# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# 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_HETPEG
_database_code_depnum_ccdc_archive 'CCDC 1946087'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          425.6
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H62 O12'
_chemical_formula_weight         975.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0972(7)
_cell_length_b                   14.7659(8)
_cell_length_c                   15.4910(9)
_cell_angle_alpha                101.433(2)
_cell_angle_beta                 107.441(2)
_cell_angle_gamma                94.2990(10)
_cell_volume                     2560.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    11901
_cell_measurement_theta_min      3.135
_cell_measurement_theta_max      27.420

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24934
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11517
_reflns_number_gt                5596
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (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)+(0.1086P)²+1.0592P] 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         11517
_refine_ls_number_parameters     659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2545
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8374(2) 0.85141(16) 1.19306(15) 0.0637(6) Uani 1 1 d . . . . .
O2 O 0.9275(2) 0.97814(18) 1.37072(18) 0.0705(7) Uani 1 1 d . . . . .
O3 O 0.6495(2) 1.04351(19) 1.38194(17) 0.0701(7) Uani 1 1 d . . . . .
O4 O 0.4104(2) 0.98141(15) 1.34810(16) 0.0579(6) Uani 1 1 d . . . . .
O5 O 0.2056(2) 0.83396(16) 1.27758(16) 0.0585(6) Uani 1 1 d . . . . .
O6 O 0.12979(19) 0.68575(16) 1.09691(16) 0.0601(6) Uani 1 1 d . . . . .
O7 O 0.0866(2) 0.45745(19) 0.72108(17) 0.0685(7) Uani 1 1 d . . . . .
O8A O -0.0045(3) 0.3165(2) 0.5520(2) 0.0742(13) Uani 0.850(8) 1 d . . P A 1
O8B O -0.0200(17) 0.4139(13) 0.5244(13) 0.072(7) Uani 0.150(8) 1 d . . P A 2
O9 O -0.2075(2) 0.2620(2) 0.31265(18) 0.0843(9) Uani 1 1 d . . . . .
O10 O -0.3129(2) 0.17315(18) 0.06589(17) 0.0699(7) Uani 1 1 d . . . . .
O11 O -0.3487(2) 0.01652(17) -0.09142(18) 0.0676(7) Uani 1 1 d . . . . .
O12 O -0.1073(2) 0.04041(15) 0.03250(15) 0.0571(6) Uani 1 1 d . . . . .
C1 C 0.4712(2) 0.5042(2) 0.6856(2) 0.0449(7) Uani 1 1 d . . . . .
C2 C 0.4600(2) 0.4072(2) 0.6848(2) 0.0452(7) Uani 1 1 d . . . . .
C3 C 0.5115(3) 0.3742(2) 0.7667(2) 0.0601(9) Uani 1 1 d . . . . .
H1 H 0.551203 0.416954 0.822461 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5033(3) 0.2816(3) 0.7639(3) 0.0703(10) Uani 1 1 d . . . . .
H2 H 0.537888 0.261678 0.817813 0.084 Uiso 1 1 calc R U . . .
C5 C 0.4433(3) 0.2151(2) 0.6809(3) 0.0633(9) Uani 1 1 d . . . . .
H3 H 0.439674 0.151779 0.680090 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3903(3) 0.2431(2) 0.6017(2) 0.0530(8) Uani 1 1 d . . . . .
H4 H 0.349336 0.198746 0.547395 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3970(2) 0.3405(2) 0.6011(2) 0.0452(7) Uani 1 1 d . . . . .
C8 C 0.3443(2) 0.3697(2) 0.5187(2) 0.0462(7) Uani 1 1 d . . . . .
C9 C 0.3590(2) 0.4665(2) 0.5187(2) 0.0458(7) Uani 1 1 d . . . . .
C10 C 0.3130(3) 0.4985(2) 0.4357(2) 0.0558(8) Uani 1 1 d . . . . .
H5 H 0.269848 0.455889 0.380768 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3316(3) 0.5904(3) 0.4360(3) 0.0629(9) Uani 1 1 d . . . . .
H6 H 0.302290 0.609926 0.381031 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3948(3) 0.6563(2) 0.5186(3) 0.0605(9) Uani 1 1 d . . . . .
H7 H 0.406869 0.719031 0.517841 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4383(3) 0.6293(2) 0.5993(2) 0.0538(8) Uani 1 1 d . . . . .
H8 H 0.478968 0.673909 0.653481 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4226(2) 0.5333(2) 0.6022(2) 0.0452(7) Uani 1 1 d . . . . .
C15 C 0.5320(3) 0.5711(2) 0.7705(2) 0.0497(7) Uani 1 1 d . . . . .
C16 C 0.5817(3) 0.6244(2) 0.8441(2) 0.0521(8) Uani 1 1 d . . . . .
C17 C 0.6423(3) 0.6832(2) 0.9339(2) 0.0496(8) Uani 1 1 d . . . . .
C18 C 0.6838(3) 0.7780(2) 0.9465(2) 0.0576(8) Uani 1 1 d . . . . .
H11 H 0.668762 0.804736 0.895404 0.069 Uiso 1 1 calc R U . . .
C19 C 0.7465(3) 0.8315(2) 1.0334(2) 0.0599(9) Uani 1 1 d . . . . .
H12 H 0.773929 0.893990 1.040577 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7691(3) 0.7931(2) 1.1102(2) 0.0528(8) Uani 1 1 d . . . . .
C21 C 0.7246(3) 0.7008(2) 1.1001(2) 0.0551(8) Uani 1 1 d . . . . .
H13 H 0.736045 0.675506 1.151997 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6635(3) 0.6468(2) 1.0127(2) 0.0542(8) Uani 1 1 d . . . . .
H14 H 0.635694 0.584498 1.006213 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8598(3) 0.8170(3) 1.2760(2) 0.0614(9) Uani 1 1 d . . . . .
H15 H 0.886180 0.756491 1.266346 0.074 Uiso 1 1 calc R U . . .
H16 H 0.788835 0.810129 1.292561 0.074 Uiso 1 1 calc R U . . .
C24 C 0.9526(3) 0.8861(3) 1.3522(3) 0.0681(10) Uani 1 1 d . . . . .
H17 H 0.967375 0.863785 1.408873 0.082 Uiso 1 1 calc R U . . .
H18 H 1.024268 0.887322 1.336233 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8324(3) 0.9898(3) 1.4055(3) 0.0703(10) Uani 1 1 d . . . . .
H19 H 0.859573 1.032392 1.466354 0.084 Uiso 1 1 calc R U . . .
H20 H 0.800906 0.930142 1.412232 0.084 Uiso 1 1 calc R U . . .
C26 C 0.7396(3) 1.0271(3) 1.3416(3) 0.0721(10) Uani 1 1 d . . . . .
H21 H 0.771693 1.084830 1.331620 0.086 Uiso 1 1 calc R U . . .
H22 H 0.708008 0.982590 1.281964 0.086 Uiso 1 1 calc R U . . .
C27 C 0.5569(3) 1.0837(2) 1.3291(3) 0.0627(9) Uani 1 1 d . . . . .
H23 H 0.532141 1.050804 1.264232 0.075 Uiso 1 1 calc R U . . .
H24 H 0.583355 1.148615 1.333456 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4569(3) 1.0771(2) 1.3663(3) 0.0631(9) Uani 1 1 d . . . . .
H25 H 0.483546 1.103972 1.432784 0.076 Uiso 1 1 calc R U . . .
H26 H 0.396916 1.111310 1.336617 0.076 Uiso 1 1 calc R U . . .
C29 C 0.3246(3) 0.9673(2) 1.3909(2) 0.0603(9) Uani 1 1 d . . . . .
H27 H 0.259437 0.999916 1.367211 0.072 Uiso 1 1 calc R U . . .
H28 H 0.357647 0.992100 1.457542 0.072 Uiso 1 1 calc R U . . .
C30 C 0.2824(3) 0.8649(3) 1.3708(2) 0.0600(9) Uani 1 1 d . . . . .
H29 H 0.348662 0.830597 1.379588 0.072 Uiso 1 1 calc R U . . .
H30 H 0.241525 0.853061 1.413503 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1564(3) 0.7391(2) 1.2581(3) 0.0606(9) Uani 1 1 d . . . . .
H31 H 0.118376 0.730395 1.303467 0.073 Uiso 1 1 calc R U . . .
H32 H 0.218050 0.700128 1.263134 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0689(3) 0.7100(2) 1.1623(2) 0.0586(9) Uani 1 1 d . . . . .
H33 H 0.013892 0.656834 1.158399 0.070 Uiso 1 1 calc R U . . .
H34 H 0.025342 0.760801 1.148495 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0663(3) 0.6335(2) 1.0101(2) 0.0489(7) Uani 1 1 d . . . . .
C34 C -0.0537(3) 0.6145(2) 0.9759(2) 0.0549(8) Uani 1 1 d . . . . .
H35 H -0.098324 0.636987 1.012794 0.066 Uiso 1 1 calc R U . . .
C35 C -0.1085(3) 0.5608(2) 0.8850(3) 0.0581(9) Uani 1 1 d . . . . .
H36 H -0.189808 0.547977 0.862503 0.070 Uiso 1 1 calc R U . . .
C36 C -0.0459(3) 0.5269(2) 0.8286(3) 0.0551(8) Uani 1 1 d . . . . .
H37 H -0.084243 0.492313 0.768289 0.066 Uiso 1 1 calc R U . . .
C37 C 0.0787(3) 0.5450(2) 0.8631(2) 0.0471(7) Uani 1 1 d . . . . .
C38 C 0.1491(3) 0.5102(2) 0.8081(2) 0.0532(8) Uani 1 1 d . . . . .
C39 C 0.2685(3) 0.5291(2) 0.8425(3) 0.0594(9) Uani 1 1 d . . . . .
H38 H 0.313325 0.506082 0.805942 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3234(3) 0.5835(2) 0.9332(3) 0.0611(9) Uani 1 1 d . . . . .
H39 H 0.404706 0.596252 0.956114 0.073 Uiso 1 1 calc R U . . .
C41 C 0.2600(3) 0.6178(2) 0.9881(3) 0.0558(8) Uani 1 1 d . . . . .
H40 H 0.298043 0.653517 1.047981 0.067 Uiso 1 1 calc R U . . .
C42 C 0.1358(3) 0.5992(2) 0.9542(2) 0.0470(7) Uani 1 1 d . . . . .
C43 C 0.1483(3) 0.4324(3) 0.6567(3) 0.0722(11) Uani 1 1 d . . . . .
H41 H 0.193745 0.383134 0.672427 0.087 Uiso 1 1 calc R U . . .
H42 H 0.201348 0.485901 0.658515 0.087 Uiso 1 1 calc R U . . .
C44 C 0.0600(4) 0.3997(4) 0.5622(3) 0.0903(15) Uani 1 1 d . . . . .
H43A H 0.008067 0.446127 0.551134 0.108 Uiso 0.850(8) 1 calc R U P A 1
H44A H 0.099877 0.393436 0.515988 0.108 Uiso 0.850(8) 1 calc R U P A 1
H43B H 0.106749 0.405688 0.521991 0.108 Uiso 0.150(8) 1 calc R U P A 2
H44B H 0.044490 0.333069 0.556951 0.108 Uiso 0.150(8) 1 calc R U P A 2
C45 C -0.1122(4) 0.3013(5) 0.4743(3) 0.1074(18) Uani 1 1 d . . . . .
H45A H -0.161457 0.246782 0.475230 0.129 Uiso 0.850(8) 1 calc R U P A 1
H46A H -0.153477 0.354507 0.482571 0.129 Uiso 0.850(8) 1 calc R U P A 1
H45B H -0.083105 0.253839 0.506932 0.129 Uiso 0.150(8) 1 calc R U P A 2
H46B H -0.193179 0.304828 0.470558 0.129 Uiso 0.150(8) 1 calc R U P A 2
C46 C -0.0949(4) 0.2873(4) 0.3808(3) 0.0964(16) Uani 1 1 d . . . . .
H47 H -0.055982 0.344431 0.374668 0.116 Uiso 1 1 calc R U . . .
H48 H -0.047051 0.238336 0.373315 0.116 Uiso 1 1 calc R U . . .
C47 C -0.2014(3) 0.2390(3) 0.2210(3) 0.0703(10) Uani 1 1 d . . . . .
H49 H -0.151116 0.191438 0.215917 0.084 Uiso 1 1 calc R U . . .
H50 H -0.169015 0.293813 0.206117 0.084 Uiso 1 1 calc R U . . .
C48 C -0.3221(4) 0.2039(3) 0.1553(3) 0.0741(11) Uani 1 1 d . . . . .
H51 H -0.357494 0.152753 0.173507 0.089 Uiso 1 1 calc R U . . .
H52 H -0.370580 0.253331 0.155650 0.089 Uiso 1 1 calc R U . . .
C49 C -0.4223(4) 0.1369(3) -0.0039(3) 0.0781(12) Uani 1 1 d . . . . .
H53 H -0.471395 0.185774 -0.010237 0.094 Uiso 1 1 calc R U . . .
H54 H -0.461915 0.087331 0.013429 0.094 Uiso 1 1 calc R U . . .
C50 C -0.4023(4) 0.0999(3) -0.0940(3) 0.0773(12) Uani 1 1 d . . . . .
H55 H -0.476493 0.086366 -0.144030 0.093 Uiso 1 1 calc R U . . .
H56 H -0.352131 0.146798 -0.106182 0.093 Uiso 1 1 calc R U . . .
C51 C -0.2464(3) 0.0184(2) -0.1194(2) 0.0620(9) Uani 1 1 d . . . . .
H57 H -0.263071 0.039678 -0.176712 0.074 Uiso 1 1 calc R U . . .
H58 H -0.227633 -0.044628 -0.132058 0.074 Uiso 1 1 calc R U . . .
C52 C -0.1415(3) 0.0808(2) -0.0474(2) 0.0600(9) Uani 1 1 d . . . . .
H59 H -0.077499 0.085985 -0.072535 0.072 Uiso 1 1 calc R U . . .
H60 H -0.161055 0.142737 -0.029588 0.072 Uiso 1 1 calc R U . . .
C53 C -0.0238(3) 0.0940(2) 0.1108(2) 0.0489(7) Uani 1 1 d . . . . .
C54 C 0.0408(3) 0.1764(2) 0.1138(2) 0.0541(8) Uani 1 1 d . . . . .
H61 H 0.030647 0.198335 0.060059 0.065 Uiso 1 1 calc R U . . .
C55 C 0.1208(3) 0.2262(2) 0.1974(2) 0.0563(8) Uani 1 1 d . . . . .
H62 H 0.163685 0.281935 0.199264 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1383(3) 0.1946(2) 0.2787(2) 0.0469(7) Uani 1 1 d . . . . .
C57 C 0.0738(3) 0.1097(2) 0.2738(2) 0.0531(8) Uani 1 1 d . . . . .
H63 H 0.084755 0.086938 0.327131 0.064 Uiso 1 1 calc R U . . .
C58 C -0.0059(3) 0.0594(2) 0.1905(2) 0.0521(8) Uani 1 1 d . . . . .
H64 H -0.047407 0.002650 0.187723 0.062 Uiso 1 1 calc R U . . .
C59 C 0.2157(3) 0.2516(2) 0.3649(2) 0.0528(8) Uani 1 1 d . . . . .
C60 C 0.2769(3) 0.3038(2) 0.4359(2) 0.0505(8) 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
O1 C20 1.375(4) . ?
O1 C23 1.433(4) . ?
O2 C24 1.408(4) . ?
O2 C25 1.417(4) . ?
O3 C27 1.422(4) . ?
O3 C26 1.423(4) . ?
O4 C29 1.413(4) . ?
O4 C28 1.421(4) . ?
O5 C31 1.417(4) . ?
O5 C30 1.424(4) . ?
O6 C33 1.369(4) . ?
O6 C32 1.429(4) . ?
O7 C38 1.371(4) . ?
O7 C43 1.424(4) . ?
O8A C44 1.359(6) . ?
O8A C45 1.451(5) . ?
O8B C44 1.031(17) . ?
O8B C45 1.82(2) . ?
O9 C46 1.419(5) . ?
O9 C47 1.418(4) . ?
O10 C48 1.410(4) . ?
O10 C49 1.419(4) . ?
O11 C51 1.429(5) . ?
O11 C50 1.436(4) . ?
O12 C53 1.372(3) . ?
O12 C52 1.442(4) . ?
C1 C14 1.415(4) . ?
C1 C2 1.425(4) . ?
C1 C15 1.429(4) . ?
C2 C7 1.422(4) . ?
C2 C3 1.432(4) . ?
C3 C4 1.355(5) . ?
C3 H1 0.9300 . ?
C4 C5 1.406(5) . ?
C4 H2 0.9300 . ?
C5 C6 1.364(5) . ?
C5 H3 0.9300 . ?
C6 C7 1.435(4) . ?
C6 H4 0.9300 . ?
C7 C8 1.411(4) . ?
C8 C60 1.420(4) . ?
C8 C9 1.428(4) . ?
C9 C14 1.421(4) . ?
C9 C10 1.428(4) . ?
C10 C11 1.357(5) . ?
C10 H5 0.9300 . ?
C11 C12 1.407(5) . ?
C11 H6 0.9300 . ?
C12 C13 1.353(5) . ?
C12 H7 0.9300 . ?
C13 C14 1.428(4) . ?
C13 H8 0.9300 . ?
C15 C16 1.201(4) . ?
C16 C17 1.428(4) . ?
C17 C22 1.393(5) . ?
C17 C18 1.406(5) . ?
C18 C19 1.375(4) . ?
C18 H11 0.9300 . ?
C19 C20 1.382(5) . ?
C19 H12 0.9300 . ?
C20 C21 1.388(5) . ?
C21 C22 1.378(4) . ?
C21 H13 0.9300 . ?
C22 H14 0.9300 . ?
C23 C24 1.500(5) . ?
C23 H15 0.9700 . ?
C23 H16 0.9700 . ?
C24 H17 0.9700 . ?
C24 H18 0.9700 . ?
C25 C26 1.479(5) . ?
C25 H19 0.9700 . ?
C25 H20 0.9700 . ?
C26 H21 0.9700 . ?
C26 H22 0.9700 . ?
C27 C28 1.492(5) . ?
C27 H23 0.9700 . ?
C27 H24 0.9700 . ?
C28 H25 0.9700 . ?
C28 H26 0.9700 . ?
C29 C30 1.499(5) . ?
C29 H27 0.9700 . ?
C29 H28 0.9700 . ?
C30 H29 0.9700 . ?
C30 H30 0.9700 . ?
C31 C32 1.499(5) . ?
C31 H31 0.9700 . ?
C31 H32 0.9700 . ?
C32 H33 0.9700 . ?
C32 H34 0.9700 . ?
C33 C34 1.373(4) . ?
C33 C42 1.428(4) . ?
C34 C35 1.404(5) . ?
C34 H35 0.9300 . ?
C35 C36 1.367(5) . ?
C35 H36 0.9300 . ?
C36 C37 1.424(4) . ?
C36 H37 0.9300 . ?
C37 C42 1.412(4) . ?
C37 C38 1.430(4) . ?
C38 C39 1.367(4) . ?
C39 C40 1.405(5) . ?
C39 H38 0.9300 . ?
C40 C41 1.359(5) . ?
C40 H39 0.9300 . ?
C41 C42 1.420(4) . ?
C41 H40 0.9300 . ?
C43 C44 1.491(6) . ?
C43 H41 0.9700 . ?
C43 H42 0.9700 . ?
C44 H43A 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H43B 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.501(6) . ?
C45 H45A 0.9700 . ?
C45 H46A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H46B 0.9700 . ?
C46 H47 0.9700 . ?
C46 H48 0.9700 . ?
C47 C48 1.492(5) . ?
C47 H49 0.9700 . ?
C47 H50 0.9700 . ?
C48 H51 0.9700 . ?
C48 H52 0.9700 . ?
C49 C50 1.491(6) . ?
C49 H53 0.9700 . ?
C49 H54 0.9700 . ?
C50 H55 0.9700 . ?
C50 H56 0.9700 . ?
C51 C52 1.508(5) . ?
C51 H57 0.9700 . ?
C51 H58 0.9700 . ?
C52 H59 0.9700 . ?
C52 H60 0.9700 . ?
C53 C54 1.380(4) . ?
C53 C58 1.393(5) . ?
C54 C55 1.386(4) . ?
C54 H61 0.9300 . ?
C55 C56 1.391(5) . ?
C55 H62 0.9300 . ?
C56 C57 1.403(4) . ?
C56 C59 1.433(4) . ?
C57 C58 1.383(4) . ?
C57 H63 0.9300 . ?
C58 H64 0.9300 . ?
C59 C60 1.202(4) . ?

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
C20 O1 C23 118.4(3) . . ?
C24 O2 C25 115.3(3) . . ?
C27 O3 C26 114.3(3) . . ?
C29 O4 C28 112.6(3) . . ?
C31 O5 C30 111.5(3) . . ?
C33 O6 C32 117.7(3) . . ?
C38 O7 C43 117.9(3) . . ?
C44 O8A C45 111.0(4) . . ?
C44 O8B C45 105.5(14) . . ?
C46 O9 C47 112.2(3) . . ?
C48 O10 C49 113.4(3) . . ?
C51 O11 C50 113.8(3) . . ?
C53 O12 C52 116.8(2) . . ?
C14 C1 C2 119.7(3) . . ?
C14 C1 C15 120.6(3) . . ?
C2 C1 C15 119.7(3) . . ?
C7 C2 C1 120.0(3) . . ?
C7 C2 C3 118.3(3) . . ?
C1 C2 C3 121.7(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H1 119.6 . . ?
C2 C3 H1 119.6 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H2 119.5 . . ?
C5 C4 H2 119.5 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H3 119.9 . . ?
C4 C5 H3 119.9 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H4 119.7 . . ?
C7 C6 H4 119.7 . . ?
C8 C7 C2 120.4(3) . . ?
C8 C7 C6 120.9(3) . . ?
C2 C7 C6 118.8(3) . . ?
C7 C8 C60 120.7(3) . . ?
C7 C8 C9 119.6(3) . . ?
C60 C8 C9 119.6(3) . . ?
C14 C9 C8 120.0(3) . . ?
C14 C9 C10 118.5(3) . . ?
C8 C9 C10 121.4(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H5 119.6 . . ?
C9 C10 H5 119.6 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H6 119.7 . . ?
C12 C11 H6 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H7 119.7 . . ?
C11 C12 H7 119.7 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H8 119.6 . . ?
C14 C13 H8 119.6 . . ?
C1 C14 C9 120.2(3) . . ?
C1 C14 C13 121.1(3) . . ?
C9 C14 C13 118.6(3) . . ?
C16 C15 C1 176.9(4) . . ?
C15 C16 C17 176.7(4) . . ?
C22 C17 C18 117.7(3) . . ?
C22 C17 C16 120.0(3) . . ?
C18 C17 C16 122.4(3) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H11 119.6 . . ?
C17 C18 H11 119.6 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H12 119.8 . . ?
C20 C19 H12 119.8 . . ?
O1 C20 C19 115.6(3) . . ?
O1 C20 C21 124.5(3) . . ?
C19 C20 C21 119.8(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H13 120.2 . . ?
C20 C21 H13 120.2 . . ?
C21 C22 C17 121.6(3) . . ?
C21 C22 H14 119.2 . . ?
C17 C22 H14 119.2 . . ?
O1 C23 C24 107.7(3) . . ?
O1 C23 H15 110.2 . . ?
C24 C23 H15 110.2 . . ?
O1 C23 H16 110.2 . . ?
C24 C23 H16 110.2 . . ?
H15 C23 H16 108.5 . . ?
O2 C24 C23 116.1(3) . . ?
O2 C24 H17 108.3 . . ?
C23 C24 H17 108.3 . . ?
O2 C24 H18 108.3 . . ?
C23 C24 H18 108.3 . . ?
H17 C24 H18 107.4 . . ?
O2 C25 C26 110.4(3) . . ?
O2 C25 H19 109.6 . . ?
C26 C25 H19 109.6 . . ?
O2 C25 H20 109.6 . . ?
C26 C25 H20 109.6 . . ?
H19 C25 H20 108.1 . . ?
O3 C26 C25 108.6(3) . . ?
O3 C26 H21 110.0 . . ?
C25 C26 H21 110.0 . . ?
O3 C26 H22 110.0 . . ?
C25 C26 H22 110.0 . . ?
H21 C26 H22 108.4 . . ?
O3 C27 C28 108.8(3) . . ?
O3 C27 H23 109.9 . . ?
C28 C27 H23 109.9 . . ?
O3 C27 H24 109.9 . . ?
C28 C27 H24 109.9 . . ?
H23 C27 H24 108.3 . . ?
O4 C28 C27 108.5(3) . . ?
O4 C28 H25 110.0 . . ?
C27 C28 H25 110.0 . . ?
O4 C28 H26 110.0 . . ?
C27 C28 H26 110.0 . . ?
H25 C28 H26 108.4 . . ?
O4 C29 C30 109.4(3) . . ?
O4 C29 H27 109.8 . . ?
C30 C29 H27 109.8 . . ?
O4 C29 H28 109.8 . . ?
C30 C29 H28 109.8 . . ?
H27 C29 H28 108.2 . . ?
O5 C30 C29 109.8(3) . . ?
O5 C30 H29 109.7 . . ?
C29 C30 H29 109.7 . . ?
O5 C30 H30 109.7 . . ?
C29 C30 H30 109.7 . . ?
H29 C30 H30 108.2 . . ?
O5 C31 C32 110.7(3) . . ?
O5 C31 H31 109.5 . . ?
C32 C31 H31 109.5 . . ?
O5 C31 H32 109.5 . . ?
C32 C31 H32 109.5 . . ?
H31 C31 H32 108.1 . . ?
O6 C32 C31 108.7(3) . . ?
O6 C32 H33 109.9 . . ?
C31 C32 H33 109.9 . . ?
O6 C32 H34 109.9 . . ?
C31 C32 H34 109.9 . . ?
H33 C32 H34 108.3 . . ?
O6 C33 C34 125.1(3) . . ?
O6 C33 C42 114.2(3) . . ?
C34 C33 C42 120.7(3) . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H35 120.2 . . ?
C35 C34 H35 120.2 . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H36 119.1 . . ?
C34 C35 H36 119.1 . . ?
C35 C36 C37 119.4(3) . . ?
C35 C36 H37 120.3 . . ?
C37 C36 H37 120.3 . . ?
C42 C37 C36 119.7(3) . . ?
C42 C37 C38 118.2(3) . . ?
C36 C37 C38 122.0(3) . . ?
C39 C38 O7 124.7(3) . . ?
C39 C38 C37 121.0(3) . . ?
O7 C38 C37 114.3(3) . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H38 120.1 . . ?
C40 C39 H38 120.1 . . ?
C41 C40 C39 121.3(3) . . ?
C41 C40 H39 119.4 . . ?
C39 C40 H39 119.4 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H40 119.9 . . ?
C42 C41 H40 119.9 . . ?
C37 C42 C41 119.5(3) . . ?
C37 C42 C33 118.7(3) . . ?
C41 C42 C33 121.8(3) . . ?
O7 C43 C44 107.7(3) . . ?
O7 C43 H41 110.2 . . ?
C44 C43 H41 110.2 . . ?
O7 C43 H42 110.2 . . ?
C44 C43 H42 110.2 . . ?
H41 C43 H42 108.5 . . ?
O8B C44 C43 139.2(12) . . ?
O8A C44 C43 112.2(5) . . ?
O8A C44 H43A 109.2 . . ?
C43 C44 H43A 109.2 . . ?
O8A C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
H43A C44 H44A 107.9 . . ?
O8B C44 H43B 102.3 . . ?
C43 C44 H43B 102.3 . . ?
O8B C44 H44B 102.3 . . ?
C43 C44 H44B 102.3 . . ?
H43B C44 H44B 104.8 . . ?
C46 C45 O8A 114.3(4) . . ?
C46 C45 O8B 96.3(7) . . ?
C46 C45 H45A 108.7 . . ?
O8A C45 H45A 108.7 . . ?
C46 C45 H46A 108.7 . . ?
O8A C45 H46A 108.7 . . ?
H45A C45 H46A 107.6 . . ?
C46 C45 H45B 112.5 . . ?
O8B C45 H45B 112.5 . . ?
C46 C45 H46B 112.5 . . ?
O8B C45 H46B 112.5 . . ?
H45B C45 H46B 110.0 . . ?
O9 C46 C45 107.2(4) . . ?
O9 C46 H47 110.3 . . ?
C45 C46 H47 110.3 . . ?
O9 C46 H48 110.3 . . ?
C45 C46 H48 110.3 . . ?
H47 C46 H48 108.5 . . ?
O9 C47 C48 108.3(3) . . ?
O9 C47 H49 110.0 . . ?
C48 C47 H49 110.0 . . ?
O9 C47 H50 110.0 . . ?
C48 C47 H50 110.0 . . ?
H49 C47 H50 108.4 . . ?
O10 C48 C47 107.4(3) . . ?
O10 C48 H51 110.2 . . ?
C47 C48 H51 110.2 . . ?
O10 C48 H52 110.2 . . ?
C47 C48 H52 110.2 . . ?
H51 C48 H52 108.5 . . ?
O10 C49 C50 109.2(4) . . ?
O10 C49 H53 109.8 . . ?
C50 C49 H53 109.8 . . ?
O10 C49 H54 109.8 . . ?
C50 C49 H54 109.8 . . ?
H53 C49 H54 108.3 . . ?
O11 C50 C49 110.6(3) . . ?
O11 C50 H55 109.5 . . ?
C49 C50 H55 109.5 . . ?
O11 C50 H56 109.5 . . ?
C49 C50 H56 109.5 . . ?
H55 C50 H56 108.1 . . ?
O11 C51 C52 113.2(3) . . ?
O11 C51 H57 108.9 . . ?
C52 C51 H57 108.9 . . ?
O11 C51 H58 108.9 . . ?
C52 C51 H58 108.9 . . ?
H57 C51 H58 107.8 . . ?
O12 C52 C51 108.3(3) . . ?
O12 C52 H59 110.0 . . ?
C51 C52 H59 110.0 . . ?
O12 C52 H60 110.0 . . ?
C51 C52 H60 110.0 . . ?
H59 C52 H60 108.4 . . ?
O12 C53 C54 124.5(3) . . ?
O12 C53 C58 115.2(3) . . ?
C54 C53 C58 120.3(3) . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H61 120.2 . . ?
C55 C54 H61 120.2 . . ?
C54 C55 C56 121.4(3) . . ?
C54 C55 H62 119.3 . . ?
C56 C55 H62 119.3 . . ?
C55 C56 C57 118.2(3) . . ?
C55 C56 C59 119.5(3) . . ?
C57 C56 C59 122.2(3) . . ?
C58 C57 C56 120.8(3) . . ?
C58 C57 H63 119.6 . . ?
C56 C57 H63 119.6 . . ?
C57 C58 C53 119.7(3) . . ?
C57 C58 H64 120.2 . . ?
C53 C58 H64 120.2 . . ?
C60 C59 C56 175.9(3) . . ?
C59 C60 C8 176.4(3) . . ?

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
C14 C1 C2 C7 -2.0(4) . . . . ?
C15 C1 C2 C7 178.4(3) . . . . ?
C14 C1 C2 C3 177.5(3) . . . . ?
C15 C1 C2 C3 -2.0(4) . . . . ?
C7 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C1 C2 C7 C8 -0.7(4) . . . . ?
C3 C2 C7 C8 179.7(3) . . . . ?
C1 C2 C7 C6 178.1(3) . . . . ?
C3 C2 C7 C6 -1.5(4) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C2 C7 C8 C60 -177.2(3) . . . . ?
C6 C7 C8 C60 4.0(4) . . . . ?
C2 C7 C8 C9 3.0(4) . . . . ?
C6 C7 C8 C9 -175.8(3) . . . . ?
C7 C8 C9 C14 -2.5(4) . . . . ?
C60 C8 C9 C14 177.7(3) . . . . ?
C7 C8 C9 C10 176.2(3) . . . . ?
C60 C8 C9 C10 -3.6(4) . . . . ?
C14 C9 C10 C11 1.3(5) . . . . ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C2 C1 C14 C9 2.5(4) . . . . ?
C15 C1 C14 C9 -178.0(3) . . . . ?
C2 C1 C14 C13 -176.2(3) . . . . ?
C15 C1 C14 C13 3.4(4) . . . . ?
C8 C9 C14 C1 -0.2(4) . . . . ?
C10 C9 C14 C1 -179.0(3) . . . . ?
C8 C9 C14 C13 178.4(3) . . . . ?
C10 C9 C14 C13 -0.3(4) . . . . ?
C12 C13 C14 C1 177.9(3) . . . . ?
C12 C13 C14 C9 -0.8(5) . . . . ?
C22 C17 C18 C19 2.1(5) . . . . ?
C16 C17 C18 C19 -176.9(3) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C23 O1 C20 C19 177.3(3) . . . . ?
C23 O1 C20 C21 -3.5(5) . . . . ?
C18 C19 C20 O1 176.9(3) . . . . ?
C18 C19 C20 C21 -2.3(5) . . . . ?
O1 C20 C21 C22 -175.7(3) . . . . ?
C19 C20 C21 C22 3.4(5) . . . . ?
C20 C21 C22 C17 -1.7(5) . . . . ?
C18 C17 C22 C21 -1.0(5) . . . . ?
C16 C17 C22 C21 178.0(3) . . . . ?
C20 O1 C23 C24 169.8(3) . . . . ?
C25 O2 C24 C23 65.0(4) . . . . ?
O1 C23 C24 O2 57.2(4) . . . . ?
C24 O2 C25 C26 -119.3(4) . . . . ?
C27 O3 C26 C25 177.2(3) . . . . ?
O2 C25 C26 O3 -176.2(3) . . . . ?
C26 O3 C27 C28 167.1(3) . . . . ?
C29 O4 C28 C27 172.7(3) . . . . ?
O3 C27 C28 O4 -67.0(4) . . . . ?
C28 O4 C29 C30 -178.4(3) . . . . ?
C31 O5 C30 C29 -175.3(3) . . . . ?
O4 C29 C30 O5 -75.8(4) . . . . ?
C30 O5 C31 C32 175.6(3) . . . . ?
C33 O6 C32 C31 162.3(3) . . . . ?
O5 C31 C32 O6 83.0(3) . . . . ?
C32 O6 C33 C34 10.5(5) . . . . ?
C32 O6 C33 C42 -170.1(3) . . . . ?
O6 C33 C34 C35 179.2(3) . . . . ?
C42 C33 C34 C35 -0.1(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C42 -1.3(5) . . . . ?
C35 C36 C37 C38 179.0(3) . . . . ?
C43 O7 C38 C39 -10.2(5) . . . . ?
C43 O7 C38 C37 170.4(3) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C36 C37 C38 C39 179.5(3) . . . . ?
C42 C37 C38 O7 179.3(3) . . . . ?
C36 C37 C38 O7 -1.0(5) . . . . ?
O7 C38 C39 C40 -179.4(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C36 C37 C42 C41 -179.4(3) . . . . ?
C38 C37 C42 C41 0.3(4) . . . . ?
C36 C37 C42 C33 0.8(4) . . . . ?
C38 C37 C42 C33 -179.4(3) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C40 C41 C42 C33 179.6(3) . . . . ?
O6 C33 C42 C37 -179.6(3) . . . . ?
C34 C33 C42 C37 -0.1(5) . . . . ?
O6 C33 C42 C41 0.7(4) . . . . ?
C34 C33 C42 C41 -179.9(3) . . . . ?
C38 O7 C43 C44 -164.5(4) . . . . ?
C45 O8B C44 C43 -130.8(12) . . . . ?
C45 O8A C44 C43 160.9(4) . . . . ?
O7 C43 C44 O8B 35(2) . . . . ?
O7 C43 C44 O8A -69.5(5) . . . . ?
C44 O8A C45 C46 67.6(6) . . . . ?
C44 O8B C45 C46 -97.4(14) . . . . ?
C47 O9 C46 C45 -174.9(4) . . . . ?
O8A C45 C46 O9 172.9(4) . . . . ?
O8B C45 C46 O9 -130.8(7) . . . . ?
C46 O9 C47 C48 174.1(4) . . . . ?
C49 O10 C48 C47 179.5(3) . . . . ?
O9 C47 C48 O10 -174.5(3) . . . . ?
C48 O10 C49 C50 -175.8(3) . . . . ?
C51 O11 C50 C49 -128.9(4) . . . . ?
O10 C49 C50 O11 70.2(4) . . . . ?
C50 O11 C51 C52 73.9(4) . . . . ?
C53 O12 C52 C51 -170.9(3) . . . . ?
O11 C51 C52 O12 67.0(4) . . . . ?
C52 O12 C53 C54 -10.0(5) . . . . ?
C52 O12 C53 C58 170.5(3) . . . . ?
O12 C53 C54 C55 178.3(3) . . . . ?
C58 C53 C54 C55 -2.2(5) . . . . ?
C53 C54 C55 C56 0.5(5) . . . . ?
C54 C55 C56 C57 1.0(5) . . . . ?
C54 C55 C56 C59 -175.5(3) . . . . ?
C55 C56 C57 C58 -0.7(5) . . . . ?
C59 C56 C57 C58 175.7(3) . . . . ?
C56 C57 C58 C53 -1.0(5) . . . . ?
O12 C53 C58 C57 -178.0(3) . . . . ?
C54 C53 C58 C57 2.5(5) . . . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.072

