# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Me8CPPA
_database_code_depnum_ccdc_archive 'CCDC 2101753'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ABSMU01_Me8CPPA             
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: The reported absorption coefficient includes disordered
solvent removed by SQUEEZE, which is not included in the model.
;
_vrf_DENSD01_Me8CPPA             
;
PROBLEM: The ratio of the submitted crystal density and that
RESPONSE: The reported density includes disordered
solvent removed by SQUEEZE, which is not included in the model.
;
_vrf_PLAT046_Me8CPPA             
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      0.866 Check 
RESPONSE: The reported density includes disordered
solvent removed by SQUEEZE, which is not included in the model.
;

# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H48'
_chemical_formula_sum            'C72 H48'
_chemical_formula_weight         913.10

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   14.9047(3)
_cell_length_b                   37.0591(10)
_cell_length_c                   12.6785(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7003.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    6338
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      68.04
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             2420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.462
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42553
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         68.330
_diffrn_reflns_theta_full        67.684
_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             6525
_reflns_number_gt                4987
_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.
 
 Structure factors included contributions from the .fab file.
Disordered solvent was removed using SQUEEZE, and refinement was
vs. the SQUEEZED data. Electrons removed correspond to ca. 10
molecules of toluene per unit cell, or 2.5 per macrocycle. These
electrons are included in the density, F000, etc., but are not
in the formula or FW. Pentane solvent may also be present.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+2.1715P] 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         6525
_refine_ls_number_parameters     340
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.061
_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 0.55888(19) 0.26613(6) 1.10281(16) 0.0644(7) Uani 1 1 d . . . . .
C2 C 0.55257(19) 0.30398(6) 1.08010(17) 0.0611(6) Uani 1 1 d . . . . .
C3 C 0.62567(16) 0.32197(6) 1.03556(18) 0.0578(6) Uani 1 1 d D . . . .
H3 H 0.683419 0.311123 1.034809 0.069 Uiso 0.438(6) 1 calc R U P A 2
C4 C 0.61252(16) 0.35586(6) 0.99256(17) 0.0535(5) Uani 1 1 d . . . . .
H4 H 0.661797 0.368226 0.961703 0.064 Uiso 1 1 calc R U . . .
C5 C 0.52820(15) 0.37222(5) 0.99366(15) 0.0476(5) Uani 1 1 d . . . . .
C6 C 0.45715(18) 0.35517(6) 1.04627(17) 0.0589(6) Uani 1 1 d . . . . .
H6 H 0.400796 0.366973 1.052180 0.071 Uiso 1 1 calc R U . . .
C7 C 0.46876(19) 0.32127(6) 1.08957(18) 0.0654(7) Uani 1 1 d D . . . .
H7 H 0.420684 0.309728 1.125379 0.078 Uiso 0.562(6) 1 calc R U P A 1
C8 C 0.50947(14) 0.40257(5) 0.92755(15) 0.0454(5) Uani 1 1 d . . . . .
C9 C 0.48866(13) 0.42309(5) 0.85864(15) 0.0422(4) Uani 1 1 d . . . . .
C10 C 0.45706(13) 0.44058(5) 0.76471(14) 0.0384(4) Uani 1 1 d . . . . .
C11 C 0.36534(12) 0.44046(5) 0.74313(15) 0.0406(4) Uani 1 1 d . . . . .
H11 H 0.324864 0.433013 0.796767 0.049 Uiso 1 1 calc R U . . .
C12 C 0.33127(12) 0.45080(5) 0.64626(15) 0.0381(4) Uani 1 1 d . . . . .
C13 C 0.39237(12) 0.46200(5) 0.56787(14) 0.0358(4) Uani 1 1 d . . . . .
C14 C 0.48399(12) 0.46363(5) 0.59051(15) 0.0395(4) Uani 1 1 d . . . . .
H14 H 0.524628 0.471813 0.537968 0.047 Uiso 1 1 calc R U . . .
C15 C 0.51631(12) 0.45352(5) 0.68818(15) 0.0393(4) Uani 1 1 d . . . . .
H15 H 0.578571 0.455349 0.703270 0.047 Uiso 1 1 calc R U . . .
C16 C 0.36025(12) 0.46858(5) 0.46342(15) 0.0386(4) Uani 1 1 d . . . . .
C17 C 0.33126(12) 0.46979(5) 0.37517(15) 0.0402(4) Uani 1 1 d . . . . .
C18 C 0.29896(12) 0.46495(5) 0.26987(15) 0.0394(4) Uani 1 1 d . . . . .
C19 C 0.20640(12) 0.46183(5) 0.24945(15) 0.0407(4) Uani 1 1 d . . . . .
C20 C 0.17911(12) 0.45075(5) 0.15048(15) 0.0417(4) Uani 1 1 d . . . . .
H20 H 0.116782 0.448707 0.135972 0.050 Uiso 1 1 calc R U . . .
C21 C 0.24081(13) 0.44250(5) 0.07129(15) 0.0403(4) Uani 1 1 d . . . . .
C22 C 0.33242(13) 0.44836(5) 0.08966(15) 0.0434(4) Uani 1 1 d . . . . .
H22 H 0.374832 0.444728 0.034739 0.052 Uiso 1 1 calc R U . . .
C23 C 0.36042(13) 0.45943(5) 0.18807(15) 0.0442(5) Uani 1 1 d . . . . .
H23 H 0.422490 0.463386 0.200560 0.053 Uiso 1 1 calc R U . . .
C24 C 0.21366(13) 0.42330(5) -0.02160(15) 0.0418(4) Uani 1 1 d . . . . .
C25 C 0.19553(13) 0.40172(5) -0.08902(15) 0.0416(4) Uani 1 1 d . . . . .
C26 C 0.18271(12) 0.37108(5) -0.15629(15) 0.0402(4) Uani 1 1 d . . . . .
C27 C 0.09741(12) 0.35889(5) -0.18545(15) 0.0409(4) Uani 1 1 d . . . . .
H27 H 0.046844 0.373838 -0.172289 0.049 Uiso 1 1 calc R U . . .
C28 C 0.08469(12) 0.32572(5) -0.23285(15) 0.0410(4) Uani 1 1 d . . . . .
C29 C 0.15955(13) 0.30373(5) -0.25095(16) 0.0433(4) Uani 1 1 d . . . . .
C30 C 0.24555(13) 0.31722(6) -0.22955(19) 0.0536(5) Uani 1 1 d . . . . .
H30 H 0.296671 0.303139 -0.247131 0.064 Uiso 1 1 calc R U . . .
C31 C 0.25700(14) 0.35027(6) -0.18384(18) 0.0526(5) Uani 1 1 d . . . . .
H31 H 0.315794 0.359101 -0.170783 0.063 Uiso 1 1 calc R U . . .
C32 C 0.15141(13) 0.26623(5) -0.27649(15) 0.0439(4) Uani 1 1 d . . . . .
C33 C 0.7209(3) 0.30500(12) 1.0276(4) 0.0734(16) Uani 0.562(6) 1 d D . P A 1
H33A H 0.761258 0.321798 0.991293 0.110 Uiso 0.562(6) 1 calc R U P A 1
H33B H 0.717599 0.282364 0.987774 0.110 Uiso 0.562(6) 1 calc R U P A 1
H33C H 0.743914 0.300139 1.098572 0.110 Uiso 0.562(6) 1 calc R U P A 1
C33A C 0.3825(4) 0.30362(17) 1.1331(7) 0.100(3) Uani 0.438(6) 1 d D . P A 2
H33D H 0.336834 0.322233 1.144609 0.150 Uiso 0.438(6) 1 calc R U P A 2
H33E H 0.395893 0.291568 1.200092 0.150 Uiso 0.438(6) 1 calc R U P A 2
H33F H 0.360068 0.285864 1.082275 0.150 Uiso 0.438(6) 1 calc R U P A 2
C34 C 0.23285(13) 0.44845(6) 0.62272(17) 0.0479(5) Uani 1 1 d . . . . .
H34A H 0.201335 0.438447 0.683936 0.072 Uiso 1 1 calc R U . . .
H34B H 0.223363 0.432751 0.561524 0.072 Uiso 1 1 calc R U . . .
H34C H 0.209544 0.472606 0.607320 0.072 Uiso 1 1 calc R U . . .
C35 C 0.13870(13) 0.46806(6) 0.33608(17) 0.0515(5) Uani 1 1 d . . . . .
H35A H 0.081152 0.475153 0.304966 0.077 Uiso 1 1 calc R U . . .
H35B H 0.160114 0.487279 0.382810 0.077 Uiso 1 1 calc R U . . .
H35C H 0.130866 0.445781 0.376702 0.077 Uiso 1 1 calc R U . . .
C36 C -0.00792(13) 0.31252(6) -0.26100(19) 0.0537(5) Uani 1 1 d . . . . .
H36A H -0.052447 0.330536 -0.239517 0.080 Uiso 1 1 calc R U . . .
H36B H -0.019807 0.289722 -0.224411 0.080 Uiso 1 1 calc R U . . .
H36C H -0.011709 0.308722 -0.337361 0.080 Uiso 1 1 calc R U . . .


_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 C1 1.196(4) 7_565 ?
C1 C2 1.435(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.409(4) . ?
C3 C4 1.383(3) . ?
C3 C33 1.556(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 C8 1.430(3) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C33A 1.544(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.199(3) . ?
C9 C10 1.435(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(2) . ?
C12 C34 1.499(3) . ?
C13 C14 1.397(3) . ?
C13 C16 1.429(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.200(3) . ?
C17 C18 1.430(3) . ?
C18 C23 1.399(3) . ?
C18 C19 1.408(3) . ?
C19 C20 1.381(3) . ?
C19 C35 1.509(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(3) . ?
C21 C24 1.434(3) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.202(3) . ?
C25 C26 1.433(3) . ?
C26 C31 1.394(3) . ?
C26 C27 1.399(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(3) . ?
C28 C36 1.507(3) . ?
C29 C30 1.402(3) . ?
C29 C32 1.432(3) . ?
C30 C31 1.366(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C32 1.203(4) 7_565 ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C1 C1 C2 167.81(12) 7_565 . ?
C3 C2 C7 120.6(2) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 119.0(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 C33 118.1(3) . . ?
C2 C3 C33 123.0(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 C8 120.76(19) . . ?
C6 C5 C8 119.1(2) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 119.4(2) . . ?
C6 C7 C33A 115.0(3) . . ?
C2 C7 C33A 125.2(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C9 C8 C5 167.5(2) . . ?
C8 C9 C10 167.4(2) . . ?
C11 C10 C15 118.99(17) . . ?
C11 C10 C9 118.89(17) . . ?
C15 C10 C9 121.59(17) . . ?
C12 C11 C10 122.23(17) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 118.05(16) . . ?
C11 C12 C34 121.31(17) . . ?
C13 C12 C34 120.57(17) . . ?
C14 C13 C12 119.95(17) . . ?
C14 C13 C16 120.69(16) . . ?
C12 C13 C16 119.14(16) . . ?
C15 C14 C13 120.90(17) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 119.72(17) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C17 C16 C13 172.2(2) . . ?
C16 C17 C18 170.6(2) . . ?
C23 C18 C19 119.55(17) . . ?
C23 C18 C17 119.34(17) . . ?
C19 C18 C17 120.76(17) . . ?
C20 C19 C18 118.67(17) . . ?
C20 C19 C35 120.63(17) . . ?
C18 C19 C35 120.57(17) . . ?
C19 C20 C21 121.64(17) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 119.23(17) . . ?
C20 C21 C24 120.91(17) . . ?
C22 C21 C24 119.21(18) . . ?
C23 C22 C21 119.43(18) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C18 121.10(18) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C25 C24 C21 167.9(2) . . ?
C24 C25 C26 168.8(2) . . ?
C31 C26 C27 118.49(18) . . ?
C31 C26 C25 118.80(17) . . ?
C27 C26 C25 122.30(17) . . ?
C28 C27 C26 121.80(18) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.67(17) . . ?
C27 C28 C36 121.16(17) . . ?
C29 C28 C36 120.13(17) . . ?
C28 C29 C30 119.28(18) . . ?
C28 C29 C32 122.29(17) . . ?
C30 C29 C32 117.85(18) . . ?
C31 C30 C29 121.07(19) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C26 120.22(19) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C32 C32 C29 166.03(11) 7_565 . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C33A H33D 109.5 . . ?
C7 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C7 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C12 C34 H34A 109.5 . . ?
C12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C19 C35 H35A 109.5 . . ?
C19 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C19 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C1 C1 C2 C3 -87.5(8) 7_565 . . . ?
C1 C1 C2 C7 83.9(8) 7_565 . . . ?
C7 C2 C3 C4 -5.6(3) . . . . ?
C1 C2 C3 C4 165.6(2) . . . . ?
C7 C2 C3 C33 177.1(3) . . . . ?
C1 C2 C3 C33 -11.7(4) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C33 C3 C4 C5 177.8(3) . . . . ?
C3 C4 C5 C6 4.8(3) . . . . ?
C3 C4 C5 C8 -164.4(2) . . . . ?
C4 C5 C6 C7 -4.9(3) . . . . ?
C8 C5 C6 C7 164.5(2) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C5 C6 C7 C33A -172.8(4) . . . . ?
C3 C2 C7 C6 5.5(3) . . . . ?
C1 C2 C7 C6 -165.8(2) . . . . ?
C3 C2 C7 C33A 177.4(4) . . . . ?
C1 C2 C7 C33A 6.1(5) . . . . ?
C4 C5 C8 C9 90.6(10) . . . . ?
C6 C5 C8 C9 -78.6(10) . . . . ?
C5 C8 C9 C10 5.0(18) . . . . ?
C8 C9 C10 C11 66.3(10) . . . . ?
C8 C9 C10 C15 -105.2(9) . . . . ?
C15 C10 C11 C12 3.7(3) . . . . ?
C9 C10 C11 C12 -168.08(17) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C12 C34 176.46(18) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C34 C12 C13 C14 -179.20(17) . . . . ?
C11 C12 C13 C16 172.41(17) . . . . ?
C34 C12 C13 C16 -4.5(3) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C16 C13 C14 C15 -172.93(17) . . . . ?
C13 C14 C15 C10 1.7(3) . . . . ?
C11 C10 C15 C14 -4.3(3) . . . . ?
C9 C10 C15 C14 167.28(18) . . . . ?
C23 C18 C19 C20 4.7(3) . . . . ?
C17 C18 C19 C20 -168.43(18) . . . . ?
C23 C18 C19 C35 -179.32(18) . . . . ?
C17 C18 C19 C35 7.5(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C35 C19 C20 C21 -175.63(18) . . . . ?
C19 C20 C21 C22 -5.3(3) . . . . ?
C19 C20 C21 C24 165.41(18) . . . . ?
C20 C21 C22 C23 5.1(3) . . . . ?
C24 C21 C22 C23 -165.75(18) . . . . ?
C21 C22 C23 C18 -0.1(3) . . . . ?
C19 C18 C23 C22 -4.9(3) . . . . ?
C17 C18 C23 C22 168.35(18) . . . . ?
C20 C21 C24 C25 -92.3(10) . . . . ?
C22 C21 C24 C25 78.3(10) . . . . ?
C21 C24 C25 C26 -9.7(18) . . . . ?
C24 C25 C26 C31 -52.0(11) . . . . ?
C24 C25 C26 C27 120.5(10) . . . . ?
C31 C26 C27 C28 5.2(3) . . . . ?
C25 C26 C27 C28 -167.31(18) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C36 178.24(18) . . . . ?
C27 C28 C29 C30 -5.8(3) . . . . ?
C36 C28 C29 C30 176.6(2) . . . . ?
C27 C28 C29 C32 165.24(19) . . . . ?
C36 C28 C29 C32 -12.4(3) . . . . ?
C28 C29 C30 C31 5.1(3) . . . . ?
C32 C29 C30 C31 -166.3(2) . . . . ?
C29 C30 C31 C26 0.8(4) . . . . ?
C27 C26 C31 C30 -5.9(3) . . . . ?
C25 C26 C31 C30 166.9(2) . . . . ?
C28 C29 C32 C32 -108.1(4) . . . 7_565 ?
C30 C29 C32 C32 63.0(5) . . . 7_565 ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.036



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
