# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2193890'
loop_
_audit_author_name
_audit_author_address
'Peng AN'
;Yunnan University
China
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H102 O2'
_chemical_formula_sum            'C124 H102 O2'
_chemical_formula_weight         1624.05
_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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1038(17)
_cell_length_b                   24.540(3)
_cell_length_c                   26.560(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.069(4)
_cell_angle_gamma                90
_cell_volume                     10455.2(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8261
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9029.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35100
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-III D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                4123
_reflns_number_total             8885
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1053
_refine_ls_restrained_S_all      1.045
_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)+(0.1937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C50(H50), C27(H27), C39(H39), C10(H10), C37(H37), C29(H29), C48(H48),
 C8(H8), C23(H23), C4(H4), C20(H20), C3(H3), C22(H22), C21(H21)
2.b Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C62(H62A,H62B,
 H62C), C61(H61A,H61B,H61C), C58(H58A,H58B,H58C), C46(H46A,H46B,H46C), C45(H45A,
 H45B,H45C), C59(H59A,H59B,H59C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C)
;
_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
O1 O 0.5588(2) 0.64275(13) 0.30370(12) 0.0393(9) Uani 1 1 d . . . . .
C17 C 0.4981(3) 0.6813(2) 0.30995(18) 0.0367(12) Uani 1 1 d . . . . .
C24 C 0.3553(4) 0.7436(2) 0.31794(17) 0.0400(13) Uani 1 1 d . . . . .
C1 C 0.6340(4) 0.6571(2) 0.32959(19) 0.0402(13) Uani 1 1 d . . . . .
C33 C 0.4526(3) 0.5951(2) 0.47476(17) 0.0390(13) Uani 1 1 d . . . . .
C34 C 0.5393(4) 0.5941(2) 0.49171(17) 0.0385(13) Uani 1 1 d . . . . .
C32 C 0.4271(4) 0.6237(2) 0.43034(17) 0.0388(13) Uani 1 1 d . . . . .
C19 C 0.4087(4) 0.7539(2) 0.27968(18) 0.0391(13) Uani 1 1 d . . . . .
C41 C 0.4197(4) 0.5412(2) 0.54931(18) 0.0435(14) Uani 1 1 d . . . . .
C15 C 0.4857(4) 0.6429(2) 0.39760(17) 0.0409(14) Uani 1 1 d . . . . .
C13 C 0.5979(3) 0.6181(2) 0.46229(18) 0.0385(13) Uani 1 1 d . . . . .
C36 C 0.6495(4) 0.5735(2) 0.55980(18) 0.0459(15) Uani 1 1 d . . . . .
C26 C 0.3126(4) 0.6695(2) 0.37858(18) 0.0422(13) Uani 1 1 d . . . . .
C18 C 0.4773(4) 0.7181(2) 0.27378(17) 0.0408(13) Uani 1 1 d . . . . .
C16 C 0.4534(3) 0.6742(2) 0.35425(17) 0.0365(12) Uani 1 1 d . . . . .
C14 C 0.5744(4) 0.6376(2) 0.41280(18) 0.0399(13) Uani 1 1 d . . . . .
C2 C 0.6981(4) 0.6708(2) 0.3011(2) 0.0472(14) Uani 1 1 d . . . . .
H2 H 0.690433 0.669949 0.265280 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5667(4) 0.5682(2) 0.53978(17) 0.0420(14) Uani 1 1 d . . . . .
C43 C 0.3069(4) 0.5722(2) 0.48783(19) 0.0477(15) Uani 1 1 d . . . . .
C50 C 0.3575(4) 0.5179(2) 0.57773(19) 0.0462(14) Uani 1 1 d . . . . .
H50 H 0.374264 0.498843 0.608055 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3405(4) 0.6314(2) 0.41727(18) 0.0410(13) Uani 1 1 d . . . . .
C6 C 0.6409(3) 0.6563(2) 0.38328(18) 0.0388(13) Uani 1 1 d . . . . .
C42 C 0.3943(4) 0.5691(2) 0.50455(17) 0.0402(13) Uani 1 1 d . . . . .
C38 C 0.6170(4) 0.5208(2) 0.63443(18) 0.0445(14) Uani 1 1 d . . . . .
C25 C 0.3737(4) 0.6970(2) 0.35177(17) 0.0414(14) Uani 1 1 d . . . . .
C30 C 0.2805(4) 0.6036(2) 0.44218(17) 0.0436(14) Uani 1 1 d . . . . .
C27 C 0.2265(4) 0.6713(2) 0.36253(18) 0.0449(14) Uani 1 1 d . . . . .
H27 H 0.208053 0.695491 0.335947 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5079(4) 0.5404(2) 0.56731(18) 0.0422(13) Uani 1 1 d . . . . .
C5 C 0.7204(4) 0.6682(2) 0.40719(19) 0.0485(15) Uani 1 1 d . . . . .
C7 C 0.7388(4) 0.6585(2) 0.46064(19) 0.0459(14) Uani 1 1 d . . . . .
C39 C 0.5349(4) 0.5162(2) 0.61391(19) 0.0478(15) Uani 1 1 d . . . . .
H39 H 0.496225 0.496255 0.631691 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6814(4) 0.6265(2) 0.48533(17) 0.0408(13) Uani 1 1 d . . . . .
C11 C 0.7062(4) 0.6074(2) 0.53428(18) 0.0425(14) Uani 1 1 d . . . . .
C28 C 0.1680(4) 0.6394(2) 0.38388(18) 0.0464(15) Uani 1 1 d . . . . .
C10 C 0.7840(4) 0.6227(2) 0.55720(19) 0.0504(15) Uani 1 1 d . . . . .
H10 H 0.800926 0.608178 0.589667 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6737(4) 0.5478(2) 0.60680(19) 0.0498(15) Uani 1 1 d . . . . .
H37 H 0.730585 0.549205 0.619763 0.060 Uiso 1 1 calc R U . . .
C49 C 0.2730(4) 0.5223(2) 0.56239(19) 0.0461(14) Uani 1 1 d . . . . .
C29 C 0.1971(4) 0.6070(2) 0.42407(19) 0.0514(16) Uani 1 1 d . . . . .
H29 H 0.157870 0.585786 0.440263 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2493(4) 0.5482(2) 0.51854(19) 0.0478(15) Uani 1 1 d . . . . .
H48 H 0.191500 0.550502 0.507884 0.057 Uiso 1 1 calc R U . . .
C56 C 0.2062(4) 0.5027(2) 0.5972(2) 0.0534(16) Uani 1 1 d . . . . .
C8 C 0.8142(4) 0.6753(3) 0.48639(19) 0.0532(16) Uani 1 1 d . . . . .
H8 H 0.849877 0.699170 0.470158 0.064 Uiso 1 1 calc R U . . .
C44 C 0.0775(4) 0.6384(3) 0.3628(2) 0.0551(16) Uani 1 1 d . . . . .
C23 C 0.2890(4) 0.7793(2) 0.3231(2) 0.0516(15) Uani 1 1 d . . . . .
H23 H 0.254545 0.773648 0.349904 0.062 Uiso 1 1 calc R U . . .
C51 C 0.6449(4) 0.5000(2) 0.68754(19) 0.0503(15) Uani 1 1 d . . . . .
C4 C 0.7851(4) 0.6852(2) 0.3776(2) 0.0543(16) Uani 1 1 d . . . . .
H4 H 0.837171 0.696318 0.393977 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3900(4) 0.7974(2) 0.2460(2) 0.0530(16) Uani 1 1 d . . . . .
H20 H 0.424793 0.804178 0.219602 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7737(4) 0.6856(3) 0.3256(2) 0.0589(17) Uani 1 1 d . . . . .
H3 H 0.818228 0.696243 0.306494 0.071 Uiso 1 1 calc R U . . .
C9 C 0.8378(4) 0.6575(2) 0.5357(2) 0.0516(15) Uani 1 1 d . . . . .
C22 C 0.2726(4) 0.8216(2) 0.2913(2) 0.0609(18) Uani 1 1 d . . . . .
H22 H 0.227534 0.845425 0.296269 0.073 Uiso 1 1 calc R U . . .
C60 C 0.9214(4) 0.6754(3) 0.5630(2) 0.0611(18) Uani 1 1 d . . . . .
C21 C 0.3212(5) 0.8306(3) 0.2509(2) 0.0664(19) Uani 1 1 d . . . . .
H21 H 0.307446 0.858972 0.227310 0.080 Uiso 1 1 calc R U . . .
C55 C 0.2414(4) 0.4686(3) 0.6405(2) 0.0652(18) Uani 1 1 d . . . . .
H55A H 0.266151 0.435515 0.627511 0.098 Uiso 1 1 calc R U . . .
H55B H 0.196875 0.458564 0.661568 0.098 Uiso 1 1 calc R U . . .
H55C H 0.284367 0.489321 0.660704 0.098 Uiso 1 1 calc R U . . .
C57 C 0.1394(5) 0.4687(3) 0.5628(3) 0.087(2) Uani 1 1 d . . . . .
H57A H 0.114293 0.491910 0.535559 0.131 Uiso 1 1 calc R U . . .
H57B H 0.095910 0.455535 0.583335 0.131 Uiso 1 1 calc R U . . .
H57C H 0.166836 0.437499 0.548175 0.131 Uiso 1 1 calc R U . . .
C54 C 0.5894(6) 0.4564(3) 0.7056(3) 0.099(3) Uani 1 1 d . . . . .
H54A H 0.532764 0.470864 0.706528 0.148 Uiso 1 1 calc R U . . .
H54B H 0.610674 0.444749 0.739584 0.148 Uiso 1 1 calc R U . . .
H54C H 0.588333 0.425274 0.682489 0.148 Uiso 1 1 calc R U . . .
C62 C 0.9807(5) 0.6311(3) 0.5611(3) 0.103(3) Uani 1 1 d . . . . .
H62A H 0.959962 0.598983 0.578011 0.154 Uiso 1 1 calc R U . . .
H62B H 1.034521 0.642115 0.578183 0.154 Uiso 1 1 calc R U . . .
H62C H 0.987777 0.622156 0.525744 0.154 Uiso 1 1 calc R U . . .
C61 C 0.9565(5) 0.7271(3) 0.5374(3) 0.080(2) Uani 1 1 d . . . . .
H61A H 0.976442 0.716763 0.504863 0.120 Uiso 1 1 calc R U . . .
H61B H 1.002766 0.742312 0.559381 0.120 Uiso 1 1 calc R U . . .
H61C H 0.912249 0.754357 0.531771 0.120 Uiso 1 1 calc R U . . .
C58 C 0.1659(5) 0.5538(3) 0.6168(3) 0.090(3) Uani 1 1 d . . . . .
H58A H 0.208409 0.575975 0.635871 0.135 Uiso 1 1 calc R U . . .
H58B H 0.122928 0.543378 0.638917 0.135 Uiso 1 1 calc R U . . .
H58C H 0.140317 0.574972 0.588195 0.135 Uiso 1 1 calc R U . . .
C46 C 0.0219(5) 0.6492(3) 0.4047(3) 0.088(2) Uani 1 1 d . . . . .
H46A H 0.037735 0.624959 0.433282 0.132 Uiso 1 1 calc R U . . .
H46B H -0.036269 0.642470 0.392289 0.132 Uiso 1 1 calc R U . . .
H46C H 0.028343 0.687205 0.415732 0.132 Uiso 1 1 calc R U . . .
C45 C 0.0563(5) 0.6812(3) 0.3222(3) 0.089(3) Uani 1 1 d . . . . .
H45A H 0.065820 0.717659 0.336773 0.134 Uiso 1 1 calc R U . . .
H45B H -0.002316 0.677594 0.309316 0.134 Uiso 1 1 calc R U . . .
H45C H 0.091856 0.676050 0.294519 0.134 Uiso 1 1 calc R U . . .
C59 C 0.9078(5) 0.6947(3) 0.6151(2) 0.087(2) Uani 1 1 d . . . . .
H59A H 0.862209 0.721235 0.613243 0.130 Uiso 1 1 calc R U . . .
H59B H 0.958895 0.711801 0.630454 0.130 Uiso 1 1 calc R U . . .
H59C H 0.893385 0.663559 0.635798 0.130 Uiso 1 1 calc R U . . .
C47 C 0.0543(6) 0.5810(3) 0.3424(3) 0.105(3) Uani 1 1 d . . . . .
H47A H 0.076727 0.575870 0.309584 0.158 Uiso 1 1 calc R U . . .
H47B H -0.006450 0.577153 0.338378 0.158 Uiso 1 1 calc R U . . .
H47C H 0.078093 0.553462 0.366236 0.158 Uiso 1 1 calc R U . . .
C52 C 0.7295(6) 0.4719(5) 0.6905(3) 0.133(4) Uani 1 1 d . . . . .
H52A H 0.738292 0.455839 0.657641 0.200 Uiso 1 1 calc R U . . .
H52B H 0.731327 0.443107 0.716212 0.200 Uiso 1 1 calc R U . . .
H52C H 0.773481 0.498623 0.699728 0.200 Uiso 1 1 calc R U . . .
C53 C 0.6445(7) 0.5474(3) 0.7235(3) 0.125(4) Uani 1 1 d . . . . .
H53A H 0.695088 0.569150 0.721213 0.187 Uiso 1 1 calc R U . . .
H53B H 0.642949 0.533795 0.758067 0.187 Uiso 1 1 calc R U . . .
H53C H 0.595357 0.570062 0.714512 0.187 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
O1 C17 1.381(6) . ?
O1 C1 1.385(6) . ?
C17 C18 1.339(7) . ?
C17 C16 1.443(7) . ?
C24 C19 1.411(7) . ?
C24 C25 1.467(7) . ?
C24 C23 1.397(8) . ?
C1 C2 1.374(7) . ?
C1 C6 1.421(7) . ?
C33 C34 1.429(8) . ?
C33 C32 1.402(7) . ?
C33 C42 1.430(7) . ?
C34 C13 1.407(7) . ?
C34 C35 1.459(7) . ?
C32 C15 1.420(7) . ?
C32 C31 1.421(8) . ?
C19 C18 1.432(7) . ?
C19 C20 1.408(7) . ?
C41 C50 1.427(8) . ?
C41 C42 1.402(7) . ?
C41 C40 1.458(8) . ?
C15 C16 1.442(7) . ?
C15 C14 1.455(8) . ?
C13 C14 1.419(7) . ?
C13 C12 1.441(7) . ?
C36 C35 1.397(8) . ?
C36 C11 1.447(8) . ?
C36 C37 1.421(7) . ?
C26 C31 1.432(7) . ?
C26 C25 1.434(8) . ?
C26 C27 1.414(8) . ?
C18 C18 1.513(10) 2_655 ?
C16 C25 1.396(8) . ?
C14 C6 1.456(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(8) . ?
C35 C40 1.421(8) . ?
C43 C42 1.441(8) . ?
C43 C30 1.467(7) . ?
C43 C48 1.416(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.390(8) . ?
C31 C30 1.396(7) . ?
C6 C5 1.408(8) . ?
C38 C39 1.388(8) . ?
C38 C37 1.391(8) . ?
C38 C51 1.530(7) . ?
C30 C29 1.388(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(8) . ?
C40 C39 1.407(7) . ?
C5 C7 1.444(7) . ?
C5 C4 1.422(8) . ?
C7 C12 1.417(8) . ?
C7 C8 1.403(8) . ?
C39 H39 0.9500 . ?
C12 C11 1.406(7) . ?
C11 C10 1.395(8) . ?
C28 C29 1.379(7) . ?
C28 C44 1.514(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(8) . ?
C37 H37 0.9500 . ?
C49 C48 1.352(7) . ?
C49 C56 1.555(8) . ?
C29 H29 0.9500 . ?
C48 H48 0.9500 . ?
C56 C55 1.492(8) . ?
C56 C57 1.586(9) . ?
C56 C58 1.525(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(7) . ?
C44 C46 1.511(9) . ?
C44 C45 1.523(9) . ?
C44 C47 1.544(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.351(8) . ?
C51 C54 1.498(9) . ?
C51 C52 1.524(10) . ?
C51 C53 1.505(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.377(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(9) . ?
C3 H3 0.9500 . ?
C9 C60 1.538(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.399(9) . ?
C60 C62 1.452(10) . ?
C60 C61 1.568(9) . ?
C60 C59 1.497(9) . ?
C21 H21 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
C17 O1 C1 111.3(4) . . ?
O1 C17 C16 115.1(4) . . ?
C18 C17 O1 120.6(4) . . ?
C18 C17 C16 123.8(5) . . ?
C19 C24 C25 118.6(5) . . ?
C23 C24 C19 118.5(5) . . ?
C23 C24 C25 122.8(5) . . ?
O1 C1 C6 118.9(5) . . ?
C2 C1 O1 117.1(4) . . ?
C2 C1 C6 124.0(5) . . ?
C34 C33 C42 119.3(5) . . ?
C32 C33 C34 118.6(5) . . ?
C32 C33 C42 122.1(5) . . ?
C33 C34 C35 119.7(5) . . ?
C13 C34 C33 120.2(5) . . ?
C13 C34 C35 120.2(5) . . ?
C33 C32 C15 121.4(5) . . ?
C33 C32 C31 118.7(5) . . ?
C15 C32 C31 119.9(5) . . ?
C24 C19 C18 119.6(4) . . ?
C20 C19 C24 119.0(5) . . ?
C20 C19 C18 121.3(5) . . ?
C50 C41 C40 122.1(5) . . ?
C42 C41 C50 118.6(5) . . ?
C42 C41 C40 119.2(5) . . ?
C32 C15 C16 116.9(5) . . ?
C32 C15 C14 119.3(4) . . ?
C16 C15 C14 123.1(5) . . ?
C34 C13 C14 121.2(5) . . ?
C34 C13 C12 118.0(5) . . ?
C14 C13 C12 120.5(5) . . ?
C35 C36 C11 119.7(5) . . ?
C35 C36 C37 118.1(5) . . ?
C37 C36 C11 122.0(5) . . ?
C31 C26 C25 118.6(5) . . ?
C27 C26 C31 118.3(5) . . ?
C27 C26 C25 122.2(5) . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 C18 119.4(5) . 2_655 ?
C19 C18 C18 121.7(4) . 2_655 ?
C15 C16 C17 123.0(5) . . ?
C25 C16 C17 115.8(4) . . ?
C25 C16 C15 121.2(5) . . ?
C15 C14 C6 125.0(4) . . ?
C13 C14 C15 117.5(5) . . ?
C13 C14 C6 117.1(5) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 C40 120.4(5) . . ?
C40 C35 C34 119.7(5) . . ?
C42 C43 C30 119.1(5) . . ?
C48 C43 C42 118.2(5) . . ?
C48 C43 C30 122.5(6) . . ?
C41 C50 H50 119.0 . . ?
C49 C50 C41 122.0(5) . . ?
C49 C50 H50 119.0 . . ?
C32 C31 C26 120.1(5) . . ?
C30 C31 C32 121.7(5) . . ?
C30 C31 C26 118.2(5) . . ?
C1 C6 C14 123.2(5) . . ?
C5 C6 C1 116.0(5) . . ?
C5 C6 C14 120.3(4) . . ?
C33 C42 C43 118.5(5) . . ?
C41 C42 C33 122.0(5) . . ?
C41 C42 C43 119.4(5) . . ?
C39 C38 C37 118.6(5) . . ?
C39 C38 C51 121.8(5) . . ?
C37 C38 C51 119.5(5) . . ?
C26 C25 C24 124.1(5) . . ?
C16 C25 C24 118.4(5) . . ?
C16 C25 C26 117.1(5) . . ?
C31 C30 C43 119.1(5) . . ?
C29 C30 C43 121.2(5) . . ?
C29 C30 C31 119.7(5) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.9(5) . . ?
C28 C27 H27 118.6 . . ?
C35 C40 C41 119.9(5) . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 C35 119.2(5) . . ?
C6 C5 C7 120.5(5) . . ?
C6 C5 C4 119.5(5) . . ?
C4 C5 C7 119.7(6) . . ?
C12 C7 C5 117.5(5) . . ?
C8 C7 C5 121.6(5) . . ?
C8 C7 C12 120.6(5) . . ?
C38 C39 C40 121.4(5) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C7 C12 C13 120.3(5) . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 C7 118.0(5) . . ?
C12 C11 C36 119.0(5) . . ?
C10 C11 C36 122.0(5) . . ?
C10 C11 C12 119.0(5) . . ?
C27 C28 C44 121.7(5) . . ?
C29 C28 C27 116.5(5) . . ?
C29 C28 C44 121.8(5) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 C11 124.0(5) . . ?
C9 C10 H10 118.0 . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.2(6) . . ?
C38 C37 H37 118.9 . . ?
C50 C49 C56 120.8(5) . . ?
C48 C49 C50 118.9(5) . . ?
C48 C49 C56 120.0(6) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 C30 123.7(6) . . ?
C28 C29 H29 118.1 . . ?
C43 C48 H48 118.6 . . ?
C49 C48 C43 122.9(6) . . ?
C49 C48 H48 118.6 . . ?
C49 C56 C57 106.8(5) . . ?
C55 C56 C49 113.3(5) . . ?
C55 C56 C57 109.9(5) . . ?
C55 C56 C58 110.1(5) . . ?
C58 C56 C49 106.6(5) . . ?
C58 C56 C57 110.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C28 C44 C45 113.5(5) . . ?
C28 C44 C47 109.8(5) . . ?
C46 C44 C28 109.8(5) . . ?
C46 C44 C45 106.9(6) . . ?
C46 C44 C47 106.2(6) . . ?
C45 C44 C47 110.4(6) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 122.0(6) . . ?
C22 C23 H23 119.0 . . ?
C54 C51 C38 113.5(5) . . ?
C54 C51 C52 102.6(7) . . ?
C54 C51 C53 108.2(6) . . ?
C52 C51 C38 112.8(5) . . ?
C53 C51 C38 108.0(5) . . ?
C53 C51 C52 111.7(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 H4 119.4 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.9 . . ?
C10 C9 C8 117.0(5) . . ?
C10 C9 C60 122.6(5) . . ?
C8 C9 C60 120.4(6) . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C9 C60 C61 111.1(5) . . ?
C62 C60 C9 108.7(6) . . ?
C62 C60 C61 109.1(7) . . ?
C62 C60 C59 114.9(6) . . ?
C59 C60 C9 109.5(6) . . ?
C59 C60 C61 103.6(6) . . ?
C20 C21 C22 118.9(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
O1 C17 C18 C19 174.0(5) . . . . ?
O1 C17 C18 C18 -1.5(8) . . . 2_655 ?
O1 C17 C16 C15 21.0(7) . . . . ?
O1 C17 C16 C25 -155.5(4) . . . . ?
O1 C1 C2 C3 179.6(5) . . . . ?
O1 C1 C6 C14 4.1(8) . . . . ?
O1 C1 C6 C5 176.3(5) . . . . ?
C17 O1 C1 C2 -111.8(5) . . . . ?
C17 O1 C1 C6 69.0(6) . . . . ?
C17 C16 C25 C24 -25.8(6) . . . . ?
C17 C16 C25 C26 147.7(5) . . . . ?
C24 C19 C18 C17 -11.5(8) . . . . ?
C24 C19 C18 C18 163.9(5) . . . 2_655 ?
C24 C19 C20 C21 1.5(9) . . . . ?
C24 C23 C22 C21 1.0(10) . . . . ?
C1 O1 C17 C18 100.8(5) . . . . ?
C1 O1 C17 C16 -86.6(5) . . . . ?
C1 C2 C3 C4 1.9(9) . . . . ?
C1 C6 C5 C7 -168.1(5) . . . . ?
C1 C6 C5 C4 6.0(8) . . . . ?
C33 C34 C13 C14 -8.1(7) . . . . ?
C33 C34 C13 C12 167.0(5) . . . . ?
C33 C34 C35 C36 -171.3(5) . . . . ?
C33 C34 C35 C40 5.2(7) . . . . ?
C33 C32 C15 C16 -177.0(4) . . . . ?
C33 C32 C15 C14 -6.1(7) . . . . ?
C33 C32 C31 C26 167.0(5) . . . . ?
C33 C32 C31 C30 -11.4(7) . . . . ?
C34 C33 C32 C15 11.3(7) . . . . ?
C34 C33 C32 C31 -171.2(4) . . . . ?
C34 C33 C42 C41 -1.8(7) . . . . ?
C34 C33 C42 C43 177.9(5) . . . . ?
C34 C13 C14 C15 13.1(7) . . . . ?
C34 C13 C14 C6 -173.4(5) . . . . ?
C34 C13 C12 C7 -169.4(5) . . . . ?
C34 C13 C12 C11 5.1(8) . . . . ?
C34 C35 C40 C41 -4.4(7) . . . . ?
C34 C35 C40 C39 -179.3(5) . . . . ?
C32 C33 C34 C13 -4.3(7) . . . . ?
C32 C33 C34 C35 175.3(4) . . . . ?
C32 C33 C42 C41 -179.1(5) . . . . ?
C32 C33 C42 C43 0.5(7) . . . . ?
C32 C15 C16 C17 -159.3(5) . . . . ?
C32 C15 C16 C25 17.0(7) . . . . ?
C32 C15 C14 C13 -6.1(7) . . . . ?
C32 C15 C14 C6 -179.0(5) . . . . ?
C32 C31 C30 C43 9.5(8) . . . . ?
C32 C31 C30 C29 -171.8(5) . . . . ?
C19 C24 C25 C26 -155.7(5) . . . . ?
C19 C24 C25 C16 17.2(7) . . . . ?
C19 C24 C23 C22 3.2(9) . . . . ?
C19 C20 C21 C22 2.6(10) . . . . ?
C41 C50 C49 C48 1.7(8) . . . . ?
C41 C50 C49 C56 -172.5(5) . . . . ?
C41 C40 C39 C38 -172.2(5) . . . . ?
C15 C32 C31 C26 -15.4(7) . . . . ?
C15 C32 C31 C30 166.2(5) . . . . ?
C15 C16 C25 C24 157.6(5) . . . . ?
C15 C16 C25 C26 -28.9(7) . . . . ?
C15 C14 C6 C1 -31.8(8) . . . . ?
C15 C14 C6 C5 156.3(5) . . . . ?
C13 C34 C35 C36 8.4(8) . . . . ?
C13 C34 C35 C40 -175.2(5) . . . . ?
C13 C14 C6 C1 155.2(5) . . . . ?
C13 C14 C6 C5 -16.7(7) . . . . ?
C13 C12 C11 C36 6.9(8) . . . . ?
C13 C12 C11 C10 -171.7(5) . . . . ?
C36 C35 C40 C41 172.0(5) . . . . ?
C36 C35 C40 C39 -2.8(8) . . . . ?
C36 C11 C10 C9 -175.9(6) . . . . ?
C26 C31 C30 C43 -168.9(5) . . . . ?
C26 C31 C30 C29 9.8(8) . . . . ?
C26 C27 C28 C29 3.3(8) . . . . ?
C26 C27 C28 C44 -174.4(5) . . . . ?
C18 C17 C16 C15 -166.6(5) . . . . ?
C18 C17 C16 C25 16.8(7) . . . . ?
C18 C19 C20 C21 177.5(6) . . . . ?
C16 C17 C18 C19 2.1(8) . . . . ?
C16 C17 C18 C18 -173.5(5) . . . 2_655 ?
C16 C15 C14 C13 164.2(4) . . . . ?
C16 C15 C14 C6 -8.7(8) . . . . ?
C14 C15 C16 C17 30.1(7) . . . . ?
C14 C15 C16 C25 -153.5(5) . . . . ?
C14 C13 C12 C7 5.7(8) . . . . ?
C14 C13 C12 C11 -179.8(5) . . . . ?
C14 C6 C5 C7 4.4(8) . . . . ?
C14 C6 C5 C4 178.4(5) . . . . ?
C2 C1 C6 C14 -174.9(5) . . . . ?
C2 C1 C6 C5 -2.7(8) . . . . ?
C35 C34 C13 C14 172.3(5) . . . . ?
C35 C34 C13 C12 -12.7(7) . . . . ?
C35 C36 C11 C12 -11.3(8) . . . . ?
C35 C36 C11 C10 167.3(5) . . . . ?
C35 C36 C37 C38 -3.9(8) . . . . ?
C35 C40 C39 C38 2.6(8) . . . . ?
C43 C30 C29 C28 174.5(5) . . . . ?
C50 C41 C42 C33 177.9(5) . . . . ?
C50 C41 C42 C43 -1.7(7) . . . . ?
C50 C41 C40 C35 -174.6(5) . . . . ?
C50 C41 C40 C39 0.2(8) . . . . ?
C50 C49 C48 C43 -1.2(8) . . . . ?
C50 C49 C56 C55 -13.4(8) . . . . ?
C50 C49 C56 C57 -134.5(6) . . . . ?
C50 C49 C56 C58 107.8(6) . . . . ?
C31 C32 C15 C16 5.5(7) . . . . ?
C31 C32 C15 C14 176.4(4) . . . . ?
C31 C26 C25 C24 -168.7(4) . . . . ?
C31 C26 C25 C16 18.2(7) . . . . ?
C31 C26 C27 C28 2.4(8) . . . . ?
C31 C30 C29 C28 -4.2(9) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
C6 C5 C7 C12 13.0(8) . . . . ?
C6 C5 C7 C8 -173.1(5) . . . . ?
C6 C5 C4 C3 -5.6(9) . . . . ?
C42 C33 C34 C13 178.3(4) . . . . ?
C42 C33 C34 C35 -2.1(7) . . . . ?
C42 C33 C32 C15 -171.4(5) . . . . ?
C42 C33 C32 C31 6.2(7) . . . . ?
C42 C41 C50 C49 -0.2(8) . . . . ?
C42 C41 C40 C35 0.6(7) . . . . ?
C42 C41 C40 C39 175.4(5) . . . . ?
C42 C43 C30 C31 -2.5(8) . . . . ?
C42 C43 C30 C29 178.9(5) . . . . ?
C42 C43 C48 C49 -0.7(8) . . . . ?
C25 C24 C19 C18 2.0(7) . . . . ?
C25 C24 C19 C20 178.0(5) . . . . ?
C25 C24 C23 C22 -179.3(5) . . . . ?
C25 C26 C31 C32 3.4(7) . . . . ?
C25 C26 C31 C30 -178.2(5) . . . . ?
C25 C26 C27 C28 171.3(5) . . . . ?
C30 C43 C42 C33 -2.4(7) . . . . ?
C30 C43 C42 C41 177.3(5) . . . . ?
C30 C43 C48 C49 -175.6(5) . . . . ?
C27 C26 C31 C32 172.7(5) . . . . ?
C27 C26 C31 C30 -9.0(7) . . . . ?
C27 C26 C25 C24 22.5(8) . . . . ?
C27 C26 C25 C16 -150.6(5) . . . . ?
C27 C28 C29 C30 -2.5(8) . . . . ?
C27 C28 C44 C46 -128.0(6) . . . . ?
C27 C28 C44 C45 -8.5(8) . . . . ?
C27 C28 C44 C47 115.6(7) . . . . ?
C40 C41 C50 C49 175.1(5) . . . . ?
C40 C41 C42 C33 2.6(7) . . . . ?
C40 C41 C42 C43 -177.1(5) . . . . ?
C5 C7 C12 C13 -18.0(8) . . . . ?
C5 C7 C12 C11 167.3(5) . . . . ?
C5 C7 C8 C9 -168.6(5) . . . . ?
C5 C4 C3 C2 1.5(10) . . . . ?
C7 C5 C4 C3 168.5(6) . . . . ?
C7 C12 C11 C36 -178.5(5) . . . . ?
C7 C12 C11 C10 2.9(8) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C7 C8 C9 C60 178.9(6) . . . . ?
C39 C38 C37 C36 3.7(8) . . . . ?
C39 C38 C51 C54 23.4(8) . . . . ?
C39 C38 C51 C52 139.5(7) . . . . ?
C39 C38 C51 C53 -96.6(8) . . . . ?
C12 C13 C14 C15 -161.8(5) . . . . ?
C12 C13 C14 C6 11.7(7) . . . . ?
C12 C7 C8 C9 5.1(9) . . . . ?
C12 C11 C10 C9 2.7(9) . . . . ?
C11 C36 C35 C34 3.8(8) . . . . ?
C11 C36 C35 C40 -172.6(5) . . . . ?
C11 C36 C37 C38 172.0(5) . . . . ?
C11 C10 C9 C8 -4.4(9) . . . . ?
C11 C10 C9 C60 177.2(6) . . . . ?
C10 C9 C60 C62 76.8(8) . . . . ?
C10 C9 C60 C61 -163.2(6) . . . . ?
C10 C9 C60 C59 -49.4(8) . . . . ?
C37 C36 C35 C34 179.8(5) . . . . ?
C37 C36 C35 C40 3.4(8) . . . . ?
C37 C36 C11 C12 172.9(5) . . . . ?
C37 C36 C11 C10 -8.6(8) . . . . ?
C37 C38 C39 C40 -3.0(8) . . . . ?
C37 C38 C51 C54 -160.3(6) . . . . ?
C37 C38 C51 C52 -44.2(8) . . . . ?
C37 C38 C51 C53 79.7(8) . . . . ?
C29 C28 C44 C46 54.5(8) . . . . ?
C29 C28 C44 C45 174.0(6) . . . . ?
C29 C28 C44 C47 -61.9(7) . . . . ?
C48 C43 C42 C33 -177.5(5) . . . . ?
C48 C43 C42 C41 2.2(8) . . . . ?
C48 C43 C30 C31 172.4(5) . . . . ?
C48 C43 C30 C29 -6.3(8) . . . . ?
C48 C49 C56 C55 172.5(5) . . . . ?
C48 C49 C56 C57 51.3(7) . . . . ?
C48 C49 C56 C58 -66.3(7) . . . . ?
C56 C49 C48 C43 173.0(5) . . . . ?
C8 C7 C12 C13 168.1(5) . . . . ?
C8 C7 C12 C11 -6.6(8) . . . . ?
C8 C9 C60 C62 -101.6(8) . . . . ?
C8 C9 C60 C61 18.5(8) . . . . ?
C8 C9 C60 C59 132.2(6) . . . . ?
C44 C28 C29 C30 175.1(5) . . . . ?
C23 C24 C19 C18 179.6(5) . . . . ?
C23 C24 C19 C20 -4.4(8) . . . . ?
C23 C24 C25 C26 26.7(8) . . . . ?
C23 C24 C25 C16 -160.3(5) . . . . ?
C23 C22 C21 C20 -4.0(10) . . . . ?
C51 C38 C39 C40 173.3(5) . . . . ?
C51 C38 C37 C36 -172.7(5) . . . . ?
C4 C5 C7 C12 -161.0(5) . . . . ?
C4 C5 C7 C8 12.8(9) . . . . ?
C20 C19 C18 C17 172.6(5) . . . . ?
C20 C19 C18 C18 -12.0(8) . . . 2_655 ?

_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 -0.173 0.750 0.077 1028 340 ' '
2 0.000 0.488 0.250 316 27 ' '
3 -0.173 0.250 0.577 1028 340 ' '
4 0.000 0.512 0.750 311 27 ' '
5 0.084 0.009 0.310 7 1 ' '
6 0.084 -0.009 0.810 7 1 ' '
7 0.500 0.988 0.250 316 27 ' '
8 0.500 0.012 0.750 311 27 ' '
9 0.415 0.509 0.190 7 1 ' '
10 0.415 0.490 0.690 7 1 ' '
11 0.584 0.509 0.310 7 1 ' '
12 0.584 0.490 0.810 7 1 ' '
13 0.915 0.009 0.190 7 1 ' '
14 0.915 -0.009 0.690 7 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
