# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_PPBA
_database_code_depnum_ccdc_archive 'CCDC 1876057'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.
2019-01-03 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          ?
_chemical_formula_moiety         'C40 H26'
_chemical_formula_sum            'C40 H26'
_chemical_formula_weight         506.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1800(5)
_cell_length_b                   24.6758(12)
_cell_length_c                   12.5032(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.3851(18)
_cell_angle_gamma                90
_cell_volume                     2766.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    6395
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            37384
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6311
_reflns_number_gt                5484
_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       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0567P)²+0.4641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6311
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_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 0.24487(13) 0.53560(5) 0.35890(9) 0.0178(2) Uani 1 1 d . . . . .
H1 H 0.3119 0.5647 0.3828 0.021 Uiso 1 1 calc R U . . .
C2 C 0.10729(13) 0.53631(5) 0.38346(9) 0.0207(2) Uani 1 1 d . . . . .
H2 H 0.0795 0.5657 0.4239 0.025 Uiso 1 1 calc R U . . .
C3 C 0.00514(13) 0.49328(5) 0.34892(10) 0.0216(3) Uani 1 1 d . . . . .
H3 H -0.0910 0.4943 0.3656 0.026 Uiso 1 1 calc R U . . .
C4 C 0.04443(12) 0.45068(5) 0.29206(9) 0.0194(2) Uani 1 1 d . . . . .
H4 H -0.0248 0.4221 0.2701 0.023 Uiso 1 1 calc R U . . .
C5 C 0.22906(12) 0.40450(4) 0.20466(9) 0.0163(2) Uani 1 1 d . . . . .
C6 C 0.41189(13) 0.36102(5) 0.11218(10) 0.0209(2) Uani 1 1 d . . . . .
H6 H 0.3468 0.3310 0.0924 0.025 Uiso 1 1 calc R U . . .
C7 C 0.54462(13) 0.36193(5) 0.08041(10) 0.0239(3) Uani 1 1 d . . . . .
H7 H 0.5710 0.3328 0.0387 0.029 Uiso 1 1 calc R U . . .
C8 C 0.64387(13) 0.40624(5) 0.10937(10) 0.0240(3) Uani 1 1 d . . . . .
H8 H 0.7358 0.4067 0.0861 0.029 Uiso 1 1 calc R U . . .
C9 C 0.60847(13) 0.44794(5) 0.17006(9) 0.0206(2) Uani 1 1 d . . . . .
H9 H 0.6770 0.4770 0.1897 0.025 Uiso 1 1 calc R U . . .
C10 C 0.42998(12) 0.49221(4) 0.26712(9) 0.0164(2) Uani 1 1 d . . . . .
C11 C 0.29086(12) 0.49205(4) 0.29793(9) 0.0164(2) Uani 1 1 d . . . . .
C12 C 0.18825(12) 0.44805(5) 0.26463(9) 0.0165(2) Uani 1 1 d . . . . .
C13 C 0.36825(12) 0.40434(5) 0.17480(9) 0.0175(2) Uani 1 1 d . . . . .
C14 C 0.46928(12) 0.44897(5) 0.20505(9) 0.0174(2) Uani 1 1 d . . . . .
C15 C -0.18644(12) 0.32935(5) -0.07679(9) 0.0188(2) Uani 1 1 d . . . . .
H15 H -0.2571 0.3018 -0.1035 0.023 Uiso 1 1 calc R U . . .
C16 C -0.18529(13) 0.37542(5) -0.13668(9) 0.0207(2) Uani 1 1 d . . . . .
H16 H -0.2544 0.3795 -0.2046 0.025 Uiso 1 1 calc R U . . .
C17 C -0.08138(13) 0.41751(5) -0.09830(10) 0.0221(3) Uani 1 1 d . . . . .
H17 H -0.0805 0.4493 -0.1411 0.026 Uiso 1 1 calc R U . . .
C18 C 0.01669(13) 0.41248(5) -0.00053(9) 0.0195(2) Uani 1 1 d . . . . .
H18 H 0.0847 0.4411 0.0246 0.023 Uiso 1 1 calc R U . . .
C19 C 0.12109(12) 0.35954(4) 0.16641(9) 0.0159(2) Uani 1 1 d . . . . .
C20 C 0.22604(13) 0.30543(5) 0.33169(9) 0.0202(2) Uani 1 1 d . . . . .
H20 H 0.2928 0.3340 0.3593 0.024 Uiso 1 1 calc R U . . .
C21 C 0.22965(13) 0.25881(5) 0.39066(10) 0.0224(3) Uani 1 1 d . . . . .
H21 H 0.2980 0.2554 0.4591 0.027 Uiso 1 1 calc R U . . .
C22 C 0.13200(13) 0.21540(5) 0.35050(10) 0.0206(2) Uani 1 1 d . . . . .
H22 H 0.1358 0.1830 0.3920 0.025 Uiso 1 1 calc R U . . .
C23 C 0.03272(12) 0.21988(5) 0.25275(9) 0.0190(2) Uani 1 1 d . . . . .
H23 H -0.0313 0.1903 0.2269 0.023 Uiso 1 1 calc R U . . .
C24 C 0.02286(12) 0.26823(5) 0.18827(9) 0.0170(2) Uani 1 1 d . . . . .
C25 C 0.12322(12) 0.31202(5) 0.22877(9) 0.0168(2) Uani 1 1 d . . . . .
C26 C 0.01935(12) 0.36481(4) 0.06529(9) 0.0163(2) Uani 1 1 d . . . . .
C27 C -0.08319(12) 0.32157(4) 0.02575(9) 0.0165(2) Uani 1 1 d . . . . .
C28 C 0.53510(12) 0.53873(5) 0.29745(9) 0.0174(2) Uani 1 1 d . . . . .
C29 C 0.62017(13) 0.54397(5) 0.40370(9) 0.0200(2) Uani 1 1 d . . . . .
H29 H 0.6092 0.5182 0.4579 0.024 Uiso 1 1 calc R U . . .
C30 C 0.72090(13) 0.58649(5) 0.43112(10) 0.0240(3) Uani 1 1 d . . . . .
H30 H 0.7787 0.5895 0.5036 0.029 Uiso 1 1 calc R U . . .
C31 C 0.73690(13) 0.62438(5) 0.35280(11) 0.0271(3) Uani 1 1 d . . . . .
H31 H 0.8054 0.6535 0.3714 0.032 Uiso 1 1 calc R U . . .
C32 C 0.65246(15) 0.61970(5) 0.24705(11) 0.0295(3) Uani 1 1 d . . . . .
H32 H 0.6629 0.6458 0.1933 0.035 Uiso 1 1 calc R U . . .
C33 C 0.55271(14) 0.57705(5) 0.21913(10) 0.0242(3) Uani 1 1 d . . . . .
H33 H 0.4961 0.5740 0.1463 0.029 Uiso 1 1 calc R U . . .
C34 C -0.18253(12) 0.22787(5) 0.04311(9) 0.0192(2) Uani 1 1 d . . . . .
C35 C -0.30346(13) 0.21521(5) 0.08975(10) 0.0230(3) Uani 1 1 d . . . . .
H35 H -0.3190 0.2351 0.1515 0.028 Uiso 1 1 calc R U . . .
C36 C -0.40151(14) 0.17380(5) 0.04672(11) 0.0269(3) Uani 1 1 d . . . . .
H36 H -0.4835 0.1655 0.0791 0.032 Uiso 1 1 calc R U . . .
C37 C -0.37988(14) 0.14461(5) -0.04328(11) 0.0285(3) Uani 1 1 d . . . . .
H37 H -0.4473 0.1165 -0.0729 0.034 Uiso 1 1 calc R U . . .
C38 C -0.25992(15) 0.15643(5) -0.08997(11) 0.0295(3) Uani 1 1 d . . . . .
H38 H -0.2448 0.1363 -0.1514 0.035 Uiso 1 1 calc R U . . .
C39 C -0.16131(14) 0.19781(5) -0.04696(10) 0.0257(3) Uani 1 1 d . . . . .
H39 H -0.0789 0.2056 -0.0792 0.031 Uiso 1 1 calc R U . . .
C40 C -0.07942(12) 0.27344(4) 0.08677(9) 0.0169(2) 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 1.3624(16) . ?
C1 C11 1.4325(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.4211(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3603(16) . ?
C3 H3 0.9500 . ?
C4 C12 1.4350(15) . ?
C4 H4 0.9500 . ?
C5 C13 1.4059(15) . ?
C5 C12 1.4064(15) . ?
C5 C19 1.4962(15) . ?
C6 C7 1.3604(16) . ?
C6 C13 1.4320(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.4196(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3587(17) . ?
C8 H8 0.9500 . ?
C9 C14 1.4369(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.4109(15) . ?
C10 C14 1.4112(16) . ?
C10 C28 1.4952(15) . ?
C11 C12 1.4393(15) . ?
C13 C14 1.4371(16) . ?
C15 C16 1.3625(16) . ?
C15 C27 1.4345(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.4221(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3595(16) . ?
C17 H17 0.9500 . ?
C18 C26 1.4328(16) . ?
C18 H18 0.9500 . ?
C19 C25 1.4060(16) . ?
C19 C26 1.4075(15) . ?
C20 C21 1.3630(17) . ?
C20 C25 1.4326(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.4177(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3633(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.4320(16) . ?
C23 H23 0.9500 . ?
C24 C40 1.4133(15) . ?
C24 C25 1.4397(16) . ?
C26 C27 1.4385(15) . ?
C27 C40 1.4081(16) . ?
C28 C29 1.3951(16) . ?
C28 C33 1.3953(16) . ?
C29 C30 1.3919(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.3844(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.3867(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.3895(17) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.3956(16) . ?
C34 C39 1.3966(17) . ?
C34 C40 1.4954(15) . ?
C35 C36 1.3915(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3837(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.3937(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

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 C11 121.52(11) . . ?
C2 C1 H1 119.2 . . ?
C11 C1 H1 119.2 . . ?
C1 C2 C3 120.34(11) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.30(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C12 121.36(11) . . ?
C3 C4 H4 119.3 . . ?
C12 C4 H4 119.3 . . ?
C13 C5 C12 120.33(10) . . ?
C13 C5 C19 119.38(10) . . ?
C12 C5 C19 120.20(10) . . ?
C7 C6 C13 121.36(11) . . ?
C7 C6 H6 119.3 . . ?
C13 C6 H6 119.3 . . ?
C6 C7 C8 120.28(11) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.57(11) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C14 121.21(11) . . ?
C8 C9 H9 119.4 . . ?
C14 C9 H9 119.4 . . ?
C11 C10 C14 120.08(10) . . ?
C11 C10 C28 120.38(10) . . ?
C14 C10 C28 119.53(10) . . ?
C10 C11 C1 122.04(10) . . ?
C10 C11 C12 119.85(10) . . ?
C1 C11 C12 118.07(10) . . ?
C5 C12 C4 121.73(10) . . ?
C5 C12 C11 119.87(10) . . ?
C4 C12 C11 118.39(10) . . ?
C5 C13 C6 121.60(10) . . ?
C5 C13 C14 119.99(10) . . ?
C6 C13 C14 118.39(10) . . ?
C10 C14 C9 121.98(10) . . ?
C10 C14 C13 119.84(10) . . ?
C9 C14 C13 118.18(10) . . ?
C16 C15 C27 121.42(11) . . ?
C16 C15 H15 119.3 . . ?
C27 C15 H15 119.3 . . ?
C15 C16 C17 120.50(11) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.25(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C26 121.18(11) . . ?
C17 C18 H18 119.4 . . ?
C26 C18 H18 119.4 . . ?
C25 C19 C26 120.19(10) . . ?
C25 C19 C5 120.77(10) . . ?
C26 C19 C5 119.02(10) . . ?
C21 C20 C25 121.11(11) . . ?
C21 C20 H20 119.4 . . ?
C25 C20 H20 119.4 . . ?
C20 C21 C22 120.39(11) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.44(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.44(11) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C40 C24 C23 122.07(10) . . ?
C40 C24 C25 119.96(10) . . ?
C23 C24 C25 117.96(10) . . ?
C19 C25 C20 121.40(10) . . ?
C19 C25 C24 119.94(10) . . ?
C20 C25 C24 118.65(10) . . ?
C19 C26 C18 121.20(10) . . ?
C19 C26 C27 119.96(10) . . ?
C18 C26 C27 118.84(10) . . ?
C40 C27 C15 122.13(10) . . ?
C40 C27 C26 120.08(10) . . ?
C15 C27 C26 117.78(10) . . ?
C29 C28 C33 118.69(11) . . ?
C29 C28 C10 120.77(10) . . ?
C33 C28 C10 120.52(10) . . ?
C30 C29 C28 120.73(11) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.04(11) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.72(11) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.41(12) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.42(11) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C35 C34 C39 118.62(11) . . ?
C35 C34 C40 120.91(10) . . ?
C39 C34 C40 120.45(10) . . ?
C36 C35 C34 120.62(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.15(12) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.90(11) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.11(12) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 120.59(12) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C27 C40 C24 119.84(10) . . ?
C27 C40 C34 119.76(10) . . ?
C24 C40 C34 120.40(10) . . ?

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
C11 C1 C2 C3 0.14(17) . . . . ?
C1 C2 C3 C4 0.73(17) . . . . ?
C2 C3 C4 C12 -0.52(17) . . . . ?
C13 C6 C7 C8 0.24(18) . . . . ?
C6 C7 C8 C9 0.72(19) . . . . ?
C7 C8 C9 C14 -1.07(18) . . . . ?
C14 C10 C11 C1 -178.65(10) . . . . ?
C28 C10 C11 C1 -0.19(16) . . . . ?
C14 C10 C11 C12 -0.86(16) . . . . ?
C28 C10 C11 C12 177.60(9) . . . . ?
C2 C1 C11 C10 176.65(10) . . . . ?
C2 C1 C11 C12 -1.18(16) . . . . ?
C13 C5 C12 C4 177.09(10) . . . . ?
C19 C5 C12 C4 0.72(16) . . . . ?
C13 C5 C12 C11 -1.52(16) . . . . ?
C19 C5 C12 C11 -177.89(10) . . . . ?
C3 C4 C12 C5 -179.17(11) . . . . ?
C3 C4 C12 C11 -0.54(16) . . . . ?
C10 C11 C12 C5 2.13(16) . . . . ?
C1 C11 C12 C5 -179.99(10) . . . . ?
C10 C11 C12 C4 -176.52(10) . . . . ?
C1 C11 C12 C4 1.35(15) . . . . ?
C12 C5 C13 C6 -178.93(10) . . . . ?
C19 C5 C13 C6 -2.53(16) . . . . ?
C12 C5 C13 C14 -0.34(16) . . . . ?
C19 C5 C13 C14 176.06(10) . . . . ?
C7 C6 C13 C5 177.79(11) . . . . ?
C7 C6 C13 C14 -0.82(17) . . . . ?
C11 C10 C14 C9 178.77(10) . . . . ?
C28 C10 C14 C9 0.30(16) . . . . ?
C11 C10 C14 C13 -1.00(16) . . . . ?
C28 C10 C14 C13 -179.47(10) . . . . ?
C8 C9 C14 C10 -179.32(11) . . . . ?
C8 C9 C14 C13 0.46(17) . . . . ?
C5 C13 C14 C10 1.62(16) . . . . ?
C6 C13 C14 C10 -179.75(10) . . . . ?
C5 C13 C14 C9 -178.16(10) . . . . ?
C6 C13 C14 C9 0.47(15) . . . . ?
C27 C15 C16 C17 -0.45(17) . . . . ?
C15 C16 C17 C18 -0.90(17) . . . . ?
C16 C17 C18 C26 0.80(17) . . . . ?
C13 C5 C19 C25 89.13(13) . . . . ?
C12 C5 C19 C25 -94.47(13) . . . . ?
C13 C5 C19 C26 -89.21(13) . . . . ?
C12 C5 C19 C26 87.19(13) . . . . ?
C25 C20 C21 C22 0.62(18) . . . . ?
C20 C21 C22 C23 -0.39(17) . . . . ?
C21 C22 C23 C24 -0.49(17) . . . . ?
C22 C23 C24 C40 179.95(10) . . . . ?
C22 C23 C24 C25 1.10(16) . . . . ?
C26 C19 C25 C20 179.68(10) . . . . ?
C5 C19 C25 C20 1.36(16) . . . . ?
C26 C19 C25 C24 1.07(16) . . . . ?
C5 C19 C25 C24 -177.25(10) . . . . ?
C21 C20 C25 C19 -178.61(11) . . . . ?
C21 C20 C25 C24 0.01(16) . . . . ?
C40 C24 C25 C19 -1.08(16) . . . . ?
C23 C24 C25 C19 177.79(10) . . . . ?
C40 C24 C25 C20 -179.73(10) . . . . ?
C23 C24 C25 C20 -0.85(15) . . . . ?
C25 C19 C26 C18 -178.99(10) . . . . ?
C5 C19 C26 C18 -0.64(16) . . . . ?
C25 C19 C26 C27 0.25(16) . . . . ?
C5 C19 C26 C27 178.60(9) . . . . ?
C17 C18 C26 C19 179.86(11) . . . . ?
C17 C18 C26 C27 0.61(16) . . . . ?
C16 C15 C27 C40 -177.72(11) . . . . ?
C16 C15 C27 C26 1.82(16) . . . . ?
C19 C26 C27 C40 -1.59(15) . . . . ?
C18 C26 C27 C40 177.67(10) . . . . ?
C19 C26 C27 C15 178.87(10) . . . . ?
C18 C26 C27 C15 -1.87(15) . . . . ?
C11 C10 C28 C29 77.23(14) . . . . ?
C14 C10 C28 C29 -104.30(13) . . . . ?
C11 C10 C28 C33 -104.38(13) . . . . ?
C14 C10 C28 C33 74.08(14) . . . . ?
C33 C28 C29 C30 -0.14(17) . . . . ?
C10 C28 C29 C30 178.28(10) . . . . ?
C28 C29 C30 C31 0.42(18) . . . . ?
C29 C30 C31 C32 -0.15(18) . . . . ?
C30 C31 C32 C33 -0.4(2) . . . . ?
C31 C32 C33 C28 0.7(2) . . . . ?
C29 C28 C33 C32 -0.41(18) . . . . ?
C10 C28 C33 C32 -178.83(11) . . . . ?
C39 C34 C35 C36 -0.56(18) . . . . ?
C40 C34 C35 C36 178.10(11) . . . . ?
C34 C35 C36 C37 0.00(18) . . . . ?
C35 C36 C37 C38 0.44(19) . . . . ?
C36 C37 C38 C39 -0.31(19) . . . . ?
C37 C38 C39 C34 -0.3(2) . . . . ?
C35 C34 C39 C38 0.68(18) . . . . ?
C40 C34 C39 C38 -177.98(11) . . . . ?
C15 C27 C40 C24 -178.90(10) . . . . ?
C26 C27 C40 C24 1.57(16) . . . . ?
C15 C27 C40 C34 1.80(16) . . . . ?
C26 C27 C40 C34 -177.73(10) . . . . ?
C23 C24 C40 C27 -179.08(10) . . . . ?
C25 C24 C40 C27 -0.25(16) . . . . ?
C23 C24 C40 C34 0.21(16) . . . . ?
C25 C24 C40 C34 179.04(10) . . . . ?
C35 C34 C40 C27 -108.06(13) . . . . ?
C39 C34 C40 C27 70.57(15) . . . . ?
C35 C34 C40 C24 72.64(15) . . . . ?
C39 C34 C40 C24 -108.72(13) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.041



