0.6535P] 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         7415
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.5417(3) 1.2747(3) 0.63747(14) 0.0480(7) Uani 1 1 d . . . . .
H1 H 0.5026 1.2145 0.6210 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5253(3) 1.3012(3) 0.71102(15) 0.0614(8) Uani 1 1 d . . . . .
H2 H 0.4750 1.2596 0.7441 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5843(4) 1.3907(3) 0.73583(16) 0.0663(9) Uani 1 1 d . . . . .
H3 H 0.5742 1.4081 0.7858 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6567(3) 1.4532(3) 0.68773(15) 0.0538(7) Uani 1 1 d . . . . .
H4 H 0.6947 1.5130 0.7056 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6755(3) 1.4295(2) 0.61160(13) 0.0407(6) Uani 1 1 d . . . . .
C6 C 0.7425(2) 1.5022(2) 0.55804(13) 0.0390(6) Uani 1 1 d . . . . .
C7 C 0.7922(3) 1.6019(3) 0.58046(15) 0.0482(7) Uani 1 1 d . . . . .
H7 H 0.7929 1.6139 0.6306 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8396(3) 1.6815(3) 0.53000(16) 0.0545(7) Uani 1 1 d . . . . .
H8 H 0.8746 1.7450 0.5460 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8356(3) 1.6677(3) 0.45510(17) 0.0535(7) Uani 1 1 d . . . . .
H9 H 0.8625 1.7253 0.4210 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7918(3) 1.5690(3) 0.43141(15) 0.0448(6) Uani 1 1 d . . . . .
H10 H 0.7888 1.5608 0.3811 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7511(2) 1.4795(2) 0.48195(13) 0.0361(6) Uani 1 1 d . . . . .
C12 C 0.7079(2) 1.3714(2) 0.45918(12) 0.0352(5) Uani 1 1 d . . . . .
C13 C 0.7119(2) 1.3174(2) 0.38575(12) 0.0352(5) Uani 1 1 d . . . . .
C14 C 0.7934(3) 1.3225(2) 0.31578(13) 0.0398(6) Uani 1 1 d . . . . .
C15 C 0.9238(3) 1.3533(3) 0.30958(15) 0.0509(7) Uani 1 1 d . . . . .
H15 H 0.9564 1.3768 0.3514 0.061 Uiso 1 1 calc R U . . .
C16 C 1.0037(4) 1.3496(4) 0.24341(17) 0.0703(9) Uani 1 1 d . . . . .
H16 H 1.0900 1.3696 0.2407 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9556(4) 1.3160(4) 0.18028(18) 0.0808(11) Uani 1 1 d . . . . .
H17 H 1.0068 1.3179 0.1348 0.097 Uiso 1 1 calc R U . . .
C18 C 0.8330(4) 1.2804(4) 0.18522(16) 0.0705(9) Uani 1 1 d . . . . .
H18 H 0.8035 1.2557 0.1428 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7503(3) 1.2798(3) 0.25227(13) 0.0473(6) Uani 1 1 d . . . . .
C20 C 0.6313(3) 1.2258(3) 0.25866(14) 0.0461(6) Uani 1 1 d . . . . .
C21 C 0.5704(4) 1.1971(3) 0.19769(16) 0.0656(8) Uani 1 1 d . . . . .
H21 H 0.6007 1.2204 0.1505 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4681(4) 1.1361(4) 0.20541(19) 0.0781(10) Uani 1 1 d . . . . .
H22 H 0.4288 1.1193 0.1639 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4225(4) 1.0991(3) 0.27485(19) 0.0691(9) Uani 1 1 d . . . . .
H23 H 0.3555 1.0543 0.2799 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4762(3) 1.1286(3) 0.33624(16) 0.0531(7) Uani 1 1 d . . . . .
H24 H 0.4439 1.1048 0.3829 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5793(3) 1.1941(2) 0.32973(13) 0.0397(6) Uani 1 1 d . . . . .
C26 C 0.6256(2) 1.2392(2) 0.39225(13) 0.0356(5) Uani 1 1 d . . . . .
C27 C 0.5900(2) 1.2111(2) 0.47219(13) 0.0372(6) Uani 1 1 d . . . . .
H27 H 0.4823 1.2326 0.4817 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6374(2) 1.3096(2) 0.50955(13) 0.0352(5) Uani 1 1 d . . . . .
C29 C 0.6167(2) 1.3370(2) 0.58631(13) 0.0380(6) Uani 1 1 d . . . . .
C30 C 0.6802(3) 1.0590(2) 0.49522(14) 0.0416(6) Uani 1 1 d . . . . .
H30A H 0.6422 1.0391 0.5439 0.050 Uiso 1 1 calc R U . . .
H30B H 0.6636 1.0005 0.4610 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8463(3) 1.0257(2) 0.49649(13) 0.0368(6) Uani 1 1 d . . . . .
C32 C 0.9048(3) 1.0411(2) 0.56078(13) 0.0395(6) Uani 1 1 d . . . . .
H32 H 0.8407 1.0682 0.6027 0.047 Uiso 1 1 calc R U . . .
C33 C 0.9448(3) 0.9825(2) 0.43503(12) 0.0369(6) Uani 1 1 d . . . . .
C34 C 0.9819(4) 0.9089(3) 0.31037(16) 0.0702(9) Uani 1 1 d . . . . .
H34A H 1.0680 0.8307 0.3248 0.084 Uiso 1 1 calc R U . . .
H34B H 1.0169 0.9775 0.2870 0.084 Uiso 1 1 calc R U . . .
C35 C 0.8944(4) 0.8675(4) 0.25710(18) 0.0973(13) Uani 1 1 d . . . . .
H35A H 0.8585 0.8004 0.2817 0.117 Uiso 1 1 calc R U . . .
H35B H 0.8079 0.9465 0.2440 0.117 Uiso 1 1 calc R U . . .
C36 C 0.9826(5) 0.8116(5) 0.1904(2) 0.1181(16) Uani 1 1 d . . . . .
H36A H 1.0711 0.7353 0.2043 0.142 Uiso 1 1 calc R U . . .
H36B H 1.0157 0.8803 0.1656 0.142 Uiso 1 1 calc R U . . .
C37 C 0.9037(5) 0.7638(5) 0.1361(3) 0.1195(16) Uani 1 1 d . . . . .
H37A H 0.8733 0.6926 0.1597 0.143 Uiso 1 1 calc R U . . .
H37B H 0.8142 0.8390 0.1222 0.143 Uiso 1 1 calc R U . . .
C38 C 1.0025(5) 0.7105(5) 0.0676(2) 0.1147(15) Uani 1 1 d . . . . .
H38A H 0.9421 0.6962 0.0315 0.138 Uiso 1 1 calc R U . . .
H38B H 1.0395 0.7797 0.0470 0.138 Uiso 1 1 calc R U . . .
C39 C 1.1328(5) 0.5813(4) 0.0792(2) 0.0991(13) Uani 1 1 d . . . . .
H39A H 1.0967 0.5150 0.1047 0.119 Uiso 1 1 calc R U . . .
H39B H 1.1987 0.5983 0.1113 0.119 Uiso 1 1 calc R U . . .
C40 C 1.2228(5) 0.5201(4) 0.0099(2) 0.0962(12) Uani 1 1 d . . . . .
H40A H 1.1560 0.5071 -0.0232 0.115 Uiso 1 1 calc R U . . .
H40B H 1.2629 0.5847 -0.0143 0.115 Uiso 1 1 calc R U . . .
C41 C 1.3474(5) 0.3892(4) 0.0211(3) 0.1082(14) Uani 1 1 d . . . . .
H41A H 1.3068 0.3258 0.0465 0.130 Uiso 1 1 calc R U . . .
H41B H 1.4144 0.4032 0.0537 0.130 Uiso 1 1 calc R U . . .
C42 C 1.4373(6) 0.3241(5) -0.0461(3) 0.1194(16) Uani 1 1 d . . . . .
H42A H 1.4789 0.3863 -0.0720 0.143 Uiso 1 1 calc R U . . .
H42B H 1.3722 0.3073 -0.0787 0.143 Uiso 1 1 calc R U . . .
C43 C 1.5663(7) 0.1882(6) -0.0281(3) 0.1367(18) Uani 1 1 d . . . . .
H43A H 1.6341 0.2066 0.0022 0.164 Uiso 1 1 calc R U . . .
H43B H 1.5247 0.1289 0.0008 0.164 Uiso 1 1 calc R U . . .
C44 C 1.6465(8) 0.1209(7) -0.0890(4) 0.165(2) Uani 1 1 d . . . . .
H44A H 1.6871 0.1801 -0.1187 0.198 Uiso 1 1 calc R U . . .
H44B H 1.5803 0.0991 -0.1187 0.198 Uiso 1 1 calc R U . . .
C45 C 1.7740(7) -0.0096(6) -0.0674(4) 0.171(3) Uani 1 1 d . . . . .
H45A H 1.8429 0.0122 -0.0405 0.257 Uiso 1 1 calc R U . . .
H45B H 1.8249 -0.0559 -0.1111 0.257 Uiso 1 1 calc R U . . .
H45C H 1.7343 -0.0674 -0.0369 0.257 Uiso 1 1 calc R U . . .
O1 O 0.8847(2) 0.96175(18) 0.37327(9) 0.0530(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 C2 1.370(4) . ?
C1 C29 1.409(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(4) . ?
C4 H4 0.9300 . ?
C5 C29 1.420(4) . ?
C5 C6 1.458(3) . ?
C6 C7 1.409(3) . ?
C6 C11 1.412(3) . ?
C7 C8 1.370(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.452(3) . ?
C12 C28 1.371(3) . ?
C12 C13 1.481(3) . ?
C13 C26 1.371(3) . ?
C13 C14 1.448(3) . ?
C14 C15 1.408(3) . ?
C14 C19 1.417(3) . ?
C15 C16 1.368(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.456(4) . ?
C20 C21 1.400(4) . ?
C20 C25 1.412(3) . ?
C21 C22 1.361(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.404(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.429(3) . ?
C26 C27 1.502(3) . ?
C27 C28 1.505(3) . ?
C27 C30 1.568(3) . ?
C27 H27 0.9800 . ?
C28 C29 1.429(3) . ?
C30 C31 1.510(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.386(3) . ?
C31 C33 1.389(3) . ?
C32 C33 1.387(3) 2_776 ?
C32 H32 0.9300 . ?
C33 O1 1.374(3) . ?
C33 C32 1.387(3) 2_776 ?
C34 O1 1.420(3) . ?
C34 C35 1.523(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.447(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.517(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.507(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.492(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.508(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.474(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.488(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.549(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.374(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.524(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 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
C2 C1 C29 121.3(3) . . ?
C2 C1 H1 119.4 . . ?
C29 C1 H1 119.4 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C29 117.6(2) . . ?
C4 C5 C6 123.0(2) . . ?
C29 C5 C6 119.2(2) . . ?
C7 C6 C11 118.5(2) . . ?
C7 C6 C5 120.9(2) . . ?
C11 C6 C5 120.5(2) . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 118.3(2) . . ?
C6 C11 C12 118.5(2) . . ?
C10 C11 C12 123.1(2) . . ?
C28 C12 C11 119.7(2) . . ?
C28 C12 C13 108.3(2) . . ?
C11 C12 C13 131.7(2) . . ?
C26 C13 C14 118.3(2) . . ?
C26 C13 C12 107.6(2) . . ?
C14 C13 C12 133.9(2) . . ?
C15 C14 C19 118.3(2) . . ?
C15 C14 C13 122.7(2) . . ?
C19 C14 C13 118.6(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 118.3(3) . . ?
C18 C19 C20 121.3(2) . . ?
C14 C19 C20 120.1(2) . . ?
C21 C20 C25 118.0(2) . . ?
C21 C20 C19 123.3(3) . . ?
C25 C20 C19 118.6(2) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 119.0(2) . . ?
C24 C25 C26 122.4(2) . . ?
C20 C25 C26 118.4(2) . . ?
C13 C26 C25 122.6(2) . . ?
C13 C26 C27 110.3(2) . . ?
C25 C26 C27 127.1(2) . . ?
C26 C27 C28 101.81(19) . . ?
C26 C27 C30 110.54(19) . . ?
C28 C27 C30 112.76(19) . . ?
C26 C27 H27 110.5 . . ?
C28 C27 H27 110.5 . . ?
C30 C27 H27 110.5 . . ?
C12 C28 C29 122.8(2) . . ?
C12 C28 C27 110.4(2) . . ?
C29 C28 C27 126.8(2) . . ?
C1 C29 C5 119.2(2) . . ?
C1 C29 C28 122.4(2) . . ?
C5 C29 C28 118.4(2) . . ?
C31 C30 C27 113.49(19) . . ?
C31 C30 H30A 108.9 . . ?
C27 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C27 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C33 117.7(2) . . ?
C32 C31 C30 119.5(2) . . ?
C33 C31 C30 122.8(2) . . ?
C31 C32 C33 122.5(2) . 2_776 ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 2_776 . ?
O1 C33 C32 123.9(2) . 2_776 ?
O1 C33 C31 116.3(2) . . ?
C32 C33 C31 119.8(2) 2_776 . ?
O1 C34 C35 107.8(3) . . ?
O1 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O1 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.5 . . ?
C36 C35 C34 112.9(3) . . ?
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 115.6(4) . . ?
C35 C36 H36A 108.4 . . ?
C37 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
C37 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 C36 111.9(4) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 115.0(4) . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 C40 115.1(4) . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C39 115.1(4) . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 116.8(4) . . ?
C40 C41 H41A 108.1 . . ?
C42 C41 H41A 108.1 . . ?
C40 C41 H41B 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 112.6(4) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 114.4(5) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 111.7(6) . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 O1 C34 118.7(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
C29 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C29 -0.3(4) . . . . ?
C3 C4 C5 C6 175.3(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C29 C5 C6 C7 175.4(2) . . . . ?
C4 C5 C6 C11 -176.6(2) . . . . ?
C29 C5 C6 C11 -1.1(3) . . . . ?
C11 C6 C7 C8 4.0(4) . . . . ?
C5 C6 C7 C8 -172.5(2) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C7 C8 C9 C10 -3.6(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C7 C6 C11 C10 -7.7(3) . . . . ?
C5 C6 C11 C10 168.8(2) . . . . ?
C7 C6 C11 C12 176.5(2) . . . . ?
C5 C6 C11 C12 -7.0(3) . . . . ?
C9 C10 C11 C6 6.1(3) . . . . ?
C9 C10 C11 C12 -178.4(2) . . . . ?
C6 C11 C12 C28 10.7(3) . . . . ?
C10 C11 C12 C28 -164.9(2) . . . . ?
C6 C11 C12 C13 -176.1(2) . . . . ?
C10 C11 C12 C13 8.3(4) . . . . ?
C28 C12 C13 C26 8.3(2) . . . . ?
C11 C12 C13 C26 -165.5(2) . . . . ?
C28 C12 C13 C14 -166.0(2) . . . . ?
C11 C12 C13 C14 20.2(4) . . . . ?
C26 C13 C14 C15 -155.3(2) . . . . ?
C12 C13 C14 C15 18.5(4) . . . . ?
C26 C13 C14 C19 17.3(3) . . . . ?
C12 C13 C14 C19 -168.8(2) . . . . ?
C19 C14 C15 C16 3.4(4) . . . . ?
C13 C14 C15 C16 176.1(3) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 -3.2(6) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C14 2.3(5) . . . . ?
C17 C18 C19 C20 -172.3(3) . . . . ?
C15 C14 C19 C18 -4.8(4) . . . . ?
C13 C14 C19 C18 -177.7(2) . . . . ?
C15 C14 C19 C20 169.9(2) . . . . ?
C13 C14 C19 C20 -3.0(4) . . . . ?
C18 C19 C20 C21 -13.5(4) . . . . ?
C14 C19 C20 C21 172.0(3) . . . . ?
C18 C19 C20 C25 163.3(3) . . . . ?
C14 C19 C20 C25 -11.2(4) . . . . ?
C25 C20 C21 C22 -2.4(5) . . . . ?
C19 C20 C21 C22 174.4(3) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 2.5(5) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C23 C24 C25 C20 -2.0(4) . . . . ?
C23 C24 C25 C26 173.3(3) . . . . ?
C21 C20 C25 C24 3.7(4) . . . . ?
C19 C20 C25 C24 -173.3(2) . . . . ?
C21 C20 C25 C26 -171.8(2) . . . . ?
C19 C20 C25 C26 11.2(3) . . . . ?
C14 C13 C26 C25 -17.9(3) . . . . ?
C12 C13 C26 C25 166.8(2) . . . . ?
C14 C13 C26 C27 162.32(19) . . . . ?
C12 C13 C26 C27 -13.0(2) . . . . ?
C24 C25 C26 C13 -171.9(2) . . . . ?
C20 C25 C26 C13 3.4(3) . . . . ?
C24 C25 C26 C27 7.9(4) . . . . ?
C20 C25 C26 C27 -176.8(2) . . . . ?
C13 C26 C27 C28 12.4(2) . . . . ?
C25 C26 C27 C28 -167.4(2) . . . . ?
C13 C26 C27 C30 -107.7(2) . . . . ?
C25 C26 C27 C30 72.5(3) . . . . ?
C11 C12 C28 C29 -6.4(3) . . . . ?
C13 C12 C28 C29 178.94(19) . . . . ?
C11 C12 C28 C27 174.45(19) . . . . ?
C13 C12 C28 C27 -0.2(2) . . . . ?
C26 C27 C28 C12 -7.0(2) . . . . ?
C30 C27 C28 C12 111.5(2) . . . . ?
C26 C27 C28 C29 173.9(2) . . . . ?
C30 C27 C28 C29 -67.7(3) . . . . ?
C2 C1 C29 C5 -0.3(4) . . . . ?
C2 C1 C29 C28 179.0(2) . . . . ?
C4 C5 C29 C1 0.6(3) . . . . ?
C6 C5 C29 C1 -175.1(2) . . . . ?
C4 C5 C29 C28 -178.7(2) . . . . ?
C6 C5 C29 C28 5.5(3) . . . . ?
C12 C28 C29 C1 178.8(2) . . . . ?
C27 C28 C29 C1 -2.1(3) . . . . ?
C12 C28 C29 C5 -1.8(3) . . . . ?
C27 C28 C29 C5 177.2(2) . . . . ?
C26 C27 C30 C31 68.9(3) . . . . ?
C28 C27 C30 C31 -44.3(3) . . . . ?
C27 C30 C31 C32 89.6(3) . . . . ?
C27 C30 C31 C33 -88.9(3) . . . . ?
C33 C31 C32 C33 1.2(4) . . . 2_776 ?
C30 C31 C32 C33 -177.4(2) . . . 2_776 ?
C32 C31 C33 O1 176.90(19) . . . . ?
C30 C31 C33 O1 -4.5(3) . . . . ?
C32 C31 C33 C32 -1.2(4) . . . 2_776 ?
C30 C31 C33 C32 177.4(2) . . . 2_776 ?
O1 C34 C35 C36 -179.9(3) . . . . ?
C34 C35 C36 C37 178.0(4) . . . . ?
C35 C36 C37 C38 178.6(4) . . . . ?
C36 C37 C38 C39 67.9(6) . . . . ?
C37 C38 C39 C40 174.0(4) . . . . ?
C38 C39 C40 C41 -177.3(4) . . . . ?
C39 C40 C41 C42 178.9(4) . . . . ?
C40 C41 C42 C43 179.3(4) . . . . ?
C41 C42 C43 C44 176.4(5) . . . . ?
C42 C43 C44 C45 178.5(5) . . . . ?
C32 C33 O1 C34 2.1(4) 2_776 . . . ?
C31 C33 O1 C34 -175.9(2) . . . . ?
C35 C34 O1 C33 168.0(2) . . . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.049


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-Methanol'
_chemical_compound_source        syntheised
_exptl_crystal_preparation       Luminescent
