# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a_a
_audit_block_doi                 10.5517/ccdc.csd.cc27nqd1
_database_code_depnum_ccdc_archive 'CCDC 2075493'
loop_
_audit_author_name
_audit_author_address
H-A
;The Cambridge  Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H38'
_chemical_formula_weight         614.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.7412(4)
_cell_length_b                   9.4283(3)
_cell_length_c                   16.2155(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.3510(10)
_cell_angle_gamma                90
_cell_volume                     1780.30(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      53.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.310
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\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            15832
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         53.927
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.912
_reflns_number_total             5921
_reflns_number_gt                5499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_max     0.806
_reflns_Friedel_fraction_full    0.815

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0535P)²+0.1354P] 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_abs_structure_details 
;
 Flack x determined using 2187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.8(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5921
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.81188(19) 0.5138(2) 0.66637(13) 0.0324(5) Uani 1 1 d . . . . .
H1 H 0.742931 0.532138 0.630534 0.039 Uiso 1 1 calc R U . . .
C2 C 0.50856(19) 0.4748(3) 0.67913(14) 0.0348(5) Uani 1 1 d . . . . .
H2 H 0.493836 0.565726 0.700725 0.042 Uiso 1 1 calc R U . . .
C3 C 0.91624(19) 0.5293(3) 0.63607(14) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.917378 0.558169 0.580063 0.042 Uiso 1 1 calc R U . . .
C4 C 0.80545(19) 0.4722(2) 0.74800(13) 0.0336(5) Uani 1 1 d . . . . .
C5 C 1.0194(2) 0.5032(3) 0.68611(14) 0.0378(5) Uani 1 1 d . . . . .
C6 C 0.45514(19) 0.2872(3) 0.57946(14) 0.0361(5) Uani 1 1 d . . . . .
C7 C 0.43727(19) 0.4219(3) 0.61151(14) 0.0360(5) Uani 1 1 d . . . . .
H7 H 0.375141 0.478158 0.586439 0.043 Uiso 1 1 calc R U . . .
C8 C 0.43889(19) 0.2936(2) 0.42333(14) 0.0338(5) Uani 1 1 d . . . . .
C9 C 0.60181(19) 0.3956(3) 0.71574(13) 0.0339(5) Uani 1 1 d . . . . .
C10 C 1.09907(19) 0.5258(3) 0.38580(15) 0.0415(6) Uani 1 1 d . . . . .
C11 C 1.0792(2) 0.4037(3) 0.42929(15) 0.0420(6) Uani 1 1 d . . . . .
H11 H 1.055003 0.319831 0.399592 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6914(2) 0.4604(3) 0.77844(13) 0.0351(5) Uani 1 1 d . . . . .
C13 C 0.6169(2) 0.2596(3) 0.68564(15) 0.0375(5) Uani 1 1 d . . . . .
H13 H 0.678362 0.202808 0.711078 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5440(2) 0.2057(3) 0.61943(14) 0.0379(5) Uani 1 1 d . . . . .
H14 H 0.554854 0.111619 0.601018 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3698(2) 0.3270(3) 0.34980(15) 0.0381(5) Uani 1 1 d . . . . .
H15 H 0.288857 0.316662 0.346945 0.046 Uiso 1 1 calc R U . . .
C16 C 0.9477(2) 0.5071(3) 0.26349(14) 0.0427(6) Uani 1 1 d . . . . .
C17 C 0.4161(2) 0.3748(3) 0.28077(15) 0.0404(6) Uani 1 1 d . . . . .
H17 H 0.366485 0.396582 0.231431 0.048 Uiso 1 1 calc R U . . .
C18 C 1.12774(19) 0.5232(3) 0.56095(15) 0.0389(5) Uani 1 1 d . . . . .
C19 C 0.7564(2) 0.5959(3) 0.90732(14) 0.0390(6) Uani 1 1 d . . . . .
C20 C 0.5335(2) 0.3916(3) 0.28209(14) 0.0386(5) Uani 1 1 d . . . . .
C21 C 0.8712(2) 0.6143(3) 0.27866(15) 0.0430(6) Uani 1 1 d . . . . .
H21 H 0.899879 0.700178 0.304001 0.052 Uiso 1 1 calc R U . . .
C22 C 0.55651(19) 0.3111(3) 0.42472(15) 0.0396(5) Uani 1 1 d . . . . .
H22 H 0.606191 0.290134 0.474162 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7101(2) 0.4726(3) 0.22038(14) 0.0423(6) Uani 1 1 d . . . . .
C24 C 0.6695(2) 0.5122(3) 0.85297(13) 0.0372(5) Uani 1 1 d . . . . .
C25 C 0.8082(2) 0.7154(3) 0.87772(15) 0.0452(6) Uani 1 1 d . . . . .
H25 H 0.787263 0.744294 0.821693 0.054 Uiso 1 1 calc R U . . .
C26 C 0.3881(2) 0.2386(3) 0.49875(15) 0.0406(6) Uani 1 1 d . . . . .
H26A H 0.307800 0.271921 0.496206 0.049 Uiso 1 1 calc R U . . .
H26B H 0.387010 0.133612 0.497298 0.049 Uiso 1 1 calc R U . . .
C27 C 0.6027(2) 0.3587(3) 0.35538(15) 0.0411(6) Uani 1 1 d . . . . .
H27 H 0.683595 0.368911 0.358060 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0132(2) 0.4584(3) 0.76706(15) 0.0452(6) Uani 1 1 d . . . . .
H28 H 1.082088 0.437668 0.802392 0.054 Uiso 1 1 calc R U . . .
C29 C 1.0940(2) 0.4020(3) 0.51546(15) 0.0413(6) Uani 1 1 d . . . . .
H29 H 1.080771 0.316683 0.543893 0.050 Uiso 1 1 calc R U . . .
C30 C 1.1483(2) 0.6443(3) 0.51708(18) 0.0474(6) Uani 1 1 d . . . . .
H30 H 1.171930 0.728464 0.546577 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9090(2) 0.4432(3) 0.79738(14) 0.0433(6) Uani 1 1 d . . . . .
H31 H 0.907900 0.412344 0.853044 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5568(2) 0.4930(3) 0.88458(14) 0.0436(6) Uani 1 1 d . . . . .
C33 C 0.7866(2) 0.3673(3) 0.20435(16) 0.0497(7) Uani 1 1 d . . . . .
H33 H 0.758122 0.281837 0.178319 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7544(2) 0.5972(3) 0.25731(15) 0.0434(6) Uani 1 1 d . . . . .
H34 H 0.703635 0.671581 0.268005 0.052 Uiso 1 1 calc R U . . .
C35 C 0.9035(2) 0.3844(3) 0.22561(16) 0.0496(6) Uani 1 1 d . . . . .
H35 H 0.954236 0.310697 0.213951 0.060 Uiso 1 1 calc R U . . .
C36 C 1.1343(2) 0.5232(3) 0.65450(16) 0.0474(6) Uani 1 1 d . . . . .
H36A H 1.168013 0.614193 0.676048 0.057 Uiso 1 1 calc R U . . .
H36B H 1.186633 0.446248 0.677095 0.057 Uiso 1 1 calc R U . . .
C37 C 1.1349(2) 0.6452(3) 0.43050(18) 0.0486(6) Uani 1 1 d . . . . .
H37 H 1.150726 0.729485 0.401920 0.058 Uiso 1 1 calc R U . . .
C38 C 1.0747(2) 0.5266(4) 0.29137(16) 0.0526(7) Uani 1 1 d . . . . .
H38A H 1.100546 0.617783 0.269760 0.063 Uiso 1 1 calc R U . . .
H38B H 1.118276 0.449275 0.268448 0.063 Uiso 1 1 calc R U . . .
C39 C 0.7863(2) 0.5583(4) 0.99063(15) 0.0544(7) Uani 1 1 d . . . . .
H39 H 0.750280 0.479295 1.012806 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5089(2) 0.6052(3) 0.92421(18) 0.0534(7) Uani 1 1 d . . . . .
H40 H 0.548663 0.693012 0.930861 0.064 Uiso 1 1 calc R U . . .
C41 C 0.5817(2) 0.4488(3) 0.20596(16) 0.0519(7) Uani 1 1 d . . . . .
H41A H 0.563742 0.381162 0.159435 0.062 Uiso 1 1 calc R U . . .
H41B H 0.543308 0.539753 0.189313 0.062 Uiso 1 1 calc R U . . .
C42 C 0.8886(3) 0.7921(4) 0.92783(19) 0.0639(9) Uani 1 1 d . . . . .
H42 H 0.923076 0.873364 0.906781 0.077 Uiso 1 1 calc R U . . .
C43 C 0.4977(3) 0.3643(4) 0.87794(17) 0.0595(8) Uani 1 1 d . . . . .
H43 H 0.529641 0.285291 0.852737 0.071 Uiso 1 1 calc R U . . .
C44 C 0.8675(3) 0.6347(5) 1.04077(18) 0.0740(11) Uani 1 1 d . . . . .
H44 H 0.887784 0.607525 1.097146 0.089 Uiso 1 1 calc R U . . .
C45 C 0.4040(3) 0.5906(5) 0.9541(2) 0.0731(10) Uani 1 1 d . . . . .
H45 H 0.372244 0.668351 0.980653 0.088 Uiso 1 1 calc R U . . .
C46 C 0.3930(3) 0.3508(5) 0.9077(2) 0.0795(11) Uani 1 1 d . . . . .
H46 H 0.353284 0.262872 0.902218 0.095 Uiso 1 1 calc R U . . .
C47 C 0.3458(3) 0.4639(5) 0.9453(2) 0.0827(12) Uani 1 1 d . . . . .
H47 H 0.273387 0.454280 0.964975 0.099 Uiso 1 1 calc R U . . .
C48 C 0.9192(3) 0.7497(5) 1.0099(2) 0.0824(13) Uani 1 1 d . . . . .
H48 H 0.976222 0.800898 1.044661 0.099 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 C3 1.385(3) . ?
C1 C4 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C7 1.384(3) . ?
C2 C9 1.394(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C31 1.394(3) . ?
C4 C12 1.490(3) . ?
C5 C28 1.390(4) . ?
C5 C36 1.515(3) . ?
C6 C14 1.387(3) . ?
C6 C7 1.399(3) . ?
C6 C26 1.509(3) . ?
C7 H7 0.9500 . ?
C8 C22 1.388(3) . ?
C8 C15 1.390(3) . ?
C8 C26 1.519(3) . ?
C9 C13 1.391(3) . ?
C9 C12 1.497(3) . ?
C10 C37 1.376(4) . ?
C10 C11 1.385(4) . ?
C10 C38 1.521(4) . ?
C11 C29 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C24 1.358(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C17 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C35 1.379(4) . ?
C16 C21 1.395(4) . ?
C16 C38 1.514(4) . ?
C17 C20 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C30 1.382(4) . ?
C18 C29 1.390(4) . ?
C18 C36 1.509(4) . ?
C19 C25 1.394(4) . ?
C19 C39 1.397(3) . ?
C19 C24 1.487(3) . ?
C20 C27 1.386(3) . ?
C20 C41 1.521(3) . ?
C21 C34 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C27 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C33 1.385(4) . ?
C23 C34 1.389(4) . ?
C23 C41 1.512(4) . ?
C24 C32 1.490(3) . ?
C25 C42 1.371(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C28 C31 1.383(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C37 1.393(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C43 1.395(4) . ?
C32 C40 1.394(4) . ?
C33 C35 1.382(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.375(5) . ?
C39 H39 0.9500 . ?
C40 C45 1.387(4) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C48 1.392(5) . ?
C42 H42 0.9500 . ?
C43 C46 1.383(5) . ?
C43 H43 0.9500 . ?
C44 C48 1.368(6) . ?
C44 H44 0.9500 . ?
C45 C47 1.374(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 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
C3 C1 C4 121.7(2) . . ?
C3 C1 H1 119.2 . . ?
C4 C1 H1 119.2 . . ?
C7 C2 C9 120.4(2) . . ?
C7 C2 H2 119.8 . . ?
C9 C2 H2 119.8 . . ?
C1 C3 C5 121.2(2) . . ?
C1 C3 H3 119.4 . . ?
C5 C3 H3 119.4 . . ?
C1 C4 C31 116.9(2) . . ?
C1 C4 C12 119.78(19) . . ?
C31 C4 C12 123.3(2) . . ?
C28 C5 C3 117.2(2) . . ?
C28 C5 C36 120.9(2) . . ?
C3 C5 C36 121.8(2) . . ?
C14 C6 C7 117.9(2) . . ?
C14 C6 C26 121.0(2) . . ?
C7 C6 C26 120.8(2) . . ?
C2 C7 C6 121.1(2) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C22 C8 C15 117.2(2) . . ?
C22 C8 C26 121.3(2) . . ?
C15 C8 C26 121.5(2) . . ?
C13 C9 C2 118.2(2) . . ?
C13 C9 C12 120.3(2) . . ?
C2 C9 C12 121.0(2) . . ?
C37 C10 C11 118.2(2) . . ?
C37 C10 C38 122.1(2) . . ?
C11 C10 C38 119.7(2) . . ?
C29 C11 C10 121.0(2) . . ?
C29 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C24 C12 C4 123.2(2) . . ?
C24 C12 C9 123.7(2) . . ?
C4 C12 C9 112.89(18) . . ?
C14 C13 C9 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C9 C13 H13 119.4 . . ?
C13 C14 C6 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C6 C14 H14 119.6 . . ?
C17 C15 C8 121.4(2) . . ?
C17 C15 H15 119.3 . . ?
C8 C15 H15 119.3 . . ?
C35 C16 C21 118.2(2) . . ?
C35 C16 C38 122.4(3) . . ?
C21 C16 C38 119.4(3) . . ?
C15 C17 C20 121.3(2) . . ?
C15 C17 H17 119.4 . . ?
C20 C17 H17 119.4 . . ?
C30 C18 C29 117.5(2) . . ?
C30 C18 C36 121.8(2) . . ?
C29 C18 C36 120.5(2) . . ?
C25 C19 C39 118.1(2) . . ?
C25 C19 C24 121.4(2) . . ?
C39 C19 C24 120.5(2) . . ?
C27 C20 C17 117.4(2) . . ?
C27 C20 C41 122.5(2) . . ?
C17 C20 C41 120.1(2) . . ?
C34 C21 C16 120.9(3) . . ?
C34 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C8 121.2(2) . . ?
C27 C22 H22 119.4 . . ?
C8 C22 H22 119.4 . . ?
C33 C23 C34 118.1(2) . . ?
C33 C23 C41 121.5(3) . . ?
C34 C23 C41 120.1(3) . . ?
C12 C24 C19 121.7(2) . . ?
C12 C24 C32 122.7(2) . . ?
C19 C24 C32 115.65(19) . . ?
C42 C25 C19 121.3(3) . . ?
C42 C25 H25 119.3 . . ?
C19 C25 H25 119.3 . . ?
C6 C26 C8 112.32(19) . . ?
C6 C26 H26A 109.1 . . ?
C8 C26 H26A 109.1 . . ?
C6 C26 H26B 109.1 . . ?
C8 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C22 C27 C20 121.4(2) . . ?
C22 C27 H27 119.3 . . ?
C20 C27 H27 119.3 . . ?
C31 C28 C5 121.5(2) . . ?
C31 C28 H28 119.2 . . ?
C5 C28 H28 119.2 . . ?
C11 C29 C18 121.1(2) . . ?
C11 C29 H29 119.5 . . ?
C18 C29 H29 119.5 . . ?
C18 C30 C37 121.3(2) . . ?
C18 C30 H30 119.3 . . ?
C37 C30 H30 119.3 . . ?
C28 C31 C4 121.4(2) . . ?
C28 C31 H31 119.3 . . ?
C4 C31 H31 119.3 . . ?
C43 C32 C40 118.0(3) . . ?
C43 C32 C24 122.3(3) . . ?
C40 C32 C24 119.7(2) . . ?
C35 C33 C23 121.1(3) . . ?
C35 C33 H33 119.5 . . ?
C23 C33 H33 119.5 . . ?
C21 C34 C23 120.8(3) . . ?
C21 C34 H34 119.6 . . ?
C23 C34 H34 119.6 . . ?
C16 C35 C33 121.0(3) . . ?
C16 C35 H35 119.5 . . ?
C33 C35 H35 119.5 . . ?
C18 C36 C5 114.0(2) . . ?
C18 C36 H36A 108.7 . . ?
C5 C36 H36A 108.7 . . ?
C18 C36 H36B 108.7 . . ?
C5 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C10 C37 C30 120.9(2) . . ?
C10 C37 H37 119.6 . . ?
C30 C37 H37 119.6 . . ?
C16 C38 C10 110.5(2) . . ?
C16 C38 H38A 109.5 . . ?
C10 C38 H38A 109.5 . . ?
C16 C38 H38B 109.5 . . ?
C10 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C44 C39 C19 120.6(3) . . ?
C44 C39 H39 119.7 . . ?
C19 C39 H39 119.7 . . ?
C45 C40 C32 121.0(3) . . ?
C45 C40 H40 119.5 . . ?
C32 C40 H40 119.5 . . ?
C23 C41 C20 113.2(2) . . ?
C23 C41 H41A 108.9 . . ?
C20 C41 H41A 108.9 . . ?
C23 C41 H41B 108.9 . . ?
C20 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
C25 C42 C48 119.3(3) . . ?
C25 C42 H42 120.4 . . ?
C48 C42 H42 120.4 . . ?
C46 C43 C32 120.6(3) . . ?
C46 C43 H43 119.7 . . ?
C32 C43 H43 119.7 . . ?
C48 C44 C39 120.3(3) . . ?
C48 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C47 C45 C40 120.1(4) . . ?
C47 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C47 C46 C43 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C43 C46 H46 119.7 . . ?
C45 C47 C46 119.7(3) . . ?
C45 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C44 C48 C42 120.3(3) . . ?
C44 C48 H48 119.8 . . ?
C42 C48 H48 119.8 . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2075494'
loop_
_audit_author_name
_audit_author_address
H-B
;The Cambridge  Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H56'
_chemical_formula_sum            'C70 H56'
_chemical_formula_weight         897.14
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0998(10)
_cell_length_b                   12.6272(12)
_cell_length_c                   17.4091(13)
_cell_angle_alpha                91.781(3)
_cell_angle_beta                 90.797(3)
_cell_angle_gamma                99.727(3)
_cell_volume                     2619.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3214
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.526
_cell_measurement_theta_min      2.443
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8505.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24807
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5189
_reflns_number_total             11975
_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.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0919P)²+0.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C29(H29A,H29B), C8(H8A,H8B), C22(H22A,H22B), C50(H50A,H50B),
 C43(H43A,H43B), C57(H57A,H57B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C7(H7), C69(H69), C70(H70), C66(H66), C42(H42), C6(H6), C41(H41),
 C31(H31), C34(H34), C24(H24), C25(H25), C35(H35), C32(H32), C27(H27), C38(H38),
  C3(H3), C18(H18), C28(H28), C14(H14), C13(H13), C20(H20), C56(H56), C21(H21),
 C39(H39), C17(H17), C10(H10), C45(H45), C62(H62), C55(H55), C60(H60), C49(H49),
  C4(H4), C48(H48), C46(H46), C63(H63), C59(H59), C52(H52), C53(H53), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C68 C 0.4625(2) 0.5482(2) 0.32460(16) 0.0426(7) Uani 1 1 d . . . . .
C33 C 0.3647(3) 0.2565(2) 0.39161(16) 0.0456(7) Uani 1 1 d . . . . .
C1 C 0.3829(2) 0.3762(2) 0.38523(15) 0.0419(7) Uani 1 1 d . . . . .
C36 C 0.4471(2) 0.4289(2) 0.33058(15) 0.0422(7) Uani 1 1 d . . . . .
C67 C 0.3758(3) 0.6003(2) 0.30402(16) 0.0489(8) Uani 1 1 d . . . . .
H67 H 0.303820 0.561313 0.296636 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3227(2) 0.4317(2) 0.44427(16) 0.0443(7) Uani 1 1 d . . . . .
C7 C 0.3659(3) 0.5289(2) 0.48108(16) 0.0480(8) Uani 1 1 d . . . . .
H7 H 0.437403 0.563568 0.469359 0.058 Uiso 1 1 calc R U . . .
C69 C 0.5683(3) 0.6108(2) 0.33645(17) 0.0493(8) Uani 1 1 d . . . . .
H69 H 0.628330 0.577886 0.350638 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5055(2) 0.3769(2) 0.26909(16) 0.0453(7) Uani 1 1 d . . . . .
C70 C 0.5856(3) 0.7204(3) 0.32756(18) 0.0544(8) Uani 1 1 d . . . . .
H70 H 0.656763 0.760303 0.336737 0.065 Uiso 1 1 calc R U . . .
C66 C 0.3950(3) 0.7112(2) 0.29417(17) 0.0498(8) Uani 1 1 d . . . . .
H66 H 0.335275 0.744333 0.279703 0.060 Uiso 1 1 calc R U . . .
C65 C 0.4984(3) 0.7723(2) 0.30507(17) 0.0485(8) Uani 1 1 d . . . . .
C42 C 0.5568(3) 0.2868(2) 0.27655(18) 0.0512(8) Uani 1 1 d . . . . .
H42 H 0.556702 0.254560 0.323883 0.061 Uiso 1 1 calc R U . . .
C61 C 0.5785(3) 0.9173(2) 0.21684(19) 0.0495(8) Uani 1 1 d . . . . .
C6 C 0.3046(3) 0.5753(2) 0.53478(17) 0.0535(8) Uani 1 1 d . . . . .
H6 H 0.336227 0.640732 0.558325 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3236(3) 0.0328(2) 0.41148(18) 0.0525(8) Uani 1 1 d . . . . .
C26 C 0.2248(3) -0.1135(2) 0.49255(19) 0.0523(8) Uani 1 1 d . . . . .
C41 C 0.6073(3) 0.2446(3) 0.21557(18) 0.0544(8) Uani 1 1 d . . . . .
H41 H 0.640245 0.184205 0.222844 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2900(3) 0.0755(2) 0.34559(17) 0.0524(8) Uani 1 1 d . . . . .
H31 H 0.252985 0.029877 0.306974 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3999(3) 0.2131(2) 0.45774(17) 0.0558(9) Uani 1 1 d . . . . .
H34 H 0.437226 0.258467 0.496356 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0853(3) -0.1482(2) 0.6200(2) 0.0558(9) Uani 1 1 d . . . . .
C64 C 0.5200(3) 0.8924(2) 0.29092(18) 0.0566(9) Uani 1 1 d . . . . .
H64A H 0.449027 0.918487 0.289923 0.068 Uiso 1 1 calc R U . . .
H64B H 0.565378 0.929816 0.332983 0.068 Uiso 1 1 calc R U . . .
C9 C 0.0839(3) 0.5061(3) 0.6753(2) 0.0609(10) Uani 1 1 d . . . . .
C24 C 0.2007(3) -0.1405(2) 0.62727(19) 0.0600(9) Uani 1 1 d . . . . .
H24 H 0.232440 -0.146436 0.675555 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2694(3) -0.1241(2) 0.56484(19) 0.0556(9) Uani 1 1 d . . . . .
H25 H 0.346415 -0.120206 0.571387 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1977(3) 0.5283(2) 0.55503(19) 0.0601(9) Uani 1 1 d . . . . .
C40 C 0.6112(3) 0.2882(3) 0.14392(18) 0.0555(9) Uani 1 1 d . . . . .
C35 C 0.3804(3) 0.1032(3) 0.46743(18) 0.0600(9) Uani 1 1 d . . . . .
H35 H 0.405768 0.075904 0.512170 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3102(3) 0.1869(3) 0.33504(17) 0.0523(8) Uani 1 1 d . . . . .
H32 H 0.286705 0.214000 0.289671 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7230(3) 0.3251(3) 0.02364(19) 0.0599(9) Uani 1 1 d . . . . .
C27 C 0.1100(3) -0.1237(3) 0.4851(2) 0.0648(10) Uani 1 1 d . . . . .
H27 H 0.078087 -0.119122 0.436708 0.078 Uiso 1 1 calc R U . . .
C38 C 0.5108(3) 0.4214(3) 0.19676(18) 0.0578(9) Uani 1 1 d . . . . .
H38 H 0.479164 0.482534 0.189194 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2161(3) 0.3830(3) 0.46609(19) 0.0622(10) Uani 1 1 d . . . . .
H3 H 0.184941 0.316723 0.443645 0.075 Uiso 1 1 calc R U . . .
C18 C 0.0416(3) 0.0461(3) 0.69121(19) 0.0608(9) Uani 1 1 d . . . . .
H18 H 0.080706 0.044187 0.645707 0.073 Uiso 1 1 calc R U . . .
C12 C -0.0028(4) 0.3508(3) 0.7803(2) 0.0651(10) Uani 1 1 d . . . . .
C28 C 0.0412(3) -0.1406(3) 0.5477(2) 0.0639(10) Uani 1 1 d . . . . .
H28 H -0.036037 -0.146778 0.540774 0.077 Uiso 1 1 calc R U . . .
C14 C -0.0281(3) 0.4532(3) 0.6698(2) 0.0653(10) Uani 1 1 d . . . . .
H14 H -0.075013 0.469894 0.630883 0.078 Uiso 1 1 calc R U . . .
C58 C 0.6917(3) 0.9597(3) 0.0785(2) 0.0635(10) Uani 1 1 d . . . . .
C19 C -0.0011(3) -0.0491(3) 0.72495(19) 0.0597(9) Uani 1 1 d . . . . .
C13 C -0.0684(3) 0.3775(3) 0.7214(2) 0.0665(10) Uani 1 1 d . . . . .
H13 H -0.142448 0.342965 0.716479 0.080 Uiso 1 1 calc R U . . .
C20 C -0.0602(3) -0.0429(3) 0.79178(18) 0.0634(10) Uani 1 1 d . . . . .
H20 H -0.090882 -0.105736 0.815593 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0304(3) 0.1501(3) 0.79140(19) 0.0653(10) Uani 1 1 d . . . . .
C51 C 0.8489(3) 0.6901(3) -0.09157(19) 0.0643(10) Uani 1 1 d . . . . .
C56 C 0.9202(3) 0.7586(3) -0.0436(2) 0.0700(10) Uani 1 1 d . . . . .
H56 H 0.990024 0.741877 -0.030874 0.084 Uiso 1 1 calc R U . . .
C47 C 0.8236(3) 0.4912(3) -0.0703(2) 0.0651(10) Uani 1 1 d . . . . .
C21 C -0.0745(3) 0.0545(3) 0.82356(19) 0.0681(10) Uani 1 1 d . . . . .
H21 H -0.115430 0.055948 0.868303 0.082 Uiso 1 1 calc R U . . .
C29 C 0.2980(3) -0.0873(2) 0.42438(19) 0.0669(10) Uani 1 1 d . . . . .
H29A H 0.260784 -0.123737 0.378815 0.080 Uiso 1 1 calc R U . . .
H29B H 0.367810 -0.113922 0.432136 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5614(3) 0.3775(3) 0.13624(19) 0.0649(10) Uani 1 1 d . . . . .
H39 H 0.561929 0.409085 0.088682 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0277(3) 0.1448(3) 0.72351(19) 0.0647(10) Uani 1 1 d . . . . .
H17 H 0.057417 0.207793 0.699505 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1477(3) 0.4820(3) 0.7352(2) 0.0722(11) Uani 1 1 d . . . . .
H10 H 0.221249 0.517832 0.741071 0.087 Uiso 1 1 calc R U . . .
C45 C 0.6892(3) 0.3311(3) -0.0505(2) 0.0711(11) Uani 1 1 d . . . . .
H45 H 0.631138 0.279599 -0.070779 0.085 Uiso 1 1 calc R U . . .
C54 C 0.7879(4) 0.8808(3) -0.0313(2) 0.0694(11) Uani 1 1 d . . . . .
C62 C 0.6940(3) 0.9418(3) 0.2152(2) 0.0700(10) Uani 1 1 d . . . . .
H62 H 0.735050 0.944587 0.260968 0.084 Uiso 1 1 calc R U . . .
C55 C 0.8903(4) 0.8525(3) -0.0138(2) 0.0717(11) Uani 1 1 d . . . . .
H55 H 0.940320 0.897472 0.018785 0.086 Uiso 1 1 calc R U . . .
C60 C 0.5220(3) 0.9183(3) 0.1490(2) 0.0692(10) Uani 1 1 d . . . . .
H60 H 0.443973 0.905421 0.148277 0.083 Uiso 1 1 calc R U . . .
C49 C 0.8094(3) 0.4047(3) 0.0514(2) 0.0698(10) Uani 1 1 d . . . . .
H49 H 0.834421 0.402950 0.101996 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1554(3) 0.4301(3) 0.5199(2) 0.0701(11) Uani 1 1 d . . . . .
H4 H 0.084555 0.394963 0.532667 0.084 Uiso 1 1 calc R U . . .
C48 C 0.8590(3) 0.4861(3) 0.0058(2) 0.0737(11) Uani 1 1 d . . . . .
H48 H 0.916558 0.538151 0.025987 0.088 Uiso 1 1 calc R U . . .
C46 C 0.7394(3) 0.4125(3) -0.0969(2) 0.0721(11) Uani 1 1 d . . . . .
H46 H 0.714754 0.413344 -0.147643 0.087 Uiso 1 1 calc R U . . .
C63 C 0.7503(3) 0.9625(3) 0.1471(2) 0.0719(11) Uani 1 1 d . . . . .
H63 H 0.828210 0.978309 0.147742 0.086 Uiso 1 1 calc R U . . .
C59 C 0.5781(3) 0.9380(3) 0.0809(2) 0.0740(11) Uani 1 1 d . . . . .
H59 H 0.536773 0.936376 0.035328 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1319(3) 0.5803(3) 0.6138(2) 0.0777(12) Uani 1 1 d . . . . .
H8A H 0.180530 0.641714 0.637784 0.093 Uiso 1 1 calc R U . . .
H8B H 0.071104 0.606665 0.587754 0.093 Uiso 1 1 calc R U . . .
C22 C 0.0136(3) -0.1578(3) 0.6903(2) 0.0780(12) Uani 1 1 d . . . . .
H22A H 0.047571 -0.197064 0.728586 0.094 Uiso 1 1 calc R U . . .
H22B H -0.059632 -0.198887 0.676616 0.094 Uiso 1 1 calc R U . . .
C50 C 0.8747(4) 0.5815(3) -0.1198(2) 0.0786(12) Uani 1 1 d . . . . .
H50A H 0.846291 0.566826 -0.172148 0.094 Uiso 1 1 calc R U . . .
H50B H 0.955369 0.584725 -0.120374 0.094 Uiso 1 1 calc R U . . .
C43 C 0.6675(3) 0.2420(3) 0.0769(2) 0.0753(12) Uani 1 1 d . . . . .
H43A H 0.723409 0.202560 0.096619 0.090 Uiso 1 1 calc R U . . .
H43B H 0.611912 0.191345 0.047982 0.090 Uiso 1 1 calc R U . . .
C52 C 0.7476(4) 0.7188(3) -0.1110(2) 0.0768(12) Uani 1 1 d . . . . .
H52 H 0.698152 0.674236 -0.144173 0.092 Uiso 1 1 calc R U . . .
C57 C 0.7532(4) 0.9820(3) 0.0034(2) 0.0830(13) Uani 1 1 d . . . . .
H57A H 0.704847 1.010078 -0.032841 0.100 Uiso 1 1 calc R U . . .
H57B H 0.819412 1.036142 0.012868 0.100 Uiso 1 1 calc R U . . .
C53 C 0.7179(4) 0.8153(4) -0.0812(2) 0.0786(12) Uani 1 1 d . . . . .
H53 H 0.649778 0.834259 -0.095803 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1065(4) 0.4061(3) 0.7871(2) 0.0778(12) Uani 1 1 d . . . . .
H11 H 0.152497 0.391462 0.827302 0.093 Uiso 1 1 calc R U . . .
C15 C -0.0438(4) 0.2582(3) 0.8299(2) 0.0904(14) Uani 1 1 d . . . . .
H15A H -0.122350 0.257454 0.840772 0.109 Uiso 1 1 calc R U . . .
H15B H -0.002297 0.267485 0.878342 0.109 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
C68 C36 1.494(4) . ?
C68 C67 1.379(4) . ?
C68 C69 1.395(4) . ?
C33 C1 1.498(4) . ?
C33 C34 1.383(4) . ?
C33 C32 1.382(4) . ?
C1 C36 1.355(3) . ?
C1 C2 1.491(4) . ?
C36 C37 1.487(4) . ?
C67 H67 0.9300 . ?
C67 C66 1.396(4) . ?
C2 C7 1.384(4) . ?
C2 C3 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.378(4) . ?
C37 C42 1.394(4) . ?
C37 C38 1.393(4) . ?
C70 H70 0.9300 . ?
C70 C65 1.391(4) . ?
C66 H66 0.9300 . ?
C66 C65 1.362(4) . ?
C65 C64 1.523(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.370(4) . ?
C61 C64 1.497(4) . ?
C61 C62 1.380(4) . ?
C61 C60 1.359(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(4) . ?
C30 C31 1.369(4) . ?
C30 C35 1.390(4) . ?
C30 C29 1.519(4) . ?
C26 C25 1.382(4) . ?
C26 C27 1.377(5) . ?
C26 C29 1.502(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.377(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.405(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C23 C24 1.386(5) . ?
C23 C28 1.373(5) . ?
C23 C22 1.507(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C9 C14 1.407(5) . ?
C9 C10 1.361(5) . ?
C9 C8 1.503(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C5 C4 1.379(4) . ?
C5 C8 1.506(4) . ?
C40 C39 1.374(5) . ?
C40 C43 1.509(4) . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C44 C45 1.357(5) . ?
C44 C49 1.392(5) . ?
C44 C43 1.501(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C18 C17 1.389(4) . ?
C12 C13 1.372(5) . ?
C12 C11 1.389(5) . ?
C12 C15 1.496(5) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.366(4) . ?
C58 C63 1.377(5) . ?
C58 C59 1.357(5) . ?
C58 C57 1.523(4) . ?
C19 C20 1.382(4) . ?
C19 C22 1.522(5) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.371(5) . ?
C16 C21 1.374(4) . ?
C16 C17 1.389(4) . ?
C16 C15 1.536(5) . ?
C51 C56 1.369(5) . ?
C51 C50 1.525(5) . ?
C51 C52 1.376(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.385(5) . ?
C47 C48 1.392(5) . ?
C47 C46 1.362(5) . ?
C47 C50 1.505(5) . ?
C21 H21 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C39 H39 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.375(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(5) . ?
C54 C55 1.379(5) . ?
C54 C57 1.521(5) . ?
C54 C53 1.361(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(5) . ?
C55 H55 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.383(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.380(5) . ?
C4 H4 0.9300 . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C63 H63 0.9300 . ?
C59 H59 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C53 1.413(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C53 H53 0.9300 . ?
C11 H11 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
C67 C68 C36 122.2(3) . . ?
C67 C68 C69 117.4(3) . . ?
C69 C68 C36 120.3(3) . . ?
C34 C33 C1 119.2(3) . . ?
C32 C33 C1 122.7(3) . . ?
C32 C33 C34 118.1(3) . . ?
C36 C1 C33 123.2(3) . . ?
C36 C1 C2 123.3(3) . . ?
C2 C1 C33 113.6(2) . . ?
C1 C36 C68 122.2(3) . . ?
C1 C36 C37 125.2(3) . . ?
C37 C36 C68 112.6(2) . . ?
C68 C67 H67 119.7 . . ?
C68 C67 C66 120.6(3) . . ?
C66 C67 H67 119.7 . . ?
C7 C2 C1 124.6(3) . . ?
C7 C2 C3 116.3(3) . . ?
C3 C2 C1 119.1(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.3(3) . . ?
C70 C69 H69 119.3 . . ?
C42 C37 C36 126.2(3) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C42 115.8(3) . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C65 121.0(3) . . ?
C65 C70 H70 119.5 . . ?
C67 C66 H66 118.9 . . ?
C65 C66 C67 122.1(3) . . ?
C65 C66 H66 118.9 . . ?
C70 C65 C64 120.6(3) . . ?
C66 C65 C70 117.5(3) . . ?
C66 C65 C64 121.9(3) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.3(3) . . ?
C41 C42 H42 119.3 . . ?
C62 C61 C64 120.6(3) . . ?
C60 C61 C64 122.4(3) . . ?
C60 C61 C62 117.0(3) . . ?
C7 C6 H6 118.7 . . ?
C7 C6 C5 122.5(3) . . ?
C5 C6 H6 118.7 . . ?
C31 C30 C35 117.8(3) . . ?
C31 C30 C29 121.5(3) . . ?
C35 C30 C29 120.7(3) . . ?
C25 C26 C29 121.8(3) . . ?
C27 C26 C25 117.7(3) . . ?
C27 C26 C29 120.4(3) . . ?
C42 C41 H41 118.7 . . ?
C42 C41 C40 122.6(3) . . ?
C40 C41 H41 118.7 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C24 C23 C22 120.2(3) . . ?
C28 C23 C24 117.6(3) . . ?
C28 C23 C22 122.1(4) . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
C61 C64 C65 112.0(3) . . ?
C61 C64 H64A 109.2 . . ?
C61 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C14 C9 C8 120.4(4) . . ?
C10 C9 C14 117.5(3) . . ?
C10 C9 C8 121.9(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C6 C5 C8 121.7(3) . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 C8 121.7(3) . . ?
C41 C40 C43 122.5(3) . . ?
C39 C40 C41 116.4(3) . . ?
C39 C40 C43 121.1(3) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C45 C44 C49 117.0(3) . . ?
C45 C44 C43 123.2(3) . . ?
C49 C44 C43 119.6(3) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C15 121.0(4) . . ?
C11 C12 C15 121.3(4) . . ?
C23 C28 C27 120.8(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C63 C58 C57 120.7(4) . . ?
C59 C58 C63 117.4(3) . . ?
C59 C58 C57 121.9(4) . . ?
C18 C19 C20 117.4(3) . . ?
C18 C19 C22 122.2(3) . . ?
C20 C19 C22 120.4(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C21 C16 C17 117.3(3) . . ?
C21 C16 C15 121.0(3) . . ?
C17 C16 C15 121.7(3) . . ?
C56 C51 C50 122.5(4) . . ?
C56 C51 C52 117.9(4) . . ?
C52 C51 C50 119.5(4) . . ?
C51 C56 H56 119.4 . . ?
C51 C56 C55 121.1(4) . . ?
C55 C56 H56 119.4 . . ?
C48 C47 C50 121.1(3) . . ?
C46 C47 C48 117.1(3) . . ?
C46 C47 C50 121.8(3) . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C26 C29 C30 112.3(3) . . ?
C26 C29 H29A 109.1 . . ?
C26 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C55 C54 C57 121.6(4) . . ?
C53 C54 C55 117.9(4) . . ?
C53 C54 C57 120.5(4) . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.7(4) . . ?
C63 C62 H62 119.1 . . ?
C56 C55 H55 119.3 . . ?
C54 C55 C56 121.5(4) . . ?
C54 C55 H55 119.3 . . ?
C61 C60 H60 119.4 . . ?
C61 C60 C59 121.3(3) . . ?
C59 C60 H60 119.4 . . ?
C44 C49 H49 119.1 . . ?
C48 C49 C44 121.8(4) . . ?
C48 C49 H49 119.1 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C47 C46 C45 122.1(4) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C58 C63 C62 120.5(4) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C58 C59 C60 122.1(4) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C9 C8 C5 113.7(3) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C23 C22 C19 112.7(3) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C19 C22 H22A 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C47 C50 C51 112.4(3) . . ?
C47 C50 H50A 109.1 . . ?
C47 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C40 C43 H43A 108.8 . . ?
C40 C43 H43B 108.8 . . ?
C44 C43 C40 113.8(3) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C54 C57 C58 111.6(3) . . ?
C54 C57 H57A 109.3 . . ?
C54 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C15 C16 112.0(3) . . ?
C12 C15 H15A 109.2 . . ?
C12 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?

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
C68 C36 C37 C42 145.1(3) . . . . ?
C68 C36 C37 C38 -34.7(4) . . . . ?
C68 C67 C66 C65 -0.7(5) . . . . ?
C68 C69 C70 C65 -1.2(5) . . . . ?
C33 C1 C36 C68 179.0(3) . . . . ?
C33 C1 C36 C37 1.5(5) . . . . ?
C33 C1 C2 C7 141.5(3) . . . . ?
C33 C1 C2 C3 -37.3(4) . . . . ?
C33 C34 C35 C30 -0.8(5) . . . . ?
C1 C33 C34 C35 177.2(3) . . . . ?
C1 C33 C32 C31 -176.6(3) . . . . ?
C1 C36 C37 C42 -37.2(5) . . . . ?
C1 C36 C37 C38 143.0(3) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C36 C68 C67 C66 -175.8(3) . . . . ?
C36 C68 C69 C70 176.8(3) . . . . ?
C36 C1 C2 C7 -39.1(5) . . . . ?
C36 C1 C2 C3 142.1(3) . . . . ?
C36 C37 C42 C41 179.2(3) . . . . ?
C36 C37 C38 C39 -178.8(3) . . . . ?
C67 C68 C36 C1 -67.2(4) . . . . ?
C67 C68 C36 C37 110.6(3) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C67 C66 C65 C70 -0.7(4) . . . . ?
C67 C66 C65 C64 177.3(3) . . . . ?
C2 C1 C36 C68 -0.4(4) . . . . ?
C2 C1 C36 C37 -177.9(3) . . . . ?
C2 C7 C6 C5 0.0(5) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C7 C2 C3 C4 1.6(5) . . . . ?
C7 C6 C5 C4 1.5(5) . . . . ?
C7 C6 C5 C8 -179.9(3) . . . . ?
C69 C68 C36 C1 115.8(3) . . . . ?
C69 C68 C36 C37 -66.4(3) . . . . ?
C69 C68 C67 C66 1.2(4) . . . . ?
C69 C70 C65 C66 1.7(5) . . . . ?
C69 C70 C65 C64 -176.4(3) . . . . ?
C37 C42 C41 C40 0.3(5) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C70 C65 C64 C61 74.6(4) . . . . ?
C66 C65 C64 C61 -103.4(3) . . . . ?
C42 C37 C38 C39 1.3(5) . . . . ?
C42 C41 C40 C39 0.1(5) . . . . ?
C42 C41 C40 C43 179.6(3) . . . . ?
C61 C62 C63 C58 0.4(6) . . . . ?
C61 C60 C59 C58 -1.5(6) . . . . ?
C6 C5 C4 C3 -1.4(6) . . . . ?
C6 C5 C8 C9 -129.7(4) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C41 C40 C39 C38 0.3(5) . . . . ?
C41 C40 C43 C44 -145.6(4) . . . . ?
C31 C30 C35 C34 1.6(5) . . . . ?
C31 C30 C29 C26 -117.7(3) . . . . ?
C34 C33 C1 C36 118.5(3) . . . . ?
C34 C33 C1 C2 -62.1(4) . . . . ?
C34 C33 C32 C31 1.0(5) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C64 C61 C62 C63 178.3(3) . . . . ?
C64 C61 C60 C59 -177.8(3) . . . . ?
C9 C14 C13 C12 0.6(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C24 C23 C28 C27 -1.2(5) . . . . ?
C24 C23 C22 C19 88.8(4) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
C25 C26 C29 C30 -93.3(4) . . . . ?
C35 C30 C31 C32 -1.1(5) . . . . ?
C35 C30 C29 C26 61.0(4) . . . . ?
C32 C33 C1 C36 -63.9(4) . . . . ?
C32 C33 C1 C2 115.5(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C44 C45 C46 C47 -1.0(6) . . . . ?
C44 C49 C48 C47 0.0(6) . . . . ?
C27 C26 C25 C24 -2.3(4) . . . . ?
C27 C26 C29 C30 84.2(4) . . . . ?
C38 C37 C42 C41 -1.0(5) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C18 C19 C22 C23 4.0(5) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
C28 C23 C22 C19 -87.3(4) . . . . ?
C14 C9 C10 C11 2.3(5) . . . . ?
C14 C9 C8 C5 -97.3(4) . . . . ?
C19 C18 C17 C16 0.0(6) . . . . ?
C19 C20 C21 C16 -0.6(6) . . . . ?
C13 C12 C11 C10 -1.9(5) . . . . ?
C13 C12 C15 C16 80.7(5) . . . . ?
C20 C19 C22 C23 -177.1(3) . . . . ?
C51 C56 C55 C54 -0.2(5) . . . . ?
C51 C52 C53 C54 -1.3(5) . . . . ?
C56 C51 C50 C47 94.3(4) . . . . ?
C56 C51 C52 C53 -1.1(5) . . . . ?
C21 C16 C17 C18 -1.3(6) . . . . ?
C21 C16 C15 C12 -172.5(4) . . . . ?
C29 C30 C31 C32 177.6(3) . . . . ?
C29 C30 C35 C34 -177.1(3) . . . . ?
C29 C26 C25 C24 175.3(3) . . . . ?
C29 C26 C27 C28 -175.6(3) . . . . ?
C39 C40 C43 C44 33.9(5) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 C22 -180.0(4) . . . . ?
C17 C16 C21 C20 1.7(6) . . . . ?
C17 C16 C15 C12 8.2(6) . . . . ?
C10 C9 C14 C13 -2.6(5) . . . . ?
C10 C9 C8 C5 78.3(5) . . . . ?
C45 C44 C49 C48 -0.1(5) . . . . ?
C45 C44 C43 C40 -115.1(4) . . . . ?
C62 C61 C64 C65 -92.6(4) . . . . ?
C62 C61 C60 C59 3.0(5) . . . . ?
C55 C54 C57 C58 -90.2(4) . . . . ?
C55 C54 C53 C52 2.9(5) . . . . ?
C60 C61 C64 C65 88.2(4) . . . . ?
C60 C61 C62 C63 -2.4(5) . . . . ?
C49 C44 C45 C46 0.6(5) . . . . ?
C49 C44 C43 C40 61.0(5) . . . . ?
C4 C5 C8 C9 48.8(5) . . . . ?
C48 C47 C46 C45 0.8(6) . . . . ?
C48 C47 C50 C51 -65.7(5) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C46 C47 C50 C51 112.7(4) . . . . ?
C63 C58 C59 C60 -0.6(6) . . . . ?
C63 C58 C57 C54 85.9(5) . . . . ?
C59 C58 C63 C62 1.1(6) . . . . ?
C59 C58 C57 C54 -95.0(5) . . . . ?
C8 C9 C14 C13 173.2(3) . . . . ?
C8 C9 C10 C11 -173.4(3) . . . . ?
C8 C5 C4 C3 180.0(4) . . . . ?
C22 C23 C24 C25 -175.4(3) . . . . ?
C22 C23 C28 C27 175.1(3) . . . . ?
C22 C19 C20 C21 -179.7(4) . . . . ?
C50 C51 C56 C55 -174.5(3) . . . . ?
C50 C51 C52 C53 175.4(3) . . . . ?
C50 C47 C48 C49 178.1(4) . . . . ?
C50 C47 C46 C45 -177.6(4) . . . . ?
C43 C40 C39 C38 -179.3(3) . . . . ?
C43 C44 C45 C46 176.8(3) . . . . ?
C43 C44 C49 C48 -176.5(3) . . . . ?
C52 C51 C56 C55 1.8(5) . . . . ?
C52 C51 C50 C47 -82.0(4) . . . . ?
C57 C58 C63 C62 -179.8(3) . . . . ?
C57 C58 C59 C60 -179.7(3) . . . . ?
C57 C54 C55 C56 177.9(3) . . . . ?
C57 C54 C53 C52 -177.2(3) . . . . ?
C53 C54 C55 C56 -2.2(5) . . . . ?
C53 C54 C57 C58 89.9(4) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C11 C12 C15 C16 -92.7(5) . . . . ?
C15 C12 C13 C14 -172.0(3) . . . . ?
C15 C12 C11 C10 171.7(3) . . . . ?
C15 C16 C21 C20 -177.7(4) . . . . ?
C15 C16 C17 C18 178.0(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.182 0.192 0.570 12 0 ' '
2 0.370 0.346 0.914 61 12 ' '
3 0.630 0.654 0.086 61 12 ' '
4 0.817 0.808 0.430 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
